Entering Gaussian System, Link 0=g16 Initial command: /opt/exp_soft/local/skylake/gaussian/A.03/g16/l1.exe "/mnt/storage_5/scratch/pl0538-01/qcg-11813/Gau-98154.inp" -scrdir="/mnt/storage_5/scratch/pl0538-01/qcg-11813/" Entering Link 1 = /opt/exp_soft/local/skylake/gaussian/A.03/g16/l1.exe PID= 98155. 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 14-Aug-2025 ****************************************** %chk=Ravuconazole_APF_opt_acetonitrile.chk %mem=4000MB %rwf=/mnt/storage_5/scratch/pl0538-01/qcg-11813/13073.rwf,500GB %NProcShared=8 Will use up to 8 processors via shared memory. ---------------------------------------------------------------------- # apf/6-31g(d,p) nosymm opt=(vtight, maxcycles=500) int=ultrafine scrf (cpcm, solvent=acetonitrile) ---------------------------------------------------------------------- 1/6=500,7=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=2,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/6=500,7=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=2,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 7/30=1/1,2,3,16; 1/6=500,7=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 0.85673 -2.06916 2.4312 F -3.56918 -1.14251 1.73203 F -7.01038 -1.11214 -1.43804 O -0.87354 0.29006 -1.25858 N -2.13055 2.04072 0.73055 N 1.4792 -0.7655 0.31491 N -1.8232 2.74306 -0.3824 N -3.48458 3.76161 0.75083 N 8.26722 2.33139 -1.20097 C -1.56127 -0.2099 -0.13884 C -0.88674 -1.56235 0.25623 C -1.43803 0.8016 1.0255 C -3.0382 -0.45764 -0.47621 C -0.80534 -2.51384 -0.94064 C 0.47839 -1.38343 0.86627 C -3.96898 -0.90737 0.46195 C -3.51936 -0.24266 -1.77009 C 2.60514 -0.79073 1.10827 C -5.30418 -1.13473 0.17091 C -4.85102 -0.45675 -2.11354 C -3.12197 2.65974 1.39006 C 2.45036 -1.45771 2.29927 C -5.72244 -0.89977 -1.13061 C 3.82877 -0.12911 0.63212 C -2.66549 3.76267 -0.32675 C 5.0163 -0.14381 1.38056 C 3.81863 0.53787 -0.6024 C 6.15828 0.48633 0.91481 C 4.955 1.17182 -1.07923 C 6.13446 1.14979 -0.32148 C 7.30993 1.80103 -0.80626 H -1.52709 -2.01202 1.02102 H -0.38002 1.02659 1.18231 H -1.85919 0.40138 1.94754 H -0.15217 -2.1007 -1.71064 H -1.79686 -2.67809 -1.37017 H -0.40399 -3.47985 -0.62341 H -1.07215 1.24533 -1.31533 H -2.81561 0.09542 -2.52222 H -5.98909 -1.48241 0.93502 H -5.2109 -0.28637 -3.12193 H -3.53538 2.28311 2.31532 H 3.17005 -1.62185 3.08844 H -2.67978 4.52895 -1.08979 H 5.05646 -0.65263 2.33786 H 2.90249 0.55125 -1.18176 H 7.07025 0.46791 1.50183 H 4.93538 1.68463 -2.03504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.75 estimate D2E/DX2 ! ! R2 R(1,22) 1.712 estimate D2E/DX2 ! ! R3 R(2,16) 1.3521 estimate D2E/DX2 ! ! R4 R(3,23) 1.341 estimate D2E/DX2 ! ! R5 R(4,10) 1.406 estimate D2E/DX2 ! ! R6 R(4,38) 0.9774 estimate D2E/DX2 ! ! R7 R(5,7) 1.3514 estimate D2E/DX2 ! ! R8 R(5,12) 1.4498 estimate D2E/DX2 ! ! R9 R(5,21) 1.342 estimate D2E/DX2 ! ! R10 R(6,15) 1.299 estimate D2E/DX2 ! ! R11 R(6,18) 1.3776 estimate D2E/DX2 ! ! R12 R(7,25) 1.3237 estimate D2E/DX2 ! ! R13 R(8,21) 1.3245 estimate D2E/DX2 ! ! R14 R(8,25) 1.3535 estimate D2E/DX2 ! ! R15 R(9,31) 1.1634 estimate D2E/DX2 ! ! R16 R(10,11) 1.5621 estimate D2E/DX2 ! ! R17 R(10,12) 1.5473 estimate D2E/DX2 ! ! R18 R(10,13) 1.5351 estimate D2E/DX2 ! ! R19 R(11,14) 1.5312 estimate D2E/DX2 ! ! R20 R(11,15) 1.5059 estimate D2E/DX2 ! ! R21 R(11,32) 1.0941 estimate D2E/DX2 ! ! R22 R(12,33) 1.093 estimate D2E/DX2 ! ! R23 R(12,34) 1.0898 estimate D2E/DX2 ! ! R24 R(13,16) 1.396 estimate D2E/DX2 ! ! R25 R(13,17) 1.3971 estimate D2E/DX2 ! ! R26 R(14,35) 1.091 estimate D2E/DX2 ! ! R27 R(14,36) 1.093 estimate D2E/DX2 ! ! R28 R(14,37) 1.0931 estimate D2E/DX2 ! ! R29 R(16,19) 1.3853 estimate D2E/DX2 ! ! R30 R(17,20) 1.3918 estimate D2E/DX2 ! ! R31 R(17,39) 1.0841 estimate D2E/DX2 ! ! R32 R(18,22) 1.3738 estimate D2E/DX2 ! ! R33 R(18,24) 1.4703 estimate D2E/DX2 ! ! R34 R(19,23) 1.3871 estimate D2E/DX2 ! ! R35 R(19,40) 1.0834 estimate D2E/DX2 ! ! R36 R(20,23) 1.3863 estimate D2E/DX2 ! ! R37 R(20,41) 1.0842 estimate D2E/DX2 ! ! R38 R(21,42) 1.0811 estimate D2E/DX2 ! ! R39 R(22,43) 1.0806 estimate D2E/DX2 ! ! R40 R(24,26) 1.4038 estimate D2E/DX2 ! ! R41 R(24,27) 1.4032 estimate D2E/DX2 ! ! R42 R(25,44) 1.0815 estimate D2E/DX2 ! ! R43 R(26,28) 1.385 estimate D2E/DX2 ! ! R44 R(26,45) 1.0849 estimate D2E/DX2 ! ! R45 R(27,29) 1.3859 estimate D2E/DX2 ! ! R46 R(27,46) 1.084 estimate D2E/DX2 ! ! R47 R(28,30) 1.4033 estimate D2E/DX2 ! ! R48 R(28,47) 1.0847 estimate D2E/DX2 ! ! R49 R(29,30) 1.4021 estimate D2E/DX2 ! ! R50 R(29,48) 1.0849 estimate D2E/DX2 ! ! R51 R(30,31) 1.4286 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.5637 estimate D2E/DX2 ! ! A2 A(10,4,38) 107.1217 estimate D2E/DX2 ! ! A3 A(7,5,12) 120.2036 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.451 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.3239 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.1193 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.7663 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.6627 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.3415 estimate D2E/DX2 ! ! A10 A(4,10,12) 109.1411 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.6696 estimate D2E/DX2 ! ! A12 A(11,10,12) 109.9549 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.3475 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.3359 estimate D2E/DX2 ! ! A15 A(10,11,14) 111.3019 estimate D2E/DX2 ! ! A16 A(10,11,15) 113.0184 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.2534 estimate D2E/DX2 ! ! A18 A(14,11,15) 110.0167 estimate D2E/DX2 ! ! A19 A(14,11,32) 108.7899 estimate D2E/DX2 ! ! A20 A(15,11,32) 107.23 estimate D2E/DX2 ! ! A21 A(5,12,10) 111.5667 estimate D2E/DX2 ! ! A22 A(5,12,33) 108.3992 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.5414 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.6408 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.4573 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.166 estimate D2E/DX2 ! ! A27 A(10,13,16) 123.0787 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.6676 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.2532 estimate D2E/DX2 ! ! A30 A(11,14,35) 110.3778 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.6309 estimate D2E/DX2 ! ! A32 A(11,14,37) 109.989 estimate D2E/DX2 ! ! A33 A(35,14,36) 108.8239 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.6426 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.3203 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.5407 estimate D2E/DX2 ! ! A37 A(1,15,11) 120.7771 estimate D2E/DX2 ! ! A38 A(6,15,11) 125.6607 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.35 estimate D2E/DX2 ! ! A40 A(2,16,19) 116.9861 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.6638 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.3025 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.8363 estimate D2E/DX2 ! ! A44 A(20,17,39) 119.8595 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.5873 estimate D2E/DX2 ! ! A46 A(6,18,24) 119.0426 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.3701 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.3827 estimate D2E/DX2 ! ! A49 A(16,19,40) 120.9166 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.7006 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.4004 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.5306 estimate D2E/DX2 ! ! A53 A(23,20,41) 120.069 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.4143 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.8455 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.7389 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.187 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.6261 estimate D2E/DX2 ! ! A59 A(18,22,43) 129.1867 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.5458 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.4574 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.9967 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.7802 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.524 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.6958 estimate D2E/DX2 ! ! A66 A(7,25,8) 114.7037 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.6356 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.6601 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.8954 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.4435 estimate D2E/DX2 ! ! A71 A(28,26,45) 118.6611 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.9442 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.8276 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.2281 estimate D2E/DX2 ! ! A75 A(26,28,30) 119.8283 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.2329 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.9388 estimate D2E/DX2 ! ! A78 A(27,29,30) 119.7789 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.3005 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.9206 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.8574 estimate D2E/DX2 ! ! A82 A(28,30,31) 120.0351 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.1075 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9963 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9977 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.4057 estimate D2E/DX2 ! ! D2 D(22,1,15,11) 178.8148 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.2143 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 179.9201 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -160.6877 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -41.5548 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 80.0536 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 178.4129 estimate D2E/DX2 ! ! D9 D(21,5,7,25) -0.0712 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -56.2287 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 63.3547 estimate D2E/DX2 ! ! D12 D(7,5,12,34) -178.7399 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 121.8963 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -118.5203 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -0.6149 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -0.2149 estimate D2E/DX2 ! ! D17 D(7,5,21,42) -179.8231 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -178.4964 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 1.8954 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.4753 estimate D2E/DX2 ! ! D21 D(18,6,15,11) -178.793 estimate D2E/DX2 ! ! D22 D(15,6,18,22) 0.3101 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.7339 estimate D2E/DX2 ! ! D24 D(5,7,25,8) 0.3393 estimate D2E/DX2 ! ! D25 D(5,7,25,44) -179.9262 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 0.3918 estimate D2E/DX2 ! ! D27 D(25,8,21,42) 179.981 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4643 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.8073 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -52.9482 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 71.4428 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -171.2287 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -171.557 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -47.166 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 70.1625 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 67.1553 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -168.4538 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -51.1252 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 66.323 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -53.1174 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -173.4403 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -176.1812 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 64.3783 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -55.9446 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -55.4873 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -174.9277 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 64.7493 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -177.5737 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 2.7131 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 64.385 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -115.3281 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -56.6717 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 123.6151 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 64.6202 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -55.8863 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -175.5131 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -61.4469 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 178.0466 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 58.4197 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.6371 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.8564 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -58.7704 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 125.4554 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -56.3398 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -109.4548 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 68.75 estimate D2E/DX2 ! ! D67 D(32,11,15,1) 8.7024 estimate D2E/DX2 ! ! D68 D(32,11,15,6) -173.0927 estimate D2E/DX2 ! ! D69 D(10,13,16,2) -0.0679 estimate D2E/DX2 ! ! D70 D(10,13,16,19) 179.9915 estimate D2E/DX2 ! ! D71 D(17,13,16,2) 179.657 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.2836 estimate D2E/DX2 ! ! D73 D(10,13,17,20) 179.9757 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.4519 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.2437 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.2801 estimate D2E/DX2 ! ! D77 D(2,16,19,23) -179.8212 estimate D2E/DX2 ! ! D78 D(2,16,19,40) 0.1796 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1207 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.8785 estimate D2E/DX2 ! ! D81 D(13,17,20,23) -0.0483 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9665 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.4661 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.452 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.0008 estimate D2E/DX2 ! ! D86 D(6,18,22,43) 179.8517 estimate D2E/DX2 ! ! D87 D(24,18,22,1) -179.9514 estimate D2E/DX2 ! ! D88 D(24,18,22,43) -0.1006 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -178.6286 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 1.3916 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 1.3217 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -178.6581 estimate D2E/DX2 ! ! D93 D(16,19,23,3) -179.9914 estimate D2E/DX2 ! ! D94 D(16,19,23,20) 0.0958 estimate D2E/DX2 ! ! D95 D(40,19,23,3) 0.0079 estimate D2E/DX2 ! ! D96 D(40,19,23,20) -179.905 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.9577 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1302 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.1229 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.7892 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.9562 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 0.1373 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.0238 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -179.8827 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.9712 estimate D2E/DX2 ! ! D106 D(18,24,27,46) 0.0303 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.0092 estimate D2E/DX2 ! ! D108 D(26,24,27,46) -179.9502 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.0223 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.9761 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 179.8859 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.0679 estimate D2E/DX2 ! ! D113 D(24,27,29,30) -0.0066 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.984 estimate D2E/DX2 ! ! D115 D(46,27,29,30) 179.9336 estimate D2E/DX2 ! ! D116 D(46,27,29,48) -0.0439 estimate D2E/DX2 ! ! D117 D(26,28,30,29) 0.006 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9885 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.9599 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.0346 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.0083 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.9972 estimate D2E/DX2 ! ! D123 D(48,29,30,28) 179.9858 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0196 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= 288 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.856728 -2.069157 2.431199 2 9 0 -3.569176 -1.142510 1.732025 3 9 0 -7.010379 -1.112135 -1.438036 4 8 0 -0.873535 0.290057 -1.258579 5 7 0 -2.130553 2.040722 0.730546 6 7 0 1.479199 -0.765496 0.314909 7 7 0 -1.823199 2.743063 -0.382397 8 7 0 -3.484577 3.761608 0.750832 9 7 0 8.267224 2.331394 -1.200968 10 6 0 -1.561270 -0.209895 -0.138842 11 6 0 -0.886742 -1.562348 0.256227 12 6 0 -1.438028 0.801600 1.025502 13 6 0 -3.038199 -0.457644 -0.476214 14 6 0 -0.805337 -2.513839 -0.940637 15 6 0 0.478389 -1.383429 0.866273 16 6 0 -3.968977 -0.907370 0.461945 17 6 0 -3.519361 -0.242655 -1.770085 18 6 0 2.605141 -0.790728 1.108272 19 6 0 -5.304183 -1.134729 0.170914 20 6 0 -4.851016 -0.456754 -2.113539 21 6 0 -3.121972 2.659735 1.390055 22 6 0 2.450361 -1.457711 2.299269 23 6 0 -5.722441 -0.899766 -1.130611 24 6 0 3.828775 -0.129111 0.632123 25 6 0 -2.665494 3.762674 -0.326750 26 6 0 5.016303 -0.143812 1.380558 27 6 0 3.818625 0.537866 -0.602404 28 6 0 6.158278 0.486327 0.914805 29 6 0 4.955004 1.171815 -1.079233 30 6 0 6.134463 1.149794 -0.321483 31 6 0 7.309925 1.801030 -0.806256 32 1 0 -1.527092 -2.012023 1.021019 33 1 0 -0.380019 1.026585 1.182307 34 1 0 -1.859192 0.401376 1.947536 35 1 0 -0.152174 -2.100700 -1.710641 36 1 0 -1.796860 -2.678086 -1.370171 37 1 0 -0.403986 -3.479853 -0.623410 38 1 0 -1.072145 1.245334 -1.315329 39 1 0 -2.815608 0.095420 -2.522216 40 1 0 -5.989094 -1.482405 0.935023 41 1 0 -5.210902 -0.286368 -3.121926 42 1 0 -3.535379 2.283110 2.315324 43 1 0 3.170049 -1.621852 3.088441 44 1 0 -2.679779 4.528952 -1.089794 45 1 0 5.056458 -0.652634 2.337862 46 1 0 2.902489 0.551251 -1.181760 47 1 0 7.070250 0.467909 1.501834 48 1 0 4.935379 1.684634 -2.035039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.575603 0.000000 3 F 8.819198 4.678898 0.000000 4 O 4.708945 4.273458 6.297555 0.000000 5 N 5.357908 3.633946 6.201287 2.932838 0.000000 6 N 2.562360 5.257038 8.675593 3.020830 4.591070 7 N 6.185127 4.755722 6.548569 2.772507 1.351441 8 N 7.461125 5.002027 6.401234 4.786119 2.189804 9 N 9.352697 12.679543 15.662671 9.366101 10.579650 10 C 3.988569 2.898551 5.674040 1.405967 2.478950 11 C 2.833205 3.090258 6.369627 2.392951 3.841114 12 C 3.934862 2.969938 6.386118 2.407770 1.449832 13 C 5.120594 2.372193 4.139043 2.420108 2.919233 14 C 3.785430 4.081969 6.380809 2.822689 5.029222 15 C 1.749960 4.146125 7.839967 3.023781 4.306949 16 C 5.339957 1.352122 3.591933 3.738422 3.484709 17 C 6.335381 3.616213 3.612957 2.746965 3.660021 18 C 2.538004 6.215707 9.952146 4.344107 5.530514 19 C 6.628640 2.333962 2.345279 4.868686 4.524224 20 C 7.472137 4.111172 2.355563 4.136307 4.661236 21 C 6.267093 3.843696 6.111040 4.205485 1.342029 22 C 1.711998 6.054415 10.178039 5.173129 5.973667 23 C 7.572281 3.590287 1.341043 4.994391 5.001203 24 C 3.979136 7.547611 11.078770 5.085486 6.342827 25 C 7.350006 5.395927 6.623952 4.017274 2.090252 26 C 4.702432 8.650513 12.390448 6.468654 7.501484 27 C 4.977163 7.927977 10.985814 4.744296 6.279176 28 C 6.077531 9.896682 13.472359 7.362643 8.435331 29 C 6.294673 9.269354 12.186696 5.897587 7.364470 30 C 6.767082 10.179988 13.384688 7.122453 8.379201 31 C 8.191656 11.552582 14.627262 8.334066 9.567750 32 H 2.770284 2.330599 6.076445 3.305038 4.107710 33 H 3.559901 3.895881 7.443252 2.596913 2.072904 34 H 3.703200 2.313887 6.347247 3.356052 2.059650 35 H 4.263065 4.944288 6.934447 2.537802 5.198534 36 H 4.675761 3.888794 5.444042 3.110443 5.176052 37 H 3.593063 4.585812 7.064993 3.851771 5.940621 38 H 5.361239 4.606878 6.390254 0.977354 2.436898 39 H 6.535118 4.494319 4.497748 2.325147 3.851488 40 H 7.031934 2.570359 2.609891 5.841443 5.229013 41 H 8.416156 5.195102 2.599133 4.755742 5.453938 42 H 6.184356 3.475090 6.139302 4.881645 2.131621 43 H 2.446120 6.891066 11.153023 6.237191 6.860794 44 H 8.272806 6.396809 7.120199 4.610774 3.131545 45 H 4.433168 8.660749 12.652158 6.999133 7.841604 46 H 4.909700 7.296672 10.054725 3.785826 5.586318 47 H 6.775565 10.763076 14.470780 8.411612 9.366077 48 H 7.118542 9.721676 12.283300 6.024219 7.596227 6 7 8 9 10 6 N 0.000000 7 N 4.868475 0.000000 8 N 6.732293 2.254289 0.000000 9 N 7.613533 10.131938 11.998328 0.000000 10 C 3.123945 2.974540 4.501496 10.207133 0.000000 11 C 2.497217 4.452118 5.944568 10.053842 1.562113 12 C 3.386879 2.428953 3.609079 10.074193 1.547258 13 C 4.596470 3.424843 4.416671 11.666902 1.535096 14 C 3.138822 5.383558 7.029981 10.288606 2.553912 15 C 1.299025 4.887169 6.495370 8.873519 2.558837 16 C 5.452006 4.317747 4.702920 12.766342 2.577687 17 C 5.441155 3.703668 4.731845 12.077798 2.548754 18 C 1.377609 5.858325 7.611583 6.865815 4.387669 19 C 6.794950 5.240293 5.255605 14.074060 3.867902 20 C 6.787069 4.733218 5.278859 13.442276 3.844840 21 C 5.836002 2.198941 1.324467 11.684819 3.606673 22 C 2.315168 6.565147 8.053722 7.774630 4.857429 23 C 7.346508 5.388331 5.502388 14.358136 4.332998 24 C 2.454815 6.420548 8.284739 5.395752 5.445502 25 C 6.172077 1.323693 1.353544 11.060612 4.127460 26 C 3.746092 7.630259 9.376237 4.833157 6.751105 27 C 2.830747 6.061475 8.096945 4.833741 5.451358 28 C 4.880647 8.395211 10.185234 3.511185 7.822168 29 C 4.216399 6.992742 9.015691 3.511445 6.727205 30 C 5.073934 8.115824 10.024837 2.591977 7.817059 31 C 6.468495 9.191357 11.081050 1.163402 9.120711 32 H 3.330197 4.966699 6.102423 10.942172 2.143388 33 H 2.724083 2.734477 4.159904 9.064069 2.160942 34 H 3.895115 3.303541 3.919839 10.778792 2.194398 35 H 2.923525 5.293260 7.178469 9.528352 2.833946 36 H 4.150911 5.510467 6.986895 11.243189 2.768328 37 H 3.434321 6.387248 7.988576 10.454379 3.502390 38 H 3.634621 1.917716 4.052220 9.403001 1.934181 39 H 5.218795 3.545943 4.959969 11.383077 2.710545 40 H 7.528207 6.078228 5.814310 14.911409 4.730549 41 H 7.536501 5.306506 5.862129 13.863717 4.714282 42 H 6.200133 3.228129 2.153177 12.315359 4.016853 43 H 3.359286 7.485434 8.872999 7.746507 5.898674 44 H 6.877606 2.103221 2.150447 11.165953 4.961053 45 H 4.111187 8.140039 9.744407 5.633539 7.079859 46 H 2.449407 5.270213 7.405128 5.652403 4.646737 47 H 5.847215 9.371237 11.082275 3.494347 8.812171 48 H 4.844644 7.037747 9.108818 3.495020 7.027891 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526976 2.530098 0.000000 14 C 1.531158 3.906166 3.070716 0.000000 15 C 1.505905 2.910732 3.876305 2.488112 0.000000 16 C 3.157766 3.105459 1.395974 3.815311 4.491011 17 C 3.574663 3.638368 1.397082 3.634857 4.922779 18 C 3.676224 4.346214 5.871016 4.335724 2.221021 19 C 4.438910 4.407589 2.451918 4.834988 5.829538 20 C 4.749063 4.804739 2.442773 4.687730 6.175805 21 C 4.909970 2.534015 3.634285 6.129012 5.439129 22 C 3.914234 4.674028 6.231190 4.712957 2.438784 23 C 5.074083 5.089171 2.798010 5.178729 6.532363 24 C 4.942830 5.362852 6.963596 5.443849 3.585139 25 C 5.644438 3.478968 4.239379 6.575078 6.147331 26 C 6.174326 6.532860 8.271705 6.700483 4.732209 27 C 5.223851 5.509268 6.929863 5.550525 4.123780 28 C 7.366349 7.603651 9.348861 7.806125 5.979923 29 C 6.586737 6.740759 8.179857 6.839941 5.509478 30 C 7.548959 7.699235 9.313728 7.871873 6.310242 31 C 8.923370 8.993380 10.596896 9.192042 7.720623 32 H 1.094149 2.815036 2.634624 2.149615 2.107375 33 H 2.795884 1.092973 3.466922 4.149987 2.577772 34 H 2.768104 1.089819 2.828876 4.236819 3.133519 35 H 2.167483 4.190852 3.542963 1.090968 2.748195 36 H 2.172178 4.239838 2.696376 1.092975 3.443048 37 H 2.164172 4.703083 4.011794 1.093114 2.718958 38 H 3.222924 2.410448 2.733060 3.787210 3.751525 39 H 3.766758 3.870752 2.131091 3.653877 4.951693 40 H 5.147927 5.092845 3.427755 5.608324 6.468606 41 H 5.633685 5.711341 3.427793 5.397097 7.034011 42 H 5.103205 2.873568 3.943552 6.408208 5.626152 43 H 4.947983 5.600287 7.252895 5.729992 3.498558 44 H 6.490816 4.462015 5.036972 7.289491 6.982583 45 H 6.362578 6.783467 8.572077 6.969453 4.863985 46 H 4.570928 4.875938 6.066913 4.816731 3.716677 47 H 8.305853 8.528132 10.341666 8.768201 6.876337 48 H 7.049106 7.125095 8.402216 7.195882 6.139657 16 17 18 19 20 16 C 0.000000 17 C 2.371910 0.000000 18 C 6.606843 6.789319 0.000000 19 C 1.385340 2.783678 7.972100 0.000000 20 C 2.759378 1.391799 8.129322 2.425641 0.000000 21 C 3.781937 4.309092 6.692154 4.543821 4.997726 22 C 6.699741 7.326226 1.373790 8.047805 8.589814 23 C 2.368740 2.386270 8.623985 1.387125 1.386286 24 C 7.838340 7.731662 1.470284 9.199723 9.109598 25 C 4.912272 4.342230 7.111424 5.585240 5.076681 26 C 9.064333 9.099114 2.511243 10.438275 10.472375 27 C 7.991764 7.471194 2.482764 9.307052 8.856381 28 C 10.232730 10.069595 3.780619 11.600397 11.457086 29 C 9.291699 8.619331 3.762793 10.589331 9.994001 30 C 10.340463 9.860714 4.273867 11.674936 11.246031 31 C 11.668650 11.062507 5.702423 12.988043 12.437647 32 H 2.737814 3.858764 4.309817 3.969728 4.826260 33 H 4.140015 4.492556 3.495610 5.471890 5.749149 34 H 2.893266 4.122092 4.696354 4.169409 5.116613 35 H 4.551060 3.846273 4.155128 5.569250 4.994397 36 H 3.348160 3.009695 5.392811 4.130158 3.848997 37 H 4.528225 4.636796 4.391465 5.490217 5.579936 38 H 4.022993 2.899962 4.851992 5.077772 4.220676 39 H 3.352770 1.084096 6.584089 3.867715 2.148208 40 H 2.152984 3.867062 8.623764 1.083441 3.411878 41 H 3.843456 2.165801 8.901656 3.401649 1.084156 42 H 3.715129 4.803156 6.972190 4.405540 5.371460 43 H 7.640331 8.381865 2.220576 8.975626 9.630968 44 H 5.798579 4.892436 7.814145 6.368215 5.533497 45 H 9.221845 9.517772 2.745890 10.595799 10.863304 46 H 7.214318 6.497428 2.670874 8.486561 7.874080 47 H 11.173061 11.106314 4.655776 12.548561 12.491697 48 H 9.604216 8.675671 4.630101 10.847289 10.018245 21 22 23 24 25 21 C 0.000000 22 C 6.987913 0.000000 23 C 5.078016 8.880882 0.000000 24 C 7.527616 2.538618 9.743042 0.000000 25 C 2.090996 7.766619 5.632891 7.631576 0.000000 26 C 8.607641 3.025628 11.054323 1.403779 8.785530 27 C 7.526228 3.778119 9.663215 1.403216 7.247012 28 C 9.543196 4.409612 12.134927 2.425955 9.493938 29 C 8.576061 4.960033 10.876669 2.426837 8.083982 30 C 9.533670 5.219199 12.059915 2.803776 9.179674 31 C 10.695122 6.624127 13.313229 4.232350 10.177768 32 H 4.950268 4.214418 4.844335 5.690510 6.038176 33 H 3.198225 3.928153 6.132038 4.399123 3.871283 34 H 2.646806 4.706609 5.108097 5.862141 4.137732 35 H 6.410597 4.823484 5.727700 5.022316 6.527717 36 H 6.153625 5.743953 4.316248 6.492628 6.582298 37 H 7.009710 4.558334 5.932964 5.542571 7.593196 38 H 3.677149 5.725367 5.124532 5.449833 3.138957 39 H 4.687796 7.306803 3.372927 7.358538 4.276840 40 H 5.058139 8.549045 2.162733 9.915326 6.336343 41 H 5.779371 9.458137 2.145522 9.789452 5.539571 42 H 1.081145 7.058547 5.175752 7.929864 3.150613 43 H 7.797822 1.080595 9.869052 2.948847 8.643507 44 H 3.136743 8.581621 6.223378 8.186807 1.081491 45 H 8.874505 2.727889 11.325901 2.165832 9.285668 46 H 6.881429 4.044492 8.746284 2.147339 6.484344 47 H 10.425832 5.068263 13.132145 3.408811 10.439535 48 H 8.809257 5.902193 11.003919 3.409985 8.062864 26 27 28 29 30 26 C 0.000000 27 C 2.414798 0.000000 28 C 1.384957 2.789005 0.000000 29 C 2.790197 1.385863 2.427745 0.000000 30 C 2.412600 2.411737 1.403269 1.402067 0.000000 31 C 3.718234 3.718376 2.452914 2.452770 1.428575 32 H 6.814360 6.141183 8.081952 7.521001 8.396358 33 H 5.525344 4.588317 6.566031 5.796389 6.686930 34 H 6.920342 6.225627 8.084155 7.495877 8.343087 35 H 6.332304 4.894636 7.308042 6.098467 7.212300 36 H 7.772274 6.516555 8.861086 7.777792 8.868951 37 H 6.672675 5.828632 7.820486 7.110877 8.017238 38 H 6.801965 4.992836 7.604512 6.032219 7.275442 39 H 8.753725 6.920584 9.617512 7.976418 9.276783 40 H 11.095454 10.130969 12.305891 11.440078 12.469479 41 H 11.175348 9.410617 12.089272 10.471129 11.773799 42 H 8.938401 8.101876 9.957754 9.211112 10.086773 43 H 2.917211 4.325201 4.254247 5.325424 5.300693 44 H 9.336329 7.641700 9.923330 8.340287 9.471002 45 H 1.084871 3.405096 2.129866 3.874977 3.388651 46 H 3.393640 1.084038 3.872978 2.146725 3.397644 47 H 2.146533 3.873728 1.084728 3.410520 2.159895 48 H 3.875057 2.148177 3.410719 1.084866 2.158734 31 32 33 34 35 31 C 0.000000 32 H 9.796488 0.000000 33 H 7.980563 3.251912 0.000000 34 H 9.675490 2.606380 1.778880 0.000000 35 H 8.469022 3.059449 4.266260 4.749374 0.000000 36 H 10.164350 2.496839 4.716691 4.527047 1.776031 37 H 9.350165 2.473871 4.854809 4.877635 1.774132 38 H 8.415881 4.034337 2.600976 3.460924 3.492644 39 H 10.410574 4.319271 4.530193 4.581160 3.546192 40 H 13.808581 4.494146 6.149626 4.650796 6.438281 41 H 12.903126 5.806232 6.602098 6.116077 5.556461 42 H 11.295897 4.914937 3.580346 2.546722 6.846332 43 H 6.635010 5.146805 4.821882 5.539710 5.856420 44 H 10.359350 6.969116 4.766331 5.189954 7.122256 45 H 4.580837 6.850193 5.806062 7.006390 6.754044 46 H 4.596569 5.571696 4.073035 5.699874 4.079648 47 H 2.676179 8.960777 7.478016 8.940806 8.311507 48 H 2.676177 8.047875 6.248024 7.979590 6.349581 36 37 38 39 40 36 H 0.000000 37 H 1.772168 0.000000 38 H 3.990168 4.822093 0.000000 39 H 3.171339 4.712108 2.412165 0.000000 40 H 4.931369 6.132858 6.056487 4.951065 0.000000 41 H 4.521575 6.288670 4.768565 2.498569 4.300572 42 H 6.420186 7.187038 4.508452 5.357784 4.701601 43 H 6.757591 5.477567 6.753529 8.381920 9.409918 44 H 7.266330 8.338927 3.662991 4.661168 7.154569 45 H 8.051082 6.824862 7.382944 9.281668 11.165155 46 H 5.705085 5.243504 4.036992 5.890776 9.363588 47 H 9.837242 8.715829 8.650976 10.679977 13.216333 48 H 8.049747 7.561312 6.066409 7.927215 11.755659 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.516298 7.798026 0.000000 44 H 5.807190 4.167816 9.461000 0.000000 45 H 11.634522 9.079579 2.249731 9.922047 0.000000 46 H 8.384090 7.528285 4.798810 6.855091 4.298448 47 H 13.144382 10.790555 4.700637 10.875277 2.451514 48 H 10.392940 9.541361 6.348172 8.183781 4.959813 46 47 48 46 H 0.000000 47 H 4.957706 0.000000 48 H 2.478968 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2660823 0.0653812 0.0601342 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3097.4763974617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-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= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1645 965. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2043 126. Error on total polarization charges = 0.01049 SCF Done: E(RAPF) = -1794.20894741 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01009 -24.77475 -24.76522 -19.19319 -14.47570 Alpha occ. eigenvalues -- -14.41193 -14.38015 -14.37873 -14.37408 -10.31468 Alpha occ. eigenvalues -- -10.31094 -10.30033 -10.29081 -10.28791 -10.27048 Alpha occ. eigenvalues -- -10.26705 -10.26477 -10.26383 -10.26373 -10.25468 Alpha occ. eigenvalues -- -10.25000 -10.24339 -10.24217 -10.24135 -10.23707 Alpha occ. eigenvalues -- -10.23438 -10.23324 -10.23177 -10.23013 -10.22646 Alpha occ. eigenvalues -- -10.20408 -8.02662 -5.97303 -5.96938 -5.96677 Alpha occ. eigenvalues -- -1.26007 -1.25382 -1.12040 -1.05767 -0.99886 Alpha occ. eigenvalues -- -0.93794 -0.93377 -0.89908 -0.89788 -0.87534 Alpha occ. eigenvalues -- -0.84479 -0.82743 -0.81737 -0.79017 -0.78384 Alpha occ. eigenvalues -- -0.78203 -0.76286 -0.74621 -0.68946 -0.67398 Alpha occ. eigenvalues -- -0.65597 -0.65521 -0.65260 -0.64122 -0.62236 Alpha occ. eigenvalues -- -0.61525 -0.60320 -0.58094 -0.57450 -0.56089 Alpha occ. eigenvalues -- -0.55547 -0.55079 -0.53342 -0.53018 -0.51144 Alpha occ. eigenvalues -- -0.50769 -0.49836 -0.49087 -0.48827 -0.48006 Alpha occ. eigenvalues -- -0.47827 -0.46862 -0.46172 -0.45811 -0.45437 Alpha occ. eigenvalues -- -0.44942 -0.44642 -0.44372 -0.44018 -0.43632 Alpha occ. eigenvalues -- -0.42470 -0.41546 -0.41439 -0.40261 -0.40029 Alpha occ. eigenvalues -- -0.38806 -0.38612 -0.38269 -0.37771 -0.37499 Alpha occ. eigenvalues -- -0.37264 -0.37033 -0.36856 -0.36377 -0.35705 Alpha occ. eigenvalues -- -0.34698 -0.33583 -0.31516 -0.30890 -0.30492 Alpha occ. eigenvalues -- -0.30138 -0.29374 -0.28590 -0.28130 -0.27949 Alpha occ. eigenvalues -- -0.27307 -0.25848 -0.23814 Alpha virt. eigenvalues -- -0.06625 -0.03075 -0.01650 -0.01439 -0.00667 Alpha virt. eigenvalues -- -0.00230 0.01527 0.03108 0.03597 0.04316 Alpha virt. eigenvalues -- 0.08212 0.08990 0.10356 0.10792 0.10968 Alpha virt. eigenvalues -- 0.12641 0.13063 0.13262 0.13812 0.14783 Alpha virt. eigenvalues -- 0.15124 0.15491 0.15623 0.15856 0.16990 Alpha virt. eigenvalues -- 0.17281 0.17741 0.17921 0.18212 0.18500 Alpha virt. eigenvalues -- 0.19008 0.19863 0.20340 0.20841 0.21347 Alpha virt. eigenvalues -- 0.21799 0.22276 0.22987 0.23881 0.24284 Alpha virt. eigenvalues -- 0.25059 0.25465 0.26219 0.26973 0.27466 Alpha virt. eigenvalues -- 0.28904 0.30003 0.30319 0.30995 0.32499 Alpha virt. eigenvalues -- 0.33108 0.33598 0.34545 0.35372 0.36662 Alpha virt. eigenvalues -- 0.37489 0.38607 0.39040 0.40232 0.40605 Alpha virt. eigenvalues -- 0.43151 0.44190 0.44982 0.45274 0.48433 Alpha virt. eigenvalues -- 0.48831 0.50103 0.50469 0.50972 0.51881 Alpha virt. eigenvalues -- 0.52162 0.52729 0.53076 0.53350 0.53853 Alpha virt. eigenvalues -- 0.54322 0.54494 0.54742 0.55203 0.56302 Alpha virt. eigenvalues -- 0.56967 0.57495 0.57709 0.58427 0.58533 Alpha virt. eigenvalues -- 0.58855 0.59369 0.59478 0.59898 0.60323 Alpha virt. eigenvalues -- 0.60784 0.61167 0.61636 0.62204 0.62816 Alpha virt. eigenvalues -- 0.63646 0.64827 0.65158 0.65569 0.65721 Alpha virt. eigenvalues -- 0.65888 0.66212 0.66459 0.66968 0.67892 Alpha virt. eigenvalues -- 0.68785 0.70072 0.71147 0.71222 0.72441 Alpha virt. eigenvalues -- 0.72819 0.73964 0.74288 0.75034 0.76149 Alpha virt. eigenvalues -- 0.76940 0.77550 0.78310 0.78575 0.79131 Alpha virt. eigenvalues -- 0.79597 0.80138 0.80291 0.80758 0.81245 Alpha virt. eigenvalues -- 0.81802 0.82222 0.82870 0.83192 0.83997 Alpha virt. eigenvalues -- 0.84288 0.84488 0.84629 0.85716 0.86477 Alpha virt. eigenvalues -- 0.87175 0.87359 0.87820 0.88485 0.88710 Alpha virt. eigenvalues -- 0.89236 0.89830 0.90111 0.90853 0.91575 Alpha virt. eigenvalues -- 0.93003 0.93512 0.94634 0.95018 0.95322 Alpha virt. eigenvalues -- 0.95901 0.96379 0.97632 0.98858 0.99088 Alpha virt. eigenvalues -- 0.99426 1.00125 1.00409 1.01636 1.02923 Alpha virt. eigenvalues -- 1.03823 1.04714 1.05675 1.07225 1.09483 Alpha virt. eigenvalues -- 1.10549 1.11926 1.12900 1.13835 1.14853 Alpha virt. eigenvalues -- 1.15333 1.16274 1.16814 1.17457 1.17806 Alpha virt. eigenvalues -- 1.18443 1.18998 1.21259 1.22089 1.22262 Alpha virt. eigenvalues -- 1.22981 1.23290 1.26137 1.26709 1.27750 Alpha virt. eigenvalues -- 1.28043 1.28752 1.30331 1.31020 1.31365 Alpha virt. eigenvalues -- 1.32875 1.33230 1.33732 1.35365 1.35970 Alpha virt. eigenvalues -- 1.36253 1.36959 1.37249 1.37560 1.37816 Alpha virt. eigenvalues -- 1.38099 1.38746 1.39389 1.40207 1.41184 Alpha virt. eigenvalues -- 1.42754 1.43241 1.43843 1.44763 1.45669 Alpha virt. eigenvalues -- 1.46860 1.47808 1.48766 1.49354 1.50074 Alpha virt. eigenvalues -- 1.51457 1.52013 1.52645 1.54164 1.54822 Alpha virt. eigenvalues -- 1.56667 1.58239 1.59448 1.62814 1.63180 Alpha virt. eigenvalues -- 1.64769 1.65678 1.67322 1.68734 1.70379 Alpha virt. eigenvalues -- 1.72054 1.73501 1.74846 1.74927 1.75403 Alpha virt. eigenvalues -- 1.76347 1.76905 1.77271 1.78738 1.79535 Alpha virt. eigenvalues -- 1.80213 1.80565 1.81049 1.81553 1.81835 Alpha virt. eigenvalues -- 1.82136 1.83149 1.85008 1.85730 1.86088 Alpha virt. eigenvalues -- 1.87503 1.88257 1.89406 1.90107 1.90850 Alpha virt. eigenvalues -- 1.91528 1.92003 1.92408 1.92990 1.93341 Alpha virt. eigenvalues -- 1.93703 1.93966 1.95274 1.95828 1.96526 Alpha virt. eigenvalues -- 1.96621 1.97475 1.97956 1.98237 1.99576 Alpha virt. eigenvalues -- 2.00160 2.01180 2.02581 2.03130 2.04732 Alpha virt. eigenvalues -- 2.05426 2.05899 2.06238 2.06507 2.07959 Alpha virt. eigenvalues -- 2.08767 2.10024 2.10763 2.11187 2.11948 Alpha virt. eigenvalues -- 2.12526 2.13008 2.14248 2.15241 2.16367 Alpha virt. eigenvalues -- 2.17559 2.18181 2.19964 2.21168 2.22247 Alpha virt. eigenvalues -- 2.23123 2.24126 2.24687 2.25798 2.25904 Alpha virt. eigenvalues -- 2.26897 2.27521 2.28066 2.28514 2.29709 Alpha virt. eigenvalues -- 2.30009 2.30895 2.31212 2.32234 2.33406 Alpha virt. eigenvalues -- 2.34486 2.35116 2.36055 2.37106 2.38008 Alpha virt. eigenvalues -- 2.38608 2.39943 2.40182 2.40967 2.41165 Alpha virt. eigenvalues -- 2.42259 2.44071 2.45481 2.45871 2.46577 Alpha virt. eigenvalues -- 2.48105 2.49178 2.49206 2.50192 2.50363 Alpha virt. eigenvalues -- 2.51002 2.52953 2.53796 2.54384 2.55855 Alpha virt. eigenvalues -- 2.56965 2.57323 2.57834 2.58677 2.58950 Alpha virt. eigenvalues -- 2.59207 2.59403 2.60351 2.61145 2.61464 Alpha virt. eigenvalues -- 2.61937 2.64188 2.64812 2.65933 2.66626 Alpha virt. eigenvalues -- 2.68106 2.68542 2.68769 2.69328 2.70432 Alpha virt. eigenvalues -- 2.72111 2.73100 2.75233 2.75898 2.76994 Alpha virt. eigenvalues -- 2.77743 2.78730 2.79714 2.80669 2.82593 Alpha virt. eigenvalues -- 2.83367 2.83648 2.84501 2.87360 2.88686 Alpha virt. eigenvalues -- 2.90346 2.91461 2.91733 2.94167 2.94726 Alpha virt. eigenvalues -- 2.96698 2.98302 3.02124 3.04594 3.05595 Alpha virt. eigenvalues -- 3.06071 3.07343 3.09015 3.10004 3.13421 Alpha virt. eigenvalues -- 3.14320 3.18491 3.19314 3.20032 3.20436 Alpha virt. eigenvalues -- 3.24295 3.26300 3.27013 3.31396 3.32932 Alpha virt. eigenvalues -- 3.36288 3.37039 3.39542 3.41129 3.46279 Alpha virt. eigenvalues -- 3.47483 3.48210 3.48604 3.50605 3.52687 Alpha virt. eigenvalues -- 3.54945 3.56870 3.57782 3.78861 3.80038 Alpha virt. eigenvalues -- 3.84441 3.97348 4.03354 4.06588 4.07960 Alpha virt. eigenvalues -- 4.09413 4.11040 4.14860 4.15568 4.16456 Alpha virt. eigenvalues -- 4.18692 4.19702 4.23335 4.29173 4.32000 Alpha virt. eigenvalues -- 4.36886 4.38081 4.41962 4.43580 4.44009 Alpha virt. eigenvalues -- 4.44926 4.49362 4.54530 4.59538 4.64806 Alpha virt. eigenvalues -- 4.66126 4.76653 4.86878 4.91804 5.31941 Alpha virt. eigenvalues -- 5.71194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.328978 -0.000089 -0.000000 -0.000128 -0.000029 -0.080528 2 F -0.000089 9.098780 -0.000001 0.000014 -0.000389 -0.000000 3 F -0.000000 -0.000001 9.085818 0.000000 -0.000000 0.000000 4 O -0.000128 0.000014 0.000000 8.236273 -0.005546 0.003945 5 N -0.000029 -0.000389 -0.000000 -0.005546 6.756249 0.000027 6 N -0.080528 -0.000000 0.000000 0.003945 0.000027 6.908060 7 N -0.000001 -0.000002 -0.000000 -0.019378 0.257867 0.000004 8 N 0.000000 0.000001 -0.000000 -0.000018 -0.075049 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C 0.000799 0.001240 0.000000 0.217503 -0.035457 -0.003619 11 C -0.063786 -0.007093 -0.000000 -0.061893 0.003650 -0.063688 12 C 0.001101 -0.003908 -0.000000 -0.042433 0.228238 -0.006176 13 C -0.000184 -0.059393 0.000022 -0.054506 -0.008749 0.000078 14 C 0.001480 0.000079 -0.000000 -0.003087 -0.000082 -0.005256 15 C 0.294325 0.000052 0.000000 -0.005325 0.000179 0.433130 16 C -0.000049 0.273591 0.003351 0.003027 -0.000180 -0.000000 17 C 0.000003 0.002956 0.003239 -0.007095 0.001080 0.000002 18 C -0.089981 0.000000 -0.000000 0.000430 -0.000004 0.426324 19 C -0.000001 -0.037074 -0.037152 -0.000054 -0.000044 0.000000 20 C -0.000000 -0.000016 -0.041067 0.000945 -0.000002 0.000000 21 C -0.000001 0.000023 0.000000 -0.000230 0.385522 -0.000000 22 C 0.320055 -0.000000 0.000000 -0.000014 0.000000 -0.111890 23 C 0.000000 0.002556 0.286475 -0.000014 0.000014 0.000000 24 C 0.002884 -0.000000 -0.000000 0.000034 -0.000000 -0.068538 25 C -0.000000 -0.000000 0.000000 0.000313 -0.108154 -0.000000 26 C 0.000276 -0.000000 0.000000 0.000000 0.000000 0.004841 27 C 0.000155 -0.000000 0.000000 -0.000166 0.000000 -0.008215 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000112 29 C 0.000020 -0.000000 0.000000 -0.000000 0.000000 0.000844 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000014 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001533 0.014854 0.000000 0.003192 -0.000009 0.004000 33 H -0.000457 0.000139 0.000000 -0.001171 -0.036823 0.004479 34 H 0.000829 0.012527 0.000000 0.003418 -0.033612 0.000224 35 H 0.000273 -0.000002 -0.000000 0.007686 -0.000002 0.005698 36 H -0.000233 0.000009 0.000000 -0.000321 -0.000001 0.000139 37 H 0.002043 0.000000 0.000000 0.000182 0.000001 -0.000349 38 H 0.000021 0.000002 0.000000 0.285060 -0.008770 0.000182 39 H 0.000000 -0.000019 -0.000022 0.020676 0.000060 0.000000 40 H 0.000000 -0.000430 -0.001611 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000970 0.000004 -0.000001 -0.000000 42 H -0.000000 0.000219 0.000000 0.000002 -0.040317 -0.000000 43 H -0.028935 0.000000 -0.000000 -0.000000 0.000000 0.003842 44 H 0.000000 -0.000000 0.000000 0.000006 0.004924 -0.000000 45 H -0.000025 0.000000 0.000000 0.000000 -0.000000 0.000009 46 H 0.000116 -0.000000 -0.000000 0.000718 -0.000001 0.017019 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000002 7 8 9 10 11 12 1 S -0.000001 0.000000 -0.000000 0.000799 -0.063786 0.001101 2 F -0.000002 0.000001 0.000000 0.001240 -0.007093 -0.003908 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.019378 -0.000018 -0.000000 0.217503 -0.061893 -0.042433 5 N 0.257867 -0.075049 0.000000 -0.035457 0.003650 0.228238 6 N 0.000004 0.000000 -0.000000 -0.003619 -0.063688 -0.006176 7 N 6.843704 -0.063923 -0.000000 -0.000296 -0.000011 -0.056557 8 N -0.063923 6.765742 0.000000 -0.000186 0.000001 0.005267 9 N -0.000000 0.000000 6.748010 -0.000000 0.000000 0.000000 10 C -0.000296 -0.000186 -0.000000 4.952685 0.345108 0.337384 11 C -0.000011 0.000001 0.000000 0.345108 5.154703 -0.054817 12 C -0.056557 0.005267 0.000000 0.337384 -0.054817 5.063475 13 C -0.001125 -0.000347 -0.000000 0.283260 -0.063897 -0.069537 14 C -0.000001 -0.000000 -0.000000 -0.044445 0.352218 0.005149 15 C -0.000021 -0.000000 0.000000 -0.033826 0.321898 -0.007211 16 C -0.000031 -0.000040 0.000000 -0.051118 -0.000515 -0.004284 17 C 0.000766 -0.000085 -0.000000 -0.041029 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0.000004 0.000000 0.000000 -0.000000 -0.000000 35 H -0.000000 -0.000000 0.000000 0.000077 -0.000000 -0.000000 36 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 0.000000 0.000000 38 H 0.000000 -0.000032 -0.000000 0.000020 0.000000 -0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000097 -0.000000 -0.000000 0.000000 0.000000 43 H 0.461379 -0.000000 0.002296 -0.000009 -0.000001 0.000000 44 H -0.000000 0.495602 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002296 -0.000000 0.531501 -0.000127 -0.004227 0.000014 46 H -0.000009 -0.000000 -0.000127 0.522489 0.000014 -0.004309 47 H -0.000001 0.000000 -0.004227 0.000014 0.515845 -0.000128 48 H 0.000000 0.000000 0.000014 -0.004309 -0.000128 0.517626 Mulliken charges: 1 1 S 0.312603 2 F -0.298626 3 F -0.298083 4 O -0.582046 5 N -0.284593 6 N -0.464460 7 N -0.329226 8 N -0.517584 9 N -0.540964 10 C 0.211342 11 C -0.144769 12 C -0.109116 13 C -0.009146 14 C -0.380642 15 C 0.030126 16 C 0.339394 17 C -0.153588 18 C 0.255418 19 C -0.241458 20 C -0.191663 21 C 0.276984 22 C -0.392953 23 C 0.360663 24 C 0.054598 25 C 0.209231 26 C -0.158664 27 C -0.149117 28 C -0.118095 29 C -0.111568 30 C 0.037416 31 C 0.280874 32 H 0.163043 33 H 0.196704 34 H 0.184376 35 H 0.159264 36 H 0.146726 37 H 0.146903 38 H 0.350478 39 H 0.161259 40 H 0.179836 41 H 0.166273 42 H 0.200450 43 H 0.204169 44 H 0.176380 45 H 0.160108 46 H 0.166234 47 H 0.173330 48 H 0.172177 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.312603 2 F -0.298626 3 F -0.298083 4 O -0.231568 5 N -0.284593 6 N -0.464460 7 N -0.329226 8 N -0.517584 9 N -0.540964 10 C 0.211342 11 C 0.018275 12 C 0.271964 13 C -0.009146 14 C 0.072251 15 C 0.030126 16 C 0.339394 17 C 0.007671 18 C 0.255418 19 C -0.061622 20 C -0.025389 21 C 0.477434 22 C -0.188784 23 C 0.360663 24 C 0.054598 25 C 0.385610 26 C 0.001444 27 C 0.017117 28 C 0.055236 29 C 0.060608 30 C 0.037416 31 C 0.280874 Electronic spatial extent (au): = 17094.3011 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0377 Y= -4.9186 Z= 5.0549 Tot= 8.6673 Quadrupole moment (field-independent basis, Debye-Ang): XX= -244.7263 YY= -194.1562 ZZ= -164.6238 XY= -16.7047 XZ= 21.4864 YZ= -5.8674 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5575 YY= 7.0126 ZZ= 36.5450 XY= -16.7047 XZ= 21.4864 YZ= -5.8674 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -501.8567 YYY= -117.8597 ZZZ= -72.2415 XYY= -25.0215 XXY= -281.1394 XXZ= 168.4031 XZZ= -5.2718 YZZ= -19.9885 YYZ= -41.0674 XYZ= 35.9487 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23659.2663 YYYY= -3478.9546 ZZZZ= -1792.8248 XXXY= -2276.3773 XXXZ= 877.7594 YYYX= -471.9624 YYYZ= 99.9999 ZZZX= -245.8959 ZZZY= 191.1412 XXYY= -4285.8835 XXZZ= -3064.8312 YYZZ= -852.6205 XXYZ= 217.7932 YYXZ= 36.1412 ZZXY= -273.0494 N-N= 3.097476397462D+03 E-N=-1.039500080797D+04 KE= 1.781235935723D+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 -0.000698814 0.000663603 0.000197325 2 9 -0.000026619 -0.000037131 -0.000033103 3 9 -0.000034648 -0.000006796 -0.000007501 4 8 -0.001130178 0.000263210 -0.001048124 5 7 -0.000165852 0.000065103 -0.000005390 6 7 0.001025670 -0.000780093 0.000490225 7 7 -0.000022775 0.000028903 0.000115747 8 7 -0.000034838 0.000153033 -0.000048060 9 7 0.000011610 0.000001304 -0.000027345 10 6 0.001208826 -0.000438008 0.000405920 11 6 -0.000649134 0.001409916 0.000591204 12 6 0.000431896 -0.000007748 0.000652932 13 6 -0.000104080 -0.000179239 -0.000032195 14 6 0.000228356 -0.000470913 -0.000160204 15 6 0.000132567 0.000998221 -0.000290299 16 6 0.000002951 0.000040884 0.000030474 17 6 -0.000002991 -0.000012477 0.000015951 18 6 0.000155178 -0.000333987 0.000193302 19 6 -0.000007736 -0.000006390 0.000008178 20 6 -0.000032612 0.000006562 0.000009840 21 6 0.000108319 -0.000122314 -0.000120035 22 6 0.000159132 -0.000364753 -0.000307946 23 6 0.000026915 0.000014989 -0.000010994 24 6 -0.000100865 0.000095108 0.000083318 25 6 -0.000068872 0.000039190 0.000038957 26 6 0.000053288 0.000003028 -0.000021985 27 6 -0.000022774 -0.000003763 -0.000092643 28 6 -0.000024425 -0.000024018 -0.000002718 29 6 -0.000016733 -0.000010355 0.000024286 30 6 0.000028403 0.000023438 -0.000009657 31 6 -0.000020109 -0.000013931 0.000030538 32 1 -0.000029346 -0.000359459 -0.000146931 33 1 -0.000298500 -0.000285653 -0.000170614 34 1 -0.000088695 -0.000170111 -0.000084425 35 1 0.000148689 0.000236097 -0.000211763 36 1 -0.000042502 -0.000111403 -0.000099958 37 1 -0.000015349 -0.000148506 -0.000075379 38 1 0.000038962 -0.000137927 0.000061687 39 1 0.000030806 0.000011045 0.000022471 40 1 -0.000004552 -0.000001661 -0.000001338 41 1 -0.000005579 0.000002595 -0.000002184 42 1 0.000003626 -0.000008303 -0.000000477 43 1 -0.000007449 -0.000044266 0.000074518 44 1 -0.000009382 0.000007743 0.000002337 45 1 -0.000017498 -0.000004537 -0.000071962 46 1 -0.000127106 -0.000000562 0.000041965 47 1 0.000009705 0.000012404 0.000001090 48 1 0.000005117 0.000007926 -0.000009033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001409916 RMS 0.000302491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001968547 RMS 0.000301205 Search for a local minimum. Step number 1 out of a maximum of 288 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 0.00302 0.00354 0.00688 Eigenvalues --- 0.01033 0.01159 0.01238 0.01365 0.01613 Eigenvalues --- 0.01665 0.01690 0.01711 0.01711 0.01772 Eigenvalues --- 0.01971 0.02046 0.02053 0.02119 0.02126 Eigenvalues --- 0.02147 0.02164 0.02165 0.02165 0.02174 Eigenvalues --- 0.02200 0.02205 0.02209 0.02220 0.02231 Eigenvalues --- 0.02263 0.02264 0.02272 0.02280 0.02348 Eigenvalues --- 0.02479 0.02528 0.02551 0.03723 0.04331 Eigenvalues --- 0.04808 0.05017 0.05395 0.05599 0.05675 Eigenvalues --- 0.05804 0.06235 0.06893 0.09364 0.12727 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16484 Eigenvalues --- 0.16950 0.16995 0.18388 0.22000 0.22014 Eigenvalues --- 0.22377 0.22965 0.23134 0.23505 0.23681 Eigenvalues --- 0.23982 0.24000 0.24616 0.24989 0.24992 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26647 0.27886 0.28958 Eigenvalues --- 0.29317 0.29939 0.31766 0.33714 0.34338 Eigenvalues --- 0.34455 0.34471 0.34471 0.34701 0.34834 Eigenvalues --- 0.35412 0.35413 0.35429 0.35497 0.35504 Eigenvalues --- 0.35511 0.35582 0.35706 0.35815 0.35856 Eigenvalues --- 0.35923 0.38267 0.41195 0.41414 0.42210 Eigenvalues --- 0.42776 0.42965 0.44646 0.45087 0.45142 Eigenvalues --- 0.46455 0.46558 0.47166 0.47295 0.47530 Eigenvalues --- 0.47663 0.47996 0.48129 0.48706 0.51651 Eigenvalues --- 0.51902 0.54572 0.54957 0.56972 0.58081 Eigenvalues --- 0.60627 0.64595 1.25593 RFO step: Lambda=-5.85959338D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09951390 RMS(Int)= 0.00103283 Iteration 2 RMS(Cart)= 0.00349045 RMS(Int)= 0.00001917 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00001914 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30694 -0.00010 0.00000 -0.00028 -0.00026 3.30668 R2 3.23521 0.00009 0.00000 0.00026 0.00025 3.23546 R3 2.55514 -0.00003 0.00000 -0.00006 -0.00006 2.55508 R4 2.53420 0.00004 0.00000 0.00006 0.00006 2.53427 R5 2.65689 0.00030 0.00000 0.00066 0.00066 2.65755 R6 1.84693 -0.00015 0.00000 -0.00028 -0.00028 1.84665 R7 2.55385 -0.00003 0.00000 -0.00006 -0.00006 2.55379 R8 2.73979 0.00024 0.00000 0.00061 0.00061 2.74040 R9 2.53607 -0.00008 0.00000 -0.00015 -0.00015 2.53592 R10 2.45480 -0.00001 0.00000 -0.00001 0.00001 2.45481 R11 2.60330 -0.00014 0.00000 -0.00031 -0.00031 2.60299 R12 2.50142 0.00008 0.00000 0.00014 0.00014 2.50155 R13 2.50288 0.00012 0.00000 0.00019 0.00019 2.50307 R14 2.55783 -0.00008 0.00000 -0.00014 -0.00014 2.55769 R15 2.19851 0.00002 0.00000 0.00002 0.00002 2.19853 R16 2.95197 -0.00056 0.00000 -0.00209 -0.00209 2.94987 R17 2.92389 0.00007 0.00000 0.00026 0.00026 2.92415 R18 2.90091 0.00018 0.00000 0.00062 0.00062 2.90153 R19 2.89347 0.00075 0.00000 0.00255 0.00255 2.89602 R20 2.84575 0.00064 0.00000 0.00201 0.00201 2.84776 R21 2.06764 0.00006 0.00000 0.00018 0.00018 2.06782 R22 2.06542 -0.00037 0.00000 -0.00108 -0.00108 2.06434 R23 2.05946 0.00003 0.00000 0.00007 0.00007 2.05953 R24 2.63801 0.00004 0.00000 0.00008 0.00008 2.63809 R25 2.64010 -0.00003 0.00000 -0.00006 -0.00006 2.64004 R26 2.06163 0.00033 0.00000 0.00094 0.00094 2.06257 R27 2.06542 0.00009 0.00000 0.00027 0.00027 2.06570 R28 2.06569 0.00010 0.00000 0.00030 0.00030 2.06599 R29 2.61791 0.00002 0.00000 0.00004 0.00004 2.61795 R30 2.63012 0.00004 0.00000 0.00008 0.00008 2.63020 R31 2.04864 0.00001 0.00000 0.00002 0.00002 2.04866 R32 2.59609 -0.00012 0.00000 -0.00026 -0.00028 2.59581 R33 2.77843 -0.00012 0.00000 -0.00033 -0.00033 2.77810 R34 2.62129 0.00000 0.00000 0.00001 0.00001 2.62129 R35 2.04741 0.00000 0.00000 0.00001 0.00001 2.04742 R36 2.61970 -0.00001 0.00000 -0.00002 -0.00002 2.61968 R37 2.04876 0.00000 0.00000 0.00001 0.00001 2.04877 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00006 0.00000 0.00016 0.00016 2.04219 R40 2.65276 -0.00004 0.00000 -0.00009 -0.00009 2.65267 R41 2.65169 0.00001 0.00000 0.00002 0.00002 2.65171 R42 2.04372 0.00000 0.00000 0.00001 0.00001 2.04373 R43 2.61719 0.00002 0.00000 0.00005 0.00005 2.61724 R44 2.05011 -0.00006 0.00000 -0.00018 -0.00018 2.04993 R45 2.61890 -0.00003 0.00000 -0.00006 -0.00006 2.61884 R46 2.04853 0.00009 0.00000 0.00024 0.00024 2.04878 R47 2.65179 0.00004 0.00000 0.00010 0.00010 2.65189 R48 2.04984 0.00001 0.00000 0.00002 0.00002 2.04986 R49 2.64952 0.00001 0.00000 0.00003 0.00003 2.64955 R50 2.05010 0.00001 0.00000 0.00004 0.00004 2.05014 R51 2.69962 -0.00001 0.00000 -0.00003 -0.00003 2.69959 A1 1.56318 0.00022 0.00000 0.00108 0.00109 1.56427 A2 1.86963 -0.00007 0.00000 -0.00043 -0.00043 1.86919 A3 2.09795 0.00018 0.00000 0.00074 0.00074 2.09869 A4 1.91028 -0.00009 0.00000 -0.00040 -0.00040 1.90988 A5 2.27458 -0.00009 0.00000 -0.00032 -0.00032 2.27426 A6 1.95685 0.00028 0.00000 0.00118 0.00120 1.95806 A7 1.79361 0.00007 0.00000 0.00026 0.00026 1.79387 A8 1.79180 -0.00007 0.00000 -0.00028 -0.00028 1.79152 A9 1.87346 0.00086 0.00000 0.00944 0.00944 1.88290 A10 1.90487 0.00044 0.00000 0.00661 0.00661 1.91148 A11 1.93155 -0.00070 0.00000 -0.00474 -0.00472 1.92682 A12 1.91908 -0.00080 0.00000 -0.00467 -0.00471 1.91436 A13 1.90847 -0.00013 0.00000 -0.00447 -0.00448 1.90399 A14 1.92572 0.00032 0.00000 -0.00191 -0.00193 1.92379 A15 1.94258 -0.00001 0.00000 0.00342 0.00337 1.94596 A16 1.97254 0.00131 0.00000 0.01149 0.01148 1.98402 A17 1.85447 -0.00056 0.00000 -0.00690 -0.00687 1.84760 A18 1.92015 -0.00075 0.00000 -0.00053 -0.00060 1.91955 A19 1.89874 0.00031 0.00000 -0.00196 -0.00196 1.89678 A20 1.87152 -0.00032 0.00000 -0.00661 -0.00659 1.86493 A21 1.94721 0.00028 0.00000 0.00129 0.00129 1.94850 A22 1.89192 0.00010 0.00000 0.00232 0.00232 1.89424 A23 1.87695 -0.00004 0.00000 -0.00031 -0.00031 1.87664 A24 1.89614 -0.00020 0.00000 -0.00109 -0.00109 1.89505 A25 1.94530 -0.00025 0.00000 -0.00265 -0.00265 1.94264 A26 1.90531 0.00012 0.00000 0.00059 0.00059 1.90590 A27 2.14813 0.00006 0.00000 0.00025 0.00025 2.14838 A28 2.10605 -0.00004 0.00000 -0.00015 -0.00015 2.10590 A29 2.02900 -0.00002 0.00000 -0.00009 -0.00009 2.02891 A30 1.92646 -0.00019 0.00000 -0.00131 -0.00131 1.92515 A31 1.93087 0.00016 0.00000 0.00089 0.00089 1.93176 A32 1.91967 0.00018 0.00000 0.00133 0.00133 1.92100 A33 1.89933 -0.00002 0.00000 -0.00051 -0.00051 1.89882 A34 1.89617 0.00002 0.00000 0.00031 0.00031 1.89648 A35 1.89055 -0.00015 0.00000 -0.00073 -0.00073 1.88982 A36 1.98166 -0.00033 0.00000 -0.00142 -0.00150 1.98016 A37 2.10796 -0.00165 0.00000 -0.00684 -0.00697 2.10099 A38 2.19319 0.00197 0.00000 0.00755 0.00742 2.20061 A39 2.08305 0.00003 0.00000 0.00012 0.00012 2.08317 A40 2.04179 -0.00004 0.00000 -0.00015 -0.00015 2.04164 A41 2.15834 0.00001 0.00000 0.00003 0.00003 2.15837 A42 2.13458 0.00002 0.00000 0.00008 0.00008 2.13467 A43 2.05663 -0.00005 0.00000 -0.00028 -0.00028 2.05635 A44 2.09194 0.00003 0.00000 0.00020 0.00020 2.09214 A45 1.99993 0.00003 0.00000 0.00008 0.00006 1.99999 A46 2.07768 -0.00073 0.00000 -0.00288 -0.00288 2.07481 A47 2.20557 0.00070 0.00000 0.00280 0.00281 2.20838 A48 2.04872 0.00000 0.00000 0.00002 0.00002 2.04874 A49 2.11039 0.00000 0.00000 0.00000 0.00000 2.11040 A50 2.12408 -0.00001 0.00000 -0.00003 -0.00003 2.12405 A51 2.06648 0.00000 0.00000 -0.00001 -0.00001 2.06647 A52 2.12111 0.00001 0.00000 0.00004 0.00004 2.12115 A53 2.09560 -0.00001 0.00000 -0.00003 -0.00003 2.09557 A54 1.92709 0.00011 0.00000 0.00044 0.00044 1.92753 A55 2.14406 -0.00006 0.00000 -0.00027 -0.00027 2.14378 A56 2.21201 -0.00004 0.00000 -0.00017 -0.00017 2.21184 A57 1.92313 -0.00019 0.00000 -0.00085 -0.00089 1.92224 A58 2.10532 0.00003 0.00000 0.00002 0.00002 2.10534 A59 2.25473 0.00016 0.00000 0.00085 0.00084 2.25558 A60 2.06901 -0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08493 0.00001 0.00000 0.00004 0.00004 2.08496 A62 2.12924 -0.00001 0.00000 -0.00004 -0.00004 2.12921 A63 2.12547 0.00042 0.00000 0.00167 0.00167 2.12714 A64 2.08609 -0.00047 0.00000 -0.00186 -0.00186 2.08422 A65 2.07163 0.00005 0.00000 0.00019 0.00019 2.07182 A66 2.00196 -0.00001 0.00000 -0.00002 -0.00002 2.00194 A67 2.12294 0.00002 0.00000 0.00008 0.00008 2.12302 A68 2.15828 -0.00001 0.00000 -0.00006 -0.00006 2.15822 A69 2.11002 -0.00004 0.00000 -0.00019 -0.00019 2.10983 A70 2.10214 -0.00000 0.00000 -0.00006 -0.00006 2.10208 A71 2.07103 0.00005 0.00000 0.00025 0.00025 2.07128 A72 2.11088 -0.00000 0.00000 -0.00002 -0.00002 2.11086 A73 2.07393 -0.00009 0.00000 -0.00055 -0.00055 2.07338 A74 2.09838 0.00009 0.00000 0.00057 0.00057 2.09894 A75 2.09140 0.00001 0.00000 0.00006 0.00006 2.09146 A76 2.09846 0.00001 0.00000 0.00005 0.00005 2.09851 A77 2.09333 -0.00002 0.00000 -0.00011 -0.00011 2.09321 A78 2.09054 -0.00002 0.00000 -0.00007 -0.00007 2.09046 A79 2.09964 0.00001 0.00000 0.00007 0.00007 2.09971 A80 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A81 2.09191 0.00000 0.00000 0.00003 0.00003 2.09194 A82 2.09501 0.00003 0.00000 0.00009 0.00009 2.09510 A83 2.09627 -0.00003 0.00000 -0.00012 -0.00012 2.09615 A84 3.14153 0.00004 0.00000 0.00249 0.00249 3.14402 A85 3.14155 0.00003 0.00000 0.00151 0.00151 3.14306 D1 0.00708 -0.00028 0.00000 -0.01074 -0.01075 -0.00367 D2 3.12091 -0.00058 0.00000 -0.03701 -0.03687 3.08404 D3 -0.00374 0.00025 0.00000 0.01219 0.01221 0.00847 D4 3.14020 0.00006 0.00000 0.00228 0.00229 -3.14069 D5 -2.80453 0.00008 0.00000 -0.00060 -0.00064 -2.80516 D6 -0.72527 -0.00013 0.00000 0.00285 0.00289 -0.72238 D7 1.39720 0.00012 0.00000 0.00178 0.00178 1.39897 D8 3.11389 0.00001 0.00000 0.00064 0.00064 3.11453 D9 -0.00124 0.00000 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-0.96518 D46 -3.05306 -0.00012 0.00000 0.00030 0.00030 -3.05276 D47 1.13009 0.00001 0.00000 0.00192 0.00192 1.13201 D48 -3.09925 0.00007 0.00000 -0.00466 -0.00466 -3.10391 D49 0.04735 0.00006 0.00000 -0.00550 -0.00550 0.04185 D50 1.12373 -0.00049 0.00000 -0.01064 -0.01065 1.11308 D51 -2.01286 -0.00050 0.00000 -0.01148 -0.01149 -2.02434 D52 -0.98911 0.00038 0.00000 -0.00076 -0.00076 -0.98986 D53 2.15749 0.00037 0.00000 -0.00160 -0.00160 2.15590 D54 1.12784 0.00051 0.00000 0.00438 0.00438 1.13221 D55 -0.97540 0.00056 0.00000 0.00530 0.00530 -0.97010 D56 -3.06328 0.00053 0.00000 0.00479 0.00479 -3.05849 D57 -1.07245 -0.00063 0.00000 -0.01267 -0.01266 -1.08512 D58 3.10750 -0.00058 0.00000 -0.01175 -0.01174 3.09575 D59 1.01962 -0.00061 0.00000 -0.01226 -0.01226 1.00736 D60 -3.11781 0.00000 0.00000 -0.00324 -0.00324 -3.12105 D61 1.06214 0.00006 0.00000 -0.00232 -0.00233 1.05982 D62 -1.02574 0.00003 0.00000 -0.00283 -0.00284 -1.02857 D63 2.18961 -0.00052 0.00000 -0.06304 -0.06305 2.12656 D64 -0.98331 -0.00091 0.00000 -0.09287 -0.09289 -1.07621 D65 -1.91035 -0.00014 0.00000 -0.05041 -0.05040 -1.96075 D66 1.19991 -0.00053 0.00000 -0.08024 -0.08024 1.11967 D67 0.15189 -0.00036 0.00000 -0.05687 -0.05685 0.09503 D68 -3.02104 -0.00075 0.00000 -0.08670 -0.08670 -3.10774 D69 -0.00118 -0.00003 0.00000 -0.00164 -0.00164 -0.00282 D70 3.14144 -0.00001 0.00000 -0.00067 -0.00067 3.14078 D71 3.13561 -0.00002 0.00000 -0.00083 -0.00083 3.13477 D72 -0.00495 0.00000 0.00000 0.00014 0.00014 -0.00481 D73 3.14117 0.00002 0.00000 0.00096 0.00096 -3.14106 D74 0.00789 0.00000 0.00000 0.00040 0.00040 0.00829 D75 0.00425 0.00001 0.00000 0.00017 0.00017 0.00443 D76 -3.12903 -0.00001 0.00000 -0.00038 -0.00038 -3.12941 D77 -3.13847 0.00002 0.00000 0.00063 0.00063 -3.13785 D78 0.00313 0.00001 0.00000 0.00060 0.00060 0.00373 D79 0.00211 -0.00001 0.00000 -0.00032 -0.00032 0.00178 D80 -3.13947 -0.00001 0.00000 -0.00035 -0.00035 -3.13982 D81 -0.00084 -0.00001 0.00000 -0.00028 -0.00028 -0.00112 D82 -3.14101 -0.00001 0.00000 -0.00023 -0.00023 -3.14123 D83 3.13228 0.00001 0.00000 0.00029 0.00029 3.13256 D84 -0.00789 0.00001 0.00000 0.00034 0.00034 -0.00755 D85 0.00001 -0.00020 0.00000 -0.01178 -0.01180 -0.01179 D86 3.13900 0.00002 0.00000 -0.00079 -0.00079 3.13822 D87 -3.14074 -0.00020 0.00000 -0.00897 -0.00898 3.13347 D88 -0.00176 0.00002 0.00000 0.00203 0.00204 0.00029 D89 -3.11766 0.00009 0.00000 0.00836 0.00837 -3.10929 D90 0.02429 0.00007 0.00000 0.00731 0.00732 0.03160 D91 0.02307 0.00009 0.00000 0.00544 0.00543 0.02850 D92 -3.11817 0.00007 0.00000 0.00439 0.00438 -3.11379 D93 -3.14144 0.00000 0.00000 0.00007 0.00007 -3.14137 D94 0.00167 0.00001 0.00000 0.00021 0.00021 0.00188 D95 0.00014 0.00000 0.00000 0.00010 0.00010 0.00024 D96 -3.13993 0.00001 0.00000 0.00023 0.00023 -3.13970 D97 3.14085 0.00001 0.00000 0.00022 0.00022 3.14107 D98 -0.00227 0.00000 0.00000 0.00008 0.00008 -0.00219 D99 -0.00214 0.00000 0.00000 0.00017 0.00017 -0.00198 D100 3.13791 -0.00000 0.00000 0.00003 0.00003 3.13794 D101 -3.14083 -0.00002 0.00000 -0.00107 -0.00107 3.14129 D102 0.00240 0.00000 0.00000 -0.00009 -0.00009 0.00230 D103 0.00042 -0.00000 0.00000 -0.00003 -0.00003 0.00039 D104 -3.13955 0.00002 0.00000 0.00095 0.00095 -3.13860 D105 3.14109 0.00002 0.00000 0.00083 0.00083 -3.14126 D106 0.00053 0.00004 0.00000 0.00189 0.00189 0.00242 D107 -0.00016 -0.00000 0.00000 -0.00019 -0.00019 -0.00035 D108 -3.14072 0.00002 0.00000 0.00087 0.00087 -3.13985 D109 -0.00039 0.00000 0.00000 0.00010 0.00010 -0.00029 D110 -3.14118 0.00001 0.00000 0.00025 0.00025 -3.14093 D111 3.13960 -0.00002 0.00000 -0.00086 -0.00086 3.13874 D112 -0.00119 -0.00002 0.00000 -0.00071 -0.00071 -0.00190 D113 -0.00011 0.00001 0.00000 0.00032 0.00032 0.00021 D114 -3.14131 0.00000 0.00000 0.00021 0.00021 -3.14110 D115 3.14043 -0.00002 0.00000 -0.00075 -0.00075 3.13968 D116 -0.00077 -0.00002 0.00000 -0.00086 -0.00086 -0.00163 D117 0.00011 0.00000 0.00000 0.00004 0.00004 0.00014 D118 -3.14139 0.00001 0.00000 0.00051 0.00051 -3.14089 D119 3.14089 -0.00000 0.00000 -0.00011 -0.00011 3.14079 D120 -0.00060 0.00001 0.00000 0.00036 0.00036 -0.00024 D121 0.00014 -0.00001 0.00000 -0.00025 -0.00025 -0.00010 D122 -3.14154 -0.00002 0.00000 -0.00072 -0.00072 3.14093 D123 3.14135 -0.00000 0.00000 -0.00014 -0.00014 3.14121 D124 -0.00034 -0.00001 0.00000 -0.00061 -0.00061 -0.00095 Item Value Threshold Converged? Maximum Force 0.001969 0.000002 NO RMS Force 0.000301 0.000001 NO Maximum Displacement 0.380368 0.000006 NO RMS Displacement 0.101047 0.000004 NO Predicted change in Energy=-3.171811D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.794361 -1.952488 2.416652 2 9 0 -3.480705 -1.159022 1.745575 3 9 0 -7.055120 -1.214474 -1.273003 4 8 0 -0.960116 0.346716 -1.359492 5 7 0 -2.180718 2.065033 0.692574 6 7 0 1.512824 -0.722938 0.288069 7 7 0 -1.941316 2.781741 -0.427836 8 7 0 -3.585270 3.743330 0.778196 9 7 0 8.403247 2.174390 -1.128418 10 6 0 -1.580889 -0.167312 -0.207041 11 6 0 -0.863005 -1.501309 0.169563 12 6 0 -1.438366 0.846815 0.952987 13 6 0 -3.063951 -0.455179 -0.481231 14 6 0 -0.722931 -2.425814 -1.044623 15 6 0 0.480317 -1.302101 0.822835 16 6 0 -3.941088 -0.931451 0.494811 17 6 0 -3.606116 -0.250906 -1.752481 18 6 0 2.614850 -0.758497 1.113677 19 6 0 -5.281022 -1.194237 0.260834 20 6 0 -4.945218 -0.499901 -2.038884 21 6 0 -3.162833 2.650125 1.395388 22 6 0 2.410789 -1.397830 2.312219 23 6 0 -5.761247 -0.968053 -1.020708 24 6 0 3.865728 -0.136872 0.655300 25 6 0 -2.811765 3.774462 -0.332032 26 6 0 5.036710 -0.169787 1.428723 27 6 0 3.898435 0.508981 -0.590031 28 6 0 6.204211 0.422410 0.976592 29 6 0 5.060570 1.105128 -1.053261 30 6 0 6.223265 1.065194 -0.270713 31 6 0 7.425293 1.676738 -0.741802 32 1 0 -1.506076 -1.988624 0.908723 33 1 0 -0.381927 1.101227 1.065035 34 1 0 -1.808261 0.431100 1.890081 35 1 0 -0.068166 -1.973416 -1.791560 36 1 0 -1.698408 -2.615508 -1.500002 37 1 0 -0.295027 -3.384290 -0.738890 38 1 0 -1.186595 1.296042 -1.408629 39 1 0 -2.944654 0.107660 -2.532983 40 1 0 -5.922724 -1.561864 1.052621 41 1 0 -5.352756 -0.337247 -3.030277 42 1 0 -3.525885 2.256750 2.334710 43 1 0 3.103426 -1.563884 3.124960 44 1 0 -2.881061 4.543322 -1.089455 45 1 0 5.043810 -0.663851 2.394429 46 1 0 2.994413 0.536689 -1.187854 47 1 0 7.103264 0.390153 1.582664 48 1 0 5.074076 1.602096 -2.017531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.399559 0.000000 3 F 8.704744 4.678817 0.000000 4 O 4.756447 4.273413 6.292367 0.000000 5 N 5.288101 3.632259 6.195035 2.941676 0.000000 6 N 2.561025 5.220137 8.722856 3.158171 4.645283 7 N 6.163437 4.756369 6.544848 2.785693 1.351407 8 N 7.369400 4.997981 6.389609 4.795637 2.190155 9 N 9.353811 12.672797 15.826131 9.542869 10.740032 10 C 3.963891 2.899224 5.674507 1.406317 2.480417 11 C 2.828397 3.074627 6.364398 2.400549 3.837799 12 C 3.868266 2.970308 6.383719 2.413789 1.450157 13 C 5.052349 2.372287 4.139186 2.416713 2.917085 14 C 3.808758 4.122534 6.451055 2.800414 5.030974 15 C 1.749822 4.069597 7.821958 3.091277 4.293678 16 C 5.211570 1.352092 3.591999 3.736087 3.480938 17 C 6.296130 3.616186 3.613031 2.740969 3.656997 18 C 2.537231 6.141296 9.970581 4.485358 5.580961 19 C 6.490976 2.333846 2.345312 4.865206 4.518974 20 C 7.409762 4.111128 2.355606 4.130299 4.656415 21 C 6.155193 3.838394 6.099617 4.212721 1.341950 22 C 1.712131 5.923498 10.123778 5.280900 5.974664 23 C 7.467298 3.590218 1.341076 4.989414 4.995511 24 C 3.978959 7.496904 11.142015 5.251857 6.435004 25 C 7.304612 5.394738 6.616720 4.029109 2.090499 26 C 4.706543 8.580521 12.433947 6.633463 7.591284 27 C 4.973354 7.917638 11.109326 4.921779 6.404879 28 C 6.081151 9.843265 13.548060 7.535954 8.549030 29 C 6.292046 9.268939 12.337698 6.075987 7.510367 30 C 6.767668 10.157736 13.509885 7.300864 8.517895 31 C 8.192458 11.539903 14.775779 8.512671 9.720270 32 H 2.750848 2.299504 6.012580 3.301012 4.115093 33 H 3.540578 3.895418 7.440457 2.604212 2.074439 34 H 3.568250 2.312236 6.343701 3.359493 2.059729 35 H 4.295746 4.981967 7.047158 2.522949 5.190652 36 H 4.689741 3.978908 5.541551 3.056074 5.191096 37 H 3.632391 4.612259 7.119848 3.840298 5.941383 38 H 5.395359 4.608609 6.384409 0.977204 2.448403 39 H 6.536308 4.494207 4.497946 2.317892 3.849562 40 H 6.865304 2.570199 2.609889 5.838531 5.223660 41 H 8.370489 5.195060 2.599151 4.749170 5.449072 42 H 6.032323 3.466499 6.125397 4.886566 2.131394 43 H 2.446323 6.739243 11.075207 6.346106 6.856217 44 H 8.246033 6.396381 7.113978 4.623252 3.131777 45 H 4.440597 8.563502 12.654539 7.152642 7.908029 46 H 4.901907 7.308050 10.201321 3.962808 5.714353 47 H 6.781281 10.697985 14.532361 8.583488 9.475748 48 H 7.114282 9.745205 12.474165 6.198425 7.758287 6 7 8 9 10 6 N 0.000000 7 N 4.972562 0.000000 8 N 6.795464 2.254274 0.000000 9 N 7.607816 10.386032 12.240151 0.000000 10 C 3.181967 2.979190 4.503483 10.296382 0.000000 11 C 2.502892 4.456922 5.940320 10.052807 1.561005 12 C 3.408190 2.429726 3.609647 10.146528 1.547396 13 C 4.648697 3.426487 4.414229 11.782619 1.535421 14 C 3.110379 5.383634 7.040881 10.220373 2.557042 15 C 1.299029 4.909812 6.479767 8.869397 2.568456 16 C 5.461811 4.317194 4.696861 12.832137 2.578186 17 C 5.530841 3.704483 4.728497 12.267694 2.548905 18 C 1.377445 5.972286 7.669452 6.865446 4.438246 19 C 6.810228 5.237967 5.246219 14.161105 3.868393 20 C 6.868097 4.731604 5.271661 13.644130 3.845123 21 C 5.870730 2.198539 1.324567 11.847790 3.606699 22 C 2.314953 6.627031 8.045961 7.778707 4.877945 23 C 7.394936 5.385566 5.492546 14.509288 4.333431 24 C 2.452445 6.588872 8.401693 5.395615 5.514544 25 C 6.270024 1.323766 1.353472 11.356537 4.131376 26 C 3.744975 7.800716 9.490743 4.834016 6.816770 27 C 2.824858 6.268527 8.266734 4.832885 5.534171 28 C 4.878012 8.595841 10.339334 3.512301 7.896617 29 C 4.210403 7.226935 9.223063 3.510336 6.814996 30 C 5.069310 8.344556 10.221546 2.591967 7.901136 31 C 6.463464 9.436788 11.305472 1.163410 9.208573 32 H 3.331806 4.973148 6.098802 10.939621 2.137218 33 H 2.742505 2.735779 4.162258 9.118234 2.159834 34 H 3.863658 3.303930 3.919812 10.790055 2.192651 35 H 2.896218 5.289608 7.187132 9.455627 2.839198 36 H 4.134130 5.508070 7.013220 11.185912 2.771140 37 H 3.377242 6.389597 7.995637 10.330083 3.505032 38 H 3.773847 1.933613 4.065103 9.634058 1.934085 39 H 5.340163 3.548104 4.959072 11.619769 2.710253 40 H 7.521683 6.075382 5.803799 14.964958 4.731073 41 H 7.635205 5.304593 5.854876 14.112158 4.714500 42 H 6.201279 3.227714 2.153180 12.421925 4.014921 43 H 3.359338 7.546935 8.855082 7.755902 5.915695 44 H 6.995519 2.103338 2.150352 11.530350 4.965801 45 H 4.111947 8.284278 9.823262 5.634881 7.134483 46 H 2.441334 5.475336 7.578927 5.651644 4.731914 47 H 5.845338 9.569025 11.231017 3.496200 8.884162 48 H 4.837778 7.289336 9.348008 3.493053 7.120200 11 12 13 14 15 11 C 0.000000 12 C 2.541354 0.000000 13 C 2.522317 2.528774 0.000000 14 C 1.532508 3.900307 3.111460 0.000000 15 C 1.506971 2.883769 3.870362 2.489566 0.000000 16 C 3.147240 3.104155 1.396017 3.867753 4.449023 17 C 3.575251 3.636439 1.397049 3.680223 4.943299 18 C 3.679483 4.362501 5.906312 4.310335 2.221785 19 C 4.429616 4.405789 2.451993 4.898693 5.789690 20 C 4.748107 4.802390 2.442836 4.746093 6.186226 21 C 4.901658 2.534054 3.629654 6.137746 5.405594 22 C 3.914002 4.658534 6.218098 4.705885 2.440113 23 C 5.068913 5.086897 2.798121 5.245022 6.516698 24 C 4.945557 5.402746 7.029471 5.402294 3.584248 25 C 5.646505 3.479743 4.239779 6.581370 6.159790 26 C 6.177788 6.571637 8.327670 6.661874 4.733915 27 C 5.223941 5.565651 7.029670 5.493333 4.118221 28 C 7.368686 7.654388 9.423070 7.757770 5.980012 29 C 6.586164 6.806462 8.292745 6.776173 5.503926 30 C 7.549570 7.761812 9.413195 7.812536 6.307249 31 C 8.923365 9.062313 10.706876 9.127770 7.717141 32 H 1.094246 2.836593 2.590443 2.149421 2.103437 33 H 2.794011 1.092402 3.465053 4.123950 2.564783 34 H 2.754613 1.089857 2.825840 4.237026 3.062775 35 H 2.168101 4.166976 3.605099 1.091466 2.754371 36 H 2.174118 4.251171 2.751294 1.093119 3.444917 37 H 2.166449 4.698076 4.038937 1.093275 2.715815 38 H 3.228091 2.417110 2.729708 3.768249 3.808986 39 H 3.771711 3.868752 2.130893 3.683715 4.997937 40 H 5.136557 5.091280 3.427832 5.672979 6.412427 41 H 5.634881 5.708839 3.427852 5.453459 7.057064 42 H 5.089381 2.873119 3.936682 6.418945 5.567840 43 H 4.946803 5.581828 7.229825 5.724452 3.499858 44 H 6.495786 4.462858 5.038691 7.295779 7.008901 45 H 6.367246 6.810174 8.605159 6.941679 4.868546 46 H 4.568992 4.932434 6.179555 4.755585 3.707384 47 H 8.308786 8.576974 10.408963 8.722479 6.877826 48 H 7.047229 7.197661 8.533469 7.125722 6.132265 16 17 18 19 20 16 C 0.000000 17 C 2.371849 0.000000 18 C 6.587355 6.868256 0.000000 19 C 1.385361 2.783634 7.953742 0.000000 20 C 2.759370 1.391840 8.195129 2.425607 0.000000 21 C 3.774176 4.303668 6.714141 4.533548 4.989367 22 C 6.623204 7.351216 1.373642 7.963266 8.593557 23 C 2.368779 2.386290 8.646301 1.387128 1.386273 24 C 7.848789 7.851042 1.470109 9.216108 9.220801 25 C 4.909650 4.341919 7.217059 5.580026 5.072982 26 C 9.058321 9.210053 2.512218 10.434034 10.572235 27 C 8.044243 7.631973 2.481272 9.374826 9.018160 28 C 10.246568 10.205083 3.781117 11.620518 11.586782 29 C 9.358100 8.799954 3.761683 10.675320 10.181521 30 C 10.386852 10.027188 4.273528 11.736107 11.415383 31 C 11.727168 11.244077 5.702063 13.065153 12.627340 32 H 2.686674 3.809440 4.305491 3.911653 4.767848 33 H 4.138184 4.490218 3.527267 5.469646 5.746438 34 H 2.890031 4.118941 4.645628 4.166081 5.113123 35 H 4.616569 3.935183 4.137028 5.656264 5.100790 36 H 3.441648 3.048678 5.374384 4.237414 3.912539 37 H 4.564230 4.669986 4.335225 5.536779 5.624407 38 H 4.021448 2.892295 5.003413 5.074734 4.213060 39 H 3.352636 1.084106 6.704957 3.867682 2.148376 40 H 2.153010 3.867024 8.575506 1.083447 3.411845 41 H 3.843452 2.165864 8.990693 3.401616 1.084160 42 H 3.704356 4.795822 6.949192 4.392127 5.361152 43 H 7.546047 8.398291 2.220949 8.867853 9.621746 44 H 5.797129 4.893867 7.947838 6.364172 5.531388 45 H 9.187413 9.601490 2.747568 10.556311 10.929859 46 H 7.286150 6.671289 2.668074 8.577741 8.052112 47 H 11.176215 11.234989 4.656738 12.555002 12.612443 48 H 9.695562 8.879731 4.628678 10.965332 10.237436 21 22 23 24 25 21 C 0.000000 22 C 6.949229 0.000000 23 C 5.067591 8.836022 0.000000 24 C 7.597088 2.540126 9.807064 0.000000 25 C 2.090781 7.811513 5.627181 7.801427 0.000000 26 C 8.670958 3.030530 11.101027 1.403733 8.958566 27 C 7.641197 3.777840 9.781440 1.403227 7.467041 28 C 9.637408 4.414433 12.210437 2.425805 9.707552 29 C 8.718214 4.961108 11.018660 2.426807 8.343810 30 C 9.663682 5.222355 12.178880 2.803649 9.432691 31 C 10.845436 6.627613 13.452046 4.232207 10.457806 32 H 4.949715 4.202461 4.782336 5.687661 6.038001 33 H 3.200259 3.949686 6.129382 4.443348 3.873254 34 H 2.646443 4.617745 5.104549 5.834503 4.137980 35 H 6.411765 4.828822 5.832336 4.983526 6.534192 36 H 6.185039 5.735964 4.410271 6.461313 6.590556 37 H 7.013816 4.536158 5.983074 5.459062 7.599160 38 H 3.688030 5.834623 5.118989 5.642606 3.153221 39 H 4.684424 7.377213 3.373029 7.523712 4.278701 40 H 5.047310 8.429765 2.162725 9.899609 6.330222 41 H 5.771192 9.483657 2.145495 9.929958 5.535640 42 H 1.081146 6.971411 5.162850 7.948949 3.150386 43 H 7.746953 1.080678 9.804284 2.952403 8.685517 44 H 3.136564 8.652881 6.218959 8.394495 1.081497 45 H 8.906712 2.734644 11.336003 2.165677 9.425618 46 H 7.003673 4.041471 8.885593 2.147112 6.702784 47 H 10.513577 5.074294 13.195375 3.408725 10.650230 48 H 8.977364 5.902490 11.180499 3.410007 8.351441 26 27 28 29 30 26 C 0.000000 27 C 2.414905 0.000000 28 C 1.384983 2.788980 0.000000 29 C 2.790380 1.385832 2.427822 0.000000 30 C 2.412711 2.411674 1.403319 1.402083 0.000000 31 C 3.718355 3.718255 2.453010 2.452684 1.428559 32 H 6.810772 6.139465 8.078751 7.519410 8.394021 33 H 5.577577 4.627256 6.621619 5.840203 6.738998 34 H 6.886766 6.222813 8.064382 7.503227 8.341254 35 H 6.299449 4.831137 7.262600 6.027143 7.150400 36 H 7.740853 6.474190 8.821216 7.728292 8.821090 37 H 6.592344 5.724058 7.724891 6.995436 7.906025 38 H 6.994908 5.210287 7.815147 6.260176 7.500278 39 H 8.914834 7.124885 9.803975 8.201716 9.491337 40 H 11.053892 10.170637 12.288437 11.496971 12.497108 41 H 11.307154 9.604969 12.255430 10.697028 11.982750 42 H 8.945777 8.168802 9.994202 9.302247 10.161396 43 H 2.925459 4.327813 4.263299 5.330250 5.308111 44 H 9.552262 7.904865 10.187868 8.654016 9.780413 45 H 1.084776 3.405058 2.129966 3.875066 3.388760 46 H 3.393605 1.084165 3.873072 2.147147 3.397933 47 H 2.146597 3.873713 1.084739 3.410555 2.159880 48 H 3.875259 2.148206 3.410812 1.084886 2.158767 31 32 33 34 35 31 C 0.000000 32 H 9.794308 0.000000 33 H 8.034212 3.291705 0.000000 34 H 9.681784 2.628582 1.778820 0.000000 35 H 8.401044 3.059305 4.208564 4.729071 0.000000 36 H 10.111388 2.496384 4.703898 4.559227 1.776226 37 H 9.231324 2.475712 4.835448 4.874275 1.774865 38 H 8.646051 4.032520 2.608535 3.466422 3.476619 39 H 10.639837 4.278931 4.527746 4.578155 3.626951 40 H 13.852005 4.439550 6.147572 4.647800 6.521855 41 H 13.136658 5.748018 6.599237 6.112587 5.669071 42 H 11.389892 4.912868 3.582148 2.545766 6.846622 43 H 6.643193 5.132214 4.847039 5.443303 5.865056 44 H 10.703229 6.967756 4.768178 5.190271 7.132546 45 H 4.581022 6.845682 5.858448 6.957310 6.735708 46 H 4.596887 5.570210 4.098035 5.705306 4.005556 47 H 2.676218 8.957317 7.536687 8.916920 8.270505 48 H 2.676056 8.047027 6.286578 8.000452 6.267216 36 37 38 39 40 36 H 0.000000 37 H 1.771947 0.000000 38 H 3.945950 4.811335 0.000000 39 H 3.167936 4.736349 2.401499 0.000000 40 H 5.046870 6.180754 6.054444 4.951036 0.000000 41 H 4.570172 6.333684 4.759651 2.498839 4.300535 42 H 6.464022 7.190743 4.517502 5.352649 4.687259 43 H 6.749355 5.458268 6.865630 8.449003 9.260992 44 H 7.267466 8.346107 3.676672 4.665075 7.149370 45 H 8.027021 6.761779 7.557935 9.417547 11.084753 46 H 5.661833 5.137709 4.255137 6.104586 9.430747 47 H 9.798279 8.623847 8.859471 10.861815 13.182097 48 H 7.995159 7.438161 6.297653 8.173070 11.847620 41 42 43 44 45 41 H 0.000000 42 H 6.232925 0.000000 43 H 10.530840 7.692171 0.000000 44 H 5.804827 4.167627 9.532751 0.000000 45 H 11.731270 9.053903 2.260271 10.102261 0.000000 46 H 8.592644 7.607980 4.798401 7.112243 4.298148 47 H 13.302660 10.817975 4.711225 11.138931 2.451783 48 H 10.653898 9.660741 6.352331 8.532078 4.959922 46 47 48 46 H 0.000000 47 H 4.957812 0.000000 48 H 2.479608 4.306717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2723492 0.0641755 0.0594138 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.1755385432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.008141 -0.004228 0.015214 Rot= 0.999993 0.003747 -0.000133 0.000642 Ang= 0.44 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2970. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1323 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2970. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3526 2970. Error on total polarization charges = 0.01047 SCF Done: E(RAPF) = -1794.20907479 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014880 -0.000422046 -0.000081921 2 9 -0.000092219 0.000091332 0.000167215 3 9 0.000007278 0.000010483 0.000001565 4 8 0.000919035 0.000398228 0.000860869 5 7 0.000038285 0.000107286 -0.000045065 6 7 -0.000450494 -0.000329905 -0.000673090 7 7 0.000247615 -0.000320883 -0.000327002 8 7 -0.000063298 -0.000091171 0.000074479 9 7 0.000011294 -0.000005142 0.000088632 10 6 -0.000672217 -0.000280272 0.000355065 11 6 -0.000157279 0.000452420 0.000587051 12 6 -0.000151837 0.000489902 -0.000382734 13 6 -0.000100545 -0.000286683 -0.000319683 14 6 0.000374036 0.000477591 -0.000091040 15 6 0.000447892 -0.000607648 -0.000112210 16 6 -0.000327351 0.000020320 -0.000203244 17 6 -0.000089895 -0.000024225 0.000021467 18 6 0.000208557 -0.000137167 -0.000310646 19 6 0.000073167 -0.000005374 0.000053796 20 6 -0.000021535 -0.000024864 0.000000270 21 6 -0.000033064 -0.000051213 0.000138587 22 6 -0.000435764 0.000612774 0.000225095 23 6 -0.000005337 0.000025724 -0.000044957 24 6 0.000128639 -0.000005727 -0.000054025 25 6 0.000121694 -0.000098009 0.000043562 26 6 -0.000067603 -0.000068595 -0.000040377 27 6 0.000021628 0.000146729 -0.000043787 28 6 -0.000003421 0.000027666 -0.000054280 29 6 -0.000018859 0.000021914 -0.000016544 30 6 0.000037097 -0.000041785 0.000167619 31 6 -0.000023692 -0.000010083 -0.000175681 32 1 0.000461018 -0.000340055 -0.000183094 33 1 0.000046554 0.000089735 -0.000039433 34 1 -0.000029206 -0.000028036 -0.000092523 35 1 -0.000143127 -0.000033847 0.000053830 36 1 -0.000181892 0.000183725 0.000023141 37 1 -0.000092156 0.000069365 0.000116512 38 1 0.000092040 -0.000101244 0.000245367 39 1 -0.000060605 -0.000053181 -0.000020459 40 1 -0.000001192 0.000000501 0.000004751 41 1 -0.000006086 -0.000011002 0.000006212 42 1 -0.000015351 -0.000000707 0.000017316 43 1 -0.000026026 0.000176273 0.000038570 44 1 0.000002773 -0.000000161 0.000000231 45 1 -0.000018334 -0.000031941 0.000041553 46 1 0.000074279 -0.000007097 -0.000021153 47 1 -0.000009912 0.000005149 -0.000001219 48 1 0.000000296 0.000010945 0.000001408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919035 RMS 0.000229618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001255949 RMS 0.000256657 Search for a local minimum. Step number 2 out of a maximum of 288 All quantities printed in 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= -1.27D-04 DEPred=-3.17D-04 R= 4.02D-01 Trust test= 4.02D-01 RLast= 2.88D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00229 0.00290 0.00349 0.00365 0.00512 Eigenvalues --- 0.01034 0.01155 0.01269 0.01365 0.01612 Eigenvalues --- 0.01664 0.01710 0.01711 0.01772 0.01786 Eigenvalues --- 0.02046 0.02053 0.02076 0.02119 0.02126 Eigenvalues --- 0.02147 0.02165 0.02165 0.02165 0.02187 Eigenvalues --- 0.02200 0.02205 0.02217 0.02220 0.02231 Eigenvalues --- 0.02263 0.02264 0.02272 0.02280 0.02359 Eigenvalues --- 0.02479 0.02528 0.02551 0.03869 0.04339 Eigenvalues --- 0.04834 0.05374 0.05497 0.05600 0.05673 Eigenvalues --- 0.05847 0.06409 0.06927 0.09350 0.12735 Eigenvalues --- 0.15982 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16026 0.16371 Eigenvalues --- 0.16807 0.17633 0.18575 0.22000 0.22121 Eigenvalues --- 0.22378 0.22965 0.23134 0.23505 0.23726 Eigenvalues --- 0.23994 0.24002 0.24599 0.24919 0.24990 Eigenvalues --- 0.24995 0.24996 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26080 0.26624 0.27931 0.28999 Eigenvalues --- 0.29469 0.29953 0.31927 0.33713 0.34350 Eigenvalues --- 0.34456 0.34461 0.34479 0.34709 0.34835 Eigenvalues --- 0.35413 0.35413 0.35429 0.35497 0.35504 Eigenvalues --- 0.35512 0.35582 0.35715 0.35815 0.35856 Eigenvalues --- 0.35923 0.38335 0.41195 0.41414 0.42214 Eigenvalues --- 0.42779 0.42974 0.44682 0.45087 0.45142 Eigenvalues --- 0.46455 0.46558 0.47166 0.47299 0.47530 Eigenvalues --- 0.47670 0.47997 0.48129 0.48711 0.51649 Eigenvalues --- 0.51899 0.54575 0.54959 0.56972 0.58081 Eigenvalues --- 0.60631 0.64595 1.25593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.31663779D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.78496 0.21504 Iteration 1 RMS(Cart)= 0.08780987 RMS(Int)= 0.00085804 Iteration 2 RMS(Cart)= 0.00216720 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30668 -0.00018 0.00006 -0.00057 -0.00052 3.30616 R2 3.23546 0.00005 -0.00005 0.00027 0.00021 3.23567 R3 2.55508 0.00011 0.00001 0.00009 0.00011 2.55519 R4 2.53427 -0.00001 -0.00001 0.00003 0.00001 2.53428 R5 2.65755 -0.00035 -0.00014 -0.00010 -0.00025 2.65731 R6 1.84665 -0.00013 0.00006 -0.00034 -0.00028 1.84637 R7 2.55379 -0.00004 0.00001 -0.00009 -0.00007 2.55372 R8 2.74040 -0.00051 -0.00013 -0.00049 -0.00063 2.73977 R9 2.53592 -0.00005 0.00003 -0.00016 -0.00012 2.53579 R10 2.45481 -0.00010 -0.00000 -0.00011 -0.00011 2.45469 R11 2.60299 -0.00006 0.00007 -0.00026 -0.00019 2.60280 R12 2.50155 -0.00002 -0.00003 0.00006 0.00003 2.50159 R13 2.50307 -0.00010 -0.00004 0.00001 -0.00003 2.50304 R14 2.55769 0.00019 0.00003 0.00015 0.00018 2.55787 R15 2.19853 -0.00002 -0.00000 -0.00000 -0.00000 2.19852 R16 2.94987 -0.00020 0.00045 -0.00177 -0.00132 2.94855 R17 2.92415 -0.00039 -0.00006 -0.00076 -0.00081 2.92334 R18 2.90153 0.00071 -0.00013 0.00197 0.00184 2.90337 R19 2.89602 -0.00051 -0.00055 0.00045 -0.00010 2.89592 R20 2.84776 -0.00065 -0.00043 -0.00008 -0.00051 2.84725 R21 2.06782 -0.00024 -0.00004 -0.00035 -0.00039 2.06744 R22 2.06434 0.00006 0.00023 -0.00055 -0.00032 2.06402 R23 2.05953 -0.00006 -0.00002 -0.00007 -0.00008 2.05945 R24 2.63809 0.00024 -0.00002 0.00041 0.00039 2.63848 R25 2.64004 0.00012 0.00001 0.00015 0.00016 2.64020 R26 2.06257 -0.00014 -0.00020 0.00032 0.00012 2.06269 R27 2.06570 0.00012 -0.00006 0.00039 0.00033 2.06603 R28 2.06599 -0.00006 -0.00007 0.00007 0.00000 2.06599 R29 2.61795 -0.00006 -0.00001 -0.00006 -0.00006 2.61789 R30 2.63020 0.00002 -0.00002 0.00007 0.00005 2.63025 R31 2.04866 -0.00004 -0.00000 -0.00006 -0.00007 2.04860 R32 2.59581 0.00020 0.00006 0.00011 0.00017 2.59598 R33 2.77810 0.00016 0.00007 0.00009 0.00016 2.77827 R34 2.62129 -0.00003 -0.00000 -0.00005 -0.00006 2.62124 R35 2.04742 0.00000 -0.00000 0.00001 0.00001 2.04743 R36 2.61968 -0.00009 0.00001 -0.00016 -0.00015 2.61952 R37 2.04877 -0.00000 -0.00000 -0.00000 -0.00001 2.04876 R38 2.04307 0.00002 -0.00000 0.00004 0.00003 2.04310 R39 2.04219 -0.00001 -0.00003 0.00007 0.00004 2.04222 R40 2.65267 -0.00007 0.00002 -0.00016 -0.00014 2.65253 R41 2.65171 0.00013 -0.00000 0.00021 0.00020 2.65192 R42 2.04373 0.00000 -0.00000 0.00001 0.00001 2.04374 R43 2.61724 -0.00002 -0.00001 0.00000 -0.00001 2.61723 R44 2.04993 0.00005 0.00004 -0.00002 0.00002 2.04995 R45 2.61884 0.00001 0.00001 -0.00001 -0.00000 2.61884 R46 2.04878 -0.00005 -0.00005 0.00006 0.00000 2.04878 R47 2.65189 -0.00008 -0.00002 -0.00006 -0.00008 2.65181 R48 2.04986 -0.00001 -0.00000 -0.00000 -0.00001 2.04985 R49 2.64955 0.00003 -0.00001 0.00006 0.00005 2.64961 R50 2.05014 0.00000 -0.00001 0.00003 0.00002 2.05016 R51 2.69959 0.00001 0.00001 0.00000 0.00001 2.69959 A1 1.56427 -0.00041 -0.00023 -0.00046 -0.00071 1.56356 A2 1.86919 -0.00031 0.00009 -0.00150 -0.00141 1.86778 A3 2.09869 -0.00053 -0.00016 -0.00092 -0.00108 2.09761 A4 1.90988 0.00035 0.00009 0.00064 0.00072 1.91060 A5 2.27426 0.00017 0.00007 0.00024 0.00030 2.27457 A6 1.95806 -0.00024 -0.00026 0.00003 -0.00024 1.95781 A7 1.79387 -0.00029 -0.00006 -0.00058 -0.00064 1.79323 A8 1.79152 0.00002 0.00006 -0.00009 -0.00003 1.79149 A9 1.88290 -0.00062 -0.00203 0.00086 -0.00117 1.88174 A10 1.91148 -0.00076 -0.00142 -0.00187 -0.00329 1.90819 A11 1.92682 0.00065 0.00102 -0.00062 0.00039 1.92722 A12 1.91436 0.00093 0.00101 0.00111 0.00213 1.91649 A13 1.90399 -0.00011 0.00096 -0.00034 0.00062 1.90462 A14 1.92379 -0.00010 0.00042 0.00088 0.00129 1.92509 A15 1.94596 -0.00044 -0.00073 -0.00196 -0.00267 1.94329 A16 1.98402 -0.00006 -0.00247 0.00496 0.00248 1.98650 A17 1.84760 0.00042 0.00148 0.00088 0.00234 1.84994 A18 1.91955 -0.00003 0.00013 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2.10099 0.00072 0.00150 -0.00231 -0.00078 2.10021 A38 2.20061 -0.00126 -0.00159 0.00147 -0.00009 2.20052 A39 2.08317 0.00008 -0.00003 0.00026 0.00024 2.08341 A40 2.04164 -0.00019 0.00003 -0.00060 -0.00056 2.04108 A41 2.15837 0.00011 -0.00001 0.00034 0.00033 2.15870 A42 2.13467 0.00012 -0.00002 0.00042 0.00040 2.13506 A43 2.05635 0.00000 0.00006 -0.00011 -0.00005 2.05630 A44 2.09214 -0.00012 -0.00004 -0.00031 -0.00036 2.09179 A45 1.99999 -0.00021 -0.00001 -0.00046 -0.00048 1.99951 A46 2.07481 0.00045 0.00062 -0.00062 -0.00000 2.07480 A47 2.20838 -0.00024 -0.00060 0.00110 0.00049 2.20887 A48 2.04874 0.00003 -0.00001 0.00008 0.00008 2.04882 A49 2.11040 -0.00002 -0.00000 -0.00004 -0.00004 2.11036 A50 2.12405 -0.00001 0.00001 -0.00004 -0.00004 2.12401 A51 2.06647 0.00003 0.00000 0.00003 0.00003 2.06650 A52 2.12115 -0.00000 -0.00001 0.00005 0.00004 2.12119 A53 2.09557 -0.00003 0.00001 -0.00008 -0.00007 2.09549 A54 1.92753 -0.00019 -0.00009 -0.00030 -0.00039 1.92714 A55 2.14378 0.00011 0.00006 0.00017 0.00022 2.14401 A56 2.21184 0.00009 0.00004 0.00014 0.00017 2.21201 A57 1.92224 0.00032 0.00019 0.00045 0.00064 1.92288 A58 2.10534 -0.00011 -0.00000 -0.00029 -0.00029 2.10505 A59 2.25558 -0.00020 -0.00018 -0.00015 -0.00033 2.25525 A60 2.06902 0.00002 -0.00000 0.00008 0.00008 2.06909 A61 2.08496 0.00001 -0.00001 0.00008 0.00007 2.08504 A62 2.12921 -0.00003 0.00001 -0.00016 -0.00015 2.12906 A63 2.12714 -0.00039 -0.00036 0.00002 -0.00034 2.12680 A64 2.08422 0.00041 0.00040 -0.00010 0.00030 2.08452 A65 2.07182 -0.00002 -0.00004 0.00008 0.00004 2.07186 A66 2.00194 0.00011 0.00000 0.00034 0.00034 2.00228 A67 2.12302 -0.00006 -0.00002 -0.00014 -0.00016 2.12287 A68 2.15822 -0.00005 0.00001 -0.00020 -0.00018 2.15803 A69 2.10983 0.00003 0.00004 -0.00004 0.00000 2.10983 A70 2.10208 -0.00004 0.00001 -0.00016 -0.00015 2.10193 A71 2.07128 0.00000 -0.00005 0.00020 0.00014 2.07142 A72 2.11086 -0.00003 0.00000 -0.00008 -0.00008 2.11078 A73 2.07338 0.00007 0.00012 -0.00011 0.00001 2.07339 A74 2.09894 -0.00003 -0.00012 0.00019 0.00007 2.09901 A75 2.09146 0.00001 -0.00001 0.00003 0.00002 2.09148 A76 2.09851 -0.00001 -0.00001 0.00003 0.00002 2.09853 A77 2.09321 -0.00000 0.00002 -0.00006 -0.00003 2.09318 A78 2.09046 -0.00000 0.00002 -0.00003 -0.00001 2.09045 A79 2.09971 0.00000 -0.00001 0.00005 0.00003 2.09974 A80 2.09301 -0.00000 -0.00000 -0.00002 -0.00002 2.09299 A81 2.09194 0.00001 -0.00001 0.00003 0.00003 2.09196 A82 2.09510 0.00000 -0.00002 0.00007 0.00005 2.09515 A83 2.09615 -0.00002 0.00003 -0.00011 -0.00008 2.09607 A84 3.14402 -0.00018 -0.00054 -0.00512 -0.00565 3.13837 A85 3.14306 -0.00006 -0.00032 -0.00122 -0.00154 3.14152 D1 -0.00367 0.00041 0.00231 0.00625 0.00857 0.00490 D2 3.08404 0.00055 0.00793 0.00011 0.00801 3.09205 D3 0.00847 -0.00043 -0.00263 -0.00708 -0.00972 -0.00124 D4 -3.14069 -0.00019 -0.00049 -0.00516 -0.00566 3.13683 D5 -2.80516 -0.00004 0.00014 0.00476 0.00490 -2.80027 D6 -0.72238 0.00028 -0.00062 0.00553 0.00490 -0.71747 D7 1.39897 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0.00050 0.00278 0.00328 1.06310 D62 -1.02857 0.00008 0.00061 0.00292 0.00353 -1.02504 D63 2.12656 0.00010 0.01356 -0.05723 -0.04367 2.08289 D64 -1.07621 0.00034 0.01998 -0.06426 -0.04428 -1.12049 D65 -1.96075 -0.00055 0.01084 -0.05871 -0.04788 -2.00863 D66 1.11967 -0.00032 0.01726 -0.06574 -0.04849 1.07118 D67 0.09503 -0.00052 0.01223 -0.06146 -0.04924 0.04580 D68 -3.10774 -0.00028 0.01864 -0.06849 -0.04985 3.12560 D69 -0.00282 0.00008 0.00035 0.00093 0.00128 -0.00154 D70 3.14078 -0.00001 0.00014 -0.00101 -0.00087 3.13991 D71 3.13477 0.00011 0.00018 0.00288 0.00306 3.13783 D72 -0.00481 0.00002 -0.00003 0.00094 0.00091 -0.00390 D73 -3.14106 -0.00000 -0.00021 0.00068 0.00048 -3.14058 D74 0.00829 0.00004 -0.00009 0.00165 0.00156 0.00985 D75 0.00443 -0.00004 -0.00004 -0.00122 -0.00125 0.00317 D76 -3.12941 0.00001 0.00008 -0.00025 -0.00017 -3.12958 D77 -3.13785 -0.00008 -0.00013 -0.00211 -0.00225 -3.14009 D78 0.00373 -0.00007 -0.00013 -0.00158 -0.00171 0.00203 D79 0.00178 0.00000 0.00007 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-0.00041 3.14066 D98 -0.00219 -0.00000 -0.00002 0.00002 0.00001 -0.00219 D99 -0.00198 -0.00001 -0.00004 -0.00026 -0.00029 -0.00227 D100 3.13794 0.00000 -0.00001 0.00013 0.00013 3.13807 D101 3.14129 0.00001 0.00023 -0.00029 -0.00006 3.14123 D102 0.00230 0.00001 0.00002 0.00030 0.00032 0.00262 D103 0.00039 -0.00000 0.00001 -0.00020 -0.00019 0.00020 D104 -3.13860 -0.00001 -0.00020 0.00040 0.00019 -3.13840 D105 -3.14126 -0.00001 -0.00018 0.00008 -0.00010 -3.14136 D106 0.00242 -0.00002 -0.00041 0.00036 -0.00004 0.00238 D107 -0.00035 0.00000 0.00004 -0.00001 0.00003 -0.00032 D108 -3.13985 -0.00001 -0.00019 0.00027 0.00008 -3.13977 D109 -0.00029 0.00000 -0.00002 0.00009 0.00007 -0.00022 D110 -3.14093 0.00000 -0.00005 0.00018 0.00012 -3.14081 D111 3.13874 0.00000 0.00019 -0.00049 -0.00031 3.13843 D112 -0.00190 0.00000 0.00015 -0.00041 -0.00025 -0.00215 D113 0.00021 0.00000 -0.00007 0.00032 0.00025 0.00046 D114 -3.14110 -0.00000 -0.00005 0.00005 0.00001 -3.14110 D115 3.13968 0.00002 0.00016 0.00003 0.00019 3.13987 D116 -0.00163 0.00001 0.00019 -0.00024 -0.00005 -0.00168 D117 0.00014 0.00001 -0.00001 0.00022 0.00021 0.00035 D118 -3.14089 0.00001 -0.00011 0.00067 0.00056 -3.14032 D119 3.14079 0.00001 0.00002 0.00013 0.00016 3.14094 D120 -0.00024 0.00001 -0.00008 0.00059 0.00051 0.00027 D121 -0.00010 -0.00001 0.00005 -0.00042 -0.00037 -0.00047 D122 3.14093 -0.00001 0.00015 -0.00087 -0.00072 3.14021 D123 3.14121 -0.00000 0.00003 -0.00016 -0.00013 3.14108 D124 -0.00095 -0.00001 0.00013 -0.00061 -0.00048 -0.00143 Item Value Threshold Converged? Maximum Force 0.001256 0.000002 NO RMS Force 0.000257 0.000001 NO Maximum Displacement 0.344220 0.000006 NO RMS Displacement 0.087988 0.000004 NO Predicted change in Energy=-1.739975D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.808298 -1.854153 2.474903 2 9 0 -3.564471 -1.152336 1.723761 3 9 0 -6.995141 -1.267033 -1.455156 4 8 0 -0.935391 0.421450 -1.255989 5 7 0 -2.257242 2.063986 0.777005 6 7 0 1.529556 -0.715071 0.297031 7 7 0 -1.976174 2.805903 -0.316959 8 7 0 -3.685747 3.722759 0.831968 9 7 0 8.446350 2.050183 -1.255613 10 6 0 -1.589401 -0.137658 -0.143770 11 6 0 -0.856686 -1.465454 0.223159 12 6 0 -1.512507 0.849266 1.044999 13 6 0 -3.054921 -0.448888 -0.484207 14 6 0 -0.720712 -2.382913 -0.996759 15 6 0 0.493228 -1.259568 0.859938 16 6 0 -3.969215 -0.935961 0.451885 17 6 0 -3.542179 -0.253975 -1.779033 18 6 0 2.634909 -0.729295 1.118658 19 6 0 -5.293151 -1.218483 0.157769 20 6 0 -4.863038 -0.523161 -2.125681 21 6 0 -3.277980 2.622114 1.445765 22 6 0 2.427533 -1.312908 2.344843 23 6 0 -5.717750 -1.001582 -1.144811 24 6 0 3.890000 -0.139354 0.630611 25 6 0 -2.862527 3.786184 -0.240614 26 6 0 5.064853 -0.157302 1.398505 27 6 0 3.922884 0.459914 -0.637909 28 6 0 6.236445 0.404196 0.918655 29 6 0 5.089070 1.025170 -1.128851 30 6 0 6.255744 1.000306 -0.351568 31 6 0 7.462130 1.579444 -0.851592 32 1 0 -1.487611 -1.962585 0.965940 33 1 0 -0.465615 1.113187 1.210348 34 1 0 -1.919584 0.406722 1.953919 35 1 0 -0.076028 -1.921957 -1.747318 36 1 0 -1.699369 -2.576042 -1.444227 37 1 0 -0.284302 -3.340248 -0.699590 38 1 0 -1.177860 1.367514 -1.284480 39 1 0 -2.851323 0.112746 -2.529663 40 1 0 -5.965032 -1.593459 0.920551 41 1 0 -5.227283 -0.368080 -3.134974 42 1 0 -3.678682 2.204694 2.359063 43 1 0 3.120625 -1.449006 3.162773 44 1 0 -2.907217 4.569678 -0.984781 45 1 0 5.071744 -0.615793 2.381614 46 1 0 3.015813 0.476096 -1.231524 47 1 0 7.138539 0.383793 1.520702 48 1 0 5.102787 1.486204 -2.110819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.491979 0.000000 3 F 8.756925 4.678479 0.000000 4 O 4.705144 4.274082 6.293744 0.000000 5 N 5.256634 3.598600 6.206926 2.928869 0.000000 6 N 2.561415 5.308095 8.720395 3.127222 4.721585 7 N 6.104416 4.728095 6.563105 2.765976 1.351369 8 N 7.348307 4.957474 6.409451 4.777307 2.189789 9 N 9.354166 12.782513 15.795044 9.522071 10.894889 10 C 3.943699 2.901404 5.676024 1.406187 2.478119 11 C 2.827297 3.111583 6.366847 2.398850 3.837349 12 C 3.839171 2.945792 6.386609 2.410526 1.449826 13 C 5.065132 2.372678 4.139739 2.417756 2.922582 14 C 3.830129 4.123411 6.389349 2.824489 5.028128 15 C 1.749546 4.150014 7.838073 3.056783 4.314855 16 C 5.268805 1.352148 3.592025 3.736775 3.469328 17 C 6.291517 3.616229 3.613051 2.743194 3.682029 18 C 2.537954 6.243190 9.982562 4.439618 5.643782 19 C 6.557505 2.333461 2.345347 4.866021 4.513846 20 C 7.423002 4.111002 2.355593 4.132198 4.680714 21 C 6.147663 3.795502 6.112127 4.198823 1.341884 22 C 1.712245 6.026246 10.160162 5.223337 5.984032 23 C 7.511226 3.589992 1.341084 4.990826 5.006616 24 C 3.979804 7.601991 11.140395 5.211350 6.531824 25 C 7.256885 5.361015 6.639927 4.008275 2.089949 26 C 4.707036 8.692590 12.442602 6.586670 7.676812 27 C 4.974449 8.014819 11.083930 4.897585 6.539799 28 C 6.081680 9.956353 13.546323 7.494305 8.655500 29 C 6.293056 9.368175 12.304017 6.055970 7.660269 30 C 6.768423 10.265354 13.488688 7.270865 8.653093 31 C 8.193207 11.648219 14.747184 8.486628 9.866778 32 H 2.749531 2.354601 6.056269 3.305380 4.103815 33 H 3.468005 3.872867 7.443458 2.604229 2.074061 34 H 3.581106 2.278001 6.339127 3.357434 2.060501 35 H 4.314369 4.980958 6.956178 2.543908 5.197850 36 H 4.708406 3.942295 5.455165 3.099041 5.174452 37 H 3.671465 4.628077 7.064309 3.857962 5.939576 38 H 5.334502 4.592937 6.388328 0.977056 2.428963 39 H 6.504398 4.494510 4.497731 2.321279 3.885141 40 H 6.954277 2.569519 2.609916 5.839048 5.210108 41 H 8.373014 5.194930 2.599082 4.751239 5.480845 42 H 6.051500 3.418523 6.131888 4.875880 2.131478 43 H 2.446255 6.844654 11.121471 6.282940 6.852332 44 H 8.187800 6.364717 7.141399 4.601026 3.131270 45 H 4.440632 8.677838 12.678905 7.098852 7.966807 46 H 4.903140 7.394974 10.164040 3.951658 5.861799 47 H 6.781656 10.814590 14.537603 8.538137 9.573758 48 H 7.115439 9.838052 12.424576 6.190641 7.927382 6 7 8 9 10 6 N 0.000000 7 N 5.006434 0.000000 8 N 6.868761 2.254617 0.000000 9 N 7.609164 10.491958 12.423497 0.000000 10 C 3.202437 2.973910 4.499950 10.331464 0.000000 11 C 2.502536 4.448536 5.940688 10.054500 1.560304 12 C 3.501535 2.428651 3.609060 10.291445 1.546966 13 C 4.658178 3.432978 4.419603 11.794900 1.536396 14 C 3.085335 5.381647 7.029573 10.185989 2.554091 15 C 1.298968 4.900111 6.502937 8.870297 2.569719 16 C 5.505385 4.308698 4.682786 12.883279 2.579847 17 C 5.499559 3.735357 4.759449 12.219163 2.549697 18 C 1.377344 5.985040 7.736514 6.865531 4.448432 19 C 6.842672 5.236735 5.239672 14.193510 3.869997 20 C 6.838978 4.763206 5.306744 13.583774 3.846204 21 C 5.963958 2.199016 1.324552 12.045101 3.604755 22 C 2.314586 6.591087 8.063431 7.778164 4.869308 23 C 7.394894 5.402007 5.509637 14.489558 4.334942 24 C 2.452432 6.632075 8.505786 5.395575 5.533851 25 C 6.311953 1.323783 1.353568 11.486279 4.126350 26 C 3.744686 7.829397 9.588995 4.832376 6.830673 27 C 2.825371 6.356536 8.408207 4.834487 5.566556 28 C 4.877907 8.645348 10.462804 3.510042 7.916200 29 C 4.210904 7.331293 9.387183 3.512556 6.850148 30 C 5.069522 8.427684 10.375247 2.591967 7.929971 31 C 6.463712 9.532661 11.476207 1.163408 9.240112 32 H 3.332720 4.962157 6.096957 10.941717 2.138264 33 H 2.856113 2.734911 4.162004 9.294195 2.158968 34 H 3.987514 3.303961 3.920995 10.975184 2.192184 35 H 2.865980 5.292367 7.179527 9.415445 2.836439 36 H 4.113532 5.505696 6.985818 11.152271 2.765682 37 H 3.342886 6.386236 7.987588 10.275709 3.502685 38 H 3.764098 1.908499 4.039311 9.648434 1.932906 39 H 5.278976 3.593751 5.002901 11.533182 2.710652 40 H 7.571605 6.066038 5.784908 15.023308 4.732683 41 H 7.586431 5.346502 5.903213 14.012431 4.715356 42 H 6.316862 3.228170 2.153274 12.653306 4.014459 43 H 3.358964 7.496008 8.860389 7.754342 5.902305 44 H 7.018302 2.103266 2.150340 11.632914 4.960136 45 H 4.111257 8.286341 9.895356 5.632479 7.139820 46 H 2.442195 5.584296 7.727206 5.654120 4.771572 47 H 5.845132 9.608413 11.348490 3.492156 8.900524 48 H 4.838526 7.420999 9.534176 3.496979 7.161815 11 12 13 14 15 11 C 0.000000 12 C 2.542331 0.000000 13 C 2.523095 2.530359 0.000000 14 C 1.532455 3.904189 3.074361 0.000000 15 C 1.506700 2.916230 3.879857 2.486539 0.000000 16 C 3.165519 3.094226 1.396224 3.839924 4.492730 17 C 3.562067 3.648543 1.397135 3.620083 4.925433 18 C 3.679006 4.438280 5.917936 4.297630 2.221468 19 C 4.443815 4.399550 2.452362 4.857575 5.828972 20 C 4.738757 4.812777 2.443203 4.678890 6.176228 21 C 4.905674 2.533871 3.633951 6.128282 5.443589 22 C 3.912916 4.678515 6.229555 4.714091 2.439124 23 C 5.071140 5.089694 2.798665 5.186559 6.531602 24 C 4.945260 5.507828 7.040637 5.379642 3.584067 25 C 5.640761 3.478627 4.246433 6.573955 6.158890 26 C 6.177161 6.663317 8.340285 6.645554 4.733371 27 C 5.224248 5.703266 7.038417 5.456502 4.118580 28 C 7.368298 7.762751 9.435320 7.735555 5.979641 29 C 6.586589 6.952509 8.301386 6.736916 5.504278 30 C 7.549633 7.894234 9.423707 7.780319 6.307248 31 C 8.923520 9.201865 10.717158 9.092868 7.717184 32 H 1.094042 2.813072 2.617377 2.148719 2.104564 33 H 2.788704 1.092235 3.466425 4.142355 2.583048 34 H 2.762304 1.089813 2.822325 4.233894 3.129693 35 H 2.168088 4.188100 3.555163 1.091530 2.749654 36 H 2.173406 4.238383 2.698878 1.093296 3.442348 37 H 2.166551 4.701500 4.010322 1.093277 2.714021 38 H 3.225187 2.409780 2.731870 3.789125 3.780558 39 H 3.747975 3.887557 2.130909 3.621825 4.955670 40 H 5.157319 5.080096 3.428139 5.639345 6.467170 41 H 5.619911 5.723082 3.428156 5.379656 7.034082 42 H 5.098601 2.873372 3.938877 6.407594 5.626128 43 H 4.945766 5.588643 7.241413 5.738445 3.498879 44 H 6.487419 4.461691 5.045631 7.288310 6.996151 45 H 6.366093 6.876430 8.618786 6.934598 4.867520 46 H 4.569679 5.082075 6.186105 4.710696 3.708123 47 H 8.308247 8.676610 10.422075 8.704027 6.877311 48 H 7.048054 7.357105 8.540413 7.079854 6.132920 16 17 18 19 20 16 C 0.000000 17 C 2.371594 0.000000 18 C 6.640915 6.839514 0.000000 19 C 1.385327 2.783411 8.001046 0.000000 20 C 2.759197 1.391867 8.172357 2.425410 0.000000 21 C 3.758391 4.329089 6.804498 4.524383 5.016013 22 C 6.681599 7.332472 1.373732 8.025034 8.588464 23 C 2.368780 2.386266 8.658195 1.387099 1.386192 24 C 7.901506 7.813885 1.470196 9.258422 9.184777 25 C 4.899282 4.376248 7.242856 5.577933 5.111358 26 C 9.116841 9.175352 2.511995 10.485885 10.541193 27 C 8.088346 7.585444 2.481658 9.401352 8.965061 28 C 10.303854 10.165244 3.780988 11.668060 11.546709 29 C 9.401983 8.749709 3.761961 10.699527 10.121040 30 C 10.437646 9.980489 4.273586 11.771127 11.362030 31 C 11.777180 11.194480 5.702125 13.097496 12.567976 32 H 2.734332 3.830858 4.305751 3.960930 4.798288 33 H 4.129102 4.502308 3.607824 5.463489 5.757087 34 H 2.874003 4.123623 4.767767 4.153120 5.115832 35 H 4.578820 3.846735 4.121340 5.598446 5.001525 36 H 3.381909 2.983293 5.363283 4.162286 3.832428 37 H 4.548085 4.615630 4.317973 5.506861 5.561883 38 H 4.014053 2.909263 4.970803 5.069821 4.226441 39 H 3.352476 1.084071 6.642140 3.867425 2.148156 40 H 2.152960 3.866806 8.645520 1.083452 3.411666 41 H 3.843277 2.165911 8.946391 3.401423 1.084157 42 H 3.685844 4.815342 7.071657 4.378396 5.381154 43 H 7.607757 8.381080 2.220881 8.937271 9.621009 44 H 5.788256 4.929670 7.951020 6.364033 5.573499 45 H 9.250152 9.572960 2.747018 10.617899 10.909820 46 H 7.322458 6.621180 2.668597 8.593056 7.992141 47 H 11.236829 11.196997 4.656532 12.608402 12.576030 48 H 9.733220 8.824610 4.629080 10.978951 10.166388 21 22 23 24 25 21 C 0.000000 22 C 6.988964 0.000000 23 C 5.078852 8.866806 0.000000 24 C 7.724644 2.540597 9.808386 0.000000 25 C 2.090821 7.789099 5.647352 7.859103 0.000000 26 C 8.793761 3.030914 11.110616 1.403660 9.004507 27 C 7.801874 3.778331 9.763952 1.403333 7.567279 28 C 9.783726 4.414779 12.212162 2.425741 9.776146 29 C 8.898674 4.961546 10.995242 2.426848 8.464045 30 C 9.836288 5.222719 12.165581 2.803613 9.535004 31 C 11.032451 6.627976 13.433426 4.232174 10.575516 32 H 4.945212 4.201405 4.824197 5.688173 6.032786 33 H 3.200262 3.942502 6.132206 4.569064 3.872388 34 H 2.647909 4.691202 5.100149 5.983362 4.138343 35 H 6.410683 4.835757 5.747968 4.955966 6.528216 36 H 6.153445 5.743159 4.326195 6.440764 6.578719 37 H 7.008168 4.553320 5.932111 5.425860 7.592360 38 H 3.665892 5.775422 5.122766 5.623293 3.126936 39 H 4.720486 7.325273 3.372825 7.449586 4.328281 40 H 5.026645 8.517187 2.162680 9.965950 6.317785 41 H 5.807255 9.461358 2.145375 9.866955 5.588139 42 H 1.081164 7.046956 5.168669 8.109690 3.150483 43 H 7.775878 1.080698 9.842375 2.952791 8.648027 44 H 3.136562 8.611084 6.242087 8.425356 1.081501 45 H 9.004318 2.734808 11.357715 2.165531 9.444900 46 H 7.168340 4.041907 8.858114 2.147214 6.818612 47 H 10.654556 5.074602 13.202591 3.408658 10.709800 48 H 9.174793 5.902961 11.144788 3.410092 8.499047 26 27 28 29 30 26 C 0.000000 27 C 2.414960 0.000000 28 C 1.384979 2.789007 0.000000 29 C 2.790404 1.385831 2.427830 0.000000 30 C 2.412682 2.411691 1.403277 1.402111 0.000000 31 C 3.718355 3.718235 2.453015 2.452653 1.428563 32 H 6.810355 6.141195 8.078671 7.521141 8.394885 33 H 5.677642 4.806427 6.745767 6.027780 6.901377 34 H 7.029151 6.391779 8.221472 7.681614 8.514905 35 H 6.280037 4.784914 7.236416 5.978821 7.111897 36 H 7.725679 6.440256 8.800123 7.690974 8.790221 37 H 6.568607 5.669696 7.691536 6.936445 7.857081 38 H 6.963830 5.221051 7.794466 6.278203 7.500909 39 H 8.841339 7.041956 9.724370 8.114471 9.405878 40 H 11.133254 10.218416 12.363927 11.543416 12.557599 41 H 11.248329 9.520843 12.183816 10.601548 11.894525 42 H 9.107749 8.355232 10.179701 9.509485 10.367782 43 H 2.925947 4.328138 4.263656 5.330513 5.308361 44 H 9.569654 7.978769 10.226478 8.747851 9.853996 45 H 1.084788 3.405076 2.130060 3.875103 3.388793 46 H 3.393643 1.084168 3.873101 2.147189 3.397981 47 H 2.146600 3.873737 1.084736 3.410546 2.159818 48 H 3.875295 2.148234 3.410811 1.084897 2.158789 31 32 33 34 35 31 C 0.000000 32 H 9.795267 0.000000 33 H 8.204763 3.250320 0.000000 34 H 9.862187 2.603137 1.779330 0.000000 35 H 8.359783 3.058755 4.255781 4.745588 0.000000 36 H 10.077318 2.496011 4.709493 4.526894 1.776211 37 H 9.177891 2.473842 4.849105 4.873915 1.775574 38 H 8.653423 4.031115 2.606941 3.458396 3.499838 39 H 10.551514 4.287883 4.547545 4.588798 3.529071 40 H 13.910302 4.492841 6.136245 4.629711 6.473470 41 H 13.039474 5.774520 6.614337 6.118662 5.556577 42 H 11.611070 4.909969 3.582559 2.547797 6.846220 43 H 6.643441 5.130855 4.820572 5.505339 5.878033 44 H 10.792710 6.963551 4.767320 5.190528 7.123090 45 H 4.581117 6.844203 5.918073 7.078639 6.727087 46 H 4.596897 5.572866 4.299880 5.874522 3.946667 47 H 2.676205 8.956769 7.645358 9.068506 8.249026 48 H 2.675976 8.049468 6.494336 8.185419 6.210300 36 37 38 39 40 36 H 0.000000 37 H 1.772261 0.000000 38 H 3.981095 4.827376 0.000000 39 H 3.120056 4.675675 2.434215 0.000000 40 H 4.975292 6.160100 6.045374 4.950787 0.000000 41 H 4.492204 6.260826 4.778540 2.498555 4.300362 42 H 6.421692 7.184953 4.497820 5.381487 4.660759 43 H 6.762174 5.485268 6.796162 8.396848 9.359359 44 H 7.261632 8.338342 3.651623 4.717417 7.138963 45 H 8.020449 6.753051 7.512077 9.350209 11.175910 46 H 5.620829 5.073282 4.287694 6.020006 9.464146 47 H 9.780595 8.596322 8.831718 10.783148 13.265493 48 H 7.950818 7.369324 6.335886 8.082679 11.881505 41 42 43 44 45 41 H 0.000000 42 H 6.261131 0.000000 43 H 10.512734 7.760545 0.000000 44 H 5.864084 4.167685 9.474262 0.000000 45 H 11.686062 9.193781 2.260823 10.093837 0.000000 46 H 8.502022 7.790804 4.798630 7.204205 4.298121 47 H 13.234583 11.001401 4.711601 11.167645 2.451935 48 H 10.545028 9.879791 6.352575 8.656555 4.959971 46 47 48 46 H 0.000000 47 H 4.957837 0.000000 48 H 2.479706 4.306686 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2710407 0.0634145 0.0593771 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3056714033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.001248 0.001473 -0.007519 Rot= 0.999999 0.001265 0.000049 0.000254 Ang= 0.15 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 40870443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 4.04D-15 for 341 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2405 714. Error on total polarization charges = 0.01048 SCF Done: E(RAPF) = -1794.20922910 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000131679 0.000359428 0.000298508 2 9 0.000043998 -0.000457903 0.000012006 3 9 0.000019541 0.000005206 0.000006600 4 8 0.000672715 -0.000932604 0.000496020 5 7 0.000166614 -0.000250310 0.000227635 6 7 -0.000540135 -0.000317018 -0.000514901 7 7 -0.000212245 0.000359352 0.000182896 8 7 0.000118349 -0.000046564 -0.000072443 9 7 -0.000069575 0.000009322 -0.000135299 10 6 -0.000671707 0.000100818 -0.000093628 11 6 -0.000065560 -0.000149410 -0.000324458 12 6 0.000027915 -0.000222565 -0.000187646 13 6 -0.000206465 0.000208171 0.000275044 14 6 0.000025117 0.000270658 -0.000242015 15 6 -0.000006644 -0.000198799 -0.000025900 16 6 0.000037679 0.000095193 -0.000200791 17 6 0.000024163 -0.000111754 -0.000081864 18 6 -0.000199844 0.000320966 0.000010773 19 6 -0.000028104 -0.000000598 -0.000006538 20 6 0.000045114 -0.000018047 -0.000005022 21 6 0.000015934 -0.000004920 0.000059308 22 6 -0.000021163 0.000013357 0.000161087 23 6 -0.000036187 -0.000031328 0.000023621 24 6 0.000064170 -0.000030795 -0.000033991 25 6 -0.000135491 0.000095025 -0.000132112 26 6 -0.000035814 -0.000075970 -0.000031212 27 6 -0.000010062 0.000093758 0.000018611 28 6 0.000057916 0.000052763 -0.000008376 29 6 -0.000019219 -0.000036951 0.000008614 30 6 -0.000091901 0.000000851 -0.000130900 31 6 0.000159979 -0.000030260 0.000292945 32 1 -0.000210495 -0.000283386 0.000129024 33 1 0.000371394 0.000203682 0.000108041 34 1 0.000216706 0.000293996 -0.000128522 35 1 -0.000043568 -0.000067121 0.000112103 36 1 0.000133218 -0.000002227 0.000057019 37 1 0.000035930 0.000132204 0.000005716 38 1 0.000030143 0.000446924 -0.000178692 39 1 0.000045239 0.000133249 0.000064363 40 1 0.000005924 0.000014669 0.000004448 41 1 0.000016999 0.000009877 -0.000007105 42 1 0.000022913 0.000052004 -0.000017653 43 1 0.000036647 0.000022741 -0.000043706 44 1 0.000000251 0.000000803 0.000008340 45 1 0.000002120 -0.000027262 0.000037205 46 1 0.000085905 0.000005300 -0.000007029 47 1 -0.000006294 -0.000005050 0.000002356 48 1 -0.000003797 0.000000524 0.000007519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932604 RMS 0.000193104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001195978 RMS 0.000217898 Search for a local minimum. Step number 3 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.54D-04 DEPred=-1.74D-04 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 5.0454D-01 6.6647D-01 Trust test= 8.87D-01 RLast= 2.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Eigenvalues --- 0.00137 0.00238 0.00353 0.00370 0.00679 Eigenvalues --- 0.01034 0.01153 0.01329 0.01419 0.01611 Eigenvalues --- 0.01666 0.01711 0.01733 0.01773 0.01830 Eigenvalues --- 0.02046 0.02053 0.02063 0.02119 0.02126 Eigenvalues --- 0.02149 0.02165 0.02165 0.02172 0.02184 Eigenvalues --- 0.02200 0.02205 0.02220 0.02231 0.02262 Eigenvalues --- 0.02264 0.02272 0.02276 0.02341 0.02448 Eigenvalues --- 0.02485 0.02529 0.02551 0.03915 0.04359 Eigenvalues --- 0.04861 0.05359 0.05465 0.05610 0.05673 Eigenvalues --- 0.05952 0.06707 0.07015 0.09411 0.12740 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.16061 0.16391 Eigenvalues --- 0.17597 0.17970 0.19203 0.22001 0.22373 Eigenvalues --- 0.22663 0.22966 0.23139 0.23505 0.23723 Eigenvalues --- 0.24000 0.24227 0.24610 0.24899 0.24992 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25517 0.26504 0.27331 0.28304 0.29036 Eigenvalues --- 0.29457 0.30007 0.31986 0.33721 0.34393 Eigenvalues --- 0.34456 0.34475 0.34654 0.34736 0.35035 Eigenvalues --- 0.35413 0.35415 0.35429 0.35497 0.35506 Eigenvalues --- 0.35519 0.35582 0.35717 0.35815 0.35860 Eigenvalues --- 0.35923 0.38383 0.41195 0.41414 0.42212 Eigenvalues --- 0.42784 0.42977 0.44675 0.45088 0.45143 Eigenvalues --- 0.46456 0.46557 0.47168 0.47318 0.47530 Eigenvalues --- 0.47726 0.47999 0.48129 0.48709 0.51656 Eigenvalues --- 0.52069 0.54575 0.54959 0.56972 0.58083 Eigenvalues --- 0.60633 0.64611 1.25593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.23911128D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.23407 -0.51104 -0.72303 Iteration 1 RMS(Cart)= 0.15818159 RMS(Int)= 0.00330900 Iteration 2 RMS(Cart)= 0.00750353 RMS(Int)= 0.00001548 Iteration 3 RMS(Cart)= 0.00002068 RMS(Int)= 0.00001400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30616 0.00015 -0.00083 0.00025 -0.00057 3.30559 R2 3.23567 -0.00010 0.00045 -0.00019 0.00025 3.23592 R3 2.55519 0.00010 0.00009 0.00020 0.00028 2.55547 R4 2.53428 -0.00002 0.00006 -0.00004 0.00002 2.53430 R5 2.65731 -0.00012 0.00018 -0.00043 -0.00025 2.65706 R6 1.84637 0.00043 -0.00055 0.00069 0.00014 1.84651 R7 2.55372 0.00017 -0.00014 0.00027 0.00014 2.55385 R8 2.73977 0.00014 -0.00033 0.00001 -0.00032 2.73946 R9 2.53579 0.00004 -0.00026 0.00007 -0.00019 2.53560 R10 2.45469 -0.00023 -0.00014 -0.00036 -0.00048 2.45422 R11 2.60280 0.00013 -0.00046 0.00025 -0.00021 2.60259 R12 2.50159 -0.00001 0.00014 -0.00003 0.00010 2.50169 R13 2.50304 0.00004 0.00010 0.00001 0.00011 2.50315 R14 2.55787 -0.00014 0.00013 -0.00015 -0.00003 2.55785 R15 2.19852 -0.00001 0.00001 -0.00001 -0.00000 2.19852 R16 2.94855 -0.00043 -0.00315 -0.00132 -0.00447 2.94408 R17 2.92334 0.00036 -0.00081 0.00083 0.00002 2.92336 R18 2.90337 0.00004 0.00272 0.00052 0.00324 2.90660 R19 2.89592 -0.00013 0.00172 -0.00094 0.00079 2.89671 R20 2.84725 -0.00043 0.00082 -0.00172 -0.00089 2.84636 R21 2.06744 0.00034 -0.00034 0.00070 0.00036 2.06779 R22 2.06402 0.00042 -0.00117 0.00118 0.00001 2.06403 R23 2.05945 -0.00031 -0.00005 -0.00080 -0.00084 2.05860 R24 2.63848 -0.00002 0.00054 0.00005 0.00059 2.63907 R25 2.64020 -0.00004 0.00015 -0.00002 0.00014 2.64034 R26 2.06269 -0.00013 0.00083 -0.00048 0.00035 2.06304 R27 2.06603 -0.00014 0.00061 -0.00032 0.00029 2.06632 R28 2.06599 -0.00010 0.00022 -0.00031 -0.00008 2.06591 R29 2.61789 0.00003 -0.00005 0.00003 -0.00002 2.61787 R30 2.63025 -0.00005 0.00012 -0.00010 0.00002 2.63027 R31 2.04860 0.00003 -0.00007 0.00005 -0.00002 2.04858 R32 2.59598 0.00008 0.00001 0.00029 0.00029 2.59626 R33 2.77827 0.00010 -0.00004 0.00034 0.00031 2.77857 R34 2.62124 -0.00001 -0.00006 -0.00003 -0.00009 2.62114 R35 2.04743 -0.00000 0.00002 -0.00001 0.00001 2.04744 R36 2.61952 0.00002 -0.00021 0.00000 -0.00020 2.61932 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04310 -0.00004 0.00004 -0.00010 -0.00005 2.04305 R39 2.04222 -0.00001 0.00016 -0.00005 0.00011 2.04233 R40 2.65253 0.00001 -0.00023 -0.00001 -0.00024 2.65229 R41 2.65192 0.00003 0.00026 0.00011 0.00038 2.65229 R42 2.04374 -0.00000 0.00002 -0.00001 0.00001 2.04375 R43 2.61723 0.00000 0.00002 -0.00001 0.00002 2.61725 R44 2.04995 0.00004 -0.00010 0.00015 0.00005 2.05000 R45 2.61884 0.00001 -0.00004 0.00002 -0.00002 2.61882 R46 2.04878 -0.00007 0.00018 -0.00021 -0.00003 2.04875 R47 2.65181 -0.00005 -0.00003 -0.00015 -0.00018 2.65163 R48 2.04985 -0.00000 0.00001 -0.00002 -0.00001 2.04984 R49 2.64961 0.00002 0.00009 0.00005 0.00013 2.64974 R50 2.05016 -0.00001 0.00005 -0.00002 0.00004 2.05020 R51 2.69959 0.00001 -0.00001 0.00004 0.00002 2.69962 A1 1.56356 -0.00011 -0.00009 -0.00095 -0.00103 1.56253 A2 1.86778 0.00040 -0.00206 0.00184 -0.00022 1.86756 A3 2.09761 0.00050 -0.00080 0.00126 0.00046 2.09807 A4 1.91060 -0.00026 0.00060 -0.00052 0.00008 1.91068 A5 2.27457 -0.00025 0.00014 -0.00073 -0.00058 2.27398 A6 1.95781 -0.00018 0.00057 -0.00112 -0.00052 1.95729 A7 1.79323 0.00021 -0.00060 0.00055 -0.00005 1.79318 A8 1.79149 0.00010 -0.00024 0.00031 0.00007 1.79157 A9 1.88174 -0.00027 0.00539 -0.00700 -0.00163 1.88011 A10 1.90819 -0.00006 0.00071 -0.00362 -0.00292 1.90526 A11 1.92722 0.00013 -0.00293 0.00368 0.00076 1.92798 A12 1.91649 -0.00032 -0.00078 -0.00126 -0.00206 1.91443 A13 1.90462 0.00009 -0.00247 0.00239 -0.00008 1.90454 A14 1.92509 0.00041 0.00020 0.00554 0.00573 1.93081 A15 1.94329 0.00056 -0.00086 -0.00042 -0.00130 1.94199 A16 1.98650 -0.00120 0.01136 -0.01009 0.00126 1.98776 A17 1.84994 0.00018 -0.00208 0.00427 0.00220 1.85214 A18 1.91638 0.00033 -0.00434 -0.00087 -0.00525 1.91113 A19 1.89610 -0.00019 -0.00226 0.00309 0.00082 1.89692 A20 1.86694 0.00033 -0.00228 0.00506 0.00277 1.86971 A21 1.94652 0.00068 -0.00151 0.00218 0.00066 1.94718 A22 1.89429 -0.00016 0.00173 -0.00047 0.00126 1.89555 A23 1.87813 -0.00042 0.00161 -0.00212 -0.00051 1.87762 A24 1.89456 -0.00014 -0.00140 0.00033 -0.00107 1.89349 A25 1.94257 0.00000 -0.00201 0.00097 -0.00104 1.94153 A26 1.90698 0.00002 0.00176 -0.00098 0.00077 1.90775 A27 2.14926 0.00043 0.00126 0.00169 0.00295 2.15220 A28 2.10570 -0.00044 -0.00035 -0.00152 -0.00187 2.10383 A29 2.02822 0.00000 -0.00091 -0.00018 -0.00109 2.02713 A30 1.92513 -0.00001 -0.00097 0.00012 -0.00085 1.92428 A31 1.93066 0.00006 -0.00072 0.00005 -0.00067 1.92998 A32 1.92121 -0.00009 0.00121 -0.00083 0.00038 1.92159 A33 1.89849 0.00001 -0.00078 0.00034 -0.00044 1.89805 A34 1.89751 -0.00000 0.00150 -0.00020 0.00130 1.89881 A35 1.89008 0.00003 -0.00020 0.00053 0.00033 1.89041 A36 1.98100 0.00021 -0.00005 0.00142 0.00131 1.98231 A37 2.10021 0.00079 -0.00600 0.00437 -0.00173 2.09848 A38 2.20052 -0.00098 0.00525 -0.00439 0.00075 2.20127 A39 2.08341 0.00015 0.00038 0.00056 0.00092 2.08433 A40 2.04108 -0.00012 -0.00080 -0.00053 -0.00134 2.03974 A41 2.15870 -0.00003 0.00043 -0.00003 0.00040 2.15910 A42 2.13506 0.00004 0.00055 0.00023 0.00078 2.13585 A43 2.05630 -0.00010 -0.00027 -0.00045 -0.00072 2.05558 A44 2.09179 0.00006 -0.00029 0.00024 -0.00005 2.09174 A45 1.99951 0.00005 -0.00055 0.00008 -0.00049 1.99902 A46 2.07480 0.00041 -0.00208 0.00195 -0.00013 2.07467 A47 2.20887 -0.00046 0.00264 -0.00203 0.00060 2.20947 A48 2.04882 0.00002 0.00011 0.00012 0.00023 2.04905 A49 2.11036 -0.00002 -0.00005 -0.00011 -0.00016 2.11020 A50 2.12401 -0.00000 -0.00007 -0.00001 -0.00008 2.12393 A51 2.06650 -0.00002 0.00004 -0.00007 -0.00004 2.06646 A52 2.12119 -0.00001 0.00008 -0.00006 0.00002 2.12121 A53 2.09549 0.00003 -0.00011 0.00014 0.00002 2.09552 A54 1.92714 0.00008 -0.00017 0.00012 -0.00004 1.92709 A55 2.14401 -0.00002 0.00008 0.00008 0.00016 2.14417 A56 2.21201 -0.00006 0.00009 -0.00020 -0.00011 2.21190 A57 1.92288 0.00003 0.00014 0.00059 0.00071 1.92358 A58 2.10505 0.00005 -0.00034 0.00013 -0.00021 2.10485 A59 2.25525 -0.00008 0.00021 -0.00071 -0.00050 2.25475 A60 2.06909 0.00000 0.00010 0.00003 0.00013 2.06922 A61 2.08504 0.00001 0.00012 0.00005 0.00016 2.08520 A62 2.12906 -0.00002 -0.00021 -0.00008 -0.00030 2.12876 A63 2.12680 -0.00031 0.00079 -0.00149 -0.00070 2.12610 A64 2.08452 0.00034 -0.00097 0.00161 0.00063 2.08516 A65 2.07186 -0.00003 0.00018 -0.00012 0.00006 2.07192 A66 2.00228 -0.00014 0.00041 -0.00047 -0.00006 2.00221 A67 2.12287 0.00007 -0.00013 0.00024 0.00011 2.12297 A68 2.15803 0.00006 -0.00027 0.00022 -0.00005 2.15799 A69 2.10983 0.00004 -0.00013 0.00020 0.00006 2.10990 A70 2.10193 -0.00002 -0.00023 -0.00011 -0.00033 2.10160 A71 2.07142 -0.00002 0.00036 -0.00009 0.00027 2.07168 A72 2.11078 -0.00002 -0.00011 -0.00009 -0.00020 2.11059 A73 2.07339 0.00006 -0.00039 0.00042 0.00003 2.07342 A74 2.09901 -0.00004 0.00049 -0.00033 0.00016 2.09917 A75 2.09148 -0.00002 0.00007 -0.00009 -0.00003 2.09145 A76 2.09853 0.00000 0.00006 0.00000 0.00006 2.09859 A77 2.09318 0.00001 -0.00013 0.00009 -0.00004 2.09314 A78 2.09045 0.00002 -0.00007 0.00011 0.00004 2.09050 A79 2.09974 -0.00002 0.00009 -0.00007 0.00002 2.09976 A80 2.09299 -0.00001 -0.00002 -0.00004 -0.00006 2.09293 A81 2.09196 0.00000 0.00005 -0.00001 0.00005 2.09201 A82 2.09515 -0.00008 0.00013 -0.00026 -0.00012 2.09503 A83 2.09607 0.00007 -0.00019 0.00026 0.00007 2.09614 A84 3.13837 0.00033 -0.00517 0.01425 0.00908 3.14745 A85 3.14152 0.00005 -0.00081 0.00174 0.00093 3.14245 D1 0.00490 0.00001 0.00280 0.00168 0.00447 0.00937 D2 3.09205 0.00029 -0.01678 0.02776 0.01108 3.10312 D3 -0.00124 0.00001 -0.00316 -0.00318 -0.00633 -0.00757 D4 3.13683 0.00001 -0.00532 -0.00058 -0.00590 3.13093 D5 -2.80027 0.00021 0.00558 0.00445 0.01001 -2.79025 D6 -0.71747 -0.00037 0.00814 -0.00320 0.00495 -0.71252 D7 1.40359 0.00019 0.00698 0.00368 0.01066 1.41425 D8 3.11375 -0.00005 -0.00050 -0.00182 -0.00232 3.11143 D9 -0.00036 -0.00006 0.00112 -0.00207 -0.00095 -0.00131 D10 -0.98289 0.00000 0.00040 0.00125 0.00165 -0.98124 D11 1.10338 0.00014 -0.00113 0.00268 0.00155 1.10493 D12 -3.11808 -0.00015 0.00276 0.00010 0.00286 -3.11522 D13 2.12472 0.00002 -0.00161 0.00158 -0.00003 2.12469 D14 -2.07220 0.00016 -0.00314 0.00301 -0.00013 -2.07233 D15 -0.01047 -0.00013 0.00076 0.00042 0.00119 -0.00928 D16 -0.00459 0.00005 -0.00093 0.00163 0.00070 -0.00389 D17 -3.13915 0.00004 -0.00093 0.00116 0.00023 -3.13892 D18 -3.11503 0.00002 0.00092 0.00131 0.00223 -3.11279 D19 0.03360 0.00001 0.00092 0.00084 0.00176 0.03535 D20 -0.00710 -0.00003 -0.00159 0.00036 -0.00123 -0.00833 D21 -3.09055 -0.00039 0.01954 -0.02783 -0.00821 -3.09875 D22 0.00622 0.00003 -0.00095 -0.00295 -0.00389 0.00233 D23 -3.13362 -0.00001 0.00349 -0.00205 0.00144 -3.13218 D24 0.00525 0.00006 -0.00099 0.00191 0.00093 0.00618 D25 -3.14037 0.00001 -0.00011 0.00037 0.00026 -3.14011 D26 0.00723 -0.00001 0.00030 -0.00042 -0.00012 0.00711 D27 3.14145 -0.00000 0.00030 0.00008 0.00038 -3.14135 D28 -0.00791 -0.00003 0.00045 -0.00098 -0.00053 -0.00844 D29 3.13780 0.00002 -0.00044 0.00060 0.00016 3.13796 D30 -0.91005 -0.00007 -0.01837 -0.02336 -0.04174 -0.95179 D31 1.26729 -0.00011 -0.01610 -0.03276 -0.04885 1.21844 D32 -2.96893 -0.00025 -0.01397 -0.02937 -0.04333 -3.01226 D33 -2.98755 0.00034 -0.02196 -0.01414 -0.03610 -3.02366 D34 -0.81022 0.00030 -0.01968 -0.02354 -0.04321 -0.85343 D35 1.23675 0.00016 -0.01755 -0.02015 -0.03770 1.19905 D36 1.18361 -0.00002 -0.02014 -0.02167 -0.04182 1.14179 D37 -2.92224 -0.00006 -0.01786 -0.03107 -0.04893 -2.97117 D38 -0.87527 -0.00020 -0.01573 -0.02769 -0.04342 -0.91869 D39 1.14585 0.00049 -0.01467 0.03690 0.02223 1.16807 D40 -0.94026 0.00036 -0.01499 0.03594 0.02095 -0.91932 D41 -3.03965 0.00042 -0.01503 0.03635 0.02132 -3.01833 D42 -3.07616 -0.00007 -0.00817 0.02548 0.01731 -3.05884 D43 1.12092 -0.00020 -0.00849 0.02453 0.01604 1.13695 D44 -0.97847 -0.00013 -0.00852 0.02493 0.01641 -0.96206 D45 -0.97651 0.00010 -0.01162 0.03115 0.01952 -0.95698 D46 -3.06262 -0.00004 -0.01195 0.03019 0.01825 -3.04437 D47 1.12118 0.00003 -0.01198 0.03060 0.01862 1.13980 D48 -3.07198 -0.00056 0.03603 -0.08128 -0.04525 -3.11724 D49 0.07193 -0.00042 0.03314 -0.07334 -0.04020 0.03172 D50 1.14582 -0.00036 0.03270 -0.07637 -0.04367 1.10215 D51 -1.99346 -0.00022 0.02981 -0.06842 -0.03862 -2.03207 D52 -0.96095 -0.00027 0.03513 -0.07978 -0.04465 -1.00560 D53 2.18295 -0.00014 0.03224 -0.07184 -0.03959 2.14336 D54 1.13344 -0.00041 0.00468 -0.00808 -0.00341 1.13003 D55 -0.96773 -0.00046 0.00676 -0.00862 -0.00187 -0.96960 D56 -3.05588 -0.00048 0.00669 -0.00879 -0.00210 -3.05797 D57 -1.08272 0.00048 -0.00620 0.00607 -0.00012 -1.08285 D58 3.09930 0.00044 -0.00412 0.00554 0.00142 3.10071 D59 1.01115 0.00042 -0.00419 0.00537 0.00119 1.01234 D60 -3.11891 0.00000 0.00029 -0.00127 -0.00098 -3.11990 D61 1.06310 -0.00004 0.00237 -0.00181 0.00056 1.06366 D62 -1.02504 -0.00006 0.00231 -0.00198 0.00033 -1.02471 D63 2.08289 -0.00052 -0.09948 -0.03685 -0.13633 1.94656 D64 -1.12049 -0.00015 -0.12181 -0.00701 -0.12882 -1.24931 D65 -2.00863 -0.00042 -0.09553 -0.04576 -0.14128 -2.14991 D66 1.07118 -0.00005 -0.11786 -0.01592 -0.13378 0.93740 D67 0.04580 -0.00028 -0.10187 -0.03969 -0.14155 -0.09576 D68 3.12560 0.00009 -0.12420 -0.00985 -0.13405 2.99155 D69 -0.00154 -0.00019 0.00040 -0.00499 -0.00459 -0.00613 D70 3.13991 0.00006 -0.00155 0.00368 0.00214 -3.14113 D71 3.13783 -0.00032 0.00318 -0.01261 -0.00944 3.12839 D72 -0.00390 -0.00007 0.00122 -0.00393 -0.00271 -0.00661 D73 -3.14058 -0.00004 0.00128 -0.00315 -0.00186 3.14074 D74 0.00985 -0.00013 0.00222 -0.00639 -0.00417 0.00568 D75 0.00317 0.00008 -0.00142 0.00426 0.00283 0.00601 D76 -3.12958 -0.00000 -0.00048 0.00102 0.00053 -3.12905 D77 -3.14009 0.00026 -0.00232 0.00961 0.00729 -3.13280 D78 0.00203 0.00021 -0.00167 0.00745 0.00578 0.00781 D79 0.00164 0.00001 -0.00041 0.00113 0.00071 0.00235 D80 -3.13943 -0.00004 0.00024 -0.00103 -0.00079 -3.14022 D81 -0.00029 -0.00004 0.00082 -0.00183 -0.00101 -0.00130 D82 -3.14053 -0.00004 0.00071 -0.00185 -0.00114 3.14152 D83 3.13229 0.00005 -0.00013 0.00147 0.00134 3.13363 D84 -0.00795 0.00005 -0.00024 0.00145 0.00121 -0.00674 D85 -0.00242 -0.00003 0.00303 0.00414 0.00716 0.00475 D86 -3.14010 -0.00002 0.00544 0.00125 0.00669 -3.13341 D87 3.13727 0.00002 -0.00180 0.00316 0.00135 3.13862 D88 -0.00042 0.00002 0.00060 0.00027 0.00088 0.00046 D89 -3.10608 0.00007 0.01001 0.00346 0.01347 -3.09262 D90 0.03494 0.00008 0.00941 0.00413 0.01354 0.04848 D91 0.03750 0.00002 0.01503 0.00448 0.01950 0.05700 D92 -3.10466 0.00003 0.01443 0.00515 0.01958 -3.08509 D93 -3.14129 -0.00001 0.00015 -0.00033 -0.00019 -3.14148 D94 0.00154 0.00004 -0.00027 0.00159 0.00132 0.00286 D95 -0.00023 0.00005 -0.00051 0.00184 0.00133 0.00110 D96 -3.14058 0.00009 -0.00092 0.00376 0.00284 -3.13774 D97 3.14066 0.00002 -0.00035 0.00070 0.00034 3.14100 D98 -0.00219 -0.00003 0.00007 -0.00124 -0.00118 -0.00336 D99 -0.00227 0.00002 -0.00024 0.00072 0.00048 -0.00180 D100 3.13807 -0.00002 0.00018 -0.00122 -0.00104 3.13702 D101 3.14123 0.00002 -0.00085 0.00094 0.00009 3.14132 D102 0.00262 0.00001 0.00033 0.00053 0.00086 0.00349 D103 0.00020 0.00001 -0.00025 0.00028 0.00002 0.00022 D104 -3.13840 0.00000 0.00092 -0.00014 0.00079 -3.13762 D105 -3.14136 -0.00001 0.00048 -0.00048 0.00000 -3.14136 D106 0.00238 -0.00002 0.00131 -0.00111 0.00020 0.00258 D107 -0.00032 0.00000 -0.00010 0.00017 0.00007 -0.00024 D108 -3.13977 -0.00001 0.00074 -0.00046 0.00027 -3.13949 D109 -0.00022 -0.00001 0.00016 -0.00048 -0.00032 -0.00054 D110 -3.14081 -0.00001 0.00033 -0.00025 0.00008 -3.14073 D111 3.13843 -0.00000 -0.00100 -0.00007 -0.00108 3.13736 D112 -0.00215 0.00000 -0.00083 0.00015 -0.00067 -0.00283 D113 0.00046 -0.00001 0.00054 -0.00040 0.00014 0.00059 D114 -3.14110 -0.00000 0.00016 -0.00014 0.00002 -3.14108 D115 3.13987 0.00000 -0.00031 0.00024 -0.00007 3.13981 D116 -0.00168 0.00001 -0.00068 0.00050 -0.00018 -0.00186 D117 0.00035 0.00000 0.00029 0.00024 0.00053 0.00088 D118 -3.14032 0.00000 0.00106 0.00020 0.00126 -3.13906 D119 3.14094 -0.00000 0.00012 0.00001 0.00013 3.14107 D120 0.00027 -0.00000 0.00089 -0.00003 0.00086 0.00113 D121 -0.00047 0.00001 -0.00063 0.00020 -0.00044 -0.00091 D122 3.14021 0.00001 -0.00141 0.00024 -0.00117 3.13904 D123 3.14108 -0.00000 -0.00026 -0.00006 -0.00032 3.14076 D124 -0.00143 -0.00000 -0.00103 -0.00003 -0.00105 -0.00248 Item Value Threshold Converged? Maximum Force 0.001196 0.000002 NO RMS Force 0.000218 0.000001 NO Maximum Displacement 0.635263 0.000006 NO RMS Displacement 0.159317 0.000004 NO Predicted change in Energy=-1.843809D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.780444 -1.562571 2.571659 2 9 0 -3.582432 -1.320797 1.637335 3 9 0 -6.911078 -1.365038 -1.648862 4 8 0 -0.931990 0.542721 -1.161095 5 7 0 -2.399238 2.063982 0.880842 6 7 0 1.569157 -0.694737 0.293781 7 7 0 -2.135836 2.851819 -0.185144 8 7 0 -3.910899 3.646444 0.955454 9 7 0 8.577289 1.714016 -1.428302 10 6 0 -1.605252 -0.073216 -0.091363 11 6 0 -0.836894 -1.381563 0.262241 12 6 0 -1.600761 0.879448 1.127468 13 6 0 -3.045987 -0.428693 -0.495954 14 6 0 -0.674324 -2.280793 -0.968470 15 6 0 0.509848 -1.146183 0.894383 16 6 0 -3.961697 -1.025410 0.373367 17 6 0 -3.504893 -0.168306 -1.789706 18 6 0 2.659399 -0.642164 1.133648 19 6 0 -5.260733 -1.349482 0.017584 20 6 0 -4.800050 -0.475014 -2.196926 21 6 0 -3.458909 2.549871 1.545217 22 6 0 2.413768 -1.072738 2.414987 23 6 0 -5.658142 -1.061109 -1.279648 24 6 0 3.937432 -0.140557 0.607363 25 6 0 -3.072595 3.783221 -0.098418 26 6 0 5.101325 -0.114486 1.391314 27 6 0 4.004243 0.326372 -0.714536 28 6 0 6.295272 0.361899 0.875814 29 6 0 5.193092 0.805402 -1.241479 30 6 0 6.348643 0.825499 -0.447495 31 6 0 7.578578 1.314930 -0.984660 32 1 0 -1.452154 -1.905209 1.000203 33 1 0 -0.571186 1.187559 1.322473 34 1 0 -2.003897 0.389393 2.012931 35 1 0 -0.044888 -1.790959 -1.713930 36 1 0 -1.647492 -2.497195 -1.417634 37 1 0 -0.209567 -3.228178 -0.682778 38 1 0 -1.201531 1.481928 -1.165533 39 1 0 -2.811890 0.283738 -2.490128 40 1 0 -5.934168 -1.810922 0.729931 41 1 0 -5.141934 -0.266907 -3.204499 42 1 0 -3.854731 2.085711 2.437818 43 1 0 3.087239 -1.125395 3.258610 44 1 0 -3.143519 4.585424 -0.820285 45 1 0 5.081845 -0.472099 2.415303 46 1 0 3.105569 0.308705 -1.320717 47 1 0 7.188688 0.376519 1.490823 48 1 0 5.233206 1.164364 -2.264505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.468345 0.000000 3 F 8.775610 4.677706 0.000000 4 O 4.614990 4.281209 6.294994 0.000000 5 N 5.110884 3.664555 6.205987 2.938802 0.000000 6 N 2.562017 5.360594 8.725684 3.147015 4.868607 7 N 5.965861 4.777531 6.536611 2.780946 1.351441 8 N 7.194071 5.024574 6.395192 4.794453 2.189719 9 N 9.355560 12.902211 15.792996 9.584869 11.222245 10 C 3.873165 2.907593 5.678591 1.406054 2.478550 11 C 2.825236 3.071247 6.367754 2.395369 3.833453 12 C 3.703956 3.004674 6.398842 2.407936 1.449659 13 C 5.033638 2.373720 4.140636 2.419719 2.920151 14 C 3.894189 4.021058 6.340240 2.841782 5.027162 15 C 1.749244 4.162838 7.847683 3.025935 4.332219 16 C 5.254421 1.352298 3.592159 3.740686 3.499021 17 C 6.271332 3.616471 3.613046 2.742361 3.652041 18 C 2.538798 6.298786 9.992945 4.423559 5.742556 19 C 6.562357 2.332619 2.345405 4.869058 4.537080 20 C 7.420518 4.110900 2.355622 4.131660 4.656506 21 C 5.994821 3.873734 6.119323 4.211662 1.341784 22 C 1.712375 6.051503 10.176102 5.156759 5.946229 23 C 7.519270 3.589541 1.341096 4.992278 5.005434 24 C 3.980848 7.681287 11.148097 5.225474 6.714773 25 C 7.110043 5.415143 6.606239 4.026452 2.090010 26 C 4.707459 8.770596 12.454091 6.583889 7.827181 27 C 4.975948 8.111849 11.085037 4.961110 6.824155 28 C 6.082170 10.048901 13.555957 7.510992 8.859549 29 C 6.294345 9.477242 12.303971 6.131239 7.983217 30 C 6.769270 10.372048 13.493033 7.320984 8.934414 31 C 8.194024 11.763931 14.750373 8.547350 10.178310 32 H 2.751613 2.299034 6.091730 3.306681 4.082364 33 H 3.309167 3.931742 7.452436 2.591159 2.074832 34 H 3.445997 2.357455 6.369237 3.353645 2.059653 35 H 4.370310 4.895534 6.879695 2.557076 5.209259 36 H 4.762652 3.802728 5.388931 3.133503 5.162601 37 H 3.787575 4.516331 7.022454 3.869155 5.936878 38 H 5.211890 4.623854 6.398261 0.977130 2.441503 39 H 6.475756 4.494911 4.497725 2.316771 3.834448 40 H 6.967042 2.567931 2.609946 5.842722 5.247227 41 H 8.373608 5.194813 2.599186 4.749171 5.444762 42 H 5.900231 3.509874 6.160347 4.886247 2.131456 43 H 2.446288 6.866675 11.140334 6.202467 6.776971 44 H 8.043669 6.412175 7.091476 4.620656 3.131366 45 H 4.440228 8.740436 12.694289 7.070127 8.046918 46 H 4.904943 7.492310 10.160822 4.047483 6.183103 47 H 6.781877 10.905016 14.549709 8.544337 9.754380 48 H 7.117004 9.955695 12.420166 6.293933 8.304019 6 7 8 9 10 6 N 0.000000 7 N 5.151156 0.000000 8 N 7.022441 2.254604 0.000000 9 N 7.607994 10.844864 12.859681 0.000000 10 C 3.257529 2.974247 4.499745 10.424286 0.000000 11 C 2.502360 4.450722 5.933878 10.053228 1.557941 12 C 3.636135 2.428889 3.608683 10.527163 1.546976 13 C 4.689778 3.418587 4.411508 11.855843 1.538108 14 C 3.023584 5.393823 7.022040 10.087729 2.551341 15 C 1.298716 4.914167 6.520430 8.869003 2.568384 16 C 5.541302 4.321875 4.708251 12.960580 2.583695 17 C 5.510357 3.683760 4.717315 12.233269 2.549912 18 C 1.377232 6.077945 7.848104 6.865610 4.473433 19 C 6.866759 5.239943 5.259366 14.246629 3.873405 20 C 6.842419 4.713079 5.264456 13.577033 3.847281 21 C 6.113511 2.199055 1.324609 12.426203 3.604860 22 C 2.314253 6.546887 8.025106 7.779837 4.840801 23 C 7.405658 5.377322 5.496326 14.504169 4.337497 24 C 2.452381 6.816668 8.721172 5.395521 5.586958 25 C 6.461563 1.323838 1.353553 11.906720 4.126167 26 C 3.743992 7.978765 9.775211 4.834871 6.868639 27 C 2.826483 6.660233 8.744210 4.831953 5.658131 28 C 4.877643 8.854881 10.721963 3.513513 7.971388 29 C 4.211929 7.682243 9.786761 3.509027 6.950699 30 C 5.069921 8.727038 10.732390 2.591969 8.012426 31 C 6.464233 9.867679 11.883100 1.163405 9.331005 32 H 3.330555 4.949928 6.071926 10.935546 2.138025 33 H 3.030234 2.736932 4.163472 9.567576 2.158188 34 H 4.110661 3.303405 3.919604 11.205276 2.191113 35 H 2.799598 5.316450 7.185890 9.311733 2.831626 36 H 4.065050 5.510849 6.964112 11.058054 2.763414 37 H 3.245898 6.397227 7.977725 10.108904 3.500214 38 H 3.813683 1.926315 4.065020 9.785103 1.932693 39 H 5.282153 3.516397 4.938386 11.527643 2.708776 40 H 7.598421 6.083243 5.824717 15.088590 4.736419 41 H 7.580221 5.280112 5.842514 13.974835 4.715639 42 H 6.461142 3.228227 2.153241 13.024598 4.014707 43 H 3.358608 7.413378 8.777751 7.756936 5.860790 44 H 7.164535 2.103381 2.150303 12.082715 4.959891 45 H 4.109671 8.360961 9.998150 5.636536 7.152604 46 H 2.444189 5.935426 8.096436 5.650327 4.883544 47 H 5.844623 9.791972 11.583603 3.498343 8.946449 48 H 4.840076 7.840538 10.007173 3.490593 7.281391 11 12 13 14 15 11 C 0.000000 12 C 2.538559 0.000000 13 C 2.522481 2.536811 0.000000 14 C 1.532871 3.903635 3.046036 0.000000 15 C 1.506227 2.934651 3.884815 2.481899 0.000000 16 C 3.146996 3.125887 1.396537 3.766077 4.503416 17 C 3.577806 3.637775 1.397208 3.626176 4.927344 18 C 3.678332 4.523749 5.937391 4.268222 2.220778 19 C 4.430715 4.426665 2.452890 4.782760 5.840351 20 C 4.751414 4.808493 2.443805 4.668143 6.180750 21 C 4.896647 2.533286 3.634381 6.116195 5.462181 22 C 3.911073 4.645985 6.220715 4.737456 2.437733 23 C 5.071937 5.101207 2.799550 5.140322 6.540470 24 C 4.945038 5.655307 7.075908 5.322796 3.583574 25 C 5.639452 3.478647 4.230717 6.578827 6.174024 26 C 6.175981 6.780522 8.368943 6.604513 4.732125 27 C 5.225681 5.925786 7.093916 5.361975 4.119203 28 C 7.367762 7.916977 9.474487 7.678572 5.978778 29 C 6.588226 7.195403 8.364282 6.635186 5.504850 30 C 7.550285 8.104101 9.478103 7.696917 6.307115 31 C 8.924461 9.429262 10.777775 9.002215 7.717177 32 H 1.094229 2.791522 2.637971 2.149827 2.106364 33 H 2.791967 1.092238 3.470387 4.157947 2.607345 34 H 2.750109 1.089366 2.837203 4.217394 3.150882 35 H 2.167979 4.198257 3.513664 1.091713 2.743495 36 H 2.173404 4.228646 2.661575 1.093451 3.438717 37 H 2.167161 4.699468 3.989649 1.093233 2.709188 38 H 3.220415 2.404208 2.738763 3.804582 3.752204 39 H 3.774834 3.861179 2.130514 3.668985 4.953133 40 H 5.136661 5.116107 3.428548 5.547190 6.480298 41 H 5.638626 5.711389 3.428612 5.386567 7.036803 42 H 5.085515 2.872711 3.947570 6.386246 5.645961 43 H 4.943953 5.526165 7.224860 5.775162 3.497563 44 H 6.488244 4.461849 5.025542 7.298206 7.009885 45 H 6.363511 6.938474 8.633595 6.917714 4.865259 46 H 4.572283 5.335625 6.250250 4.595341 3.709600 47 H 8.307240 8.811321 10.456779 8.656580 6.876138 48 H 7.050695 7.634773 8.614560 6.960440 6.134111 16 17 18 19 20 16 C 0.000000 17 C 2.371114 0.000000 18 C 6.675614 6.838790 0.000000 19 C 1.385315 2.782885 8.029595 0.000000 20 C 2.759017 1.391879 8.170927 2.425072 0.000000 21 C 3.795874 4.302593 6.913188 4.559077 4.995219 22 C 6.694550 7.316282 1.373884 8.045004 8.582900 23 C 2.368894 2.386156 8.670698 1.387049 1.386084 24 C 7.951978 7.818882 1.470358 9.295998 9.182564 25 C 4.912842 4.319942 7.345596 5.580864 5.051772 26 C 9.165390 9.175444 2.511541 10.525426 10.537678 27 C 8.152732 7.601830 2.482429 9.443741 8.964109 28 C 10.362552 10.170022 3.780766 11.713523 11.543323 29 C 9.474690 8.769470 3.762483 10.747614 10.120041 30 C 10.507274 9.994066 4.273707 11.820510 11.359806 31 C 11.853243 11.211218 5.702260 13.151102 12.565982 32 H 2.732174 3.874811 4.303250 3.972360 4.845151 33 H 4.158557 4.486721 3.717556 5.489186 5.747487 34 H 2.919387 4.126023 4.856293 4.196674 5.127237 35 H 4.503806 3.822353 4.091651 5.513446 4.957475 36 H 3.275573 3.002016 5.338492 4.053715 3.825589 37 H 4.477288 4.631121 4.268236 5.434545 5.562831 38 H 4.034039 2.901437 4.970391 5.088591 4.224065 39 H 3.351944 1.084061 6.627523 3.866893 2.148128 40 H 2.152861 3.866282 8.682073 1.083458 3.411358 41 H 3.843099 2.165933 8.934268 3.401161 1.084157 42 H 3.735301 4.803638 7.181647 4.431131 5.378828 43 H 7.617225 8.358093 2.220815 8.957851 9.612241 44 H 5.794452 4.865009 8.051049 6.356707 5.499751 45 H 9.287697 9.565901 2.745870 10.653064 10.905251 46 H 7.388912 6.644223 2.669668 8.633402 7.992544 47 H 11.293591 11.198722 4.656151 12.654548 12.571970 48 H 9.813242 8.851882 4.629846 11.029511 10.166531 21 22 23 24 25 21 C 0.000000 22 C 6.954720 0.000000 23 C 5.084847 8.877285 0.000000 24 C 7.926148 2.541263 9.822590 0.000000 25 C 2.090916 7.745819 5.616752 8.064405 0.000000 26 C 8.966609 3.031356 11.126377 1.403533 9.177384 27 C 8.108579 3.779025 9.777839 1.403533 7.900066 28 C 10.018950 4.415123 12.229271 2.425682 10.020554 29 C 9.255591 4.962036 11.010659 2.426878 8.859773 30 C 10.155414 5.223060 12.182556 2.803557 9.880774 31 C 11.390850 6.628259 13.451518 4.232130 10.969292 32 H 4.916486 4.199997 4.858041 5.684713 6.015898 33 H 3.200695 3.900318 6.140413 4.754252 3.874717 34 H 2.646409 4.670679 5.128211 6.128284 4.137388 35 H 6.412518 4.858887 5.677139 4.896030 6.545867 36 H 6.126384 5.762976 4.262241 6.391067 6.573802 37 H 6.993427 4.596080 5.894015 5.328740 7.595928 38 H 3.685705 5.693577 5.132391 5.673144 3.152073 39 H 4.673115 7.294359 3.372689 7.438268 4.246720 40 H 5.080169 8.548238 2.162595 10.012674 6.337918 41 H 5.772920 9.450747 2.145292 9.847901 5.507581 42 H 1.081136 7.019288 5.193681 8.308107 3.150519 43 H 7.700346 1.080757 9.853000 2.953277 8.561991 44 H 3.136646 8.565349 6.198200 8.632087 1.081504 45 H 9.101309 2.734850 11.373079 2.165236 9.535273 46 H 7.505249 4.042580 8.870214 2.147400 7.192773 47 H 10.867278 5.074868 13.220564 3.408597 10.928185 48 H 9.590958 5.903516 11.159935 3.410202 8.974223 26 27 28 29 30 26 C 0.000000 27 C 2.415067 0.000000 28 C 1.384988 2.789138 0.000000 29 C 2.790379 1.385822 2.427844 0.000000 30 C 2.412591 2.411774 1.403183 1.402182 0.000000 31 C 3.718234 3.718345 2.452857 2.452778 1.428575 32 H 6.804980 6.139426 8.073280 7.518766 8.390771 33 H 5.820433 5.081889 6.930329 6.320348 7.151777 34 H 7.150139 6.598545 8.376753 7.909545 8.718304 35 H 6.239921 4.677321 7.179081 5.865214 7.023315 36 H 7.688565 6.356806 8.747675 7.598142 8.713188 37 H 6.496346 5.512896 7.591494 6.765400 7.713481 38 H 6.986558 5.351522 7.850071 6.430759 7.612596 39 H 8.822876 7.043735 9.709586 8.118558 9.401129 40 H 11.184697 10.267742 12.421821 11.599463 12.617627 41 H 11.228049 9.497602 12.159524 10.574311 11.867089 42 H 9.281539 8.648472 10.413162 9.850864 10.678109 43 H 2.926649 4.328327 4.263946 5.330422 5.308292 44 H 9.744627 8.321129 10.478820 9.163244 10.216513 45 H 1.084814 3.405096 2.130255 3.875106 3.388828 46 H 3.393707 1.084150 3.873214 2.147263 3.398106 47 H 2.146642 3.873863 1.084731 3.410545 2.159707 48 H 3.875288 2.148252 3.410797 1.084917 2.158831 31 32 33 34 35 31 C 0.000000 32 H 9.790970 0.000000 33 H 8.470994 3.231900 0.000000 34 H 10.082956 2.568119 1.779456 0.000000 35 H 8.264116 3.059407 4.285826 4.741429 0.000000 36 H 9.992003 2.496906 4.716358 4.497576 1.776204 37 H 9.021428 2.475216 4.863182 4.855233 1.776511 38 H 8.783560 4.028140 2.583439 3.455439 3.514307 39 H 10.549484 4.338523 4.513710 4.576195 3.544453 40 H 13.975160 4.491146 6.172810 4.683429 6.376244 41 H 13.009278 5.829067 6.595505 6.123690 5.524890 42 H 11.959432 4.875095 3.582225 2.546293 6.839627 43 H 6.643241 5.129776 4.741567 5.455819 5.914334 44 H 11.210999 6.950050 4.770093 5.189656 7.145515 45 H 4.581146 6.837357 5.992120 7.149252 6.713669 46 H 4.597090 5.573232 4.612740 6.101341 3.806387 47 H 2.675938 8.950483 7.803959 9.207409 8.203232 48 H 2.676087 8.048269 6.823336 8.442316 6.074154 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 4.011963 4.837576 0.000000 39 H 3.199945 4.729921 2.404884 0.000000 40 H 4.843408 6.064274 6.069061 4.950253 0.000000 41 H 4.514221 6.281437 4.768918 2.498528 4.300157 42 H 6.382745 7.159801 4.515325 5.349699 4.735471 43 H 6.794613 5.552041 6.690644 8.356636 9.394144 44 H 7.263498 8.347416 3.677254 4.626322 7.148716 45 H 8.004774 6.722583 7.491423 9.324462 11.224325 46 H 5.520331 4.889441 4.466726 6.031953 9.508671 47 H 9.736294 8.511907 8.869832 10.764206 13.325660 48 H 7.840166 7.170779 6.535628 8.096294 11.938561 41 42 43 44 45 41 H 0.000000 42 H 6.247194 0.000000 43 H 10.498955 7.692583 0.000000 44 H 5.763962 4.167688 9.384730 0.000000 45 H 11.668331 9.295444 2.261949 10.183524 0.000000 46 H 8.479461 8.107411 4.798668 7.588930 4.298043 47 H 13.210007 11.214956 4.711974 11.393445 2.452265 48 H 10.515496 10.273817 6.352399 9.162911 4.959993 46 47 48 46 H 0.000000 47 H 4.957945 0.000000 48 H 2.479865 4.306633 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2728431 0.0617721 0.0591588 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3086.0912677581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.80D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.002389 -0.006124 -0.006051 Rot= 0.999991 0.004292 0.000242 0.000661 Ang= 0.50 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2775. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3084 380. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3050. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2093 127. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20925635 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000772489 0.000576035 0.000339595 2 9 0.000177129 0.000767512 0.000111262 3 9 0.000055260 0.000027985 0.000019423 4 8 0.000648148 0.000049902 0.000442303 5 7 0.000350745 0.000075662 0.000158152 6 7 -0.000897590 -0.000156777 -0.000629737 7 7 0.000093059 -0.000130178 0.000066638 8 7 0.000071761 -0.000224205 0.000007817 9 7 0.000091182 -0.000007419 0.000220496 10 6 -0.001085237 0.000250620 -0.000195911 11 6 0.001142226 -0.002342473 -0.001704119 12 6 -0.001243937 -0.000658112 -0.000981745 13 6 0.000033506 0.000435501 0.000659688 14 6 -0.000591336 0.000443157 -0.000340850 15 6 -0.000927796 0.000062408 0.000734128 16 6 0.000597893 -0.000091264 0.000171570 17 6 0.000026242 0.000405343 0.000041366 18 6 -0.000444336 0.000870451 0.000152563 19 6 -0.000072262 0.000030117 -0.000138831 20 6 0.000130476 0.000073196 -0.000011970 21 6 -0.000226854 0.000119412 0.000052674 22 6 0.000434539 -0.000161535 0.000303873 23 6 -0.000083230 -0.000065953 0.000068756 24 6 0.000013801 -0.000135612 -0.000022143 25 6 0.000160393 0.000053436 -0.000081597 26 6 -0.000013837 -0.000054275 0.000061181 27 6 -0.000014003 0.000023248 0.000233811 28 6 0.000005128 0.000057189 0.000033158 29 6 0.000031040 -0.000028400 -0.000068357 30 6 0.000079338 -0.000074591 0.000195993 31 6 -0.000197317 0.000099902 -0.000434607 32 1 0.000116292 -0.000026098 -0.000100643 33 1 0.000462497 0.000258226 0.000374197 34 1 -0.000171080 0.000028555 0.000545907 35 1 -0.000073246 -0.000344427 0.000235851 36 1 0.000374464 -0.000088631 0.000102799 37 1 0.000144155 0.000246129 -0.000066241 38 1 -0.000246510 0.000025795 -0.000387398 39 1 -0.000032819 -0.000120851 -0.000089686 40 1 0.000045930 -0.000000350 0.000010482 41 1 0.000039307 0.000012682 -0.000008016 42 1 -0.000005033 -0.000032078 -0.000010861 43 1 0.000082417 -0.000111301 -0.000157521 44 1 0.000024512 -0.000001262 0.000015129 45 1 0.000009455 -0.000070746 0.000058123 46 1 0.000121322 -0.000029965 -0.000022852 47 1 0.000001287 -0.000033949 0.000007192 48 1 -0.000009568 -0.000002010 0.000028957 ------------------------------------------------------------------- Cartesian Forces: Max 0.002342473 RMS 0.000411111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002308622 RMS 0.000397004 Search for a local minimum. Step number 4 out of a maximum of 288 All quantities 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 DE= -2.73D-05 DEPred=-1.84D-04 R= 1.48D-01 Trust test= 1.48D-01 RLast= 3.79D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 Eigenvalues --- 0.00123 0.00247 0.00353 0.00467 0.00745 Eigenvalues --- 0.01043 0.01152 0.01348 0.01422 0.01631 Eigenvalues --- 0.01666 0.01711 0.01773 0.01811 0.01830 Eigenvalues --- 0.02038 0.02049 0.02058 0.02119 0.02126 Eigenvalues --- 0.02151 0.02165 0.02166 0.02172 0.02178 Eigenvalues --- 0.02200 0.02205 0.02220 0.02231 0.02263 Eigenvalues --- 0.02264 0.02272 0.02278 0.02381 0.02476 Eigenvalues --- 0.02527 0.02551 0.02650 0.03828 0.04375 Eigenvalues --- 0.04876 0.05252 0.05439 0.05624 0.05677 Eigenvalues --- 0.05983 0.06607 0.07123 0.09417 0.12761 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16013 0.16057 0.16956 Eigenvalues --- 0.17498 0.18406 0.20032 0.22000 0.22406 Eigenvalues --- 0.22639 0.22966 0.23143 0.23506 0.23814 Eigenvalues --- 0.24000 0.24188 0.24680 0.24984 0.24994 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25155 Eigenvalues --- 0.25941 0.26897 0.27424 0.28282 0.29370 Eigenvalues --- 0.29707 0.30858 0.31862 0.33744 0.34406 Eigenvalues --- 0.34456 0.34475 0.34676 0.34996 0.35057 Eigenvalues --- 0.35413 0.35418 0.35429 0.35497 0.35506 Eigenvalues --- 0.35523 0.35582 0.35720 0.35815 0.35860 Eigenvalues --- 0.35925 0.38371 0.41195 0.41415 0.42219 Eigenvalues --- 0.42783 0.43183 0.44692 0.45092 0.45144 Eigenvalues --- 0.46523 0.46564 0.47184 0.47329 0.47530 Eigenvalues --- 0.47725 0.48002 0.48129 0.48791 0.51661 Eigenvalues --- 0.52070 0.54573 0.54958 0.56973 0.58084 Eigenvalues --- 0.60637 0.64613 1.25593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.06668690D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.67970 0.98804 -0.32240 -0.34533 Iteration 1 RMS(Cart)= 0.03536597 RMS(Int)= 0.00017674 Iteration 2 RMS(Cart)= 0.00043057 RMS(Int)= 0.00001117 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30559 0.00055 -0.00026 0.00090 0.00066 3.30625 R2 3.23592 -0.00021 0.00015 -0.00039 -0.00025 3.23567 R3 2.55547 -0.00001 -0.00004 0.00010 0.00006 2.55553 R4 2.53430 -0.00006 0.00002 -0.00007 -0.00005 2.53425 R5 2.65706 0.00018 0.00015 -0.00012 0.00002 2.65708 R6 1.84651 0.00009 -0.00033 0.00055 0.00022 1.84672 R7 2.55385 -0.00012 -0.00011 0.00009 -0.00002 2.55383 R8 2.73946 -0.00040 -0.00010 -0.00037 -0.00048 2.73898 R9 2.53560 0.00006 -0.00007 0.00011 0.00004 2.53564 R10 2.45422 -0.00021 0.00008 -0.00033 -0.00024 2.45398 R11 2.60259 0.00051 -0.00017 0.00061 0.00044 2.60303 R12 2.50169 -0.00013 0.00004 -0.00012 -0.00009 2.50161 R13 2.50315 -0.00011 0.00001 -0.00007 -0.00006 2.50309 R14 2.55785 0.00010 0.00008 -0.00003 0.00005 2.55790 R15 2.19852 -0.00001 0.00000 -0.00001 -0.00001 2.19851 R16 2.94408 0.00101 -0.00018 0.00099 0.00082 2.94490 R17 2.92336 -0.00021 -0.00046 0.00029 -0.00017 2.92319 R18 2.90660 -0.00142 0.00041 -0.00186 -0.00145 2.90515 R19 2.89671 -0.00011 0.00056 -0.00091 -0.00034 2.89636 R20 2.84636 -0.00020 0.00064 -0.00139 -0.00075 2.84561 R21 2.06779 -0.00012 -0.00031 0.00032 0.00002 2.06781 R22 2.06403 0.00058 -0.00059 0.00149 0.00090 2.06493 R23 2.05860 0.00049 0.00024 0.00007 0.00031 2.05891 R24 2.63907 -0.00082 0.00010 -0.00074 -0.00064 2.63843 R25 2.64034 -0.00009 0.00004 -0.00011 -0.00007 2.64027 R26 2.06304 -0.00036 0.00029 -0.00078 -0.00049 2.06255 R27 2.06632 -0.00036 0.00022 -0.00066 -0.00044 2.06589 R28 2.06591 -0.00017 0.00013 -0.00040 -0.00027 2.06564 R29 2.61787 0.00001 -0.00002 0.00002 -0.00001 2.61786 R30 2.63027 -0.00012 0.00005 -0.00016 -0.00011 2.63016 R31 2.04858 -0.00001 -0.00003 0.00002 -0.00001 2.04857 R32 2.59626 -0.00016 -0.00007 0.00007 -0.00001 2.59625 R33 2.77857 -0.00009 -0.00010 0.00012 0.00001 2.77859 R34 2.62114 0.00009 -0.00000 0.00007 0.00007 2.62121 R35 2.04744 -0.00002 0.00001 -0.00003 -0.00002 2.04741 R36 2.61932 0.00022 -0.00005 0.00023 0.00018 2.61950 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04305 0.00000 0.00004 -0.00006 -0.00002 2.04303 R39 2.04233 -0.00007 0.00004 -0.00012 -0.00007 2.04226 R40 2.65229 0.00008 -0.00004 0.00009 0.00004 2.65234 R41 2.65229 -0.00018 0.00002 -0.00011 -0.00009 2.65220 R42 2.04375 -0.00001 0.00001 -0.00002 -0.00001 2.04373 R43 2.61725 0.00002 0.00001 0.00001 0.00002 2.61727 R44 2.05000 0.00008 -0.00006 0.00019 0.00013 2.05013 R45 2.61882 -0.00001 -0.00001 0.00001 -0.00001 2.61882 R46 2.04875 -0.00009 0.00010 -0.00024 -0.00015 2.04860 R47 2.65163 0.00003 0.00004 -0.00006 -0.00002 2.65161 R48 2.04984 0.00000 0.00001 -0.00001 0.00000 2.04984 R49 2.64974 -0.00002 0.00000 0.00000 0.00000 2.64974 R50 2.05020 -0.00003 0.00002 -0.00005 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D115 3.13981 -0.00000 -0.00011 0.00013 0.00002 3.13983 D116 -0.00186 0.00003 -0.00027 0.00084 0.00057 -0.00129 D117 0.00088 -0.00002 -0.00001 -0.00021 -0.00022 0.00066 D118 -3.13906 -0.00004 0.00015 -0.00077 -0.00063 -3.13969 D119 3.14107 -0.00002 0.00003 -0.00039 -0.00037 3.14070 D120 0.00113 -0.00005 0.00019 -0.00096 -0.00077 0.00035 D121 -0.00091 0.00003 -0.00019 0.00077 0.00058 -0.00033 D122 3.13904 0.00006 -0.00035 0.00133 0.00098 3.14002 D123 3.14076 0.00000 -0.00003 0.00006 0.00003 3.14079 D124 -0.00248 0.00003 -0.00019 0.00062 0.00043 -0.00205 Item Value Threshold Converged? Maximum Force 0.002309 0.000002 NO RMS Force 0.000397 0.000001 NO Maximum Displacement 0.222314 0.000006 NO RMS Displacement 0.035486 0.000004 NO Predicted change in Energy=-1.487978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.766520 -1.565129 2.565284 2 9 0 -3.600080 -1.283489 1.655830 3 9 0 -6.932968 -1.340230 -1.626619 4 8 0 -0.933640 0.519210 -1.162778 5 7 0 -2.360513 2.048378 0.884462 6 7 0 1.558213 -0.715261 0.281285 7 7 0 -2.066709 2.838016 -0.172189 8 7 0 -3.835236 3.665199 0.955050 9 7 0 8.557935 1.757420 -1.402763 10 6 0 -1.608432 -0.100152 -0.095976 11 6 0 -0.841853 -1.413674 0.243946 12 6 0 -1.592794 0.843663 1.129515 13 6 0 -3.053273 -0.442054 -0.494664 14 6 0 -0.671354 -2.296339 -0.997412 15 6 0 0.501532 -1.174054 0.880673 16 6 0 -3.976096 -1.009657 0.386016 17 6 0 -3.510263 -0.194919 -1.791650 18 6 0 2.642520 -0.639259 1.127402 19 6 0 -5.280267 -1.320624 0.037411 20 6 0 -4.810152 -0.489985 -2.192140 21 6 0 -3.415731 2.553939 1.541241 22 6 0 2.395104 -1.059197 2.411915 23 6 0 -5.675139 -1.048723 -1.264184 24 6 0 3.918959 -0.129848 0.604736 25 6 0 -2.982053 3.790661 -0.088272 26 6 0 5.076954 -0.086343 1.396649 27 6 0 3.990676 0.327393 -0.720237 28 6 0 6.269696 0.398435 0.886185 29 6 0 5.178458 0.814285 -1.242351 30 6 0 6.327890 0.852559 -0.440192 31 6 0 7.556375 1.351339 -0.972089 32 1 0 -1.456579 -1.947727 0.974873 33 1 0 -0.557985 1.127623 1.335824 34 1 0 -2.014374 0.357748 2.008852 35 1 0 -0.044157 -1.793517 -1.735698 36 1 0 -1.641845 -2.514911 -1.450738 37 1 0 -0.199541 -3.243174 -0.722193 38 1 0 -1.199460 1.459607 -1.162902 39 1 0 -2.811852 0.235453 -2.500296 40 1 0 -5.959598 -1.758939 0.758690 41 1 0 -5.150484 -0.293494 -3.202566 42 1 0 -3.832397 2.092279 2.425603 43 1 0 3.064885 -1.095098 3.259297 44 1 0 -3.025875 4.600014 -0.804277 45 1 0 5.053698 -0.436610 2.423167 46 1 0 3.096928 0.295783 -1.332959 47 1 0 7.158420 0.426765 1.507481 48 1 0 5.222310 1.165885 -2.267760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.469186 0.000000 3 F 8.769535 4.678229 0.000000 4 O 4.597114 4.278338 6.297984 0.000000 5 N 5.065662 3.637701 6.220573 2.926690 0.000000 6 N 2.562363 5.368449 8.725299 3.133459 4.833005 7 N 5.908353 4.762319 6.576745 2.764412 1.351430 8 N 7.150199 5.003589 6.427696 4.775113 2.189498 9 N 9.353656 12.900367 15.799165 9.575007 11.159237 10 C 3.856015 2.904440 5.677266 1.406066 2.478521 11 C 2.828147 3.101319 6.372290 2.392350 3.834370 12 C 3.664707 2.971697 6.393991 2.407148 1.449407 13 C 5.021494 2.373107 4.140057 2.421415 2.929874 14 C 3.910876 4.079582 6.365363 2.832571 5.027055 15 C 1.749592 4.175652 7.847670 3.017044 4.309917 16 C 5.248825 1.352331 3.592084 3.740687 3.494300 17 C 6.257094 3.616375 3.613015 2.746716 3.676396 18 C 2.538526 6.297962 9.988291 4.401806 5.684431 19 C 6.558472 2.333171 2.345378 4.870176 4.537911 20 C 7.408664 4.111058 2.355647 4.135869 4.680759 21 C 5.958742 3.843562 6.129506 4.196739 1.341803 22 C 1.712243 6.046834 10.168660 5.133258 5.882689 23 C 7.511756 3.589912 1.341070 4.995049 5.019508 24 C 3.980158 7.679299 11.144877 5.205103 6.652420 25 C 7.055327 5.401004 6.655996 4.006613 2.089994 26 C 4.704504 8.763061 12.447915 6.560838 7.754694 27 C 4.977095 8.115431 11.087312 4.947881 6.773069 28 C 6.079466 10.041598 13.551659 7.490052 8.786514 29 C 6.294831 9.479601 12.307568 6.119733 7.929843 30 C 6.768082 10.369214 13.493193 7.305002 8.869782 31 C 8.192736 11.760730 14.751746 8.532828 10.113225 32 H 2.760064 2.345104 6.093246 3.305873 4.098064 33 H 3.242961 3.894895 7.450287 2.598903 2.073795 34 H 3.426433 2.309274 6.347625 3.354593 2.059683 35 H 4.382671 4.940362 6.904570 2.543251 5.195277 36 H 4.778153 3.873222 5.422802 3.128956 5.176219 37 H 3.815314 4.589011 7.055368 3.858569 5.937311 38 H 5.187820 4.607906 6.397439 0.977244 2.426190 39 H 6.458091 4.494649 4.497742 2.323177 3.866134 40 H 6.967209 2.568703 2.610071 5.843137 5.240695 41 H 8.360387 5.194983 2.599329 4.754261 5.474678 42 H 5.877600 3.470206 6.149484 4.873789 2.131544 43 H 2.446439 6.857722 11.130558 6.176482 6.704940 44 H 7.984058 6.402924 7.157382 4.599883 3.131356 45 H 4.435499 8.728911 12.684536 7.044204 7.969524 46 H 4.908166 7.501791 10.166690 4.040341 6.145910 47 H 6.778125 10.894600 14.543454 8.521752 9.676150 48 H 7.118343 9.961353 12.427487 6.287677 8.259207 6 7 8 9 10 6 N 0.000000 7 N 5.096222 0.000000 8 N 6.980809 2.254460 0.000000 9 N 7.612245 10.750119 12.758903 0.000000 10 C 3.247818 2.974670 4.499021 10.416971 0.000000 11 C 2.499899 4.444132 5.938095 10.056019 1.558374 12 C 3.616433 2.428265 3.608330 10.501652 1.546887 13 C 4.684287 3.440372 4.425231 11.852531 1.537341 14 C 3.017589 5.384200 7.025824 10.088462 2.552242 15 C 1.298588 4.878636 6.498574 8.872049 2.561065 16 C 5.543123 4.331505 4.711467 12.959876 2.581734 17 C 5.500660 3.728967 4.748735 12.231282 2.549756 18 C 1.377466 5.996434 7.779421 6.865708 4.456218 19 C 6.869552 5.259770 5.271490 14.249361 3.871656 20 C 6.835544 4.762591 5.302907 13.578649 3.846673 21 C 6.084018 2.199183 1.324577 12.355982 3.604305 22 C 2.314792 6.463253 7.953585 7.775963 4.820537 23 C 7.404124 5.414791 5.525514 14.507724 4.336197 24 C 2.453661 6.726073 8.640177 5.395548 5.571708 25 C 6.407333 1.323793 1.353582 11.791237 4.126175 26 C 3.744477 7.876868 9.679680 4.832536 6.850000 27 C 2.829673 6.579932 8.671358 4.834323 5.650000 28 C 4.878964 8.750277 10.620082 3.510294 7.954754 29 C 4.215110 7.598235 9.705821 3.512279 6.943503 30 C 5.072317 8.630362 10.637047 2.591992 8.000709 31 C 6.466817 9.770046 11.782895 1.163402 9.320305 32 H 3.330016 4.958967 6.096175 10.939459 2.140866 33 H 2.997761 2.734191 4.162290 9.539209 2.158917 34 H 4.110865 3.303242 3.919856 11.196960 2.191977 35 H 2.792570 5.290215 7.170076 9.312142 2.828980 36 H 4.059436 5.519875 6.985166 11.058510 2.769035 37 H 3.238366 6.385115 7.984801 10.107547 3.500815 38 H 3.797432 1.906212 4.037038 9.764886 1.933504 39 H 5.266737 3.570526 4.974926 11.523585 2.709540 40 H 7.604910 6.095335 5.828614 15.092893 4.734414 41 H 7.571111 5.338464 5.889558 13.977349 4.715338 42 H 6.445080 3.228359 2.153279 12.972619 4.013868 43 H 3.359001 7.319682 8.693771 7.748888 5.838463 44 H 7.102426 2.103371 2.150390 11.942495 4.960080 45 H 4.108980 8.255862 9.899160 5.633045 7.130446 46 H 2.448599 5.871412 8.040077 5.653659 4.881321 47 H 5.845519 9.681861 11.474019 3.492679 8.927844 48 H 4.843753 7.766417 9.933389 3.496360 7.278635 11 12 13 14 15 11 C 0.000000 12 C 2.538448 0.000000 13 C 2.525860 2.534567 0.000000 14 C 1.532689 3.902882 3.060174 0.000000 15 C 1.505830 2.918786 3.881239 2.482417 0.000000 16 C 3.163367 3.109295 1.396199 3.806671 4.507867 17 C 3.570634 3.645346 1.397172 3.620246 4.918792 18 C 3.677101 4.487421 5.925542 4.271126 2.220520 19 C 4.444191 4.412968 2.452446 4.823376 5.844808 20 C 4.747117 4.812838 2.443429 4.671182 6.174474 21 C 4.904057 2.533310 3.640366 6.123852 5.447865 22 C 3.911986 4.600952 6.205955 4.749442 2.437931 23 C 5.076249 5.096711 2.798998 5.163873 6.539678 24 C 4.944058 5.621614 7.065280 5.322738 3.584036 25 C 5.637014 3.478195 4.252776 6.573997 6.141874 26 C 6.174367 6.739571 8.354890 6.607470 4.731155 27 C 5.226309 5.904512 7.089440 5.356802 4.122060 28 C 7.366840 7.878844 9.462078 7.680359 5.978667 29 C 6.589159 7.174710 8.360551 6.629953 5.507663 30 C 7.550435 8.074732 9.470227 7.695159 6.308588 31 C 8.924924 9.401158 10.770739 9.000096 7.718882 32 H 1.094237 2.798987 2.641216 2.151283 2.107521 33 H 2.780463 1.092715 3.470020 4.144920 2.574384 34 H 2.761818 1.089530 2.826055 4.229126 3.154202 35 H 2.167854 4.190757 3.524400 1.091454 2.743522 36 H 2.173629 4.235580 2.683829 1.093221 3.439105 37 H 2.166347 4.698108 4.005225 1.093092 2.709603 38 H 3.219137 2.406091 2.738517 3.796500 3.742425 39 H 3.759172 3.877054 2.130694 3.640104 4.939248 40 H 5.155141 5.097060 3.428091 5.598054 6.488696 41 H 5.630057 5.719895 3.428278 5.379284 7.028052 42 H 5.098499 2.873100 3.944343 6.400718 5.642577 43 H 4.945344 5.476198 7.207672 5.789821 3.497836 44 H 6.483299 4.461327 5.051639 7.289770 6.972913 45 H 6.360910 6.891190 8.616075 6.923523 4.862645 46 H 4.574152 5.325171 6.250769 4.586027 3.714386 47 H 8.305908 8.769288 10.442323 8.659974 6.875293 48 H 7.052436 7.621742 8.614790 6.952413 6.137889 16 17 18 19 20 16 C 0.000000 17 C 2.371293 0.000000 18 C 6.670301 6.824591 0.000000 19 C 1.385312 2.783090 8.026387 0.000000 20 C 2.759094 1.391822 8.159900 2.425256 0.000000 21 C 3.787845 4.321264 6.860771 4.555243 5.014780 22 C 6.685724 7.300020 1.373876 8.038528 8.569542 23 C 2.368847 2.386188 8.664341 1.387085 1.386179 24 C 7.946936 7.806423 1.470366 9.293308 9.173310 25 C 4.925051 4.366389 7.262085 5.605606 5.108047 26 C 9.155959 9.160640 2.510912 10.518698 10.526025 27 C 8.153585 7.595053 2.483085 9.446713 8.960424 28 C 10.354184 10.157286 3.780396 11.707998 11.533794 29 C 9.475452 8.764365 3.762911 10.750840 10.118081 30 C 10.503456 9.985634 4.273736 11.819481 11.354635 31 C 11.849752 11.204154 5.702308 13.150584 12.562245 32 H 2.752216 3.865696 4.305574 3.986563 4.837504 33 H 4.141688 4.499573 3.661768 5.475376 5.757093 34 H 2.889939 4.121522 4.843308 4.167682 5.116968 35 H 4.536105 3.817399 4.092418 5.548368 4.962081 36 H 3.329892 2.998260 5.340474 4.108409 3.832515 37 H 4.525383 4.625632 4.275359 5.485159 5.567633 38 H 4.025682 2.910771 4.940804 5.081675 4.230525 39 H 3.352098 1.084055 6.608743 3.867092 2.148121 40 H 2.152810 3.866476 8.682514 1.083445 3.411579 41 H 3.843175 2.165808 8.921832 3.401365 1.084155 42 H 3.715181 4.808354 7.146410 4.409954 5.380302 43 H 7.605159 8.339961 2.220620 8.948350 9.596902 44 H 5.812755 4.919443 7.956888 6.390984 5.569371 45 H 9.274456 9.548012 2.744786 10.642563 10.890338 46 H 7.395046 6.641246 2.670986 8.641069 7.992343 47 H 11.282661 11.184433 4.655558 12.646557 12.560826 48 H 9.817646 8.850779 4.630441 11.036333 10.168477 21 22 23 24 25 21 C 0.000000 22 C 6.897726 0.000000 23 C 5.094557 8.868069 0.000000 24 C 7.866221 2.540024 9.817531 0.000000 25 C 2.091141 7.660670 5.661724 7.967096 0.000000 26 C 8.894813 3.028123 11.118170 1.403556 9.065525 27 C 8.057708 3.778738 9.778423 1.403484 7.811054 28 C 9.943983 4.411916 12.222824 2.425749 9.902101 29 C 9.199721 4.960913 11.012350 2.426820 8.762685 30 C 10.087562 5.220740 12.180580 2.803559 9.768895 31 C 11.320344 6.625774 13.450598 4.232149 10.853105 32 H 4.942069 4.205952 4.859819 5.686659 6.032118 33 H 3.200513 3.828954 6.138550 4.707309 3.872457 34 H 2.646831 4.649052 5.108045 6.116677 4.137538 35 H 6.403610 4.867434 5.699562 4.894049 6.521372 36 H 6.147508 5.773747 4.295576 6.390309 6.588832 37 H 7.005251 4.617854 5.923812 5.330627 7.590722 38 H 3.663578 5.660793 5.131635 5.643503 3.125104 39 H 4.698305 7.274498 3.372757 7.421488 4.299574 40 H 5.067993 8.545398 2.162717 10.013167 6.354618 41 H 5.798357 9.436344 2.145450 9.837536 5.575055 42 H 1.081127 6.979524 5.184218 8.266615 3.150738 43 H 7.633189 1.080718 9.841344 2.950905 8.464178 44 H 3.136856 8.470984 6.256064 8.519838 1.081497 45 H 9.025099 2.730543 11.361302 2.165277 9.420745 46 H 7.468267 4.043836 8.874772 2.147454 7.121616 47 H 10.786041 5.071022 13.212094 3.408647 10.802380 48 H 9.542061 5.902833 11.165395 3.410114 8.885448 26 27 28 29 30 26 C 0.000000 27 C 2.415033 0.000000 28 C 1.384997 2.789188 0.000000 29 C 2.790297 1.385818 2.427838 0.000000 30 C 2.412543 2.411803 1.403172 1.402183 0.000000 31 C 3.718250 3.718347 2.452907 2.452745 1.428591 32 H 6.806592 6.141837 8.075126 7.521204 8.392971 33 H 5.764542 5.055500 6.881215 6.296979 7.116542 34 H 7.131545 6.596171 8.359895 7.906679 8.708387 35 H 6.241139 4.670043 7.179391 5.858304 7.020188 36 H 7.690762 6.351190 8.748787 7.592332 8.710782 37 H 6.503574 5.505168 7.596001 6.756953 7.711155 38 H 6.952312 5.330608 7.817489 6.410974 7.586291 39 H 8.804714 7.032173 9.693777 8.109409 9.389341 40 H 11.180788 10.273653 12.418781 11.605254 12.619017 41 H 11.215889 9.492537 12.149780 10.571502 11.861585 42 H 9.229392 8.614616 10.358146 9.812373 10.629257 43 H 2.921551 4.326345 4.258299 5.327079 5.303469 44 H 9.615709 8.215494 10.340143 9.046255 10.083099 45 H 1.084881 3.405100 2.130320 3.875091 3.388856 46 H 3.393712 1.084072 3.873189 2.147049 3.397962 47 H 2.146641 3.873913 1.084731 3.410571 2.159747 48 H 3.875190 2.148212 3.410772 1.084900 2.158816 31 32 33 34 35 31 C 0.000000 32 H 9.793254 0.000000 33 H 8.439156 3.224211 0.000000 34 H 10.073354 2.587559 1.779534 0.000000 35 H 8.260829 3.060378 4.269816 4.746720 0.000000 36 H 9.989206 2.497922 4.712509 4.512174 1.776012 37 H 9.018106 2.477572 4.844356 4.870202 1.775624 38 H 8.758583 4.030647 2.601026 3.455170 3.499377 39 H 10.539485 4.322018 4.537808 4.580758 3.515887 40 H 13.976800 4.512156 6.151645 4.648447 6.419938 41 H 13.005566 5.816564 6.611172 6.117039 5.520538 42 H 11.907873 4.906198 3.583288 2.547055 6.838611 43 H 6.638009 5.137042 4.665342 5.428926 5.924854 44 H 11.070956 6.964264 4.767390 5.189763 7.115857 45 H 4.581257 6.838474 5.926224 7.124626 6.717550 46 H 4.596857 5.576186 4.601385 6.107122 3.793915 47 H 2.676093 8.952100 7.750069 9.186745 8.205180 48 H 2.676007 8.050888 6.811688 8.444648 6.064390 36 37 38 39 40 36 H 0.000000 37 H 1.772396 0.000000 38 H 4.009407 4.828065 0.000000 39 H 3.167804 4.699645 2.426311 0.000000 40 H 4.908773 6.129782 6.058915 4.950444 0.000000 41 H 4.507120 6.274129 4.779558 2.498433 4.300435 42 H 6.407085 7.181457 4.495553 5.362256 4.704833 43 H 6.808348 5.578796 6.653345 8.335425 9.388024 44 H 7.277060 8.337295 3.650556 4.687396 7.175365 45 H 8.009792 6.735474 7.453692 9.303711 11.216582 46 H 5.510884 4.874829 4.454476 6.023288 9.519324 47 H 9.739055 8.519360 8.834697 10.747334 13.319924 48 H 7.831501 7.157167 6.522738 8.091201 11.947763 41 42 43 44 45 41 H 0.000000 42 H 6.253443 0.000000 43 H 10.482867 7.643750 0.000000 44 H 5.849117 4.167893 9.276006 0.000000 45 H 11.653097 9.238938 2.255681 10.053033 0.000000 46 H 8.477174 8.085154 4.798373 7.502974 4.298119 47 H 13.198955 11.154145 4.705524 11.246337 2.452296 48 H 10.516582 10.240780 6.349400 9.053594 4.959961 46 47 48 46 H 0.000000 47 H 4.957920 0.000000 48 H 2.479552 4.306653 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2732982 0.0620458 0.0594113 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3088.5508171605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.002028 0.004806 0.003554 Rot= 1.000000 -0.000298 -0.000200 0.000203 Ang= -0.05 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3512 2964. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 374 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20937646 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000652255 0.000069826 0.000159148 2 9 0.000221633 0.000046382 -0.000118525 3 9 0.000053921 0.000006300 0.000011158 4 8 0.000116710 -0.000723714 0.000108583 5 7 0.000168158 -0.000184150 0.000154104 6 7 -0.000328125 -0.000236803 -0.000407815 7 7 -0.000302365 0.000265975 0.000113373 8 7 0.000107677 0.000009151 0.000010547 9 7 -0.000044787 0.000007852 -0.000088566 10 6 -0.000779793 0.000831012 -0.000220964 11 6 0.001156236 -0.002189276 -0.001591012 12 6 -0.000456201 -0.000220257 -0.000409775 13 6 0.000324032 0.000571256 0.000408534 14 6 -0.000695734 0.000361609 -0.000064755 15 6 -0.000851794 0.000352859 0.001021264 16 6 0.000370137 -0.000036500 0.000232035 17 6 0.000121360 0.000076969 -0.000070075 18 6 -0.000206115 0.000405589 0.000055651 19 6 -0.000060166 0.000014253 -0.000084351 20 6 0.000070461 0.000056366 -0.000009367 21 6 -0.000155173 0.000090221 -0.000165899 22 6 0.000284110 0.000082685 0.000186089 23 6 -0.000048888 -0.000038440 0.000058946 24 6 -0.000042569 -0.000087233 -0.000028211 25 6 -0.000087687 0.000060165 -0.000003380 26 6 0.000040552 0.000008641 0.000054662 27 6 -0.000047802 -0.000035767 0.000237255 28 6 0.000038811 0.000026931 0.000064575 29 6 0.000025148 -0.000019705 -0.000001818 30 6 -0.000092358 -0.000008693 -0.000189983 31 6 0.000091384 0.000029979 0.000205869 32 1 -0.000126193 -0.000067833 0.000032184 33 1 0.000050486 0.000305535 0.000160515 34 1 0.000035166 0.000147933 0.000284685 35 1 -0.000055279 -0.000217966 0.000214805 36 1 0.000166600 -0.000053858 0.000063839 37 1 0.000075072 0.000105441 -0.000019975 38 1 0.000001916 0.000357260 -0.000220132 39 1 0.000045148 0.000023348 -0.000028163 40 1 0.000014555 0.000006123 0.000002932 41 1 0.000013660 0.000015760 -0.000000239 42 1 0.000023246 0.000000930 0.000002700 43 1 0.000026078 -0.000104260 -0.000104731 44 1 0.000006022 -0.000007960 0.000010739 45 1 0.000044308 -0.000043966 -0.000008057 46 1 0.000041407 -0.000019932 -0.000035664 47 1 0.000006115 -0.000031098 -0.000001030 48 1 -0.000011337 -0.000008942 0.000018296 ------------------------------------------------------------------- Cartesian Forces: Max 0.002189276 RMS 0.000340178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001424653 RMS 0.000239581 Search for a local minimum. Step number 5 out of a maximum of 288 All quantities 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 DE= -1.20D-04 DEPred=-1.49D-04 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 8.4853D-01 3.4077D-01 Trust test= 8.07D-01 RLast= 1.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 0 Eigenvalues --- 0.00162 0.00300 0.00353 0.00473 0.00862 Eigenvalues --- 0.01042 0.01149 0.01382 0.01421 0.01629 Eigenvalues --- 0.01667 0.01711 0.01772 0.01824 0.01879 Eigenvalues --- 0.02008 0.02049 0.02059 0.02119 0.02126 Eigenvalues --- 0.02152 0.02165 0.02166 0.02173 0.02180 Eigenvalues --- 0.02200 0.02205 0.02220 0.02231 0.02263 Eigenvalues --- 0.02264 0.02272 0.02282 0.02359 0.02476 Eigenvalues --- 0.02527 0.02551 0.02866 0.03888 0.04494 Eigenvalues --- 0.04878 0.05231 0.05438 0.05617 0.05682 Eigenvalues --- 0.06013 0.06972 0.07327 0.09451 0.12783 Eigenvalues --- 0.15991 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16125 0.16722 Eigenvalues --- 0.16981 0.18024 0.20058 0.22000 0.22394 Eigenvalues --- 0.22626 0.22966 0.23172 0.23506 0.23812 Eigenvalues --- 0.24000 0.24164 0.24670 0.24866 0.24996 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25154 Eigenvalues --- 0.25499 0.26418 0.27489 0.28385 0.29410 Eigenvalues --- 0.29751 0.30446 0.32145 0.33729 0.34437 Eigenvalues --- 0.34455 0.34486 0.34672 0.34721 0.34988 Eigenvalues --- 0.35413 0.35414 0.35429 0.35497 0.35510 Eigenvalues --- 0.35515 0.35582 0.35728 0.35815 0.35859 Eigenvalues --- 0.35923 0.38639 0.41195 0.41416 0.42228 Eigenvalues --- 0.42785 0.43091 0.44689 0.45092 0.45145 Eigenvalues --- 0.46486 0.46566 0.47176 0.47304 0.47530 Eigenvalues --- 0.47783 0.48002 0.48129 0.48768 0.51664 Eigenvalues --- 0.52109 0.54578 0.54958 0.56972 0.58083 Eigenvalues --- 0.60643 0.64610 1.25593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-9.10893126D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64683 0.23543 0.29947 -0.12372 -0.05801 Iteration 1 RMS(Cart)= 0.01918498 RMS(Int)= 0.00006930 Iteration 2 RMS(Cart)= 0.00017744 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30625 0.00040 -0.00027 0.00116 0.00088 3.30713 R2 3.23567 -0.00008 0.00011 -0.00030 -0.00018 3.23549 R3 2.55553 -0.00006 -0.00004 -0.00002 -0.00006 2.55548 R4 2.53425 -0.00005 0.00002 -0.00009 -0.00007 2.53418 R5 2.65708 -0.00002 0.00002 -0.00009 -0.00007 2.65701 R6 1.84672 0.00034 -0.00016 0.00050 0.00034 1.84707 R7 2.55383 0.00011 -0.00003 0.00011 0.00008 2.55392 R8 2.73898 0.00031 0.00013 0.00008 0.00020 2.73919 R9 2.53564 0.00013 -0.00002 0.00017 0.00015 2.53579 R10 2.45398 0.00000 0.00012 -0.00013 -0.00001 2.45396 R11 2.60303 0.00030 -0.00018 0.00063 0.00045 2.60349 R12 2.50161 -0.00000 0.00003 -0.00007 -0.00003 2.50157 R13 2.50309 -0.00002 0.00001 -0.00009 -0.00007 2.50301 R14 2.55790 -0.00015 0.00001 -0.00011 -0.00010 2.55780 R15 2.19851 -0.00000 0.00000 -0.00001 -0.00000 2.19851 R16 2.94490 0.00142 -0.00012 0.00384 0.00371 2.94861 R17 2.92319 0.00039 -0.00008 0.00061 0.00053 2.92373 R18 2.90515 -0.00133 0.00050 -0.00353 -0.00302 2.90213 R19 2.89636 -0.00033 0.00016 -0.00111 -0.00095 2.89541 R20 2.84561 0.00022 0.00039 -0.00022 0.00017 2.84578 R21 2.06781 0.00013 -0.00011 0.00015 0.00004 2.06785 R22 2.06493 0.00016 -0.00044 0.00084 0.00040 2.06533 R23 2.05891 0.00015 -0.00002 0.00046 0.00044 2.05935 R24 2.63843 -0.00045 0.00023 -0.00097 -0.00073 2.63770 R25 2.64027 -0.00009 0.00003 -0.00015 -0.00011 2.64016 R26 2.06255 -0.00028 0.00021 -0.00084 -0.00063 2.06192 R27 2.06589 -0.00016 0.00020 -0.00053 -0.00033 2.06556 R28 2.06564 -0.00006 0.00012 -0.00029 -0.00016 2.06548 R29 2.61786 0.00002 -0.00000 -0.00000 -0.00001 2.61785 R30 2.63016 -0.00007 0.00005 -0.00015 -0.00010 2.63007 R31 2.04857 0.00006 -0.00000 0.00008 0.00007 2.04864 R32 2.59625 -0.00015 -0.00001 -0.00017 -0.00018 2.59607 R33 2.77859 -0.00010 -0.00003 -0.00012 -0.00016 2.77843 R34 2.62121 0.00007 -0.00002 0.00013 0.00011 2.62132 R35 2.04741 -0.00001 0.00001 -0.00003 -0.00002 2.04740 R36 2.61950 0.00016 -0.00007 0.00032 0.00025 2.61975 R37 2.04876 -0.00000 0.00000 -0.00001 -0.00001 2.04875 R38 2.04303 -0.00001 0.00002 -0.00002 0.00000 2.04303 R39 2.04226 -0.00006 0.00003 -0.00016 -0.00013 2.04213 R40 2.65234 0.00012 -0.00002 0.00018 0.00017 2.65250 R41 2.65220 -0.00019 0.00003 -0.00031 -0.00028 2.65192 R42 2.04373 -0.00001 0.00001 -0.00003 -0.00002 2.04371 R43 2.61727 0.00000 -0.00001 0.00001 0.00001 2.61727 R44 2.05013 0.00001 -0.00006 0.00010 0.00004 2.05017 R45 2.61882 0.00001 0.00000 0.00000 0.00000 2.61882 R46 2.04860 -0.00001 0.00007 -0.00013 -0.00006 2.04854 R47 2.65161 0.00004 0.00002 0.00003 0.00005 2.65166 R48 2.04984 0.00000 0.00000 0.00000 0.00001 2.04985 R49 2.64974 -0.00003 -0.00001 -0.00004 -0.00004 2.64970 R50 2.05016 -0.00002 0.00001 -0.00006 -0.00004 2.05012 R51 2.69965 0.00001 -0.00001 0.00003 0.00002 2.69967 A1 1.56256 0.00024 0.00004 0.00045 0.00048 1.56304 A2 1.86862 0.00044 -0.00063 0.00210 0.00147 1.87009 A3 2.09751 0.00051 -0.00001 0.00064 0.00063 2.09814 A4 1.91084 -0.00030 0.00004 -0.00045 -0.00041 1.91043 A5 2.27439 -0.00021 -0.00004 -0.00020 -0.00024 2.27415 A6 1.95682 0.00006 0.00025 -0.00018 0.00006 1.95688 A7 1.79322 0.00019 -0.00011 0.00040 0.00030 1.79351 A8 1.79184 0.00001 -0.00013 0.00012 -0.00000 1.79184 A9 1.87623 -0.00045 0.00190 -0.00411 -0.00221 1.87402 A10 1.90441 0.00027 0.00043 0.00045 0.00089 1.90530 A11 1.93076 0.00024 -0.00128 0.00224 0.00097 1.93173 A12 1.91399 0.00061 0.00051 0.00301 0.00352 1.91751 A13 1.90861 0.00006 -0.00157 0.00241 0.00084 1.90945 A14 1.92906 -0.00071 0.00007 -0.00397 -0.00390 1.92516 A15 1.94278 0.00004 -0.00042 0.00021 -0.00020 1.94258 A16 1.97899 -0.00085 0.00407 -0.00881 -0.00474 1.97424 A17 1.85535 0.00025 -0.00137 0.00277 0.00140 1.85675 A18 1.91226 0.00081 -0.00039 0.00360 0.00322 1.91548 A19 1.89910 -0.00026 -0.00110 0.00095 -0.00015 1.89894 A20 1.87171 -0.00000 -0.00105 0.00162 0.00056 1.87227 A21 1.94748 0.00029 -0.00047 0.00068 0.00021 1.94769 A22 1.89393 -0.00015 0.00057 -0.00130 -0.00073 1.89319 A23 1.87779 -0.00034 0.00025 -0.00192 -0.00167 1.87613 A24 1.89410 0.00015 -0.00024 0.00212 0.00187 1.89598 A25 1.94268 0.00009 -0.00045 0.00130 0.00085 1.94353 A26 1.90705 -0.00006 0.00039 -0.00102 -0.00063 1.90642 A27 2.15079 -0.00067 0.00033 -0.00242 -0.00209 2.14870 A28 2.10459 0.00023 -0.00009 0.00109 0.00100 2.10559 A29 2.02780 0.00043 -0.00024 0.00133 0.00109 2.02889 A30 1.92460 0.00005 -0.00009 0.00047 0.00038 1.92498 A31 1.93076 0.00012 -0.00034 0.00097 0.00063 1.93138 A32 1.92083 -0.00008 0.00034 -0.00108 -0.00074 1.92009 A33 1.89837 -0.00000 -0.00015 0.00066 0.00051 1.89888 A34 1.89792 -0.00008 0.00037 -0.00127 -0.00091 1.89702 A35 1.89062 -0.00001 -0.00011 0.00022 0.00011 1.89073 A36 1.98248 -0.00031 -0.00015 -0.00047 -0.00061 1.98188 A37 2.10213 0.00126 -0.00163 0.00561 0.00402 2.10615 A38 2.19812 -0.00095 0.00144 -0.00479 -0.00332 2.19480 A39 2.08383 -0.00024 0.00012 -0.00086 -0.00074 2.08309 A40 2.04047 0.00038 -0.00021 0.00136 0.00115 2.04162 A41 2.15888 -0.00015 0.00009 -0.00050 -0.00041 2.15847 A42 2.13541 -0.00024 0.00014 -0.00088 -0.00074 2.13467 A43 2.05592 0.00011 -0.00006 0.00052 0.00046 2.05638 A44 2.09182 0.00013 -0.00008 0.00035 0.00028 2.09210 A45 1.99948 0.00018 -0.00019 0.00067 0.00047 1.99996 A46 2.07616 0.00028 -0.00068 0.00177 0.00109 2.07724 A47 2.20753 -0.00046 0.00087 -0.00242 -0.00155 2.20598 A48 2.04894 -0.00007 0.00003 -0.00022 -0.00019 2.04875 A49 2.11014 0.00002 0.00003 -0.00001 0.00002 2.11016 A50 2.12410 0.00005 -0.00006 0.00023 0.00017 2.12427 A51 2.06646 -0.00004 0.00001 -0.00002 -0.00001 2.06646 A52 2.12108 0.00000 0.00005 -0.00013 -0.00008 2.12101 A53 2.09564 0.00004 -0.00006 0.00014 0.00008 2.09572 A54 1.92682 0.00015 0.00006 0.00018 0.00023 1.92705 A55 2.14431 -0.00009 -0.00004 -0.00014 -0.00019 2.14412 A56 2.21204 -0.00006 -0.00002 -0.00004 -0.00005 2.21199 A57 1.92341 -0.00017 0.00004 -0.00046 -0.00042 1.92299 A58 2.10531 0.00012 -0.00019 0.00065 0.00045 2.10577 A59 2.25446 0.00004 0.00015 -0.00017 -0.00002 2.25443 A60 2.06917 -0.00003 0.00002 -0.00014 -0.00012 2.06905 A61 2.08515 -0.00003 0.00001 -0.00015 -0.00014 2.08501 A62 2.12886 0.00006 -0.00003 0.00029 0.00026 2.12912 A63 2.12516 -0.00002 0.00045 -0.00074 -0.00029 2.12488 A64 2.08611 0.00002 -0.00047 0.00077 0.00030 2.08642 A65 2.07191 -0.00000 0.00002 -0.00003 -0.00002 2.07189 A66 2.00203 -0.00006 0.00013 -0.00025 -0.00012 2.00191 A67 2.12304 0.00002 -0.00006 0.00009 0.00003 2.12307 A68 2.15811 0.00003 -0.00007 0.00016 0.00009 2.15820 A69 2.10995 -0.00000 -0.00004 0.00006 0.00002 2.10998 A70 2.10154 0.00003 0.00003 0.00008 0.00011 2.10165 A71 2.07169 -0.00003 0.00001 -0.00014 -0.00013 2.07156 A72 2.11057 0.00003 0.00001 0.00002 0.00004 2.11061 A73 2.07368 0.00003 -0.00013 0.00033 0.00020 2.07389 A74 2.09893 -0.00005 0.00011 -0.00036 -0.00024 2.09869 A75 2.09139 -0.00003 0.00003 -0.00010 -0.00007 2.09132 A76 2.09857 0.00001 0.00000 -0.00001 -0.00001 2.09856 A77 2.09322 0.00002 -0.00004 0.00011 0.00008 2.09330 A78 2.09054 0.00002 -0.00003 0.00006 0.00003 2.09057 A79 2.09972 -0.00002 0.00002 -0.00008 -0.00006 2.09966 A80 2.09293 0.00000 0.00001 0.00002 0.00003 2.09295 A81 2.09202 -0.00001 -0.00000 -0.00001 -0.00001 2.09201 A82 2.09510 -0.00004 0.00001 -0.00007 -0.00006 2.09503 A83 2.09607 0.00005 -0.00001 0.00008 0.00007 2.09614 A84 3.13927 0.00022 0.00094 0.00147 0.00241 3.14168 A85 3.14118 0.00001 0.00015 -0.00060 -0.00045 3.14073 D1 0.00617 0.00003 0.00154 0.00050 0.00204 0.00821 D2 3.11751 0.00001 -0.00707 0.01233 0.00525 3.12276 D3 -0.00445 0.00003 -0.00142 0.00083 -0.00059 -0.00503 D4 3.13346 0.00007 -0.00109 0.00279 0.00169 3.13515 D5 -2.79235 -0.00026 0.00041 -0.00354 -0.00313 -2.79547 D6 -0.71783 0.00036 0.00235 -0.00204 0.00031 -0.71752 D7 1.40799 -0.00019 0.00190 -0.00525 -0.00335 1.40464 D8 3.11135 0.00001 0.00020 0.00024 0.00044 3.11178 D9 -0.00133 0.00002 0.00029 0.00064 0.00092 -0.00041 D10 -0.98319 -0.00008 0.00077 -0.00271 -0.00194 -0.98513 D11 1.10287 0.00018 0.00055 -0.00051 0.00003 1.10291 D12 -3.11889 -0.00015 0.00145 -0.00347 -0.00202 -3.12090 D13 2.12265 -0.00009 0.00066 -0.00320 -0.00254 2.12011 D14 -2.07447 0.00017 0.00044 -0.00100 -0.00057 -2.07504 D15 -0.01305 -0.00016 0.00134 -0.00396 -0.00262 -0.01566 D16 -0.00351 -0.00003 -0.00034 -0.00079 -0.00114 -0.00465 D17 -3.13908 0.00001 -0.00012 -0.00009 -0.00021 -3.13929 D18 -3.11232 -0.00004 -0.00025 -0.00036 -0.00061 -3.11292 D19 0.03530 0.00000 -0.00002 0.00034 0.00032 0.03562 D20 -0.00602 -0.00007 -0.00119 -0.00169 -0.00289 -0.00891 D21 -3.11540 -0.00010 0.00807 -0.01451 -0.00644 -3.12185 D22 0.00252 0.00010 0.00007 0.00240 0.00247 0.00499 D23 -3.13463 0.00001 0.00115 -0.00144 -0.00029 -3.13492 D24 0.00583 0.00001 -0.00014 -0.00029 -0.00044 0.00539 D25 -3.14029 -0.00001 0.00001 -0.00043 -0.00042 -3.14071 D26 0.00656 0.00004 0.00024 0.00057 0.00081 0.00737 D27 -3.14135 -0.00001 0.00000 -0.00017 -0.00016 -3.14151 D28 -0.00787 -0.00003 -0.00005 -0.00016 -0.00022 -0.00809 D29 3.13835 -0.00001 -0.00021 -0.00002 -0.00023 3.13812 D30 -0.94072 -0.00003 -0.00509 0.00997 0.00488 -0.93584 D31 1.22490 0.00044 -0.00281 0.00820 0.00539 1.23028 D32 -3.00617 0.00012 -0.00272 0.00706 0.00433 -3.00183 D33 -3.00908 -0.00043 -0.00700 0.01014 0.00315 -3.00593 D34 -0.84346 0.00004 -0.00472 0.00837 0.00366 -0.83980 D35 1.20866 -0.00028 -0.00463 0.00723 0.00260 1.21127 D36 1.15624 0.00002 -0.00640 0.01162 0.00522 1.16145 D37 -2.96133 0.00049 -0.00413 0.00985 0.00572 -2.95561 D38 -0.90921 0.00017 -0.00404 0.00871 0.00467 -0.90454 D39 1.14781 0.00024 0.00236 0.01940 0.02175 1.16957 D40 -0.93814 0.00015 0.00210 0.01923 0.02132 -0.91682 D41 -3.03739 0.00007 0.00205 0.01831 0.02036 -3.01702 D42 -3.08455 0.00021 0.00520 0.01643 0.02164 -3.06291 D43 1.11268 0.00011 0.00495 0.01626 0.02121 1.13388 D44 -0.98657 0.00004 0.00490 0.01534 0.02024 -0.96632 D45 -0.97903 0.00022 0.00362 0.01885 0.02247 -0.95656 D46 -3.06499 0.00013 0.00336 0.01868 0.02203 -3.04295 D47 1.11895 0.00005 0.00331 0.01776 0.02107 1.14003 D48 -3.09002 -0.00023 0.00125 0.00613 0.00737 -3.08265 D49 0.05529 -0.00021 0.00156 0.00454 0.00609 0.06138 D50 1.12996 0.00014 0.00065 0.00833 0.00898 1.13895 D51 -2.00791 0.00017 0.00096 0.00674 0.00770 -2.00021 D52 -0.97876 -0.00020 0.00099 0.00555 0.00654 -0.97222 D53 2.16655 -0.00018 0.00130 0.00396 0.00526 2.17180 D54 1.12208 -0.00014 0.00368 -0.00609 -0.00241 1.11968 D55 -0.97866 -0.00025 0.00416 -0.00786 -0.00370 -0.98236 D56 -3.06730 -0.00026 0.00429 -0.00806 -0.00376 -3.07106 D57 -1.08083 0.00032 -0.00100 0.00249 0.00150 -1.07933 D58 3.10162 0.00021 -0.00052 0.00072 0.00020 3.10182 D59 1.01298 0.00020 -0.00039 0.00053 0.00014 1.01311 D60 -3.12216 0.00002 0.00111 -0.00202 -0.00091 -3.12306 D61 1.06029 -0.00009 0.00159 -0.00379 -0.00220 1.05809 D62 -1.02835 -0.00010 0.00172 -0.00399 -0.00226 -1.03061 D63 1.92143 -0.00001 0.01333 -0.00758 0.00576 1.92719 D64 -1.25441 -0.00001 0.00353 0.00592 0.00946 -1.24495 D65 -2.17963 0.00005 0.01551 -0.01100 0.00450 -2.17513 D66 0.92772 0.00005 0.00570 0.00250 0.00820 0.93592 D67 -0.12115 0.00017 0.01339 -0.00701 0.00638 -0.11477 D68 2.98620 0.00017 0.00358 0.00649 0.01007 2.99628 D69 -0.00320 -0.00002 -0.00035 0.00176 0.00140 -0.00180 D70 3.14071 0.00001 0.00003 -0.00061 -0.00058 3.14013 D71 3.13483 -0.00005 -0.00065 0.00328 0.00263 3.13746 D72 -0.00445 -0.00002 -0.00027 0.00091 0.00064 -0.00380 D73 3.14148 0.00000 0.00010 0.00045 0.00055 -3.14116 D74 0.00801 -0.00001 -0.00002 0.00125 0.00123 0.00924 D75 0.00335 0.00003 0.00039 -0.00102 -0.00064 0.00271 D76 -3.13012 0.00001 0.00026 -0.00022 0.00004 -3.13008 D77 -3.13733 0.00003 0.00037 -0.00245 -0.00208 -3.13942 D78 0.00425 0.00002 0.00030 -0.00194 -0.00165 0.00261 D79 0.00199 0.00000 -0.00000 -0.00014 -0.00014 0.00185 D80 -3.13961 -0.00001 -0.00007 0.00037 0.00029 -3.13931 D81 0.00007 -0.00002 -0.00023 0.00037 0.00014 0.00021 D82 -3.14053 -0.00001 -0.00015 0.00045 0.00029 -3.14024 D83 3.13337 -0.00001 -0.00010 -0.00045 -0.00055 3.13282 D84 -0.00723 0.00000 -0.00002 -0.00037 -0.00040 -0.00762 D85 0.00216 -0.00008 0.00109 -0.00197 -0.00088 0.00128 D86 -3.13534 -0.00012 0.00073 -0.00415 -0.00341 -3.13875 D87 3.13892 0.00002 -0.00010 0.00222 0.00212 3.14104 D88 0.00142 -0.00002 -0.00045 0.00004 -0.00041 0.00101 D89 -3.08819 0.00007 -0.00208 0.00482 0.00274 -3.08545 D90 0.05357 0.00008 -0.00236 0.00584 0.00348 0.05705 D91 0.05843 -0.00003 -0.00085 0.00047 -0.00038 0.05805 D92 -3.08300 -0.00002 -0.00113 0.00149 0.00036 -3.08264 D93 -3.14129 -0.00000 -0.00003 0.00001 -0.00001 -3.14131 D94 0.00177 0.00001 0.00018 -0.00058 -0.00040 0.00137 D95 0.00031 0.00000 0.00004 -0.00050 -0.00046 -0.00015 D96 -3.13981 0.00001 0.00025 -0.00110 -0.00085 -3.14066 D97 3.14032 0.00001 0.00014 -0.00013 0.00001 3.14033 D98 -0.00276 0.00000 -0.00007 0.00047 0.00041 -0.00235 D99 -0.00225 0.00001 0.00006 -0.00020 -0.00014 -0.00239 D100 3.13786 -0.00000 -0.00015 0.00040 0.00025 3.13811 D101 -3.14045 0.00004 -0.00058 0.00214 0.00156 -3.13889 D102 0.00464 0.00005 -0.00045 0.00208 0.00162 0.00626 D103 0.00098 0.00003 -0.00031 0.00113 0.00083 0.00180 D104 -3.13712 0.00003 -0.00018 0.00106 0.00089 -3.13623 D105 3.14079 -0.00004 0.00040 -0.00182 -0.00142 3.13937 D106 0.00126 -0.00004 0.00054 -0.00206 -0.00152 -0.00026 D107 -0.00064 -0.00002 0.00013 -0.00083 -0.00071 -0.00135 D108 -3.14017 -0.00002 0.00027 -0.00107 -0.00080 -3.14097 D109 -0.00099 -0.00001 0.00022 -0.00039 -0.00018 -0.00117 D110 -3.14103 -0.00000 0.00013 -0.00022 -0.00009 -3.14112 D111 3.13716 -0.00001 0.00009 -0.00033 -0.00024 3.13693 D112 -0.00288 -0.00001 0.00001 -0.00015 -0.00014 -0.00302 D113 0.00033 -0.00000 0.00014 -0.00020 -0.00006 0.00027 D114 -3.14079 0.00001 -0.00009 0.00052 0.00043 -3.14036 D115 3.13983 -0.00000 -0.00001 0.00004 0.00003 3.13986 D116 -0.00129 0.00001 -0.00024 0.00077 0.00053 -0.00076 D117 0.00066 -0.00002 0.00006 -0.00066 -0.00060 0.00006 D118 -3.13969 -0.00003 0.00020 -0.00131 -0.00111 -3.14080 D119 3.14070 -0.00002 0.00014 -0.00083 -0.00070 3.14001 D120 0.00035 -0.00004 0.00028 -0.00149 -0.00120 -0.00085 D121 -0.00033 0.00002 -0.00023 0.00096 0.00072 0.00039 D122 3.14002 0.00004 -0.00038 0.00161 0.00123 3.14125 D123 3.14079 0.00001 -0.00000 0.00023 0.00023 3.14102 D124 -0.00205 0.00002 -0.00015 0.00089 0.00074 -0.00131 Item Value Threshold Converged? Maximum Force 0.001425 0.000002 NO RMS Force 0.000240 0.000001 NO Maximum Displacement 0.105511 0.000006 NO RMS Displacement 0.019210 0.000004 NO Predicted change in Energy=-4.515953D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.770362 -1.584673 2.563731 2 9 0 -3.595674 -1.242967 1.664763 3 9 0 -6.936355 -1.300249 -1.610759 4 8 0 -0.917339 0.501034 -1.172687 5 7 0 -2.358643 2.039367 0.877035 6 7 0 1.556662 -0.727449 0.280714 7 7 0 -2.084946 2.828522 -0.185419 8 7 0 -3.849094 3.641464 0.958621 9 7 0 8.546444 1.783449 -1.393334 10 6 0 -1.597412 -0.106846 -0.102688 11 6 0 -0.840713 -1.427660 0.240111 12 6 0 -1.576053 0.843328 1.118150 13 6 0 -3.044848 -0.435650 -0.496791 14 6 0 -0.674552 -2.311898 -1.000096 15 6 0 0.501862 -1.190890 0.879823 16 6 0 -3.971829 -0.981975 0.392322 17 6 0 -3.500936 -0.196947 -1.795607 18 6 0 2.640582 -0.646449 1.127252 19 6 0 -5.280310 -1.281438 0.049859 20 6 0 -4.805031 -0.481159 -2.190049 21 6 0 -3.412211 2.536142 1.543255 22 6 0 2.396174 -1.070020 2.411047 23 6 0 -5.674469 -1.019562 -1.254069 24 6 0 3.915560 -0.131964 0.606222 25 6 0 -3.008767 3.772261 -0.094364 26 6 0 5.073021 -0.086897 1.398983 27 6 0 3.986500 0.329420 -0.717199 28 6 0 6.264180 0.404334 0.890984 29 6 0 5.172704 0.822660 -1.236941 30 6 0 6.321332 0.863327 -0.433789 31 6 0 7.547854 1.370040 -0.962739 32 1 0 -1.459785 -1.957391 0.970549 33 1 0 -0.542022 1.139354 1.312165 34 1 0 -1.983155 0.358785 2.005317 35 1 0 -0.044215 -1.813713 -1.738359 36 1 0 -1.645641 -2.526615 -1.453560 37 1 0 -0.207134 -3.260369 -0.723361 38 1 0 -1.175010 1.443859 -1.179524 39 1 0 -2.798762 0.216956 -2.510378 40 1 0 -5.963363 -1.703105 0.777503 41 1 0 -5.145204 -0.291917 -3.201907 42 1 0 -3.814481 2.073108 2.433544 43 1 0 3.067193 -1.105882 3.257363 44 1 0 -3.068518 4.578882 -0.812280 45 1 0 5.050687 -0.441038 2.424214 46 1 0 3.093547 0.296011 -1.330931 47 1 0 7.152417 0.433872 1.512924 48 1 0 5.215763 1.177796 -2.261140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.470702 0.000000 3 F 8.769307 4.678939 0.000000 4 O 4.599927 4.273890 6.298022 0.000000 5 N 5.076346 3.595063 6.188505 2.940270 0.000000 6 N 2.562278 5.359842 8.719925 3.121253 4.831198 7 N 5.931855 4.720434 6.527979 2.784817 1.351475 8 N 7.157392 4.941713 6.368157 4.795828 2.189706 9 N 9.352543 12.881854 15.788398 9.552825 11.141858 10 C 3.860067 2.899603 5.674751 1.406028 2.479024 11 C 2.831859 3.107016 6.371719 2.392013 3.837976 12 C 3.672949 2.954705 6.385508 2.408112 1.449515 13 C 5.024229 2.372232 4.139116 2.420848 2.912728 14 C 3.913757 4.095978 6.372324 2.828660 5.029244 15 C 1.750058 4.172366 7.844872 3.014885 4.314749 16 C 5.250394 1.352300 3.591941 3.738780 3.459166 17 C 6.258882 3.616254 3.612969 2.747759 3.667281 18 C 2.538003 6.287737 9.982078 4.389218 5.680534 19 C 6.559126 2.333965 2.345312 4.869018 4.499789 20 C 7.409533 4.111262 2.355637 4.136893 4.663140 21 C 5.959564 3.785510 6.089769 4.212172 1.341880 22 C 1.712146 6.040619 10.164842 5.127448 5.884706 23 C 7.512043 3.590386 1.341033 4.994910 4.989324 24 C 3.979255 7.666385 11.137501 5.188652 6.644820 25 C 7.074180 5.347102 6.592098 4.029613 2.090263 26 C 4.702430 8.749481 12.440092 6.545499 7.747455 27 C 4.977127 8.101574 11.079848 4.927936 6.762125 28 C 6.077521 10.026417 13.543206 7.472770 8.776480 29 C 6.294519 9.464203 12.299422 6.098868 7.916467 30 C 6.766912 10.353134 13.484531 7.285299 8.856822 31 C 8.191503 11.743500 14.742546 8.512270 10.098091 32 H 2.765991 2.356768 6.089976 3.306291 4.097654 33 H 3.272475 3.889031 7.441951 2.592837 2.073517 34 H 3.416243 2.298217 6.353155 3.354983 2.058730 35 H 4.384515 4.951752 6.912418 2.537791 5.200297 36 H 4.781522 3.895422 5.433262 3.126655 5.175736 37 H 3.816861 4.610341 7.064839 3.854145 5.939483 38 H 5.193114 4.600936 6.396029 0.977425 2.446437 39 H 6.459961 4.494245 4.497877 2.325913 3.871622 40 H 6.967618 2.570002 2.610134 5.841561 5.197116 41 H 8.361084 5.195192 2.599367 4.756191 5.462379 42 H 5.866609 3.411049 6.122256 4.885668 2.131508 43 H 2.446589 6.851931 11.126875 6.171224 6.708073 44 H 8.007737 6.348823 7.082508 4.624533 3.131587 45 H 4.432668 8.716617 12.677082 7.031538 7.965196 46 H 4.909435 7.489212 10.159984 4.019238 6.135208 47 H 6.775644 10.879168 14.534719 8.505174 9.666553 48 H 7.118441 9.945563 12.419246 6.265594 8.243911 6 7 8 9 10 6 N 0.000000 7 N 5.111116 0.000000 8 N 6.983491 2.254312 0.000000 9 N 7.613416 10.750706 12.752775 0.000000 10 C 3.237333 2.976730 4.499586 10.398885 0.000000 11 C 2.497869 4.454692 5.938234 10.054754 1.560338 12 C 3.603129 2.428839 3.608563 10.471691 1.547169 13 C 4.675847 3.416604 4.403169 11.835803 1.535741 14 C 3.021467 5.392293 7.025440 10.097191 2.553285 15 C 1.298580 4.897141 6.502974 8.872949 2.558795 16 C 5.535472 4.291154 4.659608 12.943852 2.578516 17 C 5.492889 3.708261 4.737128 12.215693 2.549019 18 C 1.377705 6.010752 7.780137 6.865636 4.445730 19 C 6.863263 5.211284 5.206649 14.235711 3.868678 20 C 6.829090 4.729841 5.274842 13.565585 3.845258 21 C 6.077395 2.198963 1.324538 12.336918 3.603888 22 C 2.315266 6.482337 7.956820 7.774408 4.816149 23 C 7.397982 5.369771 5.472947 14.495194 4.333719 24 C 2.454579 6.737747 8.640184 5.395565 5.558421 25 C 6.421153 1.323775 1.353527 11.796847 4.127888 26 C 3.745079 7.889644 9.679811 4.833207 6.837404 27 C 2.831416 6.587165 8.670325 4.833679 5.634539 28 C 4.879968 8.760321 10.618940 3.511239 7.940611 29 C 4.216856 7.602805 9.703555 3.511367 6.927119 30 C 5.073772 8.636503 10.634586 2.592002 7.984821 31 C 6.468386 9.773547 11.778855 1.163400 9.303589 32 H 3.329802 4.963069 6.087374 10.941044 2.143664 33 H 2.992210 2.734348 4.162003 9.504462 2.160711 34 H 4.084662 3.302921 3.918326 11.155849 2.193010 35 H 2.796325 5.303447 7.177030 9.319766 2.828646 36 H 4.061951 5.520749 6.979901 11.066114 2.771726 37 H 3.245740 6.394541 7.982996 10.124925 3.501830 38 H 3.782711 1.932232 4.068398 9.729733 1.934602 39 H 5.258498 3.568648 4.986422 11.507188 2.710178 40 H 7.599308 6.041936 5.750422 15.079891 4.731206 41 H 7.565272 5.310511 5.870382 13.965648 4.714472 42 H 6.428606 3.228144 2.153215 12.943005 4.012489 43 H 3.359369 7.340082 8.698076 7.745929 5.834942 44 H 7.123487 2.103361 2.150382 11.960744 4.962229 45 H 4.109116 8.271485 9.900550 5.634034 7.119981 46 H 2.450895 5.877295 8.039550 5.652474 4.865796 47 H 5.846323 9.692657 11.472975 3.494424 8.914151 48 H 4.845616 7.767487 9.930164 3.494759 7.261444 11 12 13 14 15 11 C 0.000000 12 C 2.543436 0.000000 13 C 2.526919 2.530055 0.000000 14 C 1.532187 3.905781 3.064625 0.000000 15 C 1.505922 2.917631 3.878737 2.484895 0.000000 16 C 3.166337 3.098113 1.395811 3.818319 4.505021 17 C 3.568696 3.643808 1.397111 3.618605 4.916121 18 C 3.676510 4.472083 5.916592 4.276615 2.220757 19 C 4.446076 4.401977 2.451831 4.835003 5.842136 20 C 4.745246 4.808821 2.442835 4.672093 6.171787 21 C 4.901277 2.533340 3.623298 6.121021 5.445262 22 C 3.913861 4.594678 6.201827 4.754735 2.438785 23 C 5.075856 5.088694 2.798094 5.170474 6.536812 24 C 4.943177 5.600988 7.053803 5.329305 3.584622 25 C 5.643714 3.478722 4.227264 6.579202 6.156819 26 C 6.173563 6.719700 8.343583 6.613683 4.731155 27 C 5.225491 5.880017 7.076282 5.364885 4.123654 28 C 7.366094 7.855798 9.449311 7.687658 5.979061 29 C 6.588384 7.147908 8.346216 6.638670 5.509250 30 C 7.549679 8.048453 9.456037 7.703580 6.309644 31 C 8.924238 9.373004 10.755601 9.009219 7.720065 32 H 1.094260 2.807015 2.642197 2.150745 2.108036 33 H 2.797870 1.092928 3.466568 4.156351 2.589720 34 H 2.759079 1.089761 2.831760 4.228179 3.137442 35 H 2.167439 4.191186 3.527654 1.091121 2.746086 36 H 2.173507 4.239700 2.691714 1.093045 3.441018 37 H 2.165300 4.701642 4.010360 1.093005 2.712125 38 H 3.220674 2.408481 2.737694 3.793199 3.740951 39 H 3.755517 3.879894 2.130959 3.631573 4.936558 40 H 5.158120 5.084177 3.427536 5.612665 6.486291 41 H 5.627259 5.717563 3.427800 5.377270 7.025527 42 H 5.090169 2.872835 3.933582 6.393537 5.630146 43 H 4.947634 5.471323 7.204160 5.794919 3.498692 44 H 6.492240 4.461880 5.024502 7.297204 6.992931 45 H 6.360214 6.875251 8.606392 6.928519 4.862019 46 H 4.573578 5.301199 6.237868 4.594475 3.716872 47 H 8.305148 8.746982 10.429729 8.666947 6.875358 48 H 7.051635 7.593433 8.599641 6.961609 6.139803 16 17 18 19 20 16 C 0.000000 17 C 2.371718 0.000000 18 C 6.661583 6.816407 0.000000 19 C 1.385309 2.783530 8.019010 0.000000 20 C 2.759291 1.391771 8.152851 2.425598 0.000000 21 C 3.743657 4.315744 6.851150 4.504879 4.998161 22 C 6.680903 7.296170 1.373782 8.034196 8.565874 23 C 2.368754 2.386253 8.657366 1.387144 1.386312 24 C 7.935942 7.795987 1.470284 9.284118 9.164594 25 C 4.875153 4.346386 7.275472 5.542615 5.070507 26 C 9.144608 9.150424 2.510716 10.508974 10.517249 27 C 8.141609 7.582989 2.483106 9.437002 8.950830 28 C 10.341489 10.145777 3.780268 11.697203 11.524075 29 C 9.462224 8.751213 3.762888 10.740045 10.107599 30 C 10.489841 9.972747 4.273662 11.808134 11.344076 31 C 11.835171 11.190392 5.702246 13.138397 12.550976 32 H 2.756111 3.862264 4.307683 3.987605 4.833148 33 H 4.136390 4.494343 3.654074 5.468548 5.750202 34 H 2.890366 4.130317 4.812530 4.169577 5.125387 35 H 4.545079 3.816560 4.096629 5.558573 4.964383 36 H 3.347289 2.997745 5.344841 4.125719 3.835109 37 H 4.539687 4.624219 4.285654 5.500104 5.569187 38 H 4.022135 2.912342 4.924363 5.078593 4.231301 39 H 3.352490 1.084095 6.600324 3.867568 2.148277 40 H 2.152812 3.866905 8.675640 1.083435 3.411928 41 H 3.843368 2.165714 8.915480 3.401675 1.084152 42 H 3.677619 4.810112 7.125324 4.368476 5.374299 43 H 7.600766 8.336605 2.220461 8.944255 9.593565 44 H 5.761091 4.895147 7.978702 6.322868 5.524287 45 H 9.264286 9.539221 2.744615 10.633594 10.882473 46 H 7.383928 6.629188 2.671343 8.632288 7.983083 47 H 11.269837 11.173104 4.655373 12.635488 12.551091 48 H 9.803944 8.836712 4.630402 11.025248 10.157436 21 22 23 24 25 21 C 0.000000 22 C 6.891647 0.000000 23 C 5.058247 8.864022 0.000000 24 C 7.854492 2.538873 9.809035 0.000000 25 C 2.091066 7.677119 5.604681 7.979981 0.000000 26 C 8.882585 3.025941 11.109325 1.403645 9.079564 27 C 8.044887 3.778028 9.769458 1.403335 7.821434 28 C 9.929884 4.409737 12.213110 2.425844 9.914705 29 C 9.185111 4.959755 11.002510 2.426719 8.771664 30 C 10.072183 5.218983 12.170348 2.803563 9.778949 31 C 11.303222 6.623907 13.439676 4.232165 10.861261 32 H 4.932728 4.210805 4.857161 5.688519 6.030116 33 H 3.200376 3.836909 6.130945 4.688778 3.872384 34 H 2.645105 4.624351 5.113632 6.082199 4.136708 35 H 6.405750 4.870949 5.706573 4.899506 6.534095 36 H 6.142734 5.778678 4.306096 6.395624 6.586453 37 H 7.000686 4.625944 5.932505 5.343343 7.596227 38 H 3.689401 5.653772 5.130217 5.620143 3.156215 39 H 4.710296 7.270769 3.372978 7.410604 4.303652 40 H 5.006592 8.541143 2.162863 10.004546 6.282470 41 H 5.789452 9.433084 2.145615 9.829795 5.544252 42 H 1.081127 6.960746 5.159714 8.243481 3.150654 43 H 7.627921 1.080650 9.837536 2.949033 8.482195 44 H 3.136791 8.494868 6.191021 8.542924 1.081485 45 H 9.014452 2.728045 11.353124 2.165442 9.436627 46 H 7.456810 4.044103 8.866495 2.147424 7.131034 47 H 10.771808 5.068547 13.202187 3.408743 10.815632 48 H 9.526829 5.901872 11.155255 3.409950 8.892078 26 27 28 29 30 26 C 0.000000 27 C 2.414969 0.000000 28 C 1.385001 2.789209 0.000000 29 C 2.790219 1.385820 2.427834 0.000000 30 C 2.412521 2.411808 1.403198 1.402160 0.000000 31 C 3.718224 3.718390 2.452896 2.452784 1.428602 32 H 6.808808 6.143290 8.077357 7.522739 8.394903 33 H 5.748038 5.028104 6.858720 6.265487 7.087325 34 H 7.096189 6.561230 8.322400 7.869799 8.669966 35 H 6.245872 4.677868 7.185334 5.866696 7.027704 36 H 7.696080 6.357686 8.755147 7.599631 8.718044 37 H 6.515774 5.520253 7.610129 6.773297 7.727198 38 H 6.930354 5.300651 7.791608 6.378295 7.555679 39 H 8.794339 7.019111 9.682008 8.095232 9.375827 40 H 11.171399 10.264749 12.408343 11.595234 12.608233 41 H 11.208138 9.484084 12.141275 10.562320 11.852363 42 H 9.204545 8.592028 10.331684 9.788032 10.602824 43 H 2.918091 4.324623 4.254554 5.324586 5.300171 44 H 9.640738 8.236519 10.364709 9.066822 10.105339 45 H 1.084903 3.405081 2.130262 3.875033 3.388819 46 H 3.393725 1.084043 3.873184 2.146879 3.397839 47 H 2.146642 3.873938 1.084734 3.410598 2.159821 48 H 3.875090 2.148158 3.410763 1.084878 2.158792 31 32 33 34 35 31 C 0.000000 32 H 9.795252 0.000000 33 H 8.406813 3.247895 0.000000 34 H 10.033551 2.590239 1.779497 0.000000 35 H 8.269062 3.059847 4.274824 4.742821 0.000000 36 H 9.997258 2.496970 4.722980 4.516999 1.775924 37 H 9.035366 2.477138 4.859329 4.868081 1.774705 38 H 8.725870 4.033908 2.588806 3.460303 3.493246 39 H 10.525077 4.317117 4.533821 4.590951 3.508156 40 H 13.965159 4.514881 6.144621 4.647685 6.432582 41 H 12.995757 5.810810 6.604141 6.126757 5.520682 42 H 11.879887 4.891817 3.583068 2.544805 6.835719 43 H 6.634439 5.142773 4.674538 5.405449 5.927826 44 H 11.091738 6.963431 4.767263 5.189034 7.132272 45 H 4.581190 6.840958 5.917152 7.091553 6.720809 46 H 4.596734 5.577406 4.573243 6.075146 3.802957 47 H 2.676133 8.954459 7.729322 9.149141 8.210603 48 H 2.676089 8.052089 6.776583 8.408202 6.073697 36 37 38 39 40 36 H 0.000000 37 H 1.772254 0.000000 38 H 4.007649 4.824378 0.000000 39 H 3.158122 4.690602 2.431673 0.000000 40 H 4.929355 6.149133 6.054888 4.950909 0.000000 41 H 4.505279 6.272116 4.781777 2.498591 4.300761 42 H 6.400851 7.171121 4.518520 5.377672 4.649725 43 H 6.813375 5.586519 6.647062 8.332236 9.383886 44 H 7.274882 8.345614 3.680844 4.688572 7.097246 45 H 8.014210 6.745409 7.436335 9.294999 11.207755 46 H 5.517441 4.889936 4.422788 6.009712 9.511550 47 H 9.745273 8.532959 8.809960 10.735920 13.309065 48 H 7.839242 7.174251 6.487115 8.075762 11.937579 41 42 43 44 45 41 H 0.000000 42 H 6.254796 0.000000 43 H 10.479894 7.625096 0.000000 44 H 5.809271 4.167822 9.301907 0.000000 45 H 11.646101 9.214783 2.251755 10.079483 0.000000 46 H 8.468956 8.065370 4.797754 7.522169 4.298227 47 H 13.190447 11.126882 4.701380 11.271876 2.452181 48 H 10.506890 10.216993 6.347079 9.071708 4.959881 46 47 48 46 H 0.000000 47 H 4.957918 0.000000 48 H 2.479241 4.306694 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2744293 0.0621490 0.0594935 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3854943276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.001053 0.002633 0.001395 Rot= 1.000000 -0.000607 -0.000033 0.000085 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 1399 795. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 374 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20939767 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000159071 0.000151108 0.000087624 2 9 0.000059112 -0.000252479 -0.000136760 3 9 0.000010420 -0.000005826 -0.000001899 4 8 -0.000075176 0.000615533 -0.000014857 5 7 0.000172668 0.000214181 -0.000236209 6 7 0.000161994 0.000121995 -0.000121660 7 7 0.000271239 -0.000172845 -0.000049790 8 7 -0.000083758 -0.000093051 0.000114038 9 7 0.000006828 -0.000019973 -0.000009674 10 6 -0.000487865 0.000566966 0.000212179 11 6 0.000725968 -0.001185476 -0.000936928 12 6 -0.000116315 -0.000153914 0.000015609 13 6 0.000205721 0.000239878 0.000004217 14 6 -0.000389145 0.000259297 0.000082617 15 6 -0.000524765 0.000185602 0.000724785 16 6 0.000103914 -0.000062976 0.000119991 17 6 0.000097865 -0.000101908 -0.000071452 18 6 -0.000082867 -0.000001035 -0.000115737 19 6 -0.000045429 -0.000004585 -0.000027867 20 6 0.000005660 0.000007240 0.000021888 21 6 -0.000118480 0.000107709 0.000034981 22 6 0.000047720 -0.000018595 -0.000011813 23 6 0.000013067 -0.000009636 0.000037820 24 6 -0.000048073 0.000007431 0.000009128 25 6 0.000136397 -0.000143317 -0.000014542 26 6 0.000050882 0.000017997 0.000032578 27 6 -0.000028190 -0.000035149 0.000146193 28 6 -0.000014859 -0.000002425 0.000046365 29 6 0.000047142 0.000013258 -0.000014686 30 6 -0.000020780 -0.000017958 -0.000073774 31 6 -0.000014303 0.000056439 0.000021213 32 1 -0.000225381 0.000069202 0.000059800 33 1 0.000040282 0.000039753 0.000051684 34 1 0.000184976 0.000143231 0.000052426 35 1 0.000023691 -0.000085991 0.000051487 36 1 0.000047737 -0.000019402 0.000050099 37 1 0.000045152 -0.000009569 -0.000000419 38 1 -0.000334239 -0.000437107 -0.000092517 39 1 0.000025619 0.000070163 0.000028512 40 1 -0.000015486 0.000003680 -0.000011893 41 1 -0.000009856 0.000009482 0.000004350 42 1 -0.000028876 0.000037051 0.000017920 43 1 -0.000018492 -0.000061229 -0.000031889 44 1 0.000006003 0.000007406 0.000008032 45 1 0.000040033 -0.000018667 -0.000031014 46 1 -0.000005730 -0.000002868 -0.000029892 47 1 0.000002197 -0.000019921 -0.000002187 48 1 -0.000003291 -0.000008698 0.000001925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185476 RMS 0.000206260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599450 RMS 0.000149701 Search for a local minimum. Step number 6 out of a maximum of 288 All quantities 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 DE= -2.12D-05 DEPred=-4.52D-05 R= 4.70D-01 Trust test= 4.70D-01 RLast= 7.32D-02 DXMaxT set to 5.05D-01 ITU= 0 1 0 1 0 0 Eigenvalues --- 0.00144 0.00353 0.00454 0.00621 0.00853 Eigenvalues --- 0.01034 0.01129 0.01313 0.01452 0.01602 Eigenvalues --- 0.01667 0.01712 0.01773 0.01821 0.01866 Eigenvalues --- 0.02041 0.02052 0.02119 0.02125 0.02140 Eigenvalues --- 0.02156 0.02165 0.02166 0.02172 0.02199 Eigenvalues --- 0.02203 0.02212 0.02221 0.02231 0.02263 Eigenvalues --- 0.02264 0.02272 0.02283 0.02354 0.02484 Eigenvalues --- 0.02530 0.02552 0.02972 0.03902 0.04798 Eigenvalues --- 0.04874 0.05070 0.05424 0.05610 0.05695 Eigenvalues --- 0.06048 0.07066 0.07191 0.09279 0.12693 Eigenvalues --- 0.13325 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16009 0.16023 0.16223 Eigenvalues --- 0.17848 0.19333 0.20349 0.21999 0.22299 Eigenvalues --- 0.22682 0.22965 0.23094 0.23197 0.23508 Eigenvalues --- 0.23834 0.24001 0.24324 0.24697 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25050 0.25173 Eigenvalues --- 0.26061 0.27471 0.27757 0.28957 0.29281 Eigenvalues --- 0.29786 0.30522 0.32062 0.33721 0.34433 Eigenvalues --- 0.34464 0.34481 0.34605 0.34695 0.35044 Eigenvalues --- 0.35413 0.35416 0.35429 0.35497 0.35508 Eigenvalues --- 0.35518 0.35582 0.35725 0.35815 0.35859 Eigenvalues --- 0.35922 0.38766 0.41195 0.41416 0.42222 Eigenvalues --- 0.42784 0.43072 0.44702 0.45088 0.45143 Eigenvalues --- 0.46490 0.46568 0.47172 0.47318 0.47530 Eigenvalues --- 0.47829 0.47999 0.48129 0.48751 0.51668 Eigenvalues --- 0.52554 0.54583 0.54980 0.56971 0.58117 Eigenvalues --- 0.60678 0.64728 1.25593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-7.43365021D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.41503 0.76152 -0.11871 -0.43983 0.22146 RFO-DIIS coefs: 0.16052 Iteration 1 RMS(Cart)= 0.02586196 RMS(Int)= 0.00007499 Iteration 2 RMS(Cart)= 0.00017592 RMS(Int)= 0.00000530 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30713 0.00007 -0.00019 0.00068 0.00050 3.30763 R2 3.23549 -0.00003 -0.00005 -0.00007 -0.00012 3.23537 R3 2.55548 -0.00006 0.00003 -0.00013 -0.00009 2.55538 R4 2.53418 -0.00001 0.00002 -0.00006 -0.00004 2.53415 R5 2.65701 -0.00004 0.00002 -0.00010 -0.00008 2.65693 R6 1.84707 -0.00033 -0.00000 -0.00010 -0.00011 1.84696 R7 2.55392 -0.00013 -0.00001 -0.00006 -0.00006 2.55385 R8 2.73919 -0.00020 -0.00008 0.00002 -0.00006 2.73913 R9 2.53579 0.00011 -0.00002 0.00017 0.00015 2.53593 R10 2.45396 0.00021 -0.00002 0.00019 0.00018 2.45414 R11 2.60349 -0.00005 -0.00008 0.00024 0.00016 2.60365 R12 2.50157 -0.00007 -0.00002 -0.00004 -0.00006 2.50151 R13 2.50301 -0.00013 0.00002 -0.00013 -0.00011 2.50290 R14 2.55780 0.00016 0.00002 0.00005 0.00007 2.55786 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.94861 0.00051 -0.00144 0.00433 0.00288 2.95149 R17 2.92373 -0.00002 -0.00007 0.00025 0.00018 2.92390 R18 2.90213 -0.00039 0.00090 -0.00296 -0.00206 2.90007 R19 2.89541 -0.00027 0.00017 -0.00106 -0.00089 2.89453 R20 2.84578 0.00011 -0.00041 0.00073 0.00032 2.84610 R21 2.06785 0.00013 0.00012 -0.00005 0.00007 2.06792 R22 2.06533 0.00006 0.00022 -0.00008 0.00014 2.06547 R23 2.05935 -0.00009 -0.00023 0.00042 0.00019 2.05954 R24 2.63770 0.00001 0.00019 -0.00052 -0.00033 2.63737 R25 2.64016 -0.00005 0.00001 -0.00010 -0.00009 2.64007 R26 2.06192 -0.00006 0.00010 -0.00048 -0.00037 2.06155 R27 2.06556 -0.00006 -0.00004 -0.00014 -0.00018 2.06537 R28 2.06548 0.00003 -0.00001 -0.00002 -0.00002 2.06546 R29 2.61785 0.00004 0.00002 0.00000 0.00002 2.61788 R30 2.63007 -0.00001 0.00001 -0.00005 -0.00004 2.63002 R31 2.04864 0.00002 -0.00002 0.00008 0.00006 2.04870 R32 2.59607 -0.00003 0.00010 -0.00023 -0.00014 2.59593 R33 2.77843 -0.00004 0.00010 -0.00023 -0.00013 2.77830 R34 2.62132 -0.00002 -0.00004 0.00008 0.00004 2.62136 R35 2.04740 0.00000 0.00000 -0.00001 -0.00001 2.04739 R36 2.61975 0.00002 -0.00006 0.00020 0.00013 2.61988 R37 2.04875 0.00000 0.00000 -0.00001 -0.00000 2.04875 R38 2.04303 0.00001 -0.00002 0.00004 0.00002 2.04305 R39 2.04213 -0.00003 0.00003 -0.00013 -0.00010 2.04203 R40 2.65250 0.00007 -0.00004 0.00019 0.00015 2.65266 R41 2.65192 -0.00009 0.00009 -0.00032 -0.00023 2.65169 R42 2.04371 0.00000 0.00001 -0.00001 -0.00001 2.04370 R43 2.61727 -0.00001 -0.00000 -0.00000 -0.00001 2.61727 R44 2.05017 -0.00002 0.00002 -0.00004 -0.00002 2.05016 R45 2.61882 0.00002 0.00001 0.00001 0.00002 2.61884 R46 2.04854 0.00002 -0.00004 0.00005 0.00001 2.04855 R47 2.65166 0.00004 -0.00003 0.00010 0.00007 2.65173 R48 2.04985 0.00000 -0.00000 0.00001 0.00000 2.04985 R49 2.64970 -0.00004 0.00001 -0.00007 -0.00006 2.64964 R50 2.05012 -0.00001 0.00001 -0.00003 -0.00003 2.05010 R51 2.69967 0.00000 -0.00000 0.00001 0.00001 2.69967 A1 1.56304 0.00004 -0.00024 0.00054 0.00032 1.56336 A2 1.87009 -0.00035 -0.00008 -0.00013 -0.00021 1.86988 A3 2.09814 -0.00059 -0.00015 -0.00043 -0.00058 2.09756 A4 1.91043 0.00020 0.00006 0.00005 0.00011 1.91054 A5 2.27415 0.00039 0.00011 0.00035 0.00046 2.27462 A6 1.95688 0.00001 -0.00025 0.00036 0.00013 1.95701 A7 1.79351 -0.00015 0.00003 -0.00017 -0.00014 1.79337 A8 1.79184 -0.00002 0.00011 -0.00016 -0.00005 1.79178 A9 1.87402 0.00049 -0.00056 0.00087 0.00032 1.87433 A10 1.90530 -0.00038 -0.00064 0.00018 -0.00047 1.90484 A11 1.93173 -0.00022 0.00058 -0.00128 -0.00070 1.93102 A12 1.91751 -0.00005 -0.00231 0.00503 0.00271 1.92023 A13 1.90945 -0.00039 0.00070 -0.00125 -0.00055 1.90890 A14 1.92516 0.00054 0.00212 -0.00335 -0.00123 1.92393 A15 1.94258 0.00009 0.00066 -0.00060 0.00005 1.94264 A16 1.97424 -0.00038 -0.00149 -0.00053 -0.00201 1.97223 A17 1.85675 -0.00004 0.00008 -0.00060 -0.00052 1.85623 A18 1.91548 0.00042 -0.00068 0.00382 0.00314 1.91861 A19 1.89894 -0.00009 0.00110 -0.00162 -0.00053 1.89841 A20 1.87227 -0.00002 0.00047 -0.00073 -0.00026 1.87202 A21 1.94769 -0.00060 0.00052 -0.00168 -0.00116 1.94653 A22 1.89319 -0.00006 -0.00018 -0.00145 -0.00163 1.89157 A23 1.87613 0.00037 0.00046 0.00037 0.00083 1.87695 A24 1.89598 0.00015 -0.00069 0.00126 0.00058 1.89655 A25 1.94353 0.00030 0.00010 0.00165 0.00175 1.94528 A26 1.90642 -0.00016 -0.00022 -0.00024 -0.00046 1.90595 A27 2.14870 0.00003 0.00077 -0.00191 -0.00114 2.14756 A28 2.10559 -0.00012 -0.00046 0.00093 0.00046 2.10606 A29 2.02889 0.00009 -0.00031 0.00098 0.00067 2.02956 A30 1.92498 0.00005 0.00000 0.00039 0.00039 1.92537 A31 1.93138 0.00000 0.00001 0.00023 0.00024 1.93163 A32 1.92009 -0.00003 0.00003 -0.00050 -0.00047 1.91962 A33 1.89888 0.00002 -0.00006 0.00048 0.00042 1.89930 A34 1.89702 -0.00005 0.00001 -0.00062 -0.00062 1.89640 A35 1.89073 0.00000 0.00001 0.00000 0.00001 1.89074 A36 1.98188 -0.00010 0.00038 -0.00085 -0.00048 1.98139 A37 2.10615 0.00038 -0.00039 0.00283 0.00239 2.10854 A38 2.19480 -0.00028 0.00027 -0.00219 -0.00196 2.19284 A39 2.08309 0.00003 0.00029 -0.00065 -0.00037 2.08272 A40 2.04162 0.00002 -0.00038 0.00103 0.00064 2.04227 A41 2.15847 -0.00006 0.00009 -0.00037 -0.00028 2.15819 A42 2.13467 -0.00005 0.00023 -0.00070 -0.00047 2.13421 A43 2.05638 -0.00001 -0.00018 0.00042 0.00024 2.05662 A44 2.09210 0.00007 -0.00005 0.00028 0.00023 2.09233 A45 1.99996 0.00004 -0.00005 0.00027 0.00023 2.00018 A46 2.07724 0.00002 0.00008 0.00040 0.00049 2.07773 A47 2.20598 -0.00006 -0.00004 -0.00067 -0.00071 2.20527 A48 2.04875 -0.00002 0.00008 -0.00020 -0.00013 2.04862 A49 2.11016 0.00003 -0.00002 0.00010 0.00008 2.11024 A50 2.12427 -0.00001 -0.00006 0.00010 0.00005 2.12432 A51 2.06646 0.00000 -0.00001 0.00002 0.00001 2.06647 A52 2.12101 0.00000 0.00000 -0.00001 -0.00001 2.12100 A53 2.09572 -0.00001 0.00001 -0.00001 0.00000 2.09572 A54 1.92705 -0.00012 -0.00011 0.00005 -0.00006 1.92699 A55 2.14412 0.00011 0.00010 -0.00001 0.00009 2.14421 A56 2.21199 0.00001 0.00001 -0.00004 -0.00003 2.21196 A57 1.92299 0.00002 0.00016 -0.00036 -0.00021 1.92278 A58 2.10577 -0.00003 -0.00009 0.00022 0.00014 2.10591 A59 2.25443 0.00001 -0.00008 0.00015 0.00007 2.25450 A60 2.06905 -0.00001 0.00004 -0.00013 -0.00009 2.06896 A61 2.08501 -0.00002 0.00005 -0.00015 -0.00010 2.08491 A62 2.12912 0.00003 -0.00009 0.00027 0.00019 2.12931 A63 2.12488 0.00011 -0.00018 0.00031 0.00013 2.12501 A64 2.08642 -0.00010 0.00021 -0.00031 -0.00009 2.08632 A65 2.07189 -0.00002 -0.00003 -0.00000 -0.00003 2.07185 A66 2.00191 0.00010 -0.00009 0.00024 0.00015 2.00206 A67 2.12307 -0.00005 0.00005 -0.00014 -0.00009 2.12297 A68 2.15820 -0.00005 0.00004 -0.00010 -0.00005 2.15815 A69 2.10998 -0.00001 0.00003 -0.00004 -0.00001 2.10997 A70 2.10165 0.00004 -0.00003 0.00018 0.00016 2.10180 A71 2.07156 -0.00003 -0.00000 -0.00015 -0.00015 2.07141 A72 2.11061 0.00003 -0.00001 0.00008 0.00008 2.11069 A73 2.07389 0.00000 0.00001 0.00009 0.00010 2.07399 A74 2.09869 -0.00004 -0.00001 -0.00017 -0.00018 2.09851 A75 2.09132 0.00000 0.00001 -0.00003 -0.00002 2.09130 A76 2.09856 -0.00001 -0.00001 -0.00001 -0.00002 2.09854 A77 2.09330 0.00000 -0.00000 0.00004 0.00004 2.09334 A78 2.09057 -0.00000 0.00001 -0.00001 -0.00000 2.09057 A79 2.09966 -0.00000 0.00001 -0.00004 -0.00003 2.09962 A80 2.09295 0.00001 -0.00001 0.00005 0.00003 2.09299 A81 2.09201 -0.00001 -0.00001 -0.00001 -0.00002 2.09199 A82 2.09503 0.00000 0.00000 -0.00002 -0.00002 2.09502 A83 2.09614 0.00000 0.00000 0.00003 0.00003 2.09618 A84 3.14168 0.00000 -0.00057 0.00116 0.00059 3.14226 A85 3.14073 0.00004 0.00044 -0.00001 0.00043 3.14116 D1 0.00821 -0.00008 -0.00305 0.00380 0.00075 0.00896 D2 3.12276 -0.00012 0.00297 -0.00412 -0.00112 3.12164 D3 -0.00503 0.00007 0.00228 -0.00225 0.00004 -0.00500 D4 3.13515 0.00005 0.00091 0.00054 0.00145 3.13660 D5 -2.79547 -0.00035 0.00027 -0.00756 -0.00729 -2.80277 D6 -0.71752 -0.00033 -0.00317 -0.00096 -0.00413 -0.72166 D7 1.40464 -0.00004 -0.00058 -0.00584 -0.00642 1.39822 D8 3.11178 0.00000 -0.00021 0.00047 0.00026 3.11204 D9 -0.00041 -0.00001 -0.00095 0.00147 0.00052 0.00012 D10 -0.98513 0.00013 0.00048 -0.00053 -0.00004 -0.98517 D11 1.10291 -0.00009 -0.00016 -0.00092 -0.00108 1.10182 D12 -3.12090 -0.00011 -0.00027 -0.00178 -0.00205 -3.12295 D13 2.12011 0.00014 0.00140 -0.00178 -0.00039 2.11973 D14 -2.07504 -0.00009 0.00075 -0.00218 -0.00143 -2.07646 D15 -0.01566 -0.00010 0.00065 -0.00303 -0.00239 -0.01805 D16 -0.00465 0.00002 0.00105 -0.00156 -0.00051 -0.00516 D17 -3.13929 0.00001 0.00042 -0.00053 -0.00012 -3.13941 D18 -3.11292 0.00003 0.00022 -0.00040 -0.00018 -3.11311 D19 0.03562 0.00001 -0.00041 0.00062 0.00021 0.03583 D20 -0.00891 0.00007 0.00290 -0.00422 -0.00132 -0.01023 D21 -3.12185 0.00009 -0.00353 0.00409 0.00058 -3.12127 D22 0.00499 -0.00001 -0.00110 0.00248 0.00138 0.00637 D23 -3.13492 -0.00003 -0.00118 0.00099 -0.00019 -3.13511 D24 0.00539 0.00000 0.00057 -0.00096 -0.00039 0.00501 D25 -3.14071 -0.00000 0.00027 -0.00054 -0.00028 -3.14099 D26 0.00737 -0.00002 -0.00065 0.00090 0.00025 0.00762 D27 -3.14151 -0.00000 0.00002 -0.00018 -0.00016 3.14152 D28 -0.00809 0.00001 0.00003 0.00007 0.00009 -0.00799 D29 3.13812 0.00001 0.00034 -0.00036 -0.00002 3.13810 D30 -0.93584 -0.00008 0.00680 -0.00016 0.00663 -0.92920 D31 1.23028 0.00026 0.00525 0.00405 0.00931 1.23959 D32 -3.00183 0.00001 0.00508 0.00248 0.00755 -2.99428 D33 -3.00593 0.00011 0.00918 -0.00367 0.00550 -3.00042 D34 -0.83980 0.00046 0.00764 0.00054 0.00818 -0.83163 D35 1.21127 0.00020 0.00746 -0.00103 0.00642 1.21769 D36 1.16145 -0.00028 0.00757 -0.00190 0.00566 1.16712 D37 -2.95561 0.00006 0.00603 0.00231 0.00834 -2.94727 D38 -0.90454 -0.00019 0.00585 0.00074 0.00658 -0.89796 D39 1.16957 -0.00053 -0.01045 -0.00383 -0.01427 1.15530 D40 -0.91682 -0.00018 -0.01010 -0.00182 -0.01192 -0.92875 D41 -3.01702 -0.00026 -0.00945 -0.00337 -0.01282 -3.02984 D42 -3.06291 -0.00018 -0.01284 0.00025 -0.01259 -3.07550 D43 1.13388 0.00016 -0.01249 0.00225 -0.01024 1.12364 D44 -0.96632 0.00008 -0.01184 0.00071 -0.01113 -0.97745 D45 -0.95656 -0.00035 -0.01210 -0.00021 -0.01231 -0.96888 D46 -3.04295 -0.00001 -0.01176 0.00179 -0.00996 -3.05292 D47 1.14003 -0.00009 -0.01110 0.00025 -0.01085 1.12917 D48 -3.08265 -0.00012 -0.01357 -0.00165 -0.01522 -3.09787 D49 0.06138 -0.00001 -0.01233 -0.00104 -0.01337 0.04801 D50 1.13895 -0.00035 -0.01366 -0.00118 -0.01485 1.12410 D51 -2.00021 -0.00023 -0.01243 -0.00057 -0.01300 -2.01321 D52 -0.97222 -0.00038 -0.01259 -0.00449 -0.01708 -0.98930 D53 2.17180 -0.00027 -0.01135 -0.00387 -0.01523 2.15658 D54 1.11968 0.00001 -0.00136 0.00220 0.00083 1.12051 D55 -0.98236 -0.00004 -0.00130 0.00119 -0.00011 -0.98247 D56 -3.07106 -0.00003 -0.00133 0.00136 0.00002 -3.07104 D57 -1.07933 0.00013 0.00059 0.00048 0.00107 -1.07826 D58 3.10182 0.00007 0.00066 -0.00054 0.00013 3.10194 D59 1.01311 0.00008 0.00062 -0.00036 0.00026 1.01338 D60 -3.12306 -0.00004 -0.00022 0.00013 -0.00009 -3.12315 D61 1.05809 -0.00010 -0.00015 -0.00088 -0.00104 1.05705 D62 -1.03061 -0.00008 -0.00019 -0.00071 -0.00090 -1.03152 D63 1.92719 -0.00014 0.01111 0.00309 0.01419 1.94138 D64 -1.24495 -0.00017 0.01794 -0.00582 0.01211 -1.23284 D65 -2.17513 0.00003 0.01033 0.00487 0.01520 -2.15993 D66 0.93592 -0.00001 0.01716 -0.00404 0.01312 0.94904 D67 -0.11477 0.00014 0.01153 0.00460 0.01613 -0.09864 D68 2.99628 0.00011 0.01837 -0.00432 0.01405 3.01033 D69 -0.00180 -0.00011 -0.00080 0.00075 -0.00004 -0.00184 D70 3.14013 0.00005 0.00067 0.00013 0.00079 3.14092 D71 3.13746 -0.00023 -0.00198 0.00016 -0.00182 3.13564 D72 -0.00380 -0.00007 -0.00052 -0.00046 -0.00098 -0.00478 D73 -3.14116 -0.00003 -0.00064 0.00019 -0.00044 3.14158 D74 0.00924 -0.00009 -0.00121 0.00025 -0.00097 0.00827 D75 0.00271 0.00008 0.00052 0.00077 0.00129 0.00400 D76 -3.13008 0.00002 -0.00006 0.00082 0.00077 -3.12931 D77 -3.13942 0.00017 0.00160 -0.00057 0.00103 -3.13839 D78 0.00261 0.00013 0.00123 -0.00045 0.00078 0.00338 D79 0.00185 0.00001 0.00017 0.00004 0.00021 0.00206 D80 -3.13931 -0.00003 -0.00020 0.00016 -0.00005 -3.13936 D81 0.00021 -0.00005 -0.00017 -0.00066 -0.00083 -0.00062 D82 -3.14024 -0.00004 -0.00027 -0.00027 -0.00054 -3.14078 D83 3.13282 0.00002 0.00041 -0.00071 -0.00029 3.13253 D84 -0.00762 0.00002 0.00031 -0.00033 -0.00001 -0.00764 D85 0.00128 -0.00005 -0.00121 0.00043 -0.00078 0.00049 D86 -3.13875 -0.00003 0.00031 -0.00266 -0.00235 -3.14110 D87 3.14104 -0.00003 -0.00112 0.00204 0.00092 -3.14122 D88 0.00101 -0.00002 0.00040 -0.00105 -0.00065 0.00037 D89 -3.08545 0.00003 -0.00261 0.00354 0.00093 -3.08452 D90 0.05705 0.00003 -0.00280 0.00396 0.00115 0.05820 D91 0.05805 0.00002 -0.00270 0.00187 -0.00084 0.05721 D92 -3.08264 0.00001 -0.00290 0.00228 -0.00062 -3.08326 D93 -3.14131 -0.00001 -0.00001 -0.00012 -0.00013 -3.14144 D94 0.00137 0.00003 0.00022 0.00010 0.00031 0.00168 D95 -0.00015 0.00003 0.00037 -0.00024 0.00013 -0.00002 D96 -3.14066 0.00007 0.00059 -0.00002 0.00057 -3.14009 D97 3.14033 0.00003 0.00001 0.00042 0.00043 3.14076 D98 -0.00235 -0.00001 -0.00021 0.00020 -0.00001 -0.00237 D99 -0.00239 0.00002 0.00011 0.00004 0.00015 -0.00224 D100 3.13811 -0.00002 -0.00011 -0.00018 -0.00029 3.13782 D101 -3.13889 0.00000 -0.00046 0.00116 0.00070 -3.13819 D102 0.00626 0.00002 -0.00080 0.00176 0.00095 0.00721 D103 0.00180 0.00001 -0.00027 0.00075 0.00048 0.00228 D104 -3.13623 0.00002 -0.00061 0.00135 0.00073 -3.13550 D105 3.13937 -0.00000 0.00055 -0.00124 -0.00069 3.13868 D106 -0.00026 -0.00000 0.00038 -0.00115 -0.00077 -0.00103 D107 -0.00135 -0.00001 0.00036 -0.00084 -0.00047 -0.00182 D108 -3.14097 -0.00001 0.00019 -0.00075 -0.00056 -3.14153 D109 -0.00117 -0.00000 -0.00004 0.00002 -0.00002 -0.00119 D110 -3.14112 0.00001 -0.00009 0.00019 0.00011 -3.14101 D111 3.13693 -0.00001 0.00030 -0.00057 -0.00027 3.13666 D112 -0.00302 -0.00001 0.00025 -0.00039 -0.00014 -0.00316 D113 0.00027 -0.00000 -0.00015 0.00016 0.00001 0.00027 D114 -3.14036 -0.00000 -0.00024 0.00043 0.00020 -3.14016 D115 3.13986 0.00000 0.00003 0.00006 0.00009 3.13995 D116 -0.00076 0.00000 -0.00006 0.00034 0.00028 -0.00048 D117 0.00006 -0.00001 0.00026 -0.00071 -0.00045 -0.00040 D118 -3.14080 -0.00001 0.00032 -0.00105 -0.00074 -3.14154 D119 3.14001 -0.00001 0.00031 -0.00089 -0.00058 3.13943 D120 -0.00085 -0.00002 0.00037 -0.00123 -0.00086 -0.00171 D121 0.00039 0.00001 -0.00017 0.00063 0.00046 0.00085 D122 3.14125 0.00001 -0.00022 0.00097 0.00074 -3.14119 D123 3.14102 0.00001 -0.00008 0.00035 0.00027 3.14129 D124 -0.00131 0.00001 -0.00014 0.00069 0.00056 -0.00075 Item Value Threshold Converged? Maximum Force 0.000599 0.000002 NO RMS Force 0.000150 0.000001 NO Maximum Displacement 0.128239 0.000006 NO RMS Displacement 0.025893 0.000004 NO Predicted change in Energy=-3.047090D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.772014 -1.621059 2.556986 2 9 0 -3.577535 -1.271989 1.665503 3 9 0 -6.947828 -1.295207 -1.580480 4 8 0 -0.921408 0.484387 -1.182070 5 7 0 -2.333536 2.043260 0.858660 6 7 0 1.548654 -0.732498 0.282759 7 7 0 -2.044221 2.822032 -0.207270 8 7 0 -3.802464 3.665819 0.923666 9 7 0 8.523926 1.830635 -1.374181 10 6 0 -1.597723 -0.117387 -0.106307 11 6 0 -0.844751 -1.442229 0.236104 12 6 0 -1.567955 0.838406 1.110081 13 6 0 -3.047531 -0.440886 -0.491743 14 6 0 -0.682126 -2.326405 -1.004034 15 6 0 0.496996 -1.207356 0.878643 16 6 0 -3.966070 -0.996959 0.399811 17 6 0 -3.514308 -0.189427 -1.784291 18 6 0 2.634109 -0.656484 1.127934 19 6 0 -5.277458 -1.293233 0.065752 20 6 0 -4.821860 -0.469601 -2.170000 21 6 0 -3.383591 2.558128 1.516798 22 6 0 2.395082 -1.097279 2.406856 23 6 0 -5.682986 -1.017758 -1.231895 24 6 0 3.906032 -0.130886 0.610741 25 6 0 -2.955379 3.778840 -0.126003 26 6 0 5.065079 -0.091085 1.401607 27 6 0 3.972361 0.347097 -0.706888 28 6 0 6.253061 0.411603 0.897404 29 6 0 5.155347 0.851927 -1.222850 30 6 0 6.305394 0.887707 -0.421556 31 6 0 7.528407 1.407129 -0.946298 32 1 0 -1.466254 -1.970099 0.965880 33 1 0 -0.531065 1.123476 1.305645 34 1 0 -1.983378 0.364855 1.999448 35 1 0 -0.049790 -1.830979 -1.742152 36 1 0 -1.653912 -2.537851 -1.457309 37 1 0 -0.217904 -3.276415 -0.727245 38 1 0 -1.180009 1.426851 -1.193816 39 1 0 -2.818247 0.231663 -2.500889 40 1 0 -5.953980 -1.722942 0.794786 41 1 0 -5.170956 -0.270130 -3.176840 42 1 0 -3.796338 2.105991 2.407903 43 1 0 3.068809 -1.142009 3.250527 44 1 0 -3.000657 4.581953 -0.848886 45 1 0 5.046672 -0.458567 2.422203 46 1 0 3.078427 0.317354 -1.319389 47 1 0 7.142534 0.436826 1.517770 48 1 0 5.194687 1.220025 -2.242598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453670 0.000000 3 F 8.764745 4.679296 0.000000 4 O 4.613147 4.271832 6.296302 0.000000 5 N 5.094702 3.631723 6.195680 2.930660 0.000000 6 N 2.562190 5.336745 8.716565 3.118933 4.807067 7 N 5.942504 4.755980 6.548490 2.770475 1.351441 8 N 7.179462 4.998287 6.385596 4.780808 2.189674 9 N 9.352027 12.857345 15.785709 9.542726 11.086716 10 C 3.869084 2.896908 5.673100 1.405988 2.478100 11 C 2.834150 3.088733 6.369391 2.393521 3.840923 12 C 3.690252 2.966593 6.382354 2.407760 1.449483 13 C 5.027572 2.371782 4.138542 2.419314 2.916223 14 C 3.910614 4.076962 6.376102 2.826571 5.028992 15 C 1.750321 4.150317 7.840944 3.020000 4.310315 16 C 5.243315 1.352250 3.591849 3.737205 3.481184 17 C 6.266483 3.616216 3.612941 2.745874 3.655722 18 C 2.537714 6.265170 9.977824 4.390832 5.660267 19 C 6.550560 2.334393 2.345254 4.867460 4.519686 20 C 7.413614 4.111357 2.355610 4.135169 4.656072 21 C 5.984702 3.837907 6.094678 4.200790 1.341958 22 C 1.712085 6.020987 10.160117 5.136260 5.883853 23 C 7.509103 3.590609 1.341012 4.993150 4.995905 24 C 3.978763 7.643194 11.133884 5.186223 6.612154 25 C 7.088780 5.395132 6.618240 4.013196 2.090092 26 C 4.701716 8.726910 12.435943 6.545578 7.719439 27 C 4.976820 8.077786 11.077493 4.918701 6.715076 28 C 6.076825 10.003254 13.539445 7.470108 8.740335 29 C 6.294158 9.440171 12.297354 6.087996 7.863544 30 C 6.766381 10.329201 13.481695 7.277892 8.809391 31 C 8.190957 11.719264 14.739952 8.503318 10.045918 32 H 2.768264 2.331167 6.081701 3.306818 4.107399 33 H 3.285779 3.892138 7.440067 2.597986 2.072366 34 H 3.441931 2.309138 6.341723 3.356207 2.059382 35 H 4.382011 4.936555 6.920702 2.536598 5.195137 36 H 4.779142 3.880037 5.439198 3.121897 5.178048 37 H 3.808716 4.585858 7.067183 3.852974 5.940533 38 H 5.212357 4.605169 6.389588 0.977369 2.433771 39 H 6.473381 4.494031 4.497991 2.324038 3.847518 40 H 6.953756 2.570797 2.610092 5.840124 5.224555 41 H 8.367835 5.195286 2.599312 4.754688 5.448668 42 H 5.897709 3.465513 6.116145 4.876754 2.131638 43 H 2.446580 6.833966 11.121830 6.181821 6.712101 44 H 8.019375 6.397154 7.117331 4.606987 3.131409 45 H 4.431959 8.695471 12.672390 7.035477 7.948036 46 H 4.909508 7.465750 10.158460 4.005675 6.083748 47 H 6.774834 10.856415 14.530567 8.504032 9.633844 48 H 7.118132 9.921455 12.417949 6.250800 8.183499 6 7 8 9 10 6 N 0.000000 7 N 5.077752 0.000000 8 N 6.956323 2.254421 0.000000 9 N 7.613772 10.678496 12.672328 0.000000 10 C 3.229462 2.974851 4.498264 10.385089 0.000000 11 C 2.496855 4.451879 5.942471 10.053694 1.561863 12 C 3.586845 2.428377 3.608608 10.440409 1.547264 13 C 4.670097 3.425520 4.408893 11.825275 1.534652 14 C 3.028656 5.384844 7.025617 10.107887 2.554211 15 C 1.298673 4.885996 6.498863 8.873343 2.558516 16 C 5.522303 4.318187 4.694964 12.928354 2.576600 17 C 5.495563 3.703652 4.720063 12.213432 2.548356 18 C 1.377792 5.980770 7.755869 6.865587 4.440988 19 C 6.852541 5.240589 5.244408 14.223578 3.866868 20 C 6.831441 4.733121 5.264185 13.565928 3.844209 21 C 6.056246 2.199083 1.324477 12.275014 3.603079 22 C 2.315447 6.473180 7.955912 7.773780 4.818575 23 C 7.394063 5.388363 5.488051 14.490339 4.332088 24 C 2.454942 6.692860 8.598477 5.395593 5.550285 25 C 6.387924 1.323743 1.353563 11.710162 4.126040 26 C 3.745461 7.849643 9.642411 4.833387 6.831356 27 C 2.831834 6.524889 8.609329 4.833519 5.621591 28 C 4.880389 8.710646 10.569021 3.511493 7.932343 29 C 4.217285 7.533026 9.631609 3.511139 6.913045 30 C 5.074219 8.573424 10.568649 2.592006 7.973008 31 C 6.468851 9.704809 11.704149 1.163400 9.290640 32 H 3.329862 4.967378 6.101085 10.941899 2.144623 33 H 2.969203 2.731967 4.160706 9.469657 2.161275 34 H 4.077555 3.303184 3.919534 11.132534 2.194423 35 H 2.803917 5.290003 7.169655 9.330135 2.829927 36 H 4.067379 5.517544 6.983613 11.076054 2.772546 37 H 3.257660 6.387242 7.985562 10.144953 3.502702 38 H 3.780035 1.914854 4.046478 9.714007 1.934382 39 H 5.267650 3.545394 4.948706 11.509608 2.710266 40 H 7.585029 6.078415 5.803825 15.064598 4.729350 41 H 7.572039 5.306250 5.846248 13.971850 4.713756 42 H 6.414218 3.228275 2.153152 12.890651 4.012302 43 H 3.359496 7.335738 8.703096 7.744859 5.839067 44 H 7.086624 2.103274 2.150381 11.860088 4.960186 45 H 4.109549 8.243617 9.877418 5.634206 7.117426 46 H 2.451382 5.809625 7.974345 5.652122 4.850458 47 H 5.846713 9.646835 11.426825 3.494901 8.907124 48 H 4.845960 7.688353 9.846617 3.494399 7.244946 11 12 13 14 15 11 C 0.000000 12 C 2.547185 0.000000 13 C 2.526794 2.528156 0.000000 14 C 1.531718 3.907711 3.068023 0.000000 15 C 1.506090 2.915944 3.876739 2.487382 0.000000 16 C 3.157166 3.102257 1.395636 3.810840 4.493607 17 C 3.574639 3.636223 1.397066 3.632730 4.921174 18 C 3.676306 4.460085 5.911926 4.281511 2.221004 19 C 4.438481 4.403966 2.451504 4.830007 5.832022 20 C 4.748972 4.801844 2.442461 4.684506 6.174846 21 C 4.908028 2.533653 3.625088 6.124637 5.444729 22 C 3.915057 4.597191 6.201191 4.755432 2.439321 23 C 5.073826 5.085634 2.797540 5.174271 6.533184 24 C 4.942663 5.581523 7.047241 5.336572 3.584981 25 C 5.643175 3.478362 4.236549 6.573632 6.147386 26 C 6.173336 6.704185 8.337960 6.619225 4.731484 27 C 5.224509 5.851313 7.067255 5.375887 4.124124 28 C 7.365660 7.835540 9.442324 7.694736 5.979437 29 C 6.587327 7.116568 8.336251 6.650245 5.509732 30 C 7.548887 8.021095 9.447078 7.713315 6.310095 31 C 8.923379 9.343231 10.745802 9.019727 7.720537 32 H 1.094297 2.814042 2.638863 2.149971 2.108017 33 H 2.797349 1.093002 3.465608 4.154410 2.583025 34 H 2.769730 1.089862 2.826247 4.237576 3.143296 35 H 2.167162 4.191143 3.533035 1.090924 2.748899 36 H 2.173196 4.242404 2.696619 1.092948 3.442861 37 H 2.164537 4.704270 4.012789 1.092992 2.714951 38 H 3.223148 2.409297 2.732945 3.790888 3.747863 39 H 3.766661 3.869169 2.131094 3.653396 4.948015 40 H 5.147343 5.088922 3.427284 5.602889 6.472090 41 H 5.633653 5.708604 3.427512 5.394344 7.032141 42 H 5.100827 2.873466 3.931315 6.402013 5.634680 43 H 4.949023 5.477511 7.204566 5.794273 3.499189 44 H 6.489676 4.461427 5.035738 7.288694 6.980976 45 H 6.360463 6.867103 8.602762 6.931598 4.862388 46 H 4.572419 5.269031 6.227944 4.607675 3.717508 47 H 8.304832 8.729266 10.423336 8.672960 6.875681 48 H 7.050274 7.557739 8.588264 6.974821 6.140246 16 17 18 19 20 16 C 0.000000 17 C 2.372024 0.000000 18 C 6.648944 6.819254 0.000000 19 C 1.385320 2.783837 8.007907 0.000000 20 C 2.759422 1.391747 8.154922 2.425805 0.000000 21 C 3.771682 4.296899 6.833569 4.530480 4.982795 22 C 6.671024 7.301425 1.373709 8.024153 8.568888 23 C 2.368691 2.386302 8.652940 1.387166 1.386382 24 C 7.922409 7.797503 1.470214 9.272786 9.166425 25 C 4.909809 4.336988 7.244780 5.581643 5.070594 26 C 9.131586 9.152350 2.510815 10.497512 10.519088 27 C 8.127113 7.582801 2.482874 9.425859 8.952430 28 C 10.327744 10.146636 3.780313 11.685503 11.525596 29 C 9.447309 8.750003 3.762729 10.728729 10.108817 30 C 10.475189 9.972152 4.273614 11.796458 11.345268 31 C 11.820096 11.188958 5.702201 13.126553 12.551839 32 H 2.741627 3.863775 4.308691 3.974124 4.831701 33 H 4.137154 4.491232 3.635679 5.468644 5.747080 34 H 2.888675 4.119182 4.808727 4.164061 5.112494 35 H 4.541019 3.833973 4.101237 5.557536 4.980869 36 H 3.342053 3.013815 5.348846 4.122970 3.849867 37 H 4.529341 4.638223 4.294147 5.491898 5.581770 38 H 4.022019 2.899994 4.927302 5.076855 4.220491 39 H 3.352770 1.084126 6.609489 3.867903 2.148423 40 H 2.152869 3.867210 8.660461 1.083431 3.412114 41 H 3.843496 2.165684 8.921849 3.401836 1.084151 42 H 3.699938 4.787795 7.114790 4.385671 5.351875 43 H 7.591913 8.342316 2.220383 8.934530 9.596713 44 H 5.797889 4.889263 7.943527 6.366961 5.529948 45 H 9.252538 9.542401 2.744953 10.622485 10.884685 46 H 7.369397 6.628508 2.671173 8.621683 7.984821 47 H 11.256405 11.174259 4.655448 12.623694 12.552608 48 H 9.788606 8.834206 4.630154 11.014117 10.158312 21 22 23 24 25 21 C 0.000000 22 C 6.895453 0.000000 23 C 5.062558 8.860136 0.000000 24 C 7.822426 2.538290 9.804648 0.000000 25 C 2.091004 7.669377 5.627627 7.931439 0.000000 26 C 8.855034 3.025200 11.104727 1.403725 9.035357 27 C 7.996466 3.777491 9.765459 1.403216 7.752927 28 C 9.892234 4.408988 12.208448 2.425905 9.858044 29 C 9.128540 4.959156 10.998421 2.426678 8.692167 30 C 10.021175 5.218297 12.165883 2.803588 9.706077 31 C 11.245593 6.623197 13.435124 4.232194 10.779967 32 H 4.948185 4.212854 4.849536 5.689489 6.038212 33 H 3.199956 3.834939 6.129134 4.663062 3.870126 34 H 2.646506 4.634084 5.102969 6.071196 4.137344 35 H 6.403066 4.871343 5.714420 4.906623 6.521078 36 H 6.148667 5.779393 4.312184 6.401819 6.585346 37 H 7.007082 4.625896 5.934924 5.356436 7.591567 38 H 3.671920 5.667217 5.123901 5.617008 3.134329 39 H 4.676950 7.282229 3.373148 7.418195 4.270990 40 H 5.045371 8.526257 2.162906 9.989412 6.333172 41 H 5.764023 9.439638 2.145678 9.836507 5.532680 42 H 1.081137 6.970984 5.154161 8.219484 3.150606 43 H 7.637427 1.080596 9.833690 2.948182 8.479773 44 H 3.136713 8.483368 6.220799 8.487857 1.081481 45 H 8.999419 2.727475 11.348599 2.165602 9.406477 46 H 7.404235 4.043890 8.862987 2.147382 7.057824 47 H 10.737748 5.067766 13.197364 3.408803 10.762848 48 H 9.460995 5.901280 11.151366 3.409858 8.800630 26 27 28 29 30 26 C 0.000000 27 C 2.414910 0.000000 28 C 1.384997 2.789176 0.000000 29 C 2.790196 1.385830 2.427826 0.000000 30 C 2.412538 2.411787 1.403235 1.402127 0.000000 31 C 3.718238 3.718393 2.452920 2.452783 1.428606 32 H 6.810203 6.143784 8.078676 7.523294 8.395864 33 H 5.727233 4.993386 6.833578 6.229149 7.055209 34 H 7.088445 6.541819 8.309971 7.847409 8.650918 35 H 6.250787 4.689721 7.191826 5.878869 7.037300 36 H 7.700968 6.367182 8.761517 7.609965 8.726843 37 H 6.525967 5.539726 7.623276 6.794163 7.745112 38 H 6.931196 5.286765 7.788097 6.361455 7.544423 39 H 8.802300 7.024537 9.688622 8.099155 9.380557 40 H 11.155754 10.250480 12.392686 11.580930 12.593142 41 H 11.214752 9.491147 12.147937 10.569277 11.859122 42 H 9.185015 8.552679 10.302572 9.741032 10.561015 43 H 2.916854 4.323768 4.253276 5.323581 5.299002 44 H 9.589479 8.159482 10.299157 8.976265 10.021609 45 H 1.084895 3.405063 2.130160 3.874999 3.388776 46 H 3.393734 1.084048 3.873158 2.146785 3.397753 47 H 2.146625 3.873906 1.084736 3.410604 2.159880 48 H 3.875053 2.148136 3.410764 1.084864 2.158773 31 32 33 34 35 31 C 0.000000 32 H 9.796225 0.000000 33 H 8.372980 3.249650 0.000000 34 H 10.011884 2.605320 1.779349 0.000000 35 H 8.279360 3.059275 4.271944 4.749740 0.000000 36 H 10.006947 2.495878 4.722290 4.525862 1.775954 37 H 9.054772 2.476189 4.856928 4.879611 1.774143 38 H 8.711955 4.035529 2.600091 3.459794 3.491636 39 H 10.528615 4.323671 4.529486 4.579059 3.534760 40 H 13.950036 4.497783 6.145819 4.644975 6.427067 41 H 13.002397 5.811785 6.600258 6.112104 5.542645 42 H 11.831692 4.911540 3.583618 2.546608 6.838078 43 H 6.633209 5.145108 4.676973 5.418527 5.926819 44 H 10.997735 6.969731 4.764656 5.189583 7.115563 45 H 4.581117 6.842792 5.904296 7.090723 6.723042 46 H 4.596644 5.577546 4.535313 6.053000 3.818351 47 H 2.676195 8.955952 7.707178 9.138898 8.215811 48 H 2.676126 8.052288 6.736734 8.381580 6.087988 36 37 38 39 40 36 H 0.000000 37 H 1.772171 0.000000 38 H 4.001609 4.823281 0.000000 39 H 3.180400 4.713195 2.412620 0.000000 40 H 4.922052 6.134528 6.055290 4.951240 0.000000 41 H 4.524261 6.290547 4.768625 2.498788 4.300885 42 H 6.410548 7.183637 4.503198 5.344718 4.681698 43 H 6.812943 5.583980 6.663608 8.344051 9.369038 44 H 7.271555 8.337413 3.659017 4.656974 7.153704 45 H 8.016974 6.750930 7.443249 9.304312 11.192028 46 H 5.528675 4.912393 4.402389 6.014487 9.498259 47 H 9.750757 8.544254 8.808948 10.742852 13.293080 48 H 7.851218 7.197944 6.463704 8.077790 11.923906 41 42 43 44 45 41 H 0.000000 42 H 6.222932 0.000000 43 H 10.486417 7.641319 0.000000 44 H 5.802782 4.167754 9.295554 0.000000 45 H 11.652670 9.207388 2.250590 10.043225 0.000000 46 H 8.476295 8.022114 4.797287 7.440661 4.298320 47 H 13.197014 11.101232 4.700042 11.210149 2.452012 48 H 10.513796 10.161231 6.346099 8.967087 4.959834 46 47 48 46 H 0.000000 47 H 4.957893 0.000000 48 H 2.479049 4.306724 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2735694 0.0624830 0.0595414 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.0070296758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.001973 -0.002248 0.000627 Rot= 1.000000 -0.000312 -0.000019 -0.000232 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 350 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 3.95D-15 for 373 237. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20942497 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000168972 0.000198181 0.000018974 2 9 -0.000121509 -0.000083553 -0.000053871 3 9 -0.000026598 -0.000004145 -0.000009928 4 8 0.000082540 -0.000152444 -0.000014841 5 7 -0.000076859 -0.000042055 -0.000068160 6 7 0.000352244 0.000263590 0.000045665 7 7 -0.000040311 0.000208388 0.000121675 8 7 0.000001843 0.000001009 -0.000022784 9 7 0.000015700 -0.000008770 0.000012599 10 6 -0.000069872 0.000198559 -0.000057412 11 6 0.000276062 -0.000287137 -0.000146896 12 6 0.000278298 -0.000177448 0.000147391 13 6 0.000028887 -0.000056220 -0.000158149 14 6 -0.000060099 0.000221613 0.000127930 15 6 -0.000228178 -0.000126134 0.000247260 16 6 -0.000100598 -0.000036942 0.000103189 17 6 -0.000017504 -0.000026040 0.000013514 18 6 -0.000007759 -0.000183185 -0.000181829 19 6 -0.000019269 -0.000003731 0.000028331 20 6 -0.000047749 -0.000008689 0.000030511 21 6 0.000051159 0.000045515 0.000002772 22 6 -0.000093934 -0.000082060 -0.000104612 23 6 0.000053463 0.000005484 -0.000002366 24 6 -0.000029768 0.000060482 0.000036580 25 6 -0.000069502 0.000001580 -0.000051010 26 6 0.000039526 0.000004997 -0.000002118 27 6 -0.000011669 -0.000013708 0.000043528 28 6 -0.000035536 -0.000013193 0.000021872 29 6 0.000045908 0.000026700 -0.000013485 30 6 0.000004731 0.000000610 -0.000017273 31 6 -0.000028351 0.000014363 -0.000036611 32 1 -0.000038526 0.000137308 -0.000008522 33 1 0.000024354 -0.000064290 0.000042967 34 1 0.000093994 0.000031551 -0.000046362 35 1 0.000053507 0.000009237 -0.000072885 36 1 -0.000027062 0.000014084 0.000026270 37 1 0.000010021 -0.000070402 0.000008561 38 1 0.000008102 0.000036104 0.000034224 39 1 -0.000035095 -0.000033039 0.000005767 40 1 -0.000027083 -0.000006857 -0.000019452 41 1 -0.000023243 0.000001282 0.000003048 42 1 0.000019722 0.000008337 -0.000000870 43 1 -0.000031514 -0.000009998 0.000021513 44 1 -0.000005884 0.000003614 -0.000000918 45 1 0.000023144 -0.000000313 -0.000025435 46 1 -0.000018843 0.000008865 -0.000019739 47 1 -0.000002674 -0.000006615 -0.000000659 48 1 0.000000750 -0.000004485 -0.000007954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352244 RMS 0.000091154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386369 RMS 0.000076944 Search for a local minimum. Step number 7 out of a maximum of 288 All quantities 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 DE= -2.73D-05 DEPred=-3.05D-05 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 6.71D-02 DXNew= 8.4853D-01 2.0123D-01 Trust test= 8.96D-01 RLast= 6.71D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 1 0 0 Eigenvalues --- 0.00186 0.00353 0.00449 0.00702 0.00830 Eigenvalues --- 0.01033 0.01129 0.01360 0.01447 0.01667 Eigenvalues --- 0.01711 0.01747 0.01772 0.01843 0.01917 Eigenvalues --- 0.02035 0.02052 0.02119 0.02126 0.02140 Eigenvalues --- 0.02158 0.02164 0.02166 0.02174 0.02192 Eigenvalues --- 0.02202 0.02205 0.02219 0.02231 0.02263 Eigenvalues --- 0.02264 0.02272 0.02292 0.02445 0.02484 Eigenvalues --- 0.02531 0.02552 0.02961 0.04125 0.04792 Eigenvalues --- 0.04930 0.05261 0.05501 0.05631 0.05701 Eigenvalues --- 0.05837 0.07170 0.07324 0.09256 0.12804 Eigenvalues --- 0.13760 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16009 0.16013 0.16099 0.16248 Eigenvalues --- 0.17890 0.19385 0.20216 0.22002 0.22403 Eigenvalues --- 0.22963 0.23043 0.23188 0.23508 0.23780 Eigenvalues --- 0.23916 0.24050 0.24435 0.24725 0.24999 Eigenvalues --- 0.25000 0.25000 0.25035 0.25132 0.25421 Eigenvalues --- 0.26106 0.27413 0.27691 0.29053 0.29777 Eigenvalues --- 0.30546 0.30646 0.32252 0.33721 0.34445 Eigenvalues --- 0.34468 0.34492 0.34654 0.34739 0.35050 Eigenvalues --- 0.35413 0.35418 0.35429 0.35497 0.35515 Eigenvalues --- 0.35524 0.35582 0.35732 0.35815 0.35861 Eigenvalues --- 0.35921 0.39356 0.41195 0.41417 0.42210 Eigenvalues --- 0.42788 0.43509 0.44708 0.45094 0.45143 Eigenvalues --- 0.46542 0.46634 0.47193 0.47435 0.47532 Eigenvalues --- 0.47884 0.47996 0.48130 0.48938 0.51687 Eigenvalues --- 0.52639 0.54589 0.54985 0.56976 0.58137 Eigenvalues --- 0.60715 0.64924 1.25593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.22454553D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82761 0.18335 0.10959 -0.03967 -0.16930 RFO-DIIS coefs: 0.10772 -0.01930 Iteration 1 RMS(Cart)= 0.01037799 RMS(Int)= 0.00002000 Iteration 2 RMS(Cart)= 0.00004915 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30763 -0.00015 -0.00000 -0.00024 -0.00024 3.30739 R2 3.23537 0.00001 -0.00001 -0.00000 -0.00001 3.23536 R3 2.55538 -0.00007 0.00004 -0.00013 -0.00010 2.55528 R4 2.53415 0.00003 0.00000 0.00002 0.00003 2.53417 R5 2.65693 -0.00002 0.00003 -0.00012 -0.00009 2.65684 R6 1.84696 0.00003 0.00008 -0.00009 -0.00001 1.84695 R7 2.55385 0.00008 0.00003 0.00006 0.00008 2.55394 R8 2.73913 0.00026 -0.00000 0.00037 0.00037 2.73949 R9 2.53593 0.00001 -0.00003 0.00006 0.00003 2.53597 R10 2.45414 0.00026 -0.00009 0.00039 0.00031 2.45444 R11 2.60365 -0.00021 0.00002 -0.00030 -0.00028 2.60337 R12 2.50151 0.00001 0.00001 -0.00001 -0.00000 2.50151 R13 2.50290 0.00002 0.00003 -0.00004 -0.00001 2.50289 R14 2.55786 -0.00005 -0.00003 -0.00000 -0.00003 2.55783 R15 2.19851 0.00001 -0.00000 0.00000 0.00000 2.19851 R16 2.95149 -0.00012 -0.00064 0.00091 0.00027 2.95176 R17 2.92390 0.00010 0.00003 0.00014 0.00018 2.92408 R18 2.90007 0.00039 0.00026 0.00039 0.00065 2.90072 R19 2.89453 -0.00018 0.00022 -0.00094 -0.00071 2.89381 R20 2.84610 -0.00011 -0.00013 -0.00016 -0.00030 2.84580 R21 2.06792 -0.00005 0.00006 -0.00022 -0.00016 2.06776 R22 2.06547 0.00001 0.00010 -0.00004 0.00006 2.06554 R23 2.05954 -0.00009 -0.00005 -0.00007 -0.00012 2.05942 R24 2.63737 0.00032 -0.00001 0.00047 0.00046 2.63783 R25 2.64007 0.00004 0.00000 0.00008 0.00009 2.64016 R26 2.06155 0.00008 0.00003 0.00004 0.00007 2.06162 R27 2.06537 0.00001 -0.00003 0.00003 0.00000 2.06538 R28 2.06546 0.00007 -0.00003 0.00016 0.00013 2.06558 R29 2.61788 0.00004 0.00000 0.00006 0.00006 2.61793 R30 2.63002 0.00005 -0.00001 0.00006 0.00006 2.63008 R31 2.04870 -0.00004 -0.00001 -0.00007 -0.00008 2.04862 R32 2.59593 0.00006 0.00002 0.00004 0.00006 2.59600 R33 2.77830 0.00003 0.00003 0.00002 0.00005 2.77835 R34 2.62136 -0.00006 -0.00000 -0.00010 -0.00010 2.62126 R35 2.04739 0.00001 -0.00000 0.00001 0.00001 2.04740 R36 2.61988 -0.00008 -0.00000 -0.00012 -0.00012 2.61976 R37 2.04875 0.00000 0.00000 0.00001 0.00001 2.04876 R38 2.04305 -0.00001 -0.00001 -0.00001 -0.00002 2.04303 R39 2.04203 -0.00000 0.00002 -0.00004 -0.00003 2.04200 R40 2.65266 0.00002 -0.00003 0.00009 0.00006 2.65271 R41 2.65169 0.00001 0.00004 -0.00005 -0.00001 2.65168 R42 2.04370 0.00000 -0.00000 0.00001 0.00001 2.04371 R43 2.61727 -0.00001 0.00001 -0.00003 -0.00002 2.61724 R44 2.05016 -0.00002 0.00002 -0.00006 -0.00004 2.05011 R45 2.61884 0.00003 -0.00001 0.00006 0.00006 2.61889 R46 2.04855 0.00003 -0.00002 0.00007 0.00005 2.04860 R47 2.65173 0.00003 -0.00002 0.00007 0.00005 2.65178 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64964 -0.00003 0.00002 -0.00008 -0.00006 2.64957 R50 2.05010 0.00001 0.00000 0.00000 0.00001 2.05010 R51 2.69967 -0.00000 0.00000 0.00000 0.00001 2.69968 A1 1.56336 -0.00009 -0.00005 -0.00024 -0.00028 1.56308 A2 1.86988 -0.00003 0.00028 -0.00061 -0.00033 1.86955 A3 2.09756 0.00025 0.00019 0.00024 0.00043 2.09799 A4 1.91054 -0.00013 -0.00007 -0.00014 -0.00021 1.91032 A5 2.27462 -0.00013 -0.00011 -0.00009 -0.00020 2.27442 A6 1.95701 -0.00003 -0.00008 -0.00000 -0.00007 1.95693 A7 1.79337 0.00009 0.00009 0.00005 0.00014 1.79351 A8 1.79178 0.00001 0.00004 -0.00007 -0.00002 1.79176 A9 1.87433 0.00007 -0.00039 -0.00024 -0.00063 1.87370 A10 1.90484 0.00001 0.00017 -0.00061 -0.00044 1.90440 A11 1.93102 -0.00003 0.00040 0.00030 0.00070 1.93173 A12 1.92023 -0.00027 -0.00093 0.00029 -0.00064 1.91959 A13 1.90890 -0.00003 0.00045 -0.00059 -0.00014 1.90876 A14 1.92393 0.00024 0.00027 0.00082 0.00109 1.92502 A15 1.94264 0.00001 0.00028 -0.00032 -0.00004 1.94260 A16 1.97223 -0.00006 -0.00066 -0.00008 -0.00073 1.97150 A17 1.85623 -0.00008 0.00033 -0.00139 -0.00106 1.85517 A18 1.91861 0.00012 -0.00053 0.00201 0.00148 1.92010 A19 1.89841 0.00005 0.00044 0.00005 0.00049 1.89890 A20 1.87202 -0.00003 0.00021 -0.00040 -0.00019 1.87183 A21 1.94653 0.00016 0.00049 -0.00037 0.00012 1.94665 A22 1.89157 0.00002 0.00022 0.00004 0.00026 1.89182 A23 1.87695 -0.00007 -0.00032 0.00030 -0.00002 1.87693 A24 1.89655 -0.00005 -0.00007 0.00022 0.00015 1.89670 A25 1.94528 -0.00005 -0.00028 0.00032 0.00004 1.94531 A26 1.90595 -0.00001 -0.00003 -0.00052 -0.00056 1.90540 A27 2.14756 0.00020 0.00017 0.00011 0.00028 2.14784 A28 2.10606 -0.00002 -0.00011 0.00019 0.00008 2.10613 A29 2.02956 -0.00018 -0.00005 -0.00031 -0.00036 2.02920 A30 1.92537 0.00006 -0.00012 0.00058 0.00046 1.92583 A31 1.93163 -0.00007 0.00012 -0.00057 -0.00046 1.93117 A32 1.91962 0.00002 0.00002 -0.00009 -0.00007 1.91955 A33 1.89930 0.00001 -0.00004 0.00018 0.00013 1.89944 A34 1.89640 -0.00002 0.00001 -0.00003 -0.00002 1.89638 A35 1.89074 0.00001 0.00001 -0.00006 -0.00004 1.89070 A36 1.98139 0.00006 0.00010 0.00016 0.00026 1.98165 A37 2.10854 -0.00017 -0.00013 0.00036 0.00021 2.10875 A38 2.19284 0.00011 0.00013 -0.00053 -0.00041 2.19243 A39 2.08272 0.00015 0.00005 0.00026 0.00031 2.08303 A40 2.04227 -0.00018 -0.00007 -0.00036 -0.00043 2.04183 A41 2.15819 0.00004 0.00002 0.00011 0.00013 2.15832 A42 2.13421 0.00008 0.00005 0.00011 0.00016 2.13437 A43 2.05662 -0.00002 -0.00005 0.00012 0.00006 2.05668 A44 2.09233 -0.00006 0.00000 -0.00023 -0.00022 2.09211 A45 2.00018 -0.00006 0.00003 -0.00024 -0.00022 1.99997 A46 2.07773 -0.00009 0.00004 -0.00007 -0.00003 2.07770 A47 2.20527 0.00015 -0.00007 0.00031 0.00024 2.20551 A48 2.04862 0.00002 0.00002 0.00000 0.00002 2.04864 A49 2.11024 0.00002 -0.00003 0.00017 0.00014 2.11039 A50 2.12432 -0.00004 0.00001 -0.00018 -0.00016 2.12416 A51 2.06647 0.00004 -0.00001 0.00009 0.00008 2.06655 A52 2.12100 0.00000 -0.00001 0.00008 0.00006 2.12106 A53 2.09572 -0.00004 0.00002 -0.00017 -0.00014 2.09558 A54 1.92699 0.00007 0.00002 0.00013 0.00015 1.92714 A55 2.14421 -0.00004 -0.00001 -0.00008 -0.00009 2.14412 A56 2.21196 -0.00003 -0.00001 -0.00005 -0.00006 2.21190 A57 1.92278 0.00011 -0.00001 0.00035 0.00034 1.92312 A58 2.10591 -0.00010 0.00005 -0.00037 -0.00032 2.10558 A59 2.25450 -0.00002 -0.00004 0.00002 -0.00003 2.25448 A60 2.06896 0.00000 0.00001 0.00002 0.00003 2.06899 A61 2.08491 -0.00001 0.00002 -0.00002 -0.00000 2.08491 A62 2.12931 0.00000 -0.00003 0.00000 -0.00003 2.12928 A63 2.12501 0.00012 -0.00013 0.00041 0.00028 2.12528 A64 2.08632 -0.00009 0.00012 -0.00032 -0.00020 2.08613 A65 2.07185 -0.00003 0.00001 -0.00009 -0.00008 2.07177 A66 2.00206 -0.00004 -0.00008 0.00003 -0.00006 2.00200 A67 2.12297 0.00002 0.00005 -0.00000 0.00004 2.12301 A68 2.15815 0.00001 0.00004 -0.00002 0.00001 2.15816 A69 2.10997 -0.00000 0.00001 -0.00002 -0.00001 2.10996 A70 2.10180 0.00002 -0.00005 0.00016 0.00011 2.10191 A71 2.07141 -0.00002 0.00004 -0.00014 -0.00010 2.07131 A72 2.11069 0.00003 -0.00002 0.00013 0.00010 2.11079 A73 2.07399 -0.00000 0.00001 0.00003 0.00004 2.07403 A74 2.09851 -0.00002 0.00002 -0.00015 -0.00014 2.09837 A75 2.09130 0.00002 -0.00001 0.00007 0.00006 2.09137 A76 2.09854 -0.00002 0.00001 -0.00006 -0.00006 2.09848 A77 2.09334 -0.00001 0.00000 -0.00001 -0.00001 2.09333 A78 2.09057 -0.00001 0.00001 -0.00005 -0.00004 2.09053 A79 2.09962 0.00000 0.00000 0.00001 0.00001 2.09963 A80 2.09299 0.00001 -0.00001 0.00004 0.00003 2.09302 A81 2.09199 -0.00001 0.00001 -0.00004 -0.00003 2.09196 A82 2.09502 0.00002 -0.00000 0.00007 0.00007 2.09509 A83 2.09618 -0.00001 -0.00000 -0.00003 -0.00004 2.09614 A84 3.14226 -0.00004 0.00022 -0.00354 -0.00332 3.13895 A85 3.14116 0.00001 0.00001 0.00027 0.00028 3.14144 D1 0.00896 -0.00011 -0.00110 -0.00198 -0.00308 0.00589 D2 3.12164 -0.00008 0.00146 -0.00255 -0.00107 3.12057 D3 -0.00500 0.00008 0.00095 0.00097 0.00192 -0.00308 D4 3.13660 0.00001 0.00014 0.00012 0.00026 3.13685 D5 -2.80277 0.00011 0.00134 -0.00084 0.00049 -2.80227 D6 -0.72166 -0.00017 0.00010 -0.00097 -0.00087 -0.72253 D7 1.39822 0.00012 0.00080 -0.00016 0.00065 1.39886 D8 3.11204 -0.00004 -0.00016 -0.00101 -0.00116 3.11088 D9 0.00012 -0.00006 -0.00024 -0.00136 -0.00160 -0.00149 D10 -0.98517 -0.00004 -0.00046 -0.00095 -0.00141 -0.98659 D11 1.10182 0.00001 -0.00010 -0.00089 -0.00099 1.10083 D12 -3.12295 -0.00003 -0.00020 -0.00132 -0.00152 -3.12447 D13 2.11973 -0.00002 -0.00035 -0.00052 -0.00087 2.11886 D14 -2.07646 0.00003 0.00001 -0.00045 -0.00044 -2.07691 D15 -0.01805 -0.00001 -0.00009 -0.00088 -0.00097 -0.01902 D16 -0.00516 0.00005 0.00023 0.00121 0.00144 -0.00371 D17 -3.13941 0.00003 0.00010 0.00064 0.00075 -3.13866 D18 -3.11311 0.00002 0.00012 0.00081 0.00093 -3.11218 D19 0.03583 0.00000 -0.00000 0.00024 0.00023 0.03606 D20 -0.01023 0.00011 0.00091 0.00240 0.00331 -0.00692 D21 -3.12127 0.00009 -0.00181 0.00298 0.00118 -3.12009 D22 0.00637 -0.00005 -0.00016 -0.00166 -0.00182 0.00455 D23 -3.13511 -0.00001 -0.00031 0.00029 -0.00003 -3.13514 D24 0.00501 0.00005 0.00019 0.00111 0.00130 0.00631 D25 -3.14099 0.00002 0.00005 0.00042 0.00047 -3.14052 D26 0.00762 -0.00002 -0.00011 -0.00049 -0.00059 0.00702 D27 3.14152 0.00000 0.00003 0.00011 0.00014 -3.14153 D28 -0.00799 -0.00002 -0.00006 -0.00042 -0.00048 -0.00847 D29 3.13810 0.00001 0.00008 0.00029 0.00037 3.13847 D30 -0.92920 -0.00003 0.00316 -0.00139 0.00177 -0.92743 D31 1.23959 0.00009 0.00218 0.00097 0.00315 1.24274 D32 -2.99428 -0.00003 0.00228 -0.00044 0.00185 -2.99243 D33 -3.00042 0.00007 0.00370 -0.00068 0.00302 -2.99740 D34 -0.83163 0.00018 0.00272 0.00167 0.00439 -0.82723 D35 1.21769 0.00006 0.00282 0.00027 0.00309 1.22078 D36 1.16712 -0.00004 0.00366 -0.00150 0.00216 1.16928 D37 -2.94727 0.00007 0.00268 0.00086 0.00354 -2.94374 D38 -0.89796 -0.00005 0.00279 -0.00055 0.00224 -0.89572 D39 1.15530 0.00013 0.00314 0.00034 0.00347 1.15877 D40 -0.92875 0.00003 0.00261 0.00038 0.00299 -0.92576 D41 -3.02984 0.00011 0.00287 0.00068 0.00356 -3.02628 D42 -3.07550 0.00006 0.00222 -0.00014 0.00208 -3.07342 D43 1.12364 -0.00004 0.00170 -0.00010 0.00159 1.12524 D44 -0.97745 0.00004 0.00196 0.00021 0.00216 -0.97529 D45 -0.96888 0.00000 0.00235 -0.00016 0.00219 -0.96668 D46 -3.05292 -0.00009 0.00183 -0.00012 0.00171 -3.05121 D47 1.12917 -0.00001 0.00209 0.00019 0.00228 1.13145 D48 -3.09787 -0.00007 -0.00059 -0.00045 -0.00104 -3.09891 D49 0.04801 -0.00005 -0.00080 0.00035 -0.00045 0.04756 D50 1.12410 -0.00011 -0.00062 0.00002 -0.00060 1.12350 D51 -2.01321 -0.00009 -0.00084 0.00083 -0.00001 -2.01322 D52 -0.98930 0.00009 0.00007 -0.00048 -0.00041 -0.98971 D53 2.15658 0.00010 -0.00015 0.00033 0.00018 2.15676 D54 1.12051 0.00003 -0.00143 0.00312 0.00169 1.12220 D55 -0.98247 0.00002 -0.00137 0.00289 0.00152 -0.98095 D56 -3.07104 0.00005 -0.00148 0.00339 0.00191 -3.06913 D57 -1.07826 0.00001 -0.00039 0.00196 0.00157 -1.07669 D58 3.10194 0.00001 -0.00034 0.00173 0.00140 3.10334 D59 1.01338 0.00003 -0.00044 0.00222 0.00178 1.01516 D60 -3.12315 -0.00004 -0.00060 0.00127 0.00067 -3.12248 D61 1.05705 -0.00005 -0.00054 0.00104 0.00050 1.05755 D62 -1.03152 -0.00002 -0.00065 0.00153 0.00088 -1.03063 D63 1.94138 -0.00013 -0.01379 -0.00089 -0.01469 1.92669 D64 -1.23284 -0.00010 -0.01089 -0.00151 -0.01241 -1.24524 D65 -2.15993 -0.00008 -0.01432 0.00018 -0.01414 -2.17407 D66 0.94904 -0.00005 -0.01142 -0.00044 -0.01186 0.93718 D67 -0.09864 0.00002 -0.01396 0.00111 -0.01285 -0.11149 D68 3.01033 0.00006 -0.01106 0.00049 -0.01057 2.99975 D69 -0.00184 -0.00003 -0.00014 -0.00023 -0.00037 -0.00222 D70 3.14092 0.00000 -0.00007 0.00020 0.00013 3.14105 D71 3.13564 -0.00004 0.00007 -0.00100 -0.00094 3.13470 D72 -0.00478 -0.00001 0.00014 -0.00057 -0.00043 -0.00522 D73 3.14158 0.00000 -0.00000 0.00010 0.00009 -3.14151 D74 0.00827 0.00000 -0.00001 0.00024 0.00024 0.00851 D75 0.00400 0.00002 -0.00021 0.00085 0.00064 0.00464 D76 -3.12931 0.00002 -0.00021 0.00100 0.00079 -3.12853 D77 -3.13839 0.00003 0.00005 0.00049 0.00054 -3.13785 D78 0.00338 0.00002 0.00005 0.00030 0.00035 0.00374 D79 0.00206 0.00000 -0.00002 0.00007 0.00005 0.00211 D80 -3.13936 -0.00001 -0.00002 -0.00012 -0.00014 -3.13950 D81 -0.00062 -0.00001 0.00015 -0.00062 -0.00047 -0.00109 D82 -3.14078 -0.00001 0.00007 -0.00028 -0.00021 -3.14099 D83 3.13253 -0.00001 0.00015 -0.00076 -0.00061 3.13192 D84 -0.00764 -0.00001 0.00008 -0.00043 -0.00035 -0.00799 D85 0.00049 -0.00003 -0.00066 0.00014 -0.00053 -0.00003 D86 -3.14110 0.00004 0.00023 0.00108 0.00131 -3.13979 D87 -3.14122 -0.00008 -0.00050 -0.00198 -0.00248 3.13948 D88 0.00037 -0.00001 0.00040 -0.00103 -0.00064 -0.00027 D89 -3.08452 -0.00000 0.00137 0.00068 0.00205 -3.08246 D90 0.05820 -0.00001 0.00139 0.00059 0.00198 0.06018 D91 0.05721 0.00005 0.00120 0.00288 0.00408 0.06129 D92 -3.08326 0.00004 0.00122 0.00278 0.00400 -3.07925 D93 -3.14144 -0.00000 0.00002 -0.00007 -0.00005 -3.14148 D94 0.00168 0.00001 -0.00005 0.00020 0.00016 0.00183 D95 -0.00002 0.00001 0.00003 0.00011 0.00014 0.00012 D96 -3.14009 0.00001 -0.00004 0.00039 0.00034 -3.13975 D97 3.14076 0.00001 -0.00009 0.00034 0.00025 3.14101 D98 -0.00237 0.00000 -0.00001 0.00006 0.00005 -0.00232 D99 -0.00224 0.00000 -0.00002 0.00001 -0.00000 -0.00224 D100 3.13782 -0.00001 0.00006 -0.00027 -0.00021 3.13761 D101 -3.13819 -0.00001 0.00006 0.00003 0.00009 -3.13810 D102 0.00721 0.00000 0.00003 0.00048 0.00051 0.00772 D103 0.00228 -0.00000 0.00004 0.00013 0.00016 0.00245 D104 -3.13550 0.00001 0.00001 0.00057 0.00058 -3.13492 D105 3.13868 0.00001 0.00000 -0.00010 -0.00009 3.13858 D106 -0.00103 0.00001 0.00001 -0.00011 -0.00010 -0.00112 D107 -0.00182 0.00000 0.00003 -0.00019 -0.00017 -0.00199 D108 -3.14153 0.00000 0.00004 -0.00020 -0.00017 3.14149 D109 -0.00119 -0.00000 -0.00008 0.00004 -0.00004 -0.00124 D110 -3.14101 0.00000 -0.00006 0.00025 0.00020 -3.14081 D111 3.13666 -0.00001 -0.00006 -0.00040 -0.00046 3.13620 D112 -0.00316 -0.00000 -0.00003 -0.00019 -0.00022 -0.00338 D113 0.00027 0.00000 -0.00004 0.00009 0.00005 0.00033 D114 -3.14016 -0.00000 0.00001 -0.00007 -0.00006 -3.14022 D115 3.13995 0.00000 -0.00005 0.00010 0.00005 3.14001 D116 -0.00048 -0.00000 -0.00000 -0.00005 -0.00006 -0.00054 D117 -0.00040 0.00000 0.00007 -0.00014 -0.00007 -0.00047 D118 -3.14154 0.00000 0.00010 -0.00009 0.00001 -3.14152 D119 3.13943 -0.00000 0.00004 -0.00035 -0.00031 3.13911 D120 -0.00171 -0.00000 0.00007 -0.00030 -0.00022 -0.00194 D121 0.00085 -0.00000 -0.00001 0.00008 0.00007 0.00092 D122 -3.14119 -0.00000 -0.00004 0.00002 -0.00002 -3.14121 D123 3.14129 0.00000 -0.00006 0.00024 0.00018 3.14147 D124 -0.00075 0.00000 -0.00009 0.00018 0.00009 -0.00066 Item Value Threshold Converged? Maximum Force 0.000386 0.000002 NO RMS Force 0.000077 0.000001 NO Maximum Displacement 0.047818 0.000006 NO RMS Displacement 0.010390 0.000004 NO Predicted change in Energy=-6.058392D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764615 -1.595755 2.559922 2 9 0 -3.574668 -1.277633 1.663072 3 9 0 -6.948139 -1.303415 -1.579100 4 8 0 -0.924467 0.491036 -1.184229 5 7 0 -2.339374 2.043271 0.862194 6 7 0 1.551685 -0.730333 0.280114 7 7 0 -2.055951 2.826102 -0.202400 8 7 0 -3.815257 3.659361 0.934560 9 7 0 8.537816 1.806926 -1.372610 10 6 0 -1.598930 -0.113442 -0.108881 11 6 0 -0.842286 -1.437052 0.230836 12 6 0 -1.568474 0.840616 1.108969 13 6 0 -3.048686 -0.440197 -0.493130 14 6 0 -0.676354 -2.317467 -1.011072 15 6 0 0.497225 -1.198833 0.876435 16 6 0 -3.964983 -1.000560 0.398427 17 6 0 -3.517750 -0.188203 -1.784794 18 6 0 2.634592 -0.650138 1.127924 19 6 0 -5.275954 -1.299814 0.065262 20 6 0 -4.825074 -0.471061 -2.169423 21 6 0 -3.389532 2.552590 1.524507 22 6 0 2.389924 -1.078964 2.409882 23 6 0 -5.683679 -1.023095 -1.231374 24 6 0 3.909106 -0.130820 0.610689 25 6 0 -2.971667 3.778210 -0.117256 26 6 0 5.066668 -0.089451 1.403700 27 6 0 3.979468 0.339386 -0.709520 28 6 0 6.256911 0.407406 0.899086 29 6 0 5.164774 0.838353 -1.225939 30 6 0 6.313202 0.875897 -0.422463 31 6 0 7.538576 1.389274 -0.947654 32 1 0 -1.463511 -1.967626 0.958757 33 1 0 -0.531932 1.128880 1.301864 34 1 0 -1.978998 0.364197 1.999001 35 1 0 -0.043604 -1.819502 -1.747180 36 1 0 -1.647325 -2.529051 -1.466031 37 1 0 -0.211311 -3.267628 -0.735925 38 1 0 -1.184889 1.433015 -1.194156 39 1 0 -2.823692 0.235418 -2.501780 40 1 0 -5.950561 -1.732870 0.794100 41 1 0 -5.175908 -0.270927 -3.175531 42 1 0 -3.797757 2.096908 2.415878 43 1 0 3.060401 -1.117329 3.256430 44 1 0 -3.022504 4.582568 -0.838389 45 1 0 5.045482 -0.451439 2.426181 46 1 0 3.086789 0.308324 -1.323831 47 1 0 7.145202 0.433720 1.521094 48 1 0 5.207150 1.200393 -2.247735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442400 0.000000 3 F 8.758056 4.678958 0.000000 4 O 4.607208 4.273041 6.297666 0.000000 5 N 5.075385 3.632597 6.196849 2.932446 0.000000 6 N 2.562413 5.337752 8.719639 3.125279 4.813734 7 N 5.927802 4.756798 6.548413 2.774306 1.351486 8 N 7.157742 4.996251 6.384558 4.783744 2.189798 9 N 9.352311 12.862432 15.796571 9.555201 11.106911 10 C 3.860843 2.898051 5.673765 1.405939 2.478437 11 C 2.834071 3.089113 6.369864 2.393050 3.840902 12 C 3.672121 2.969651 6.384621 2.407428 1.449677 13 C 5.019732 2.372164 4.138865 2.420149 2.916786 14 C 3.917814 4.078299 6.378576 2.824754 5.028996 15 C 1.750193 4.147929 7.840537 3.020463 4.307868 16 C 5.234063 1.352198 3.591873 3.738234 3.481751 17 C 6.260704 3.616335 3.612973 2.747210 3.657129 18 C 2.538036 6.263788 9.979152 4.394909 5.662632 19 C 6.542124 2.334066 2.345238 4.868656 4.520489 20 C 7.407851 4.111215 2.355567 4.136541 4.657389 21 C 5.961358 3.837198 6.096297 4.202832 1.341975 22 C 1.712079 6.014445 10.156858 5.134951 5.874517 23 C 7.502157 3.590339 1.341026 4.994488 4.996999 24 C 3.979117 7.643923 11.137769 5.193444 6.620681 25 C 7.071534 5.393953 6.616058 4.016835 2.090247 26 C 4.702495 8.726496 12.438906 6.551949 7.726007 27 C 4.976877 8.081393 11.084563 4.929191 6.730622 28 C 6.077528 10.004148 13.544063 7.477927 8.750630 29 C 6.294365 9.444661 12.305874 6.099281 7.881901 30 C 6.766868 10.332334 13.488898 7.287816 8.824974 31 C 8.191462 11.723160 14.748363 8.513865 10.063655 32 H 2.768856 2.330050 6.079723 3.305749 4.106550 33 H 3.269156 3.896155 7.442024 2.596456 2.072743 34 H 3.418107 2.314004 6.346345 3.355753 2.059488 35 H 4.387985 4.938811 6.925836 2.536025 5.196191 36 H 4.785060 3.882265 5.441837 3.118151 5.177421 37 H 3.822329 4.585568 7.067809 3.851900 5.940394 38 H 5.202608 4.606779 6.391500 0.977365 2.435944 39 H 6.469155 4.494360 4.497822 2.325583 3.849573 40 H 6.944819 2.570451 2.609919 5.841333 5.225376 41 H 8.363039 5.195143 2.599119 4.756115 5.450199 42 H 5.871264 3.464681 6.119392 4.878052 2.131594 43 H 2.446354 6.825586 11.117007 6.179439 6.699203 44 H 8.003904 6.395636 7.113652 4.611073 3.131562 45 H 4.433190 8.693211 12.673400 7.040143 7.950203 46 H 4.909333 7.470733 10.166741 4.017841 6.101802 47 H 6.775679 10.856542 14.534479 8.511264 9.642716 48 H 7.118155 9.927505 12.428482 6.263462 8.205615 6 7 8 9 10 6 N 0.000000 7 N 5.088820 0.000000 8 N 6.964322 2.254364 0.000000 9 N 7.614146 10.706821 12.702478 0.000000 10 C 3.233921 2.976328 4.498323 10.394154 0.000000 11 C 2.496593 4.453667 5.941986 10.053893 1.562005 12 C 3.590303 2.428884 3.608847 10.451272 1.547357 13 C 4.673917 3.426187 4.408209 11.835121 1.534995 14 C 3.024949 5.386422 7.025715 10.101598 2.553982 15 C 1.298836 4.886992 6.496378 8.873776 2.557887 16 C 5.524549 4.318418 4.693050 12.935940 2.577314 17 C 5.500629 3.704978 4.720927 12.226492 2.548753 18 C 1.377643 5.987921 7.759492 6.865704 4.443021 19 C 6.854716 5.240539 5.242398 14.231640 3.867598 20 C 6.835971 4.733762 5.264487 13.579064 3.844701 21 C 6.061495 2.198967 1.324470 12.296786 3.603045 22 C 2.315189 6.468335 7.945600 7.773814 4.815325 23 C 7.397350 5.388461 5.487045 14.501031 4.332740 24 C 2.454818 6.707190 8.610234 5.395674 5.554866 25 C 6.398873 1.323743 1.353546 11.744364 4.126673 26 C 3.745435 7.862042 9.652060 4.832496 6.835106 27 C 2.831573 6.547305 8.630351 4.834450 5.628885 28 C 4.880239 8.727373 10.584188 3.510241 7.937349 29 C 4.217035 7.558945 9.657474 3.512415 6.921085 30 C 5.074016 8.596188 10.591263 2.592008 7.979910 31 C 6.468618 9.730099 11.730539 1.163401 9.298156 32 H 3.329092 4.967806 6.098711 10.941164 2.143873 33 H 2.973568 2.732399 4.161546 9.480131 2.161493 34 H 4.076554 3.303493 3.919565 11.137891 2.194483 35 H 2.800206 5.293158 7.171822 9.323736 2.830849 36 H 4.064243 5.517373 6.982779 11.070074 2.771167 37 H 3.252438 6.389123 7.985119 10.134283 3.502508 38 H 3.787135 1.919119 4.050541 9.731529 1.934110 39 H 5.274043 3.547987 4.951264 11.525126 2.710666 40 H 7.586366 6.078259 5.801329 15.071094 4.730182 41 H 7.577140 5.307093 5.847341 13.986931 4.714225 42 H 6.416487 3.228157 2.153107 12.907482 4.011845 43 H 3.359233 7.327429 8.688067 7.744763 5.834593 44 H 7.099379 2.103303 2.150376 11.900865 4.960973 45 H 4.109745 8.251185 9.881108 5.632710 7.119620 46 H 2.451121 5.834774 7.998000 5.653485 4.859007 47 H 5.846579 9.662046 11.440298 3.492648 8.911568 48 H 4.845632 7.718741 9.878125 3.496722 7.254211 11 12 13 14 15 11 C 0.000000 12 C 2.546809 0.000000 13 C 2.527063 2.529473 0.000000 14 C 1.531340 3.906910 3.069262 0.000000 15 C 1.505933 2.912136 3.876173 2.488235 0.000000 16 C 3.157507 3.104522 1.395880 3.812613 4.492116 17 C 3.574982 3.637583 1.397111 3.633998 4.921741 18 C 3.675960 4.459649 5.913674 4.279913 2.220957 19 C 4.438881 4.406379 2.451829 4.832229 5.830763 20 C 4.749419 4.803519 2.442634 4.686455 6.175254 21 C 4.907065 2.533728 3.625439 6.124374 5.440593 22 C 3.914543 4.587600 6.197901 4.758033 2.438881 23 C 5.074298 5.087783 2.797849 5.176604 6.532787 24 C 4.942292 5.585324 7.051595 5.332727 3.584997 25 C 5.643969 3.478798 4.235820 6.574546 6.147486 26 C 6.173117 6.706489 8.341460 6.616456 4.731654 27 C 5.223918 5.859846 7.074569 5.369030 4.124001 28 C 7.365269 7.840177 9.447266 7.690501 5.979507 29 C 6.586686 7.126600 8.344617 6.642601 5.509638 30 C 7.548347 8.029156 9.454208 7.707006 6.310090 31 C 8.922769 9.352491 10.753775 9.012715 7.720507 32 H 1.094211 2.814215 2.637005 2.149938 2.107678 33 H 2.797754 1.093034 3.466707 4.153053 2.580388 34 H 2.768215 1.089799 2.828780 4.236596 3.136064 35 H 2.167190 4.190351 3.536332 1.090962 2.749741 36 H 2.172536 4.241639 2.696972 1.092950 3.443214 37 H 2.164202 4.703531 4.012981 1.093059 2.716918 38 H 3.222618 2.408830 2.733880 3.789228 3.747463 39 H 3.767003 3.870316 2.131139 3.653832 4.949535 40 H 5.147742 5.091627 3.427659 5.605146 6.470388 41 H 5.634134 5.710171 3.427682 5.396220 7.033056 42 H 5.098832 2.873323 3.931964 6.401082 5.628380 43 H 4.948475 5.465494 7.199907 5.797866 3.498699 44 H 6.490949 4.461907 5.034686 7.290043 6.982386 45 H 6.360565 6.866503 8.604537 6.930814 4.862813 46 H 4.571757 5.279519 6.236537 4.599331 3.717329 47 H 8.304488 8.732901 10.427664 8.669351 6.875784 48 H 7.049476 7.570072 8.598198 6.965651 6.140042 16 17 18 19 20 16 C 0.000000 17 C 2.372003 0.000000 18 C 6.649011 6.822655 0.000000 19 C 1.385351 2.783823 8.008000 0.000000 20 C 2.759344 1.391777 8.157890 2.425684 0.000000 21 C 3.771481 4.298821 6.834092 4.530894 4.984813 22 C 6.666104 7.299957 1.373743 8.019458 8.567133 23 C 2.368686 2.386329 8.654421 1.387111 1.386319 24 C 7.924820 7.803833 1.470241 9.275202 9.172277 25 C 4.908080 4.337202 7.251957 5.579371 5.069794 26 C 9.132985 9.157974 2.511059 10.498868 10.524229 27 C 8.132485 7.592288 2.482751 9.431336 8.961478 28 C 10.330544 10.153913 3.780471 11.688321 11.532469 29 C 9.453710 8.760843 3.762725 10.735351 10.119377 30 C 10.480269 9.981777 4.273717 11.801701 11.354618 31 C 11.826036 11.199624 5.702306 13.132760 12.562380 32 H 2.739808 3.861776 4.307997 3.972283 4.829629 33 H 4.139632 4.491912 3.636212 5.471151 5.748105 34 H 2.892841 4.121894 4.803422 4.168716 5.116010 35 H 4.544394 3.838260 4.099556 5.561701 4.985884 36 H 3.344253 3.013249 5.347311 4.125873 3.850736 37 H 4.529505 4.638483 4.292359 5.492250 5.582339 38 H 4.023373 2.901627 4.931533 5.078514 4.222273 39 H 3.352818 1.084085 6.614515 3.867846 2.148279 40 H 2.152987 3.867204 8.659595 1.083438 3.411943 41 H 3.843421 2.165752 8.925662 3.401670 1.084155 42 H 3.700321 4.790176 7.111976 4.387275 5.354889 43 H 7.585370 8.339622 2.220387 8.928140 9.593657 44 H 5.795627 4.888886 7.953008 6.363729 5.528117 45 H 9.252124 9.546232 2.745423 10.621946 10.887967 46 H 7.376099 6.639199 2.670998 8.628509 7.995001 47 H 11.258497 11.180976 4.655635 12.625756 12.558903 48 H 9.796652 8.846829 4.630075 11.022544 10.170811 21 22 23 24 25 21 C 0.000000 22 C 6.882891 0.000000 23 C 5.063942 8.856914 0.000000 24 C 7.829806 2.538501 9.808714 0.000000 25 C 2.090967 7.663238 5.625726 7.947040 0.000000 26 C 8.860152 3.025970 11.107892 1.403755 9.049140 27 C 8.011948 3.777438 9.772671 1.403209 7.777825 28 C 9.901860 4.409692 12.213226 2.425912 9.877344 29 C 9.147662 4.959343 11.006996 2.426767 8.722019 30 C 10.037183 5.218790 12.173153 2.803669 9.732696 31 C 11.264477 6.623735 13.443513 4.232278 10.810263 32 H 4.945906 4.212416 4.847538 5.688587 6.037133 33 H 3.200374 3.826163 6.130970 4.667696 3.871066 34 H 2.646472 4.619418 5.107304 6.069779 4.137562 35 H 6.404245 4.873563 5.719333 4.902561 6.524154 36 H 6.148307 5.781422 4.314524 6.398297 6.584422 37 H 7.006110 4.631714 5.935504 5.350773 7.592507 38 H 3.674919 5.663782 5.125716 5.625996 3.138826 39 H 4.679791 7.282431 3.373027 7.426449 4.273082 40 H 5.045546 8.520683 2.162765 9.990657 6.330592 41 H 5.766606 9.438834 2.145538 9.843402 5.532381 42 H 1.081127 6.955113 5.156895 8.222969 3.150551 43 H 7.620334 1.080581 9.828947 2.948465 8.469587 44 H 3.136686 8.479304 6.217696 8.506649 1.081485 45 H 8.999259 2.728744 11.349863 2.165677 9.414546 46 H 7.422431 4.043612 8.871433 2.147421 7.085253 47 H 10.745708 5.068612 13.201461 3.408792 10.780577 48 H 9.484787 5.901324 11.161857 3.409931 8.836126 26 27 28 29 30 26 C 0.000000 27 C 2.414872 0.000000 28 C 1.384984 2.789084 0.000000 29 C 2.790241 1.385859 2.427799 0.000000 30 C 2.412596 2.411755 1.403262 1.402095 0.000000 31 C 3.718310 3.718363 2.452994 2.452732 1.428609 32 H 6.809461 6.142595 8.077701 7.522006 8.394681 33 H 5.730534 5.002169 6.838943 6.239123 7.063509 34 H 7.085308 6.545229 8.309145 7.852296 8.653665 35 H 6.247879 4.682162 7.187373 5.870527 7.030578 36 H 7.698358 6.360900 8.757483 7.602746 8.720820 37 H 6.521953 5.529365 7.616891 6.782440 7.735395 38 H 6.938929 5.301083 7.798329 6.377528 7.558258 39 H 8.809999 7.036049 9.698083 8.112144 9.392369 40 H 11.155795 10.254784 12.394119 11.586303 12.597046 41 H 11.221081 9.501295 12.156151 10.581169 11.869888 42 H 9.186006 8.564008 10.307833 9.755704 10.572537 43 H 2.917918 4.323825 4.254358 5.323975 5.299803 44 H 9.606739 8.188334 10.322710 9.011153 10.053249 45 H 1.084873 3.405057 2.130068 3.875018 3.388761 46 H 3.393755 1.084075 3.873093 2.146750 3.397697 47 H 2.146577 3.873811 1.084733 3.410573 2.159897 48 H 3.875102 2.148171 3.410764 1.084867 2.158765 31 32 33 34 35 31 C 0.000000 32 H 9.794936 0.000000 33 H 8.382198 3.251756 0.000000 34 H 10.015877 2.604848 1.778972 0.000000 35 H 8.271937 3.059440 4.269437 4.748491 0.000000 36 H 10.000139 2.495713 4.720785 4.526294 1.776071 37 H 9.043911 2.475875 4.856405 4.877980 1.774214 38 H 8.727057 4.034480 2.597878 3.459659 3.491022 39 H 10.541503 4.321899 4.529696 4.581170 3.538503 40 H 13.954867 4.496203 6.148901 4.650030 6.431000 41 H 13.014523 5.809735 6.600988 6.115505 5.547866 42 H 11.845951 4.908395 3.583813 2.546362 6.838347 43 H 6.634112 5.144715 4.665902 5.401073 5.929925 44 H 11.033834 6.968877 4.765668 5.189831 7.119428 45 H 4.581103 6.842452 5.905002 7.084566 6.722152 46 H 4.596561 5.576324 4.545627 6.058592 3.808704 47 H 2.676293 8.955033 7.711660 9.136972 8.212036 48 H 2.676086 8.050817 6.748469 8.388964 6.077889 36 37 38 39 40 36 H 0.000000 37 H 1.772199 0.000000 38 H 3.998216 4.822228 0.000000 39 H 3.177877 4.713185 2.414496 0.000000 40 H 4.925438 6.134774 6.057031 4.951191 0.000000 41 H 4.524645 6.291194 4.770482 2.498650 4.300621 42 H 6.410388 7.181553 4.505572 5.347645 4.683154 43 H 6.815959 5.591671 6.658413 8.343228 9.361591 44 H 7.270501 8.338998 3.663752 4.658767 7.150056 45 H 8.016200 6.750090 7.448190 9.310234 11.190117 46 H 5.521119 4.900054 4.419161 6.027160 9.503989 47 H 9.747280 8.538875 8.818254 10.751822 13.293669 48 H 7.842426 7.183906 6.482462 8.092597 11.931107 41 42 43 44 45 41 H 0.000000 42 H 6.226541 0.000000 43 H 10.484432 7.620510 0.000000 44 H 5.801362 4.167707 9.287524 0.000000 45 H 11.657126 9.203100 2.252392 10.054404 0.000000 46 H 8.487431 8.036257 4.797080 7.471832 4.298407 47 H 13.204718 11.104737 4.701355 11.232201 2.451838 48 H 10.527748 10.180441 6.346353 9.008473 4.959856 46 47 48 46 H 0.000000 47 H 4.957826 0.000000 48 H 2.478975 4.306728 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2742000 0.0623534 0.0595123 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8232280418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000910 0.000201 0.001010 Rot= 1.000000 0.000458 0.000027 0.000082 Ang= 0.05 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3518 2981. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2995 2559. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943032 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000020783 -0.000076929 -0.000105270 2 9 -0.000025665 0.000006141 -0.000028933 3 9 -0.000013506 0.000005023 -0.000004318 4 8 -0.000050466 0.000085538 -0.000061385 5 7 0.000024856 0.000100526 0.000041279 6 7 0.000180103 -0.000073574 -0.000003258 7 7 -0.000036958 -0.000072249 -0.000087895 8 7 -0.000000945 -0.000015828 0.000020736 9 7 -0.000051744 0.000024963 -0.000099455 10 6 -0.000020632 0.000094859 0.000034608 11 6 0.000076486 -0.000075341 0.000010646 12 6 0.000064172 -0.000066157 0.000040396 13 6 0.000033587 -0.000029650 -0.000058638 14 6 0.000017602 0.000103559 0.000108502 15 6 -0.000137439 0.000033766 0.000086395 16 6 -0.000025132 -0.000014750 0.000048646 17 6 0.000001474 -0.000002281 0.000049064 18 6 -0.000030676 -0.000018499 -0.000026776 19 6 0.000013131 0.000007484 0.000013746 20 6 -0.000011167 -0.000010993 -0.000007653 21 6 -0.000065689 -0.000050026 -0.000028696 22 6 -0.000023865 0.000060855 0.000001773 23 6 0.000013254 0.000002845 -0.000013494 24 6 0.000000756 0.000009192 0.000014667 25 6 0.000061096 0.000021497 0.000041061 26 6 0.000009294 -0.000011070 -0.000023543 27 6 -0.000023062 -0.000000887 0.000000202 28 6 0.000007968 -0.000000334 0.000008276 29 6 0.000007014 0.000004139 0.000017281 30 6 -0.000064203 0.000032787 -0.000131986 31 6 0.000111664 -0.000057897 0.000210424 32 1 -0.000033590 0.000021532 0.000021242 33 1 -0.000020795 -0.000039297 -0.000022246 34 1 0.000006854 0.000023862 -0.000004867 35 1 0.000017668 0.000005291 -0.000040828 36 1 -0.000011887 0.000009408 0.000007878 37 1 -0.000000200 -0.000034577 -0.000015534 38 1 0.000000700 -0.000014880 -0.000027908 39 1 -0.000004053 0.000011218 -0.000003219 40 1 -0.000003493 -0.000002389 -0.000005400 41 1 -0.000004390 0.000002206 -0.000000197 42 1 0.000000909 -0.000001079 0.000004517 43 1 -0.000003420 0.000006593 0.000025922 44 1 0.000002167 0.000001073 0.000001212 45 1 0.000001212 -0.000007366 -0.000002624 46 1 -0.000006118 0.000001855 -0.000000139 47 1 0.000000645 0.000000895 -0.000001629 48 1 -0.000004303 -0.000001059 -0.000002583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210424 RMS 0.000047270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252015 RMS 0.000031075 Search for a local minimum. Step number 8 out of a maximum of 288 All quantities 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 DE= -5.35D-06 DEPred=-6.06D-06 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 8.4853D-01 1.0680D-01 Trust test= 8.82D-01 RLast= 3.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00176 0.00335 0.00402 0.00705 0.00882 Eigenvalues --- 0.01021 0.01114 0.01374 0.01485 0.01670 Eigenvalues --- 0.01715 0.01735 0.01774 0.01811 0.01953 Eigenvalues --- 0.02043 0.02053 0.02119 0.02125 0.02154 Eigenvalues --- 0.02164 0.02165 0.02168 0.02174 0.02200 Eigenvalues --- 0.02204 0.02219 0.02231 0.02248 0.02263 Eigenvalues --- 0.02265 0.02272 0.02358 0.02484 0.02527 Eigenvalues --- 0.02551 0.02952 0.03181 0.04085 0.04785 Eigenvalues --- 0.04933 0.05365 0.05586 0.05651 0.05665 Eigenvalues --- 0.05814 0.07286 0.07485 0.09326 0.12802 Eigenvalues --- 0.15260 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16006 0.16007 0.16021 0.16219 0.16452 Eigenvalues --- 0.17698 0.19347 0.20162 0.22003 0.22400 Eigenvalues --- 0.22964 0.23072 0.23200 0.23507 0.23914 Eigenvalues --- 0.23963 0.24124 0.24447 0.24720 0.24999 Eigenvalues --- 0.25000 0.25015 0.25047 0.25187 0.25308 Eigenvalues --- 0.25954 0.27477 0.27744 0.29008 0.29750 Eigenvalues --- 0.30293 0.31218 0.32224 0.33720 0.34449 Eigenvalues --- 0.34467 0.34517 0.34707 0.34719 0.35031 Eigenvalues --- 0.35413 0.35416 0.35429 0.35497 0.35515 Eigenvalues --- 0.35521 0.35582 0.35736 0.35815 0.35862 Eigenvalues --- 0.35930 0.39449 0.41195 0.41420 0.42216 Eigenvalues --- 0.42789 0.43286 0.44828 0.45094 0.45144 Eigenvalues --- 0.46525 0.46545 0.47189 0.47310 0.47530 Eigenvalues --- 0.47935 0.48012 0.48129 0.48820 0.51680 Eigenvalues --- 0.52703 0.54555 0.54987 0.56973 0.58141 Eigenvalues --- 0.60732 0.64482 1.25593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.55142340D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70155 0.26202 0.05942 0.06150 -0.04631 RFO-DIIS coefs: -0.08817 0.07860 -0.02861 Iteration 1 RMS(Cart)= 0.00296114 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30739 -0.00007 0.00013 -0.00029 -0.00016 3.30722 R2 3.23536 -0.00000 -0.00001 -0.00000 -0.00002 3.23535 R3 2.55528 -0.00004 0.00004 -0.00010 -0.00006 2.55522 R4 2.53417 0.00001 -0.00001 0.00003 0.00002 2.53419 R5 2.65684 0.00008 0.00005 0.00001 0.00006 2.65690 R6 1.84695 -0.00002 0.00004 -0.00005 -0.00001 1.84694 R7 2.55394 -0.00000 -0.00002 0.00004 0.00002 2.55396 R8 2.73949 0.00000 -0.00011 0.00019 0.00009 2.73958 R9 2.53597 -0.00000 -0.00001 0.00002 0.00001 2.53598 R10 2.45444 0.00009 -0.00013 0.00028 0.00015 2.45460 R11 2.60337 -0.00006 0.00012 -0.00024 -0.00012 2.60324 R12 2.50151 -0.00001 0.00000 -0.00001 -0.00001 2.50150 R13 2.50289 -0.00002 0.00001 -0.00004 -0.00002 2.50286 R14 2.55783 0.00003 -0.00000 0.00002 0.00002 2.55785 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95176 0.00007 -0.00020 0.00049 0.00029 2.95206 R17 2.92408 -0.00007 -0.00001 -0.00007 -0.00008 2.92400 R18 2.90072 0.00003 -0.00026 0.00043 0.00017 2.90089 R19 2.89381 -0.00010 0.00030 -0.00070 -0.00040 2.89341 R20 2.84580 -0.00002 0.00007 -0.00020 -0.00013 2.84567 R21 2.06776 0.00002 0.00009 -0.00009 -0.00001 2.06775 R22 2.06554 -0.00003 0.00005 -0.00006 -0.00002 2.06552 R23 2.05942 -0.00002 0.00004 -0.00009 -0.00005 2.05937 R24 2.63783 0.00005 -0.00019 0.00036 0.00017 2.63800 R25 2.64016 -0.00002 -0.00004 0.00003 -0.00000 2.64015 R26 2.06162 0.00004 -0.00003 0.00009 0.00006 2.06168 R27 2.06538 0.00000 -0.00004 0.00003 -0.00000 2.06537 R28 2.06558 0.00003 -0.00006 0.00013 0.00007 2.06565 R29 2.61793 -0.00000 -0.00002 0.00003 0.00002 2.61795 R30 2.63008 0.00001 -0.00003 0.00005 0.00002 2.63010 R31 2.04862 0.00000 0.00003 -0.00004 -0.00001 2.04861 R32 2.59600 0.00000 -0.00002 0.00004 0.00001 2.59601 R33 2.77835 -0.00001 -0.00002 0.00002 0.00000 2.77836 R34 2.62126 0.00001 0.00004 -0.00005 -0.00002 2.62124 R35 2.04740 -0.00000 -0.00001 0.00001 0.00000 2.04740 R36 2.61976 -0.00002 0.00005 -0.00010 -0.00005 2.61971 R37 2.04876 0.00000 -0.00000 0.00001 0.00000 2.04876 R38 2.04303 0.00000 -0.00000 -0.00000 -0.00000 2.04303 R39 2.04200 0.00002 0.00001 0.00001 0.00002 2.04202 R40 2.65271 -0.00001 -0.00002 0.00003 0.00001 2.65272 R41 2.65168 0.00000 0.00000 -0.00001 -0.00001 2.65167 R42 2.04371 0.00000 -0.00000 0.00001 0.00000 2.04371 R43 2.61724 -0.00001 0.00001 -0.00003 -0.00001 2.61723 R44 2.05011 0.00000 0.00002 -0.00003 -0.00001 2.05010 R45 2.61889 0.00001 -0.00002 0.00005 0.00003 2.61893 R46 2.04860 0.00000 -0.00002 0.00004 0.00002 2.04862 R47 2.65178 0.00000 -0.00002 0.00004 0.00002 2.65180 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64957 -0.00000 0.00002 -0.00004 -0.00002 2.64956 R50 2.05010 0.00000 -0.00000 0.00001 0.00000 2.05010 R51 2.69968 -0.00000 0.00000 -0.00000 0.00000 2.69968 A1 1.56308 0.00003 0.00011 -0.00013 -0.00001 1.56306 A2 1.86955 0.00004 0.00028 -0.00021 0.00007 1.86962 A3 2.09799 -0.00004 -0.00005 0.00005 0.00001 2.09799 A4 1.91032 0.00004 0.00002 0.00001 0.00002 1.91035 A5 2.27442 0.00000 0.00003 -0.00007 -0.00005 2.27437 A6 1.95693 0.00001 0.00001 0.00000 0.00001 1.95695 A7 1.79351 -0.00003 0.00001 -0.00004 -0.00003 1.79349 A8 1.79176 0.00000 0.00003 -0.00002 0.00001 1.79177 A9 1.87370 0.00007 0.00006 -0.00004 0.00003 1.87373 A10 1.90440 -0.00000 0.00034 -0.00041 -0.00007 1.90433 A11 1.93173 -0.00005 -0.00005 0.00007 0.00002 1.93175 A12 1.91959 -0.00004 -0.00018 -0.00001 -0.00019 1.91939 A13 1.90876 -0.00003 0.00026 -0.00040 -0.00014 1.90862 A14 1.92502 0.00006 -0.00042 0.00076 0.00034 1.92536 A15 1.94260 -0.00006 0.00025 -0.00042 -0.00016 1.94243 A16 1.97150 0.00012 -0.00031 0.00033 0.00003 1.97153 A17 1.85517 -0.00004 0.00041 -0.00089 -0.00048 1.85469 A18 1.92010 -0.00004 -0.00045 0.00088 0.00043 1.92053 A19 1.89890 0.00005 0.00006 0.00019 0.00025 1.89916 A20 1.87183 -0.00003 0.00006 -0.00016 -0.00010 1.87173 A21 1.94665 -0.00008 0.00020 -0.00040 -0.00020 1.94645 A22 1.89182 0.00005 -0.00006 0.00020 0.00014 1.89197 A23 1.87693 0.00001 -0.00015 0.00018 0.00003 1.87696 A24 1.89670 -0.00001 -0.00002 -0.00003 -0.00005 1.89665 A25 1.94531 0.00004 -0.00007 0.00029 0.00022 1.94553 A26 1.90540 -0.00001 0.00010 -0.00023 -0.00013 1.90526 A27 2.14784 0.00005 -0.00013 0.00027 0.00013 2.14797 A28 2.10613 -0.00003 -0.00002 0.00001 -0.00001 2.10612 A29 2.02920 -0.00002 0.00016 -0.00028 -0.00012 2.02908 A30 1.92583 0.00003 -0.00018 0.00044 0.00025 1.92609 A31 1.93117 -0.00004 0.00026 -0.00053 -0.00027 1.93090 A32 1.91955 0.00003 0.00000 0.00009 0.00009 1.91964 A33 1.89944 -0.00000 -0.00003 0.00004 0.00001 1.89945 A34 1.89638 -0.00002 -0.00006 0.00003 -0.00003 1.89635 A35 1.89070 -0.00001 0.00001 -0.00007 -0.00006 1.89064 A36 1.98165 -0.00003 -0.00009 0.00009 -0.00000 1.98165 A37 2.10875 -0.00004 0.00002 0.00006 0.00008 2.10883 A38 2.19243 0.00007 0.00010 -0.00018 -0.00009 2.19234 A39 2.08303 0.00002 -0.00011 0.00022 0.00011 2.08314 A40 2.04183 -0.00002 0.00017 -0.00030 -0.00013 2.04170 A41 2.15832 -0.00000 -0.00006 0.00008 0.00002 2.15834 A42 2.13437 0.00002 -0.00007 0.00015 0.00008 2.13445 A43 2.05668 -0.00001 -0.00002 0.00004 0.00002 2.05670 A44 2.09211 -0.00002 0.00009 -0.00019 -0.00010 2.09201 A45 1.99997 -0.00000 0.00011 -0.00017 -0.00005 1.99991 A46 2.07770 -0.00004 0.00005 -0.00011 -0.00005 2.07765 A47 2.20551 0.00004 -0.00017 0.00027 0.00011 2.20562 A48 2.04864 0.00001 -0.00001 0.00003 0.00002 2.04867 A49 2.11039 0.00000 -0.00005 0.00010 0.00005 2.11043 A50 2.12416 -0.00001 0.00006 -0.00013 -0.00007 2.12409 A51 2.06655 -0.00000 -0.00003 0.00004 0.00001 2.06656 A52 2.12106 0.00000 -0.00003 0.00006 0.00003 2.12109 A53 2.09558 -0.00000 0.00006 -0.00010 -0.00004 2.09554 A54 1.92714 -0.00002 -0.00003 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-0.00031 -3.07373 D43 1.12524 0.00003 -0.00013 -0.00020 -0.00033 1.12491 D44 -0.97529 0.00002 -0.00019 -0.00007 -0.00027 -0.97555 D45 -0.96668 -0.00000 -0.00015 -0.00024 -0.00038 -0.96707 D46 -3.05121 -0.00000 -0.00018 -0.00022 -0.00041 -3.05162 D47 1.13145 -0.00001 -0.00025 -0.00009 -0.00034 1.13111 D48 -3.09891 0.00001 -0.00012 0.00066 0.00054 -3.09837 D49 0.04756 0.00001 -0.00044 0.00092 0.00048 0.04804 D50 1.12350 -0.00002 -0.00033 0.00091 0.00058 1.12407 D51 -2.01322 -0.00003 -0.00065 0.00116 0.00051 -2.01271 D52 -0.98971 0.00002 -0.00001 0.00070 0.00069 -0.98902 D53 2.15676 0.00001 -0.00033 0.00095 0.00062 2.15738 D54 1.12220 0.00004 -0.00133 0.00213 0.00080 1.12300 D55 -0.98095 0.00005 -0.00134 0.00213 0.00079 -0.98016 D56 -3.06913 0.00005 -0.00152 0.00250 0.00098 -3.06815 D57 -1.07669 -0.00004 -0.00079 0.00134 0.00056 -1.07614 D58 3.10334 -0.00003 -0.00080 0.00135 0.00055 3.10389 D59 1.01516 -0.00002 -0.00098 0.00172 0.00074 1.01590 D60 -3.12248 -0.00002 -0.00064 0.00092 0.00028 -3.12221 D61 1.05755 -0.00001 -0.00066 0.00093 0.00027 1.05782 D62 -1.03063 0.00000 -0.00084 0.00130 0.00046 -1.03017 D63 1.92669 0.00003 -0.00295 0.00052 -0.00243 1.92427 D64 -1.24524 -0.00001 -0.00232 -0.00081 -0.00312 -1.24837 D65 -2.17407 0.00000 -0.00319 0.00090 -0.00228 -2.17635 D66 0.93718 -0.00004 -0.00255 -0.00043 -0.00298 0.93420 D67 -0.11149 0.00003 -0.00332 0.00152 -0.00180 -0.11329 D68 2.99975 -0.00001 -0.00268 0.00019 -0.00249 2.99726 D69 -0.00222 0.00000 0.00011 -0.00014 -0.00003 -0.00225 D70 3.14105 -0.00000 -0.00009 0.00007 -0.00002 3.14104 D71 3.13470 0.00001 0.00041 -0.00039 0.00003 3.13473 D72 -0.00522 0.00000 0.00022 -0.00017 0.00004 -0.00517 D73 -3.14151 -0.00000 -0.00000 -0.00000 -0.00001 -3.14151 D74 0.00851 -0.00000 -0.00004 0.00010 0.00006 0.00857 D75 0.00464 -0.00001 -0.00030 0.00024 -0.00007 0.00458 D76 -3.12853 -0.00001 -0.00033 0.00034 0.00000 -3.12852 D77 -3.13785 -0.00000 -0.00022 0.00025 0.00002 -3.13782 D78 0.00374 -0.00000 -0.00015 0.00012 -0.00003 0.00370 D79 0.00211 0.00000 -0.00003 0.00004 0.00001 0.00212 D80 -3.13950 -0.00000 0.00004 -0.00009 -0.00005 -3.13955 D81 -0.00109 0.00001 0.00020 -0.00017 0.00003 -0.00105 D82 -3.14099 0.00000 0.00010 -0.00010 -0.00000 -3.14100 D83 3.13192 0.00001 0.00023 -0.00027 -0.00004 3.13188 D84 -0.00799 0.00000 0.00013 -0.00021 -0.00007 -0.00806 D85 -0.00003 0.00003 -0.00059 0.00144 0.00086 0.00082 D86 -3.13979 0.00000 -0.00056 0.00102 0.00046 -3.13933 D87 3.13948 0.00002 0.00038 -0.00023 0.00015 3.13963 D88 -0.00027 -0.00000 0.00041 -0.00066 -0.00025 -0.00052 D89 -3.08246 0.00002 0.00038 0.00102 0.00141 -3.08106 D90 0.06018 0.00002 0.00044 0.00088 0.00132 0.06150 D91 0.06129 0.00003 -0.00062 0.00277 0.00214 0.06343 D92 -3.07925 0.00002 -0.00057 0.00262 0.00205 -3.07720 D93 -3.14148 0.00000 0.00003 0.00002 0.00004 -3.14144 D94 0.00183 -0.00000 -0.00009 0.00004 -0.00004 0.00179 D95 0.00012 0.00000 -0.00005 0.00015 0.00010 0.00022 D96 -3.13975 -0.00000 -0.00016 0.00017 0.00002 -3.13973 D97 3.14101 -0.00000 -0.00011 0.00004 -0.00006 3.14095 D98 -0.00232 -0.00000 0.00000 0.00002 0.00002 -0.00230 D99 -0.00224 -0.00000 -0.00001 -0.00002 -0.00003 -0.00227 D100 3.13761 0.00000 0.00010 -0.00004 0.00006 3.13767 D101 -3.13810 -0.00000 0.00008 -0.00007 0.00001 -3.13809 D102 0.00772 0.00000 -0.00004 0.00020 0.00016 0.00788 D103 0.00245 0.00000 0.00003 0.00007 0.00010 0.00254 D104 -3.13492 0.00000 -0.00009 0.00034 0.00025 -3.13467 D105 3.13858 0.00000 -0.00004 0.00003 -0.00001 3.13857 D106 -0.00112 0.00000 -0.00003 0.00004 0.00002 -0.00111 D107 -0.00199 -0.00000 0.00001 -0.00011 -0.00010 -0.00209 D108 3.14149 0.00000 0.00003 -0.00010 -0.00007 3.14142 D109 -0.00124 -0.00000 -0.00004 -0.00001 -0.00005 -0.00129 D110 -3.14081 0.00000 -0.00009 0.00014 0.00005 -3.14076 D111 3.13620 -0.00000 0.00007 -0.00028 -0.00020 3.13600 D112 -0.00338 -0.00000 0.00003 -0.00013 -0.00010 -0.00348 D113 0.00033 0.00000 -0.00004 0.00009 0.00006 0.00038 D114 -3.14022 -0.00000 0.00005 -0.00008 -0.00003 -3.14025 D115 3.14001 0.00000 -0.00005 0.00008 0.00003 3.14003 D116 -0.00054 -0.00000 0.00004 -0.00009 -0.00005 -0.00059 D117 -0.00047 0.00000 0.00002 -0.00001 0.00001 -0.00046 D118 -3.14152 0.00000 -0.00002 0.00010 0.00008 -3.14144 D119 3.13911 0.00000 0.00006 -0.00016 -0.00009 3.13902 D120 -0.00194 0.00000 0.00002 -0.00005 -0.00002 -0.00196 D121 0.00092 -0.00000 0.00002 -0.00003 -0.00001 0.00091 D122 -3.14121 -0.00000 0.00006 -0.00014 -0.00008 -3.14129 D123 3.14147 0.00000 -0.00007 0.00014 0.00007 3.14154 D124 -0.00066 -0.00000 -0.00003 0.00003 -0.00000 -0.00066 Item Value Threshold Converged? Maximum Force 0.000252 0.000002 NO RMS Force 0.000031 0.000001 NO Maximum Displacement 0.011119 0.000006 NO RMS Displacement 0.002962 0.000004 NO Predicted change in Energy=-1.984846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762239 -1.593913 2.558518 2 9 0 -3.572674 -1.277084 1.664267 3 9 0 -6.950489 -1.305306 -1.573217 4 8 0 -0.926753 0.491517 -1.187661 5 7 0 -2.338100 2.043438 0.860913 6 7 0 1.552488 -0.730939 0.278897 7 7 0 -2.056380 2.826143 -0.204240 8 7 0 -3.814165 3.659246 0.935211 9 7 0 8.536690 1.806608 -1.374829 10 6 0 -1.599301 -0.113178 -0.111194 11 6 0 -0.841663 -1.436701 0.227356 12 6 0 -1.566777 0.840780 1.106624 13 6 0 -3.049614 -0.440576 -0.493140 14 6 0 -0.674502 -2.315193 -1.015490 15 6 0 0.496979 -1.198219 0.874494 16 6 0 -3.964631 -1.000708 0.400012 17 6 0 -3.520653 -0.189384 -1.784241 18 6 0 2.634213 -0.649860 1.128025 19 6 0 -5.275997 -1.300451 0.068811 20 6 0 -4.828447 -0.472789 -2.166905 21 6 0 -3.387661 2.552411 1.524448 22 6 0 2.387563 -1.076672 2.410282 23 6 0 -5.685594 -1.024546 -1.227399 24 6 0 3.909365 -0.131005 0.611894 25 6 0 -2.971828 3.778364 -0.117592 26 6 0 5.066410 -0.090247 1.405700 27 6 0 3.980867 0.339306 -0.708212 28 6 0 6.257189 0.406217 0.901986 29 6 0 5.166738 0.837893 -1.223745 30 6 0 6.314610 0.874874 -0.419465 31 6 0 7.540643 1.387730 -0.943629 32 1 0 -1.463210 -1.968310 0.954242 33 1 0 -0.529890 1.128917 1.297797 34 1 0 -1.975775 0.364529 1.997416 35 1 0 -0.041168 -1.816284 -1.750504 36 1 0 -1.645162 -2.526110 -1.471417 37 1 0 -0.209728 -3.265815 -0.741336 38 1 0 -1.187766 1.433328 -1.197484 39 1 0 -2.827776 0.234007 -2.502493 40 1 0 -5.949524 -1.733317 0.798762 41 1 0 -5.180776 -0.273254 -3.172613 42 1 0 -3.794696 2.096604 2.416298 43 1 0 3.056680 -1.113689 3.257978 44 1 0 -3.023709 4.582751 -0.838621 45 1 0 5.044451 -0.452533 2.428053 46 1 0 3.088620 0.308667 -1.323185 47 1 0 7.145073 0.432011 1.524595 48 1 0 5.209964 1.199988 -2.245487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437515 0.000000 3 F 8.754467 4.678860 0.000000 4 O 4.608207 4.273447 6.297827 0.000000 5 N 5.071911 3.632550 6.197839 2.932067 0.000000 6 N 2.562399 5.337117 8.721287 3.129190 4.813791 7 N 5.925735 4.756778 6.549448 2.773743 1.351497 8 N 7.153620 4.995717 6.385570 4.783120 2.189777 9 N 9.352905 12.860092 15.797977 9.556215 11.104759 10 C 3.859638 2.898473 5.673966 1.405973 2.478267 11 C 2.833996 3.090083 6.370014 2.393228 3.840844 12 C 3.668793 2.969838 6.385263 2.407356 1.449723 13 C 5.017273 2.372287 4.138979 2.420268 2.917197 14 C 3.918928 4.081442 6.381140 2.823278 5.028529 15 C 1.750106 4.146328 7.840123 3.022368 4.306529 16 C 5.230138 1.352166 3.591902 3.738469 3.482077 17 C 6.259027 3.616352 3.612975 2.747335 3.657973 18 C 2.538076 6.261503 9.979620 4.398366 5.661192 19 C 6.537971 2.333953 2.345251 4.868860 4.521091 20 C 7.405560 4.111172 2.355549 4.136668 4.658424 21 C 5.956759 3.836511 6.096823 4.202248 1.341980 22 C 1.712071 6.010086 10.154789 5.137033 5.870904 23 C 7.498793 3.590256 1.341035 4.994657 4.997928 24 C 3.979176 7.642113 11.139574 5.197496 6.619745 25 C 7.068676 5.393848 6.617574 4.016309 2.090228 26 C 4.702753 8.724059 12.440103 6.556063 7.725035 27 C 4.976789 8.080679 11.088171 4.933333 6.730198 28 C 6.077754 10.002040 13.546170 7.482174 8.749924 29 C 6.294346 9.444102 12.310265 6.103434 7.881733 30 C 6.766987 10.331082 13.492486 7.292080 8.824642 31 C 8.191580 11.722123 14.752685 8.518188 10.063592 32 H 2.768844 2.330616 6.077652 3.305494 4.107099 33 H 3.266928 3.896368 7.442597 2.596398 2.072881 34 H 3.412778 2.314297 6.347090 3.355785 2.059527 35 H 4.388915 4.941956 6.930458 2.535153 5.195464 36 H 4.785911 3.886886 5.444926 3.114917 5.176939 37 H 3.824789 4.588179 7.069192 3.851088 5.940146 38 H 5.203292 4.606923 6.391421 0.977359 2.435672 39 H 6.468642 4.494459 4.497755 2.325722 3.850497 40 H 6.940024 2.570342 2.609868 5.841575 5.225909 41 H 8.361186 5.195101 2.599055 4.756219 5.451349 42 H 5.865646 3.463613 6.119497 4.877492 2.131601 43 H 2.446286 6.820187 11.113981 6.181272 6.694551 44 H 8.001571 6.395583 7.115367 4.610558 3.131547 45 H 4.433633 8.690115 12.673435 7.044139 7.949078 46 H 4.909121 7.470764 10.171093 4.021817 6.101557 47 H 6.775982 10.854060 14.536147 8.515530 9.641978 48 H 7.118048 9.927578 12.434028 6.267393 8.205754 6 7 8 9 10 6 N 0.000000 7 N 5.090204 0.000000 8 N 6.964585 2.254377 0.000000 9 N 7.612689 10.706206 12.700873 0.000000 10 C 3.235363 2.976102 4.497973 10.393299 0.000000 11 C 2.496541 4.453498 5.941843 10.051844 1.562160 12 C 3.589603 2.428938 3.608862 10.448468 1.547312 13 C 4.675436 3.426576 4.408317 11.835102 1.535083 14 C 3.024034 5.385262 7.025427 10.097744 2.553796 15 C 1.298918 4.886593 6.494968 8.872733 2.557984 16 C 5.525038 4.318719 4.693000 12.934996 2.577563 17 C 5.503324 3.705928 4.721601 12.228292 2.548820 18 C 1.377578 5.988254 7.758038 6.865693 4.443684 19 C 6.855413 5.241113 5.242727 14.231242 3.867831 20 C 6.838488 4.734909 5.265510 13.581234 3.844822 21 C 6.061094 2.199000 1.324458 12.294396 3.602627 22 C 2.315099 6.466554 7.941422 7.775097 4.814691 23 C 7.398984 5.389420 5.487898 14.502087 4.332932 24 C 2.454725 6.708271 8.609497 5.395697 5.555949 25 C 6.400036 1.323737 1.353556 11.743698 4.126496 26 C 3.745372 7.863292 9.651148 4.834485 6.836168 27 C 2.831402 6.548794 8.630491 4.832481 5.630226 28 C 4.880121 8.728987 10.583737 3.512990 7.938561 29 C 4.216867 7.560817 9.658040 3.509674 6.922542 30 C 5.073869 8.598096 10.591504 2.592004 7.981307 31 C 6.468487 9.732347 11.731218 1.163401 9.299690 32 H 3.328906 4.967968 6.098913 10.939496 2.143640 33 H 2.972124 2.732555 4.161790 9.476553 2.161410 34 H 4.074555 3.303533 3.919581 11.133892 2.194579 35 H 2.799318 5.291894 7.171471 9.319127 2.831199 36 H 4.063398 5.515564 6.982482 11.065798 2.770298 37 H 3.251442 6.388313 7.984938 10.130677 3.502444 38 H 3.791140 1.918582 4.049823 9.733234 1.934183 39 H 5.277686 3.549111 4.952073 11.528044 2.710719 40 H 7.586514 6.078754 5.801560 15.070035 4.730466 41 H 7.580187 5.308423 5.848623 13.990237 4.714326 42 H 6.415284 3.228187 2.153102 12.904256 4.011373 43 H 3.359168 7.324793 8.682434 7.747357 5.833566 44 H 7.101108 2.103292 2.150387 11.901147 4.960830 45 H 4.109767 8.252301 9.879796 5.635722 7.120560 46 H 2.450948 5.836158 7.998448 5.650484 4.860398 47 H 5.846471 9.663719 11.439725 3.497538 8.912750 48 H 4.845423 7.720804 9.879256 3.491868 7.255736 11 12 13 14 15 11 C 0.000000 12 C 2.546728 0.000000 13 C 2.527138 2.529807 0.000000 14 C 1.531129 3.906365 3.070537 0.000000 15 C 1.505863 2.910411 3.875922 2.488381 0.000000 16 C 3.157978 3.104849 1.395968 3.815293 4.491114 17 C 3.574815 3.638127 1.397109 3.634641 4.922193 18 C 3.675873 4.457666 5.914209 4.279671 2.220979 19 C 4.439259 4.406840 2.451929 4.835201 5.829822 20 C 4.749322 4.804159 2.442698 4.687800 6.175477 21 C 4.906890 2.533747 3.625315 6.124221 5.438758 22 C 3.914421 4.583989 6.196562 4.758791 2.438796 23 C 5.074431 5.088394 2.797954 5.178969 6.532405 24 C 4.942164 5.583660 7.052966 5.332063 3.585008 25 C 5.643890 3.478832 4.236335 6.573839 6.146807 26 C 6.173067 6.704881 8.342552 6.615936 4.731752 27 C 5.223628 5.858453 7.076874 5.367798 4.123885 28 C 7.365133 7.838697 9.448811 7.689677 5.979549 29 C 6.586377 7.125367 8.347257 6.641190 5.509538 30 C 7.548113 8.027850 9.456455 7.705807 6.310062 31 C 8.922537 9.351352 10.756355 9.011404 7.720486 32 H 1.094208 2.815126 2.635445 2.149938 2.107543 33 H 2.797399 1.093025 3.466955 4.151398 2.578606 34 H 2.768349 1.089773 2.829169 4.236960 3.133312 35 H 2.167211 4.189350 3.538966 1.090994 2.749949 36 H 2.172154 4.241272 2.697956 1.092948 3.443162 37 H 2.164108 4.703261 4.013543 1.093095 2.717590 38 H 3.222890 2.409082 2.733878 3.787871 3.749199 39 H 3.766694 3.870920 2.131143 3.653243 4.950688 40 H 5.148274 5.092074 3.427779 5.608560 6.469115 41 H 5.633942 5.710861 3.427743 5.397147 7.033600 42 H 5.098638 2.873319 3.931572 6.401307 5.625966 43 H 4.948341 5.461192 7.197971 5.798953 3.498601 44 H 6.490873 4.461947 5.035260 7.289148 6.982093 45 H 6.360660 6.864923 8.605080 6.930650 4.863033 46 H 4.571391 5.278242 6.239251 4.597869 3.717137 47 H 8.304389 8.731445 10.429013 8.668617 6.875859 48 H 7.049062 7.569009 8.601325 6.963931 6.139863 16 17 18 19 20 16 C 0.000000 17 C 2.371988 0.000000 18 C 6.648145 6.824639 0.000000 19 C 1.385360 2.783793 8.007286 0.000000 20 C 2.759337 1.391789 8.159608 2.425645 0.000000 21 C 3.771195 4.299134 6.831885 4.530921 4.985357 22 C 6.663131 7.299885 1.373750 8.016403 8.566570 23 C 2.368702 2.386323 8.654917 1.387102 1.386293 24 C 7.924714 7.807050 1.470243 9.275420 9.175396 25 C 4.908473 4.338427 7.251787 5.580170 5.071392 26 C 9.132362 9.160960 2.511145 10.498440 10.527014 27 C 8.133557 7.596720 2.482679 9.433033 8.966120 28 C 10.330394 10.157596 3.780523 11.688511 11.536121 29 C 9.455101 8.765855 3.762700 10.737501 10.124780 30 C 10.481038 9.986373 4.273741 11.803077 11.359466 31 C 11.827144 11.204739 5.702331 13.134596 12.567908 32 H 2.738710 3.859655 4.307828 3.970815 4.827315 33 H 4.139900 4.492386 3.633788 5.471542 5.748671 34 H 2.893289 4.122426 4.799668 4.169310 5.116680 35 H 4.547905 3.841192 4.099285 5.565916 4.989630 36 H 3.347989 3.012576 5.347005 4.130073 3.851381 37 H 4.531300 4.638351 4.292521 5.494186 5.582634 38 H 4.023370 2.901696 4.935097 5.078453 4.222276 39 H 3.352834 1.084077 6.617794 3.867809 2.148223 40 H 2.153025 3.867175 8.658107 1.083439 3.411880 41 H 3.843417 2.165784 8.928122 3.401622 1.084158 42 H 3.699680 4.790132 7.108698 4.386904 5.355013 43 H 7.581526 8.339041 2.220431 8.924078 9.592462 44 H 5.796082 4.890238 7.953615 6.364613 5.529910 45 H 9.250784 9.548490 2.745589 10.620576 10.889819 46 H 7.377819 6.644028 2.670897 8.630975 8.000155 47 H 11.258015 11.184464 4.655703 12.625519 12.562286 48 H 9.798721 8.852501 4.630012 11.025586 10.177134 21 22 23 24 25 21 C 0.000000 22 C 6.878093 0.000000 23 C 5.064364 8.855016 0.000000 24 C 7.828158 2.538576 9.810436 0.000000 25 C 2.090974 7.660587 5.627089 7.947712 0.000000 26 C 8.858276 3.026292 11.109082 1.403760 9.049853 27 C 8.011106 3.777383 9.775997 1.403206 7.779198 28 C 9.900341 4.409981 12.215213 2.425910 9.878546 29 C 9.147124 4.959388 11.010985 2.426792 8.723887 30 C 10.036284 5.218976 12.176430 2.803694 9.734440 31 C 11.263912 6.623914 13.447414 4.232303 10.812470 32 H 4.946268 4.212306 4.845490 5.688361 6.037302 33 H 3.200713 3.822798 6.131500 4.665281 3.871169 34 H 2.646498 4.613701 5.108005 6.066308 4.137590 35 H 6.403891 4.874208 5.723638 4.901816 6.523439 36 H 6.148406 5.781983 4.317329 6.397616 6.583257 37 H 7.006054 4.633677 5.936721 5.350252 7.592016 38 H 3.674343 5.665603 5.125670 5.630429 3.138190 39 H 4.680248 7.283749 3.372972 7.431131 4.274455 40 H 5.045515 8.516759 2.162717 9.989995 6.331271 41 H 5.767324 9.438959 2.145493 9.847507 5.534276 42 H 1.081127 6.949104 5.156898 8.220138 3.150560 43 H 7.614128 1.080590 9.826184 2.948643 8.465787 44 H 3.136692 8.477400 6.219209 8.508290 1.081487 45 H 8.997038 2.729271 11.350039 2.165695 9.414963 46 H 7.421968 4.043443 8.875441 2.147433 7.086697 47 H 10.744049 5.068972 13.203070 3.408785 10.781769 48 H 9.484757 5.901299 11.166837 3.409946 8.838421 26 27 28 29 30 26 C 0.000000 27 C 2.414858 0.000000 28 C 1.384977 2.789060 0.000000 29 C 2.790249 1.385876 2.427789 0.000000 30 C 2.412611 2.411755 1.403271 1.402086 0.000000 31 C 3.718278 3.718415 2.452940 2.452796 1.428609 32 H 6.809322 6.142217 8.077480 7.521610 8.394358 33 H 5.728575 4.999449 6.836915 6.236540 7.061212 34 H 7.081618 6.542373 8.305625 7.849550 8.650564 35 H 6.247254 4.680781 7.186412 5.868937 7.029219 36 H 7.697820 6.359662 8.756640 7.601305 8.719591 37 H 6.521628 5.528027 7.616124 6.780820 7.734074 38 H 6.943526 5.305756 7.803210 6.382394 7.563256 39 H 8.814606 7.041886 9.703439 8.118629 9.398561 40 H 11.154319 10.255701 12.393228 11.587619 12.597449 41 H 11.224939 9.507061 12.161048 10.587907 11.876107 42 H 9.182746 8.562129 10.304900 9.754054 10.570348 43 H 2.918455 4.323885 4.254888 5.324176 5.300196 44 H 9.608533 8.190721 10.325126 9.014194 10.056254 45 H 1.084869 3.405052 2.130040 3.875020 3.388757 46 H 3.393759 1.084083 3.873079 2.146752 3.397693 47 H 2.146563 3.873786 1.084733 3.410560 2.159900 48 H 3.875111 2.148178 3.410769 1.084869 2.158773 31 32 33 34 35 31 C 0.000000 32 H 9.794605 0.000000 33 H 8.380004 3.252988 0.000000 34 H 10.012936 2.606353 1.778859 0.000000 35 H 8.270466 3.059569 4.266755 4.748216 0.000000 36 H 9.998786 2.495610 4.719280 4.527461 1.776102 37 H 9.042381 2.475828 4.855331 4.878431 1.774252 38 H 8.732219 4.034468 2.598440 3.459866 3.490057 39 H 10.548234 4.319868 4.530270 4.581717 3.540390 40 H 13.955696 4.495154 6.149296 4.650635 6.435394 41 H 13.021587 5.807275 6.601620 6.116208 5.551477 42 H 11.844050 4.908866 3.584191 2.546374 6.838267 43 H 6.634495 5.144606 4.662089 5.394418 5.930867 44 H 11.037423 6.968925 4.765751 5.189862 7.118619 45 H 4.581024 6.842466 5.903536 7.080721 6.721880 46 H 4.596624 5.575881 4.542683 6.056204 3.807045 47 H 2.676192 8.954852 7.709875 9.133345 8.211161 48 H 2.676218 8.050319 6.745801 8.386601 6.075961 36 37 38 39 40 36 H 0.000000 37 H 1.772188 0.000000 38 H 3.995172 4.821470 0.000000 39 H 3.174892 4.712176 2.414757 0.000000 40 H 4.930493 6.137239 6.056977 4.951157 0.000000 41 H 4.524378 6.291092 4.770501 2.498596 4.300532 42 H 6.411264 7.181795 4.505046 5.347776 4.682734 43 H 6.816849 5.594245 6.659861 8.344227 9.356462 44 H 7.268888 8.338342 3.663105 4.660304 7.150813 45 H 8.016016 6.750258 7.452618 9.314160 11.187603 46 H 5.519658 4.898425 4.423589 6.033248 9.505808 47 H 9.746528 8.538235 8.823183 10.757061 13.292251 48 H 7.840647 7.181847 6.487196 8.099657 11.933394 41 42 43 44 45 41 H 0.000000 42 H 6.226827 0.000000 43 H 10.484012 7.612868 0.000000 44 H 5.803554 4.167715 9.284539 0.000000 45 H 11.659968 9.199389 2.253250 10.055866 0.000000 46 H 8.493640 8.034954 4.796996 7.474166 4.298429 47 H 13.209380 11.101556 4.701996 11.234659 2.451789 48 H 10.535534 10.179394 6.346484 9.011977 4.959859 46 47 48 46 H 0.000000 47 H 4.957810 0.000000 48 H 2.478951 4.306734 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743496 0.0623452 0.0595064 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8353131577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000359 -0.000135 0.000416 Rot= 1.000000 0.000098 -0.000024 0.000012 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41314563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2272 2253. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1629 973. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20943040 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011068 -0.000001951 -0.000071501 2 9 0.000013449 0.000010064 -0.000017678 3 9 -0.000004619 0.000002967 -0.000000708 4 8 -0.000033075 0.000033199 -0.000044126 5 7 -0.000006925 0.000030990 0.000022525 6 7 0.000054366 -0.000042094 0.000007726 7 7 0.000009850 -0.000009692 -0.000008749 8 7 0.000004021 0.000005564 0.000015050 9 7 0.000076910 -0.000033041 0.000148875 10 6 0.000009198 0.000043285 0.000029235 11 6 -0.000002257 0.000020937 0.000057961 12 6 -0.000001770 -0.000018013 -0.000011188 13 6 0.000019266 -0.000018663 -0.000014591 14 6 0.000031987 0.000020157 0.000056885 15 6 -0.000018571 -0.000065337 -0.000011161 16 6 -0.000008892 -0.000001138 0.000013264 17 6 0.000005057 -0.000006351 0.000035382 18 6 -0.000032348 0.000040459 0.000019950 19 6 0.000019697 0.000006326 0.000004730 20 6 -0.000002458 -0.000006132 -0.000015365 21 6 -0.000014415 -0.000021470 -0.000004505 22 6 0.000024844 -0.000009700 0.000007243 23 6 -0.000003381 0.000007589 -0.000011966 24 6 0.000016893 -0.000001249 0.000015736 25 6 -0.000002564 -0.000013988 -0.000003226 26 6 -0.000006171 -0.000022025 -0.000001188 27 6 0.000001628 0.000012208 -0.000002751 28 6 -0.000038479 -0.000006657 -0.000014628 29 6 0.000018140 0.000014746 -0.000031088 30 6 0.000096379 -0.000040096 0.000186391 31 6 -0.000164050 0.000066923 -0.000318578 32 1 -0.000020043 -0.000009614 0.000024199 33 1 -0.000029865 -0.000012198 -0.000034689 34 1 -0.000012143 0.000011194 -0.000001147 35 1 -0.000003934 0.000005751 -0.000012563 36 1 -0.000011097 0.000002632 -0.000011237 37 1 -0.000008025 -0.000014042 -0.000017263 38 1 0.000004751 0.000001804 -0.000010738 39 1 0.000004216 0.000018815 -0.000002402 40 1 0.000003258 0.000000062 0.000000687 41 1 0.000002442 0.000003012 -0.000000401 42 1 0.000000661 -0.000000303 0.000005963 43 1 0.000005816 0.000000626 0.000013838 44 1 0.000002372 0.000001505 0.000003766 45 1 -0.000011797 -0.000012084 0.000003389 46 1 0.000002556 0.000002599 0.000001321 47 1 -0.000000279 0.000000702 -0.000000007 48 1 -0.000001669 0.000001719 -0.000000672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318578 RMS 0.000042447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375142 RMS 0.000030383 Search for a local minimum. Step number 9 out of a maximum of 288 All quantities 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 DE= -8.36D-08 DEPred=-1.98D-06 R= 4.21D-02 Trust test= 4.21D-02 RLast= 1.37D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00158 0.00304 0.00384 0.00714 0.00869 Eigenvalues --- 0.01020 0.01090 0.01384 0.01486 0.01669 Eigenvalues --- 0.01716 0.01749 0.01773 0.01868 0.02040 Eigenvalues --- 0.02053 0.02118 0.02125 0.02136 0.02155 Eigenvalues --- 0.02164 0.02166 0.02174 0.02200 0.02204 Eigenvalues --- 0.02214 0.02222 0.02232 0.02263 0.02265 Eigenvalues --- 0.02272 0.02327 0.02483 0.02518 0.02549 Eigenvalues --- 0.02619 0.02901 0.04078 0.04759 0.04924 Eigenvalues --- 0.05316 0.05431 0.05606 0.05651 0.05774 Eigenvalues --- 0.07256 0.07359 0.07906 0.09305 0.12767 Eigenvalues --- 0.14999 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16005 0.16009 0.16037 0.16138 0.16328 Eigenvalues --- 0.17582 0.19257 0.20163 0.22028 0.22391 Eigenvalues --- 0.22964 0.23056 0.23195 0.23506 0.23890 Eigenvalues --- 0.23952 0.24116 0.24480 0.24716 0.24993 Eigenvalues --- 0.25000 0.25024 0.25119 0.25326 0.25597 Eigenvalues --- 0.25917 0.27349 0.27763 0.28891 0.29847 Eigenvalues --- 0.30212 0.31216 0.32220 0.33719 0.34435 Eigenvalues --- 0.34473 0.34536 0.34657 0.34742 0.35004 Eigenvalues --- 0.35413 0.35418 0.35429 0.35497 0.35515 Eigenvalues --- 0.35529 0.35582 0.35737 0.35815 0.35862 Eigenvalues --- 0.35931 0.39495 0.41195 0.41421 0.42219 Eigenvalues --- 0.42785 0.43345 0.44828 0.45097 0.45162 Eigenvalues --- 0.46504 0.46549 0.47193 0.47261 0.47530 Eigenvalues --- 0.47940 0.48023 0.48129 0.48797 0.51680 Eigenvalues --- 0.52696 0.54525 0.54985 0.56971 0.58141 Eigenvalues --- 0.60734 0.64243 1.25593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.50132140D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62834 0.42791 -0.01321 -0.00867 -0.05010 RFO-DIIS coefs: 0.00176 0.01423 0.01051 -0.01076 Iteration 1 RMS(Cart)= 0.00260559 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30722 -0.00004 0.00009 -0.00021 -0.00012 3.30710 R2 3.23535 0.00000 -0.00000 0.00001 0.00000 3.23535 R3 2.55522 -0.00001 0.00001 -0.00003 -0.00002 2.55520 R4 2.53419 0.00000 -0.00001 0.00002 0.00001 2.53420 R5 2.65690 0.00004 -0.00002 0.00011 0.00008 2.65699 R6 1.84694 -0.00000 0.00000 -0.00001 -0.00001 1.84693 R7 2.55396 -0.00001 -0.00001 -0.00000 -0.00001 2.55395 R8 2.73958 -0.00000 0.00001 -0.00002 -0.00000 2.73958 R9 2.53598 -0.00000 0.00001 -0.00002 -0.00001 2.53597 R10 2.45460 0.00002 -0.00002 0.00006 0.00003 2.45463 R11 2.60324 -0.00001 0.00005 -0.00008 -0.00003 2.60321 R12 2.50150 -0.00000 0.00000 -0.00001 -0.00000 2.50150 R13 2.50286 -0.00000 0.00000 -0.00001 -0.00000 2.50286 R14 2.55785 0.00001 -0.00001 0.00003 0.00002 2.55787 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95206 0.00007 0.00018 -0.00014 0.00004 2.95210 R17 2.92400 -0.00004 0.00007 -0.00020 -0.00012 2.92387 R18 2.90089 -0.00005 -0.00023 0.00026 0.00003 2.90092 R19 2.89341 -0.00002 0.00006 -0.00012 -0.00006 2.89336 R20 2.84567 0.00000 0.00010 -0.00011 -0.00002 2.84565 R21 2.06775 0.00003 -0.00001 0.00006 0.00006 2.06781 R22 2.06552 -0.00004 0.00000 -0.00007 -0.00007 2.06545 R23 2.05937 -0.00000 0.00004 -0.00006 -0.00002 2.05935 R24 2.63800 -0.00003 -0.00007 0.00008 0.00001 2.63800 R25 2.64015 -0.00002 -0.00000 -0.00003 -0.00003 2.64012 R26 2.06168 0.00001 -0.00004 0.00009 0.00005 2.06173 R27 2.06537 0.00001 -0.00001 0.00003 0.00002 2.06539 R28 2.06565 0.00001 -0.00002 0.00004 0.00003 2.06568 R29 2.61795 -0.00001 -0.00000 -0.00001 -0.00001 2.61794 R30 2.63010 0.00000 -0.00001 0.00001 0.00001 2.63011 R31 2.04861 0.00001 0.00001 0.00001 0.00001 2.04862 R32 2.59601 -0.00001 -0.00002 0.00002 -0.00000 2.59601 R33 2.77836 -0.00001 -0.00002 0.00001 -0.00001 2.77835 R34 2.62124 0.00002 0.00001 0.00001 0.00002 2.62126 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00003 -0.00004 -0.00001 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04303 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04202 0.00002 -0.00002 0.00005 0.00003 2.04205 R40 2.65272 -0.00003 0.00001 -0.00005 -0.00003 2.65269 R41 2.65167 0.00001 -0.00002 0.00004 0.00002 2.65169 R42 2.04371 -0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61723 0.00001 0.00000 -0.00000 0.00000 2.61723 R44 2.05010 0.00001 -0.00000 0.00001 0.00001 2.05011 R45 2.61893 -0.00000 -0.00001 0.00001 0.00000 2.61893 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.65180 0.00001 0.00001 0.00000 0.00001 2.65181 R48 2.04985 0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64956 -0.00001 -0.00000 -0.00000 -0.00000 2.64955 R50 2.05010 0.00000 -0.00000 0.00001 0.00000 2.05011 R51 2.69968 -0.00000 0.00000 -0.00000 -0.00000 2.69968 A1 1.56306 0.00004 0.00004 0.00004 0.00008 1.56315 A2 1.86962 0.00002 -0.00002 0.00014 0.00011 1.86973 A3 2.09799 -0.00001 0.00003 -0.00008 -0.00005 2.09794 A4 1.91035 0.00002 -0.00004 0.00010 0.00006 1.91041 A5 2.27437 -0.00001 0.00002 -0.00003 -0.00002 2.27435 A6 1.95695 0.00002 0.00003 0.00002 0.00004 1.95699 A7 1.79349 -0.00001 0.00003 -0.00007 -0.00004 1.79344 A8 1.79177 -0.00000 -0.00002 0.00002 0.00001 1.79178 A9 1.87373 0.00003 0.00008 0.00023 0.00031 1.87404 A10 1.90433 -0.00000 0.00014 0.00002 0.00016 1.90448 A11 1.93175 -0.00002 -0.00007 -0.00017 -0.00024 1.93151 A12 1.91939 0.00003 0.00026 -0.00032 -0.00006 1.91933 A13 1.90862 -0.00004 -0.00006 -0.00015 -0.00022 1.90841 A14 1.92536 -0.00000 -0.00032 0.00038 0.00005 1.92541 A15 1.94243 -0.00006 0.00009 -0.00025 -0.00015 1.94228 A16 1.97153 0.00012 -0.00006 0.00062 0.00056 1.97209 A17 1.85469 -0.00001 -0.00001 -0.00014 -0.00015 1.85454 A18 1.92053 -0.00006 0.00022 -0.00046 -0.00024 1.92029 A19 1.89916 0.00003 -0.00016 0.00020 0.00003 1.89919 A20 1.87173 -0.00002 -0.00011 0.00005 -0.00006 1.87167 A21 1.94645 -0.00000 0.00004 -0.00010 -0.00006 1.94638 A22 1.89197 0.00002 -0.00010 0.00024 0.00014 1.89210 A23 1.87696 -0.00002 -0.00003 -0.00003 -0.00006 1.87690 A24 1.89665 -0.00002 0.00011 -0.00026 -0.00015 1.89650 A25 1.94553 0.00002 -0.00001 0.00006 0.00005 1.94558 A26 1.90526 0.00001 -0.00002 0.00011 0.00010 1.90536 A27 2.14797 -0.00000 -0.00017 0.00026 0.00009 2.14806 A28 2.10612 -0.00001 0.00008 -0.00014 -0.00006 2.10606 A29 2.02908 0.00002 0.00009 -0.00012 -0.00002 2.02906 A30 1.92609 0.00000 -0.00005 0.00008 0.00003 1.92612 A31 1.93090 -0.00001 0.00011 -0.00020 -0.00009 1.93081 A32 1.91964 0.00003 -0.00006 0.00022 0.00016 1.91980 A33 1.89945 -0.00001 0.00003 -0.00011 -0.00008 1.89937 A34 1.89635 -0.00001 -0.00005 0.00008 0.00003 1.89638 A35 1.89064 -0.00001 0.00001 -0.00007 -0.00006 1.89058 A36 1.98165 -0.00003 -0.00006 -0.00001 -0.00007 1.98158 A37 2.10883 -0.00001 0.00012 -0.00029 -0.00017 2.10866 A38 2.19234 0.00004 -0.00007 0.00028 0.00022 2.19256 A39 2.08314 -0.00002 -0.00007 0.00007 -0.00000 2.08314 A40 2.04170 0.00003 0.00010 -0.00009 0.00001 2.04171 A41 2.15834 -0.00001 -0.00003 0.00002 -0.00001 2.15833 A42 2.13445 0.00001 -0.00007 0.00012 0.00005 2.13449 A43 2.05670 -0.00000 0.00002 -0.00005 -0.00002 2.05668 A44 2.09201 -0.00000 0.00005 -0.00007 -0.00002 2.09199 A45 1.99991 0.00001 0.00003 -0.00002 0.00001 1.99993 A46 2.07765 -0.00002 0.00002 -0.00012 -0.00009 2.07755 A47 2.20562 0.00001 -0.00006 0.00014 0.00008 2.20570 A48 2.04867 0.00000 -0.00002 0.00004 0.00002 2.04869 A49 2.11043 -0.00000 -0.00000 -0.00001 -0.00001 2.11042 A50 2.12409 0.00000 0.00002 -0.00003 -0.00001 2.12408 A51 2.06656 -0.00001 0.00000 -0.00003 -0.00002 2.06653 A52 2.12109 0.00000 -0.00001 0.00002 0.00001 2.12110 A53 2.09554 0.00001 0.00001 0.00001 0.00002 2.09555 A54 1.92712 -0.00001 0.00003 -0.00007 -0.00004 1.92708 A55 2.14413 0.00000 -0.00002 0.00004 0.00002 2.14415 A56 2.21192 0.00000 -0.00001 0.00003 0.00002 2.21193 A57 1.92317 -0.00003 -0.00004 -0.00004 -0.00007 1.92310 A58 2.10548 0.00001 0.00004 -0.00003 0.00000 2.10549 A59 2.25453 0.00002 0.00000 0.00007 0.00007 2.25460 A60 2.06901 0.00000 -0.00001 0.00002 0.00001 2.06902 A61 2.08491 0.00000 -0.00001 0.00001 0.00000 2.08491 A62 2.12927 -0.00000 0.00002 -0.00004 -0.00001 2.12926 A63 2.12540 -0.00001 0.00001 0.00001 0.00002 2.12542 A64 2.08603 -0.00000 -0.00001 -0.00002 -0.00004 2.08600 A65 2.07175 0.00001 0.00000 0.00001 0.00002 2.07177 A66 2.00201 0.00001 -0.00000 0.00002 0.00002 2.00203 A67 2.12300 -0.00000 0.00000 -0.00002 -0.00001 2.12299 A68 2.15816 -0.00000 -0.00000 -0.00000 -0.00000 2.15815 A69 2.10996 -0.00002 -0.00000 -0.00002 -0.00003 2.10993 A70 2.10194 -0.00001 0.00001 -0.00004 -0.00002 2.10192 A71 2.07128 0.00002 -0.00001 0.00006 0.00005 2.07133 A72 2.11081 0.00001 0.00001 0.00000 0.00001 2.11081 A73 2.07404 -0.00000 -0.00000 -0.00001 -0.00001 2.07403 A74 2.09834 -0.00000 -0.00000 0.00001 0.00001 2.09834 A75 2.09139 0.00001 -0.00000 0.00003 0.00002 2.09141 A76 2.09847 -0.00001 -0.00000 -0.00001 -0.00001 2.09847 A77 2.09333 -0.00001 0.00000 -0.00002 -0.00002 2.09331 A78 2.09052 -0.00001 -0.00000 -0.00002 -0.00002 2.09050 A79 2.09962 0.00001 0.00000 -0.00000 0.00000 2.09962 A80 2.09304 0.00001 -0.00000 0.00002 0.00002 2.09306 A81 2.09194 0.00000 0.00000 -0.00000 -0.00000 2.09194 A82 2.09500 0.00007 0.00004 0.00003 0.00007 2.09506 A83 2.09624 -0.00007 -0.00004 -0.00003 -0.00006 2.09618 A84 3.14597 -0.00038 -0.00266 -0.00212 -0.00478 3.14119 A85 3.14122 0.00000 0.00013 -0.00015 -0.00003 3.14119 D1 0.00698 0.00001 -0.00060 0.00139 0.00079 0.00777 D2 3.12104 -0.00000 -0.00088 0.00082 -0.00007 3.12098 D3 -0.00413 0.00000 0.00065 -0.00113 -0.00048 -0.00461 D4 3.13616 -0.00000 0.00046 -0.00082 -0.00036 3.13580 D5 -2.80274 -0.00004 -0.00033 0.00004 -0.00029 -2.80303 D6 -0.72325 0.00002 0.00010 -0.00020 -0.00010 -0.72335 D7 1.39853 0.00001 -0.00026 0.00018 -0.00008 1.39845 D8 3.11106 -0.00001 -0.00007 0.00020 0.00013 3.11119 D9 -0.00072 0.00000 -0.00031 0.00083 0.00053 -0.00020 D10 -0.98654 0.00001 -0.00020 0.00055 0.00035 -0.98619 D11 1.10078 -0.00000 -0.00011 0.00032 0.00021 1.10099 D12 -3.12459 0.00001 -0.00020 0.00056 0.00036 -3.12422 D13 2.11819 0.00000 0.00009 -0.00023 -0.00013 2.11805 D14 -2.07767 -0.00001 0.00019 -0.00046 -0.00028 -2.07795 D15 -0.01986 -0.00000 0.00010 -0.00022 -0.00012 -0.01998 D16 -0.00434 -0.00001 0.00023 -0.00074 -0.00051 -0.00484 D17 -3.13895 -0.00000 0.00014 -0.00036 -0.00022 -3.13917 D18 -3.11214 0.00000 -0.00004 -0.00002 -0.00006 -3.11220 D19 0.03643 0.00001 -0.00013 0.00036 0.00022 0.03665 D20 -0.00772 -0.00001 0.00037 -0.00124 -0.00086 -0.00859 D21 -3.12024 -0.00000 0.00067 -0.00062 0.00005 -3.12019 D22 0.00451 0.00002 0.00015 0.00035 0.00049 0.00500 D23 -3.13452 0.00000 -0.00022 0.00052 0.00031 -3.13421 D24 0.00562 0.00000 0.00029 -0.00069 -0.00040 0.00523 D25 -3.14067 -0.00000 0.00006 -0.00021 -0.00016 -3.14083 D26 0.00721 0.00001 -0.00005 0.00029 0.00024 0.00745 D27 3.14148 0.00000 0.00005 -0.00010 -0.00005 3.14143 D28 -0.00814 -0.00001 -0.00016 0.00027 0.00011 -0.00803 D29 3.13826 -0.00000 0.00008 -0.00022 -0.00014 3.13812 D30 -0.92492 0.00002 0.00077 0.00003 0.00080 -0.92412 D31 1.24572 -0.00001 0.00109 -0.00030 0.00079 1.24651 D32 -2.98985 0.00003 0.00092 0.00001 0.00093 -2.98892 D33 -2.99471 -0.00001 0.00041 0.00005 0.00047 -2.99425 D34 -0.82408 -0.00004 0.00073 -0.00028 0.00045 -0.82362 D35 1.22354 -0.00000 0.00056 0.00003 0.00060 1.22414 D36 1.17176 -0.00000 0.00069 -0.00011 0.00058 1.17234 D37 -2.94079 -0.00004 0.00101 -0.00045 0.00056 -2.94022 D38 -0.89317 0.00000 0.00084 -0.00013 0.00071 -0.89246 D39 1.15858 -0.00001 0.00041 0.00005 0.00046 1.15904 D40 -0.92597 -0.00002 0.00044 -0.00001 0.00043 -0.92554 D41 -3.02643 -0.00003 0.00039 -0.00002 0.00037 -3.02606 D42 -3.07373 0.00004 0.00073 0.00016 0.00089 -3.07284 D43 1.12491 0.00004 0.00076 0.00009 0.00086 1.12576 D44 -0.97555 0.00003 0.00072 0.00009 0.00081 -0.97475 D45 -0.96707 0.00001 0.00061 -0.00000 0.00061 -0.96645 D46 -3.05162 0.00001 0.00065 -0.00006 0.00058 -3.05103 D47 1.13111 -0.00000 0.00060 -0.00007 0.00053 1.13164 D48 -3.09837 0.00000 -0.00050 0.00032 -0.00018 -3.09854 D49 0.04804 0.00000 -0.00043 0.00010 -0.00033 0.04771 D50 1.12407 0.00000 -0.00051 0.00023 -0.00028 1.12379 D51 -2.01271 0.00000 -0.00044 0.00001 -0.00043 -2.01314 D52 -0.98902 -0.00001 -0.00059 0.00049 -0.00010 -0.98913 D53 2.15738 -0.00001 -0.00052 0.00027 -0.00025 2.15713 D54 1.12300 0.00003 -0.00003 0.00040 0.00037 1.12337 D55 -0.98016 0.00004 -0.00012 0.00062 0.00051 -0.97965 D56 -3.06815 0.00004 -0.00016 0.00069 0.00053 -3.06762 D57 -1.07614 -0.00004 -0.00019 0.00012 -0.00007 -1.07621 D58 3.10389 -0.00003 -0.00027 0.00034 0.00007 3.10396 D59 1.01590 -0.00003 -0.00032 0.00041 0.00009 1.01599 D60 -3.12221 -0.00001 -0.00009 0.00021 0.00012 -3.12209 D61 1.05782 0.00000 -0.00017 0.00043 0.00026 1.05808 D62 -1.03017 0.00000 -0.00022 0.00050 0.00028 -1.02989 D63 1.92427 0.00004 0.00250 0.00073 0.00322 1.92749 D64 -1.24837 0.00003 0.00218 0.00007 0.00225 -1.24612 D65 -2.17635 0.00001 0.00275 0.00050 0.00325 -2.17310 D66 0.93420 -0.00001 0.00243 -0.00015 0.00228 0.93648 D67 -0.11329 0.00000 0.00261 0.00051 0.00313 -0.11017 D68 2.99726 -0.00001 0.00229 -0.00014 0.00215 2.99941 D69 -0.00225 0.00000 0.00004 -0.00005 -0.00001 -0.00226 D70 3.14104 0.00000 0.00001 -0.00003 -0.00002 3.14102 D71 3.13473 0.00000 -0.00003 0.00016 0.00013 3.13486 D72 -0.00517 0.00000 -0.00006 0.00018 0.00013 -0.00504 D73 -3.14151 -0.00000 0.00003 -0.00010 -0.00007 -3.14158 D74 0.00857 -0.00001 0.00002 -0.00013 -0.00012 0.00846 D75 0.00458 -0.00000 0.00010 -0.00031 -0.00021 0.00437 D76 -3.12852 -0.00001 0.00008 -0.00034 -0.00026 -3.12878 D77 -3.13782 0.00000 -0.00003 0.00002 -0.00001 -3.13783 D78 0.00370 -0.00000 -0.00001 -0.00002 -0.00003 0.00368 D79 0.00212 0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13955 -0.00000 0.00002 -0.00004 -0.00002 -3.13957 D81 -0.00105 0.00000 -0.00008 0.00025 0.00017 -0.00088 D82 -3.14100 0.00000 -0.00003 0.00007 0.00004 -3.14096 D83 3.13188 0.00001 -0.00006 0.00028 0.00022 3.13210 D84 -0.00806 0.00000 -0.00001 0.00010 0.00009 -0.00797 D85 0.00082 -0.00001 -0.00060 0.00071 0.00011 0.00093 D86 -3.13933 -0.00000 -0.00039 0.00037 -0.00002 -3.13935 D87 3.13963 0.00000 -0.00020 0.00051 0.00031 3.13994 D88 -0.00052 0.00001 0.00001 0.00017 0.00018 -0.00034 D89 -3.08106 0.00003 -0.00044 0.00123 0.00079 -3.08027 D90 0.06150 0.00003 -0.00040 0.00110 0.00071 0.06221 D91 0.06343 0.00001 -0.00085 0.00143 0.00058 0.06401 D92 -3.07720 0.00001 -0.00081 0.00131 0.00050 -3.07670 D93 -3.14144 0.00000 -0.00002 0.00006 0.00004 -3.14140 D94 0.00179 -0.00000 0.00002 -0.00007 -0.00005 0.00175 D95 0.00022 0.00000 -0.00004 0.00010 0.00006 0.00028 D96 -3.13973 -0.00000 0.00000 -0.00003 -0.00003 -3.13976 D97 3.14095 -0.00000 0.00007 -0.00018 -0.00012 3.14083 D98 -0.00230 -0.00000 0.00002 -0.00005 -0.00003 -0.00233 D99 -0.00227 0.00000 0.00001 -0.00001 0.00001 -0.00226 D100 3.13767 0.00000 -0.00004 0.00013 0.00009 3.13776 D101 -3.13809 0.00000 0.00005 -0.00012 -0.00007 -3.13816 D102 0.00788 0.00000 0.00003 -0.00011 -0.00007 0.00781 D103 0.00254 0.00000 0.00001 0.00001 0.00002 0.00256 D104 -3.13467 0.00000 -0.00001 0.00002 0.00001 -3.13466 D105 3.13857 -0.00000 -0.00005 0.00013 0.00008 3.13865 D106 -0.00111 0.00000 -0.00006 0.00017 0.00011 -0.00099 D107 -0.00209 -0.00000 -0.00001 0.00001 -0.00001 -0.00209 D108 3.14142 0.00000 -0.00002 0.00005 0.00003 3.14145 D109 -0.00129 -0.00000 0.00002 -0.00006 -0.00004 -0.00133 D110 -3.14076 -0.00000 0.00000 -0.00003 -0.00003 -3.14080 D111 3.13600 -0.00000 0.00004 -0.00007 -0.00003 3.13597 D112 -0.00348 -0.00000 0.00002 -0.00005 -0.00003 -0.00351 D113 0.00038 0.00000 -0.00001 0.00003 0.00002 0.00040 D114 -3.14025 0.00000 0.00003 -0.00004 -0.00001 -3.14025 D115 3.14003 -0.00000 -0.00001 -0.00001 -0.00002 3.14001 D116 -0.00059 -0.00000 0.00003 -0.00008 -0.00005 -0.00064 D117 -0.00046 0.00000 -0.00005 0.00010 0.00005 -0.00041 D118 -3.14144 0.00000 -0.00010 0.00019 0.00009 -3.14135 D119 3.13902 0.00000 -0.00003 0.00007 0.00004 3.13906 D120 -0.00196 0.00000 -0.00008 0.00017 0.00009 -0.00187 D121 0.00091 0.00000 0.00005 -0.00008 -0.00004 0.00087 D122 -3.14129 -0.00000 0.00010 -0.00018 -0.00008 -3.14137 D123 3.14154 -0.00000 0.00001 -0.00002 -0.00001 3.14153 D124 -0.00066 -0.00000 0.00006 -0.00011 -0.00005 -0.00072 Item Value Threshold Converged? Maximum Force 0.000375 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.012439 0.000006 NO RMS Displacement 0.002606 0.000004 NO Predicted change in Energy=-1.239521D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763296 -1.598954 2.557034 2 9 0 -3.571671 -1.275267 1.665439 3 9 0 -6.951403 -1.304835 -1.570049 4 8 0 -0.927138 0.490299 -1.189794 5 7 0 -2.337106 2.044066 0.858784 6 7 0 1.552479 -0.731020 0.279038 7 7 0 -2.056839 2.825600 -0.207608 8 7 0 -3.813376 3.659637 0.933122 9 7 0 8.537856 1.809549 -1.368418 10 6 0 -1.598950 -0.113182 -0.112129 11 6 0 -0.841815 -1.436800 0.227285 12 6 0 -1.565304 0.841780 1.104790 13 6 0 -3.049612 -0.440501 -0.492878 14 6 0 -0.675237 -2.316050 -1.015066 15 6 0 0.497107 -1.199254 0.874168 16 6 0 -3.964277 -0.999710 0.401220 17 6 0 -3.521394 -0.189987 -1.783821 18 6 0 2.634458 -0.651343 1.127944 19 6 0 -5.275917 -1.299306 0.070991 20 6 0 -4.829464 -0.473364 -2.165577 21 6 0 -3.386165 2.553350 1.522867 22 6 0 2.388390 -1.080807 2.409428 23 6 0 -5.686206 -1.024231 -1.225188 24 6 0 3.909286 -0.131285 0.612237 25 6 0 -2.972185 3.777893 -0.120706 26 6 0 5.066889 -0.092618 1.405301 27 6 0 3.979879 0.342259 -0.706773 28 6 0 6.257348 0.404964 0.901931 29 6 0 5.165425 0.841982 -1.221954 30 6 0 6.313882 0.876837 -0.418417 31 6 0 7.539579 1.390766 -0.942311 32 1 0 -1.463708 -1.967603 0.954507 33 1 0 -0.528244 1.130123 1.294506 34 1 0 -1.973346 0.366303 1.996420 35 1 0 -0.041480 -1.818014 -1.750345 36 1 0 -1.646070 -2.526322 -1.470950 37 1 0 -0.211334 -3.267002 -0.740526 38 1 0 -1.187941 1.432155 -1.200480 39 1 0 -2.828874 0.232906 -2.502721 40 1 0 -5.949137 -1.731457 0.801646 41 1 0 -5.182328 -0.274378 -3.171206 42 1 0 -3.792166 2.098308 2.415582 43 1 0 3.057779 -1.119376 3.256860 44 1 0 -3.024983 4.581581 -0.842449 45 1 0 5.045595 -0.457429 2.426775 46 1 0 3.087165 0.313254 -1.321147 47 1 0 7.145683 0.429158 1.523960 48 1 0 5.207943 1.206571 -2.242841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437528 0.000000 3 F 8.754193 4.678872 0.000000 4 O 4.610993 4.273539 6.297529 0.000000 5 N 5.076233 3.632192 6.197266 2.932383 0.000000 6 N 2.562301 5.336219 8.721490 3.130109 4.813115 7 N 5.930690 4.756063 6.547785 2.773904 1.351494 8 N 7.157919 4.994796 6.384282 4.783497 2.189742 9 N 9.352585 12.859278 15.800543 9.558160 11.103162 10 C 3.861625 2.898589 5.674004 1.406017 2.478158 11 C 2.833797 3.089740 6.369842 2.393554 3.840718 12 C 3.672679 2.970139 6.385356 2.407469 1.449721 13 C 5.018191 2.372280 4.139002 2.420120 2.916802 14 C 3.917078 4.081381 6.381286 2.823045 5.028294 15 C 1.750044 4.145702 7.840002 3.023739 4.307218 16 C 5.230352 1.352155 3.591924 3.738405 3.481613 17 C 6.259934 3.616319 3.612969 2.746966 3.657444 18 C 2.538013 6.260530 9.979727 4.400025 5.661637 19 C 6.537759 2.333944 2.345271 4.868690 4.520549 20 C 7.406008 4.111176 2.355551 4.136296 4.657903 21 C 5.960634 3.835759 6.096116 4.202562 1.341977 22 C 1.712073 6.009464 10.154710 5.139600 5.873639 23 C 7.498773 3.590265 1.341040 4.994376 4.997386 24 C 3.979137 7.640854 11.139755 5.198526 6.618938 25 C 7.073513 5.392970 6.615807 4.016646 2.090187 26 C 4.702812 8.723019 12.440318 6.557641 7.725493 27 C 4.976660 8.078966 11.088331 4.932954 6.726917 28 C 6.077800 10.000787 13.546409 7.483277 8.749466 29 C 6.294256 9.442280 12.310464 6.102790 7.877972 30 C 6.766968 10.329481 13.492729 7.292242 8.822316 31 C 8.191572 11.720409 14.752928 8.518062 10.060798 32 H 2.768310 2.329863 6.076795 3.305635 4.106760 33 H 3.272600 3.896914 7.442557 2.596197 2.072951 34 H 3.415513 2.314939 6.347712 3.355873 2.059473 35 H 4.387387 4.942106 6.931298 2.535137 5.195490 36 H 4.784319 3.887161 5.445035 3.113827 5.176257 37 H 3.821804 4.587760 7.068715 3.851172 5.940046 38 H 5.207096 4.607146 6.391024 0.977356 2.436305 39 H 6.469970 4.494430 4.497751 2.325216 3.849916 40 H 6.939431 2.570328 2.609882 5.841447 5.225381 41 H 8.361679 5.195107 2.599071 4.755772 5.450806 42 H 5.868730 3.462996 6.119430 4.877788 2.131611 43 H 2.446304 6.819570 11.113828 6.184121 6.697979 44 H 8.006657 6.394610 7.113091 4.610878 3.131509 45 H 4.433749 8.689406 12.673620 7.046367 7.951122 46 H 4.908888 7.468815 10.171185 4.020351 6.096763 47 H 6.776086 10.852962 14.536418 8.516962 9.642286 48 H 7.117910 9.925513 12.434206 6.265873 8.200563 6 7 8 9 10 6 N 0.000000 7 N 5.090535 0.000000 8 N 6.964058 2.254397 0.000000 9 N 7.613415 10.706418 12.699324 0.000000 10 C 3.235156 2.975772 4.497822 10.393747 0.000000 11 C 2.496687 4.453478 5.941553 10.053023 1.562184 12 C 3.588333 2.428896 3.608825 10.446395 1.547247 13 C 4.675414 3.425551 4.407715 11.836330 1.535099 14 C 3.024855 5.384922 7.025112 10.100817 2.553658 15 C 1.298936 4.887978 6.495580 8.873316 2.558473 16 C 5.524647 4.317637 4.692037 12.935489 2.577641 17 C 5.503843 3.704475 4.720873 12.230953 2.548774 18 C 1.377559 5.990084 7.758678 6.865706 4.444000 19 C 6.855160 5.239745 5.241508 14.232259 3.867882 20 C 6.838985 4.733314 5.264605 13.584270 3.844815 21 C 6.060066 2.199039 1.324455 12.292073 3.602463 22 C 2.315094 6.470622 7.944381 7.774459 4.815954 23 C 7.399137 5.387855 5.486749 14.504302 4.332964 24 C 2.454637 6.708946 8.608924 5.395692 5.555690 25 C 6.400209 1.323734 1.353566 11.743602 4.126296 26 C 3.745277 7.865428 9.652019 4.833153 6.836404 27 C 2.831258 6.546611 8.627229 4.833825 5.628886 28 C 4.879985 8.730193 10.583636 3.511134 7.938401 29 C 4.216716 7.558091 9.654139 3.511542 6.921042 30 C 5.073717 8.597156 10.589239 2.592009 7.980404 31 C 6.468310 9.730867 11.728368 1.163401 9.298590 32 H 3.329081 4.967607 6.098134 10.940482 2.143567 33 H 2.970596 2.732689 4.161866 9.473487 2.161212 34 H 4.072464 3.303461 3.919486 11.130609 2.194551 35 H 2.800117 5.291962 7.171671 9.322558 2.831240 36 H 4.064023 5.514330 6.981609 11.068994 2.769812 37 H 3.252960 6.388246 7.984619 10.134788 3.502419 38 H 3.791859 1.918976 4.050537 9.734565 1.934297 39 H 5.278597 3.547625 4.951439 11.531478 2.710613 40 H 7.586055 6.077446 5.800229 15.070529 4.730531 41 H 7.580919 5.306737 5.847736 13.994150 4.714291 42 H 6.413669 3.228226 2.153111 12.900833 4.011261 43 H 3.359193 7.329713 8.686282 7.746163 5.835035 44 H 7.101734 2.103282 2.150394 11.902103 4.960619 45 H 4.109682 8.256078 9.882439 5.633699 7.121412 46 H 2.450787 5.832034 7.993590 5.652536 4.858317 47 H 5.846348 9.665799 11.440545 3.494206 8.912885 48 H 4.845260 7.716248 9.873625 3.495214 7.253652 11 12 13 14 15 11 C 0.000000 12 C 2.546640 0.000000 13 C 2.526977 2.529814 0.000000 14 C 1.531099 3.906136 3.070508 0.000000 15 C 1.505854 2.910763 3.876046 2.488137 0.000000 16 C 3.157700 3.105023 1.395972 3.815285 4.490818 17 C 3.574805 3.637981 1.397093 3.634795 4.922588 18 C 3.675950 4.457349 5.914404 4.279933 2.221009 19 C 4.438985 4.406998 2.451923 4.835239 5.829486 20 C 4.749246 4.804127 2.442718 4.687938 6.175703 21 C 4.906480 2.533732 3.624864 6.123830 5.438993 22 C 3.914422 4.585860 6.197196 4.758024 2.438853 23 C 5.074250 5.088480 2.797972 5.179069 6.532327 24 C 4.942218 5.582168 7.052883 5.332838 3.584987 25 C 5.643810 3.478781 4.235488 6.573583 6.147988 26 C 6.173113 6.704430 8.342763 6.616180 4.731771 27 C 5.223624 5.854941 7.076172 5.369521 4.123753 28 C 7.365145 7.837464 9.448800 7.690223 5.979521 29 C 6.586356 7.121549 8.346446 6.642990 5.509407 30 C 7.548102 8.025146 9.456001 7.707030 6.309977 31 C 8.922492 9.348311 10.755766 9.012713 7.720377 32 H 1.094237 2.815233 2.634778 2.149958 2.107513 33 H 2.797567 1.092990 3.466828 4.151125 2.579540 34 H 2.767919 1.089762 2.829467 4.236643 3.132659 35 H 2.167229 4.189074 3.539438 1.091020 2.749729 36 H 2.172070 4.240880 2.697629 1.092960 3.442948 37 H 2.164210 4.703245 4.013260 1.093109 2.717481 38 H 3.223230 2.409401 2.733745 3.787649 3.750715 39 H 3.766863 3.870590 2.131120 3.653553 4.951425 40 H 5.147956 5.092291 3.427769 5.608583 6.468582 41 H 5.633917 5.710762 3.427756 5.397336 7.033948 42 H 5.098059 2.873318 3.931423 6.400871 5.625632 43 H 4.948325 5.463555 7.198725 5.797999 3.498664 44 H 6.490875 4.461896 5.034294 7.288925 6.983548 45 H 6.360701 6.865827 8.605640 6.930271 4.863089 46 H 4.571347 5.273516 6.238125 4.600282 3.716919 47 H 8.304414 8.730823 10.429189 8.668888 6.875866 48 H 7.049007 7.564164 8.600141 6.966212 6.139684 16 17 18 19 20 16 C 0.000000 17 C 2.371962 0.000000 18 C 6.647766 6.825375 0.000000 19 C 1.385354 2.783750 8.006937 0.000000 20 C 2.759353 1.391792 8.160213 2.425640 0.000000 21 C 3.770483 4.298648 6.831832 4.530128 4.984849 22 C 6.663021 7.300852 1.373750 8.016085 8.567208 23 C 2.368722 2.386304 8.655041 1.387113 1.386287 24 C 7.924120 7.807659 1.470237 9.274975 9.176002 25 C 4.907357 4.337241 7.253393 5.578699 5.069929 26 C 9.131974 9.161800 2.511139 10.498100 10.527769 27 C 8.132536 7.596868 2.482657 9.432359 8.966486 28 C 10.329833 10.158298 3.780502 11.688079 11.536831 29 C 9.453993 8.765927 3.762690 10.736780 10.125135 30 C 10.480162 9.986746 4.273725 11.802481 11.360007 31 C 11.826164 11.205001 5.702313 13.133933 12.568396 32 H 2.737844 3.859072 4.307852 3.969907 4.826591 33 H 4.140105 4.491963 3.633738 5.471700 5.748376 34 H 2.893866 4.122637 4.798095 4.169952 5.117095 35 H 4.548317 3.842056 4.099550 5.566476 4.990520 36 H 3.348081 3.012173 5.347216 4.130246 3.851121 37 H 4.530869 4.638209 4.293179 5.493668 5.582320 38 H 4.023363 2.901143 4.936928 5.078293 4.221742 39 H 3.352813 1.084085 6.619035 3.867775 2.148219 40 H 2.153012 3.867132 8.657437 1.083438 3.411873 41 H 3.843433 2.165793 8.928994 3.401628 1.084159 42 H 3.699324 4.790053 7.107749 4.386617 5.355045 43 H 7.581443 8.340129 2.220482 8.923711 9.593162 44 H 5.794808 4.888811 7.955830 6.362854 5.528046 45 H 9.250662 9.549552 2.745568 10.620361 10.890672 46 H 7.376534 6.643821 2.670849 8.630152 8.000302 47 H 11.257595 11.185316 4.655691 12.625167 12.563096 48 H 9.797365 8.852254 4.629995 11.024724 10.177312 21 22 23 24 25 21 C 0.000000 22 C 6.880303 0.000000 23 C 5.063702 8.855096 0.000000 24 C 7.826884 2.538624 9.810553 0.000000 25 C 2.090985 7.664483 5.625495 7.948177 0.000000 26 C 8.858278 3.026408 11.109295 1.403742 9.051865 27 C 8.007423 3.777388 9.775953 1.403216 7.776776 28 C 9.899418 4.410091 12.215389 2.425878 9.879611 29 C 9.142895 4.959433 11.010934 2.426807 8.720838 30 C 10.033454 5.219058 12.176496 2.803684 9.733231 31 C 11.260577 6.624016 13.447440 4.232292 10.810670 32 H 4.945492 4.212108 4.844638 5.688433 6.036747 33 H 3.200849 3.825966 6.131450 4.663509 3.871222 34 H 2.646410 4.614048 5.108588 6.063737 4.137493 35 H 6.403879 4.873546 5.724406 4.902591 6.523721 36 H 6.147677 5.781324 4.317335 6.398269 6.582163 37 H 7.005640 4.632518 5.936257 5.351840 7.591905 38 H 3.675036 5.668911 5.125313 5.631341 3.138778 39 H 4.679785 7.285251 3.372956 7.432254 4.273344 40 H 5.044655 8.516023 2.162720 9.989240 6.329764 41 H 5.766850 9.439786 2.145498 9.848470 5.532738 42 H 1.081129 6.950257 5.156826 8.217999 3.150577 43 H 7.617091 1.080607 9.826245 2.948799 8.470635 44 H 3.136701 8.481859 6.217213 8.509483 1.081487 45 H 8.998690 2.729403 11.350315 2.165668 9.418726 46 H 7.416903 4.043374 8.875253 2.147434 7.082408 47 H 10.743930 5.069111 13.203316 3.408754 10.783794 48 H 9.479086 5.901320 11.166673 3.409962 8.833439 26 27 28 29 30 26 C 0.000000 27 C 2.414863 0.000000 28 C 1.384977 2.789037 0.000000 29 C 2.790279 1.385877 2.427791 0.000000 30 C 2.412630 2.411741 1.403275 1.402084 0.000000 31 C 3.718321 3.718375 2.452989 2.452748 1.428608 32 H 6.809367 6.142308 8.077534 7.521713 8.394443 33 H 5.728253 4.994900 6.835513 6.231651 7.057829 34 H 7.079896 6.538250 8.303236 7.845142 8.646978 35 H 6.247441 4.682643 7.186893 5.870830 7.030425 36 H 7.698022 6.361134 8.757112 7.602890 8.720674 37 H 6.522340 5.531199 7.617404 6.784177 7.736511 38 H 6.945352 5.304524 7.804331 6.380754 7.562893 39 H 8.815989 7.042478 9.704674 8.119123 9.399412 40 H 11.153610 10.254802 12.392442 11.586675 12.596562 41 H 11.226036 9.507876 12.162160 10.588760 11.877120 42 H 9.181704 8.557891 10.302975 9.749281 10.566729 43 H 2.918737 4.324006 4.255178 5.324366 5.300447 44 H 9.611395 8.188917 10.327084 9.011738 10.055811 45 H 1.084873 3.405051 2.130074 3.875055 3.388796 46 H 3.393753 1.084083 3.873054 2.146756 3.397683 47 H 2.146559 3.873763 1.084733 3.410555 2.159893 48 H 3.875142 2.148181 3.410780 1.084870 2.158784 31 32 33 34 35 31 C 0.000000 32 H 9.794680 0.000000 33 H 8.376220 3.253705 0.000000 34 H 10.009067 2.606229 1.778882 0.000000 35 H 8.271738 3.059630 4.266096 4.747799 0.000000 36 H 9.999960 2.495649 4.718779 4.527365 1.776083 37 H 9.045008 2.475887 4.855563 4.878161 1.774302 38 H 8.731436 4.034646 2.598342 3.460213 3.490032 39 H 10.548950 4.319531 4.529551 4.581702 3.541456 40 H 13.954753 4.494241 6.149603 4.651343 6.435881 41 H 13.022580 5.806605 6.601189 6.116567 5.552475 42 H 11.839954 4.907962 3.584324 2.546301 6.838142 43 H 6.634786 5.144333 4.665902 5.395199 5.930059 44 H 11.036360 6.968389 4.765800 5.189768 7.119016 45 H 4.581106 6.842457 5.905086 7.080203 6.721447 46 H 4.596580 5.575962 4.536529 6.051267 3.809846 47 H 2.676255 8.954907 7.709291 9.131477 8.211344 48 H 2.676160 8.050425 6.739623 8.381426 6.078413 36 37 38 39 40 36 H 0.000000 37 H 1.772172 0.000000 38 H 3.994067 4.821555 0.000000 39 H 3.174416 4.712346 2.413854 0.000000 40 H 4.930810 6.136658 6.056891 4.951122 0.000000 41 H 4.524074 6.290849 4.769816 2.498591 4.300539 42 H 6.410777 7.181221 4.505736 5.347650 4.682351 43 H 6.816002 5.592718 6.663657 8.345905 9.355600 44 H 7.267648 8.338301 3.663577 4.658963 7.148998 45 H 8.015669 6.749874 7.455500 9.315780 11.186971 46 H 5.521697 4.902595 4.420750 6.033414 9.504832 47 H 9.746757 8.539040 8.824844 10.758460 13.291513 48 H 7.842691 7.185984 6.484191 8.099752 11.932365 41 42 43 44 45 41 H 0.000000 42 H 6.226909 0.000000 43 H 10.484914 7.614656 0.000000 44 H 5.801516 4.167731 9.290061 0.000000 45 H 11.661102 9.199888 2.253581 10.060501 0.000000 46 H 8.494265 8.029618 4.797024 7.470350 4.298409 47 H 13.210579 11.100343 4.702325 11.237658 2.451833 48 H 10.536261 10.173400 6.346648 9.007378 4.959896 46 47 48 46 H 0.000000 47 H 4.957786 0.000000 48 H 2.478959 4.306739 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743736 0.0623573 0.0594952 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8167853358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000163 -0.000196 0.000117 Rot= 1.000000 -0.000058 0.000015 -0.000014 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41292300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 709. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3510 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 3.68D-15 for 1641 1446. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943146 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000017203 0.000064526 -0.000019690 2 9 0.000016158 0.000011755 -0.000007390 3 9 0.000000220 -0.000000417 0.000001143 4 8 0.000012935 0.000013842 -0.000004357 5 7 -0.000013947 -0.000013621 -0.000010557 6 7 0.000001256 0.000034868 0.000006881 7 7 0.000040528 0.000033728 0.000047265 8 7 -0.000005645 0.000006599 0.000001672 9 7 -0.000011109 -0.000001442 -0.000022272 10 6 -0.000006319 0.000017256 0.000013735 11 6 0.000005912 0.000009490 0.000021763 12 6 -0.000026410 -0.000015735 -0.000032697 13 6 0.000005052 -0.000011700 -0.000002022 14 6 0.000012813 -0.000008613 0.000010345 15 6 0.000013973 -0.000092727 -0.000006819 16 6 -0.000005066 -0.000000003 0.000002996 17 6 0.000003451 -0.000004988 0.000012584 18 6 -0.000023636 0.000015854 0.000002478 19 6 0.000011750 0.000001642 -0.000001754 20 6 -0.000003390 0.000000777 -0.000008052 21 6 0.000025647 0.000014287 0.000014360 22 6 0.000026508 -0.000040582 0.000003402 23 6 -0.000005383 0.000009377 -0.000004914 24 6 0.000009190 0.000002762 -0.000002761 25 6 -0.000031265 -0.000025690 -0.000026983 26 6 -0.000002495 -0.000012354 -0.000007355 27 6 -0.000007887 0.000015470 -0.000004738 28 6 0.000007088 0.000003540 -0.000004178 29 6 -0.000003411 -0.000006474 0.000002990 30 6 -0.000011204 -0.000000630 -0.000020592 31 6 0.000023301 -0.000001060 0.000047974 32 1 -0.000000439 -0.000000604 0.000006571 33 1 -0.000006836 -0.000001820 -0.000015067 34 1 -0.000007592 -0.000003392 0.000004084 35 1 -0.000009453 0.000001045 0.000003212 36 1 -0.000005708 -0.000002810 -0.000016412 37 1 -0.000006931 -0.000002089 -0.000010938 38 1 -0.000010011 -0.000011483 0.000014452 39 1 -0.000000747 0.000005705 -0.000001916 40 1 0.000002159 0.000000497 0.000001352 41 1 0.000002937 0.000003382 0.000000367 42 1 0.000001955 0.000001781 0.000005204 43 1 0.000002760 -0.000002068 0.000000664 44 1 0.000000575 0.000002289 0.000004617 45 1 -0.000004696 -0.000010900 0.000000660 46 1 0.000001551 -0.000000233 0.000001667 47 1 0.000001427 -0.000000424 -0.000001486 48 1 -0.000002363 0.000001387 0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092727 RMS 0.000016403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053559 RMS 0.000010464 Search for a local minimum. Step number 10 out of a maximum of 288 All quantities 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 DE= -1.06D-06 DEPred=-1.24D-06 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 9.18D-03 DXNew= 4.2426D-01 2.7541D-02 Trust test= 8.52D-01 RLast= 9.18D-03 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00207 0.00334 0.00455 0.00721 0.00830 Eigenvalues --- 0.00947 0.01055 0.01423 0.01490 0.01659 Eigenvalues --- 0.01716 0.01770 0.01792 0.01892 0.02041 Eigenvalues --- 0.02052 0.02117 0.02123 0.02135 0.02154 Eigenvalues --- 0.02165 0.02167 0.02174 0.02200 0.02203 Eigenvalues --- 0.02214 0.02223 0.02231 0.02263 0.02264 Eigenvalues --- 0.02272 0.02379 0.02484 0.02526 0.02552 Eigenvalues --- 0.02855 0.03763 0.04078 0.04746 0.04932 Eigenvalues --- 0.05337 0.05568 0.05625 0.05654 0.05788 Eigenvalues --- 0.07268 0.07462 0.08594 0.09309 0.12728 Eigenvalues --- 0.15083 0.15798 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16005 0.16010 0.16013 0.16162 0.16682 Eigenvalues --- 0.17721 0.19008 0.20256 0.22042 0.22373 Eigenvalues --- 0.22964 0.23116 0.23206 0.23506 0.23877 Eigenvalues --- 0.23948 0.24120 0.24464 0.24715 0.25000 Eigenvalues --- 0.25010 0.25034 0.25148 0.25421 0.25803 Eigenvalues --- 0.26242 0.26838 0.27795 0.28899 0.29860 Eigenvalues --- 0.30492 0.31103 0.32240 0.33721 0.34419 Eigenvalues --- 0.34479 0.34516 0.34599 0.34751 0.35068 Eigenvalues --- 0.35413 0.35420 0.35429 0.35497 0.35515 Eigenvalues --- 0.35525 0.35582 0.35735 0.35815 0.35861 Eigenvalues --- 0.35922 0.39513 0.41195 0.41418 0.42218 Eigenvalues --- 0.42792 0.43559 0.44806 0.45101 0.45155 Eigenvalues --- 0.46539 0.46613 0.47196 0.47267 0.47529 Eigenvalues --- 0.47942 0.48003 0.48128 0.48811 0.51684 Eigenvalues --- 0.52689 0.54505 0.54989 0.56971 0.58139 Eigenvalues --- 0.60747 0.64222 1.25594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.41483225D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95763 0.06063 0.19039 -0.15561 -0.04256 RFO-DIIS coefs: -0.04859 0.01605 0.04735 -0.02619 0.00090 Iteration 1 RMS(Cart)= 0.00176758 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30710 -0.00002 -0.00004 -0.00011 -0.00014 3.30696 R2 3.23535 0.00000 -0.00000 -0.00000 -0.00000 3.23535 R3 2.55520 -0.00000 -0.00003 -0.00000 -0.00003 2.55517 R4 2.53420 -0.00000 0.00000 0.00000 0.00001 2.53421 R5 2.65699 -0.00001 -0.00003 0.00008 0.00005 2.65704 R6 1.84693 -0.00001 -0.00002 0.00001 -0.00001 1.84692 R7 2.55395 -0.00001 0.00001 -0.00002 -0.00000 2.55395 R8 2.73958 0.00000 0.00009 -0.00005 0.00003 2.73961 R9 2.53597 0.00000 0.00002 -0.00001 0.00000 2.53597 R10 2.45463 0.00001 0.00009 -0.00003 0.00006 2.45470 R11 2.60321 -0.00000 -0.00006 0.00001 -0.00005 2.60316 R12 2.50150 0.00000 -0.00000 0.00000 -0.00000 2.50149 R13 2.50286 0.00001 -0.00001 0.00001 -0.00000 2.50285 R14 2.55787 -0.00000 -0.00000 0.00001 0.00001 2.55788 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95210 0.00002 0.00029 -0.00010 0.00019 2.95229 R17 2.92387 -0.00002 0.00004 -0.00016 -0.00012 2.92375 R18 2.90092 -0.00003 0.00003 -0.00007 -0.00005 2.90087 R19 2.89336 0.00001 -0.00022 0.00011 -0.00011 2.89325 R20 2.84565 -0.00001 -0.00001 -0.00004 -0.00005 2.84560 R21 2.06781 0.00001 -0.00005 0.00009 0.00004 2.06785 R22 2.06545 -0.00001 -0.00001 -0.00003 -0.00005 2.06541 R23 2.05935 0.00001 -0.00001 -0.00000 -0.00001 2.05934 R24 2.63800 -0.00003 0.00009 -0.00010 -0.00001 2.63800 R25 2.64012 -0.00001 0.00002 -0.00005 -0.00003 2.64009 R26 2.06173 -0.00001 0.00000 0.00001 0.00002 2.06174 R27 2.06539 0.00001 0.00000 0.00002 0.00003 2.06542 R28 2.06568 -0.00000 0.00004 -0.00001 0.00002 2.06570 R29 2.61794 -0.00001 0.00001 -0.00003 -0.00001 2.61793 R30 2.63011 0.00000 0.00001 -0.00000 0.00001 2.63012 R31 2.04862 0.00000 -0.00001 0.00002 0.00001 2.04863 R32 2.59601 0.00000 0.00000 0.00000 0.00001 2.59602 R33 2.77835 0.00000 -0.00000 -0.00001 -0.00001 2.77834 R34 2.62126 0.00001 -0.00002 0.00004 0.00002 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61970 0.00000 -0.00002 0.00002 -0.00001 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 -0.00000 0.00000 0.00000 2.04304 R39 2.04205 0.00000 -0.00001 0.00004 0.00002 2.04208 R40 2.65269 -0.00001 0.00002 -0.00005 -0.00003 2.65266 R41 2.65169 0.00000 -0.00002 0.00002 0.00001 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61723 0.00000 -0.00001 0.00001 0.00000 2.61723 R44 2.05011 0.00000 -0.00001 0.00003 0.00001 2.05013 R45 2.61893 -0.00000 0.00001 -0.00001 0.00001 2.61893 R46 2.04862 -0.00000 0.00002 -0.00002 -0.00000 2.04862 R47 2.65181 -0.00001 0.00002 -0.00002 0.00000 2.65181 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64955 0.00001 -0.00002 0.00002 0.00000 2.64956 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69968 0.00000 0.00000 -0.00000 0.00000 2.69968 A1 1.56315 0.00001 -0.00004 0.00012 0.00008 1.56323 A2 1.86973 -0.00003 -0.00014 0.00008 -0.00006 1.86967 A3 2.09794 0.00000 0.00005 -0.00006 -0.00000 2.09794 A4 1.91041 -0.00000 -0.00003 0.00005 0.00002 1.91042 A5 2.27435 0.00000 -0.00001 0.00000 -0.00001 2.27434 A6 1.95699 -0.00000 0.00001 0.00001 0.00002 1.95701 A7 1.79344 0.00000 0.00001 -0.00002 -0.00001 1.79343 A8 1.79178 -0.00000 -0.00002 0.00002 -0.00000 1.79178 A9 1.87404 0.00000 -0.00000 0.00019 0.00019 1.87423 A10 1.90448 -0.00001 -0.00011 0.00015 0.00005 1.90453 A11 1.93151 0.00001 0.00002 -0.00011 -0.00009 1.93142 A12 1.91933 0.00002 0.00017 -0.00015 0.00001 1.91935 A13 1.90841 -0.00002 -0.00018 -0.00006 -0.00023 1.90817 A14 1.92541 -0.00000 0.00010 -0.00003 0.00007 1.92548 A15 1.94228 -0.00001 -0.00008 -0.00009 -0.00016 1.94212 A16 1.97209 0.00002 0.00003 0.00024 0.00027 1.97236 A17 1.85454 0.00000 -0.00034 0.00016 -0.00018 1.85436 A18 1.92029 -0.00001 0.00052 -0.00051 0.00001 1.92030 A19 1.89919 0.00000 -0.00004 0.00012 0.00008 1.89926 A20 1.87167 -0.00000 -0.00013 0.00011 -0.00002 1.87166 A21 1.94638 0.00003 -0.00011 0.00015 0.00004 1.94642 A22 1.89210 -0.00001 -0.00001 0.00004 0.00003 1.89213 A23 1.87690 -0.00001 0.00007 -0.00011 -0.00005 1.87685 A24 1.89650 -0.00002 0.00008 -0.00024 -0.00016 1.89634 A25 1.94558 -0.00001 0.00009 0.00001 0.00010 1.94568 A26 1.90536 0.00001 -0.00012 0.00016 0.00004 1.90540 A27 2.14806 -0.00003 -0.00001 -0.00001 -0.00002 2.14804 A28 2.10606 0.00002 0.00006 -0.00004 0.00002 2.10608 A29 2.02906 0.00001 -0.00005 0.00005 -0.00000 2.02906 A30 1.92612 -0.00001 0.00013 -0.00009 0.00004 1.92617 A31 1.93081 0.00001 -0.00012 0.00007 -0.00005 1.93076 A32 1.91980 0.00001 -0.00003 0.00020 0.00017 1.91997 A33 1.89937 -0.00001 0.00005 -0.00014 -0.00009 1.89928 A34 1.89638 -0.00000 -0.00002 0.00002 -0.00000 1.89638 A35 1.89058 -0.00001 -0.00001 -0.00006 -0.00007 1.89050 A36 1.98158 -0.00000 0.00001 -0.00006 -0.00005 1.98153 A37 2.10866 0.00001 0.00011 -0.00009 0.00002 2.10868 A38 2.19256 -0.00000 -0.00014 0.00018 0.00004 2.19259 A39 2.08314 -0.00003 0.00004 -0.00009 -0.00005 2.08309 A40 2.04171 0.00003 -0.00006 0.00012 0.00006 2.04177 A41 2.15833 -0.00000 0.00002 -0.00003 -0.00001 2.15832 A42 2.13449 -0.00000 0.00001 0.00002 0.00003 2.13452 A43 2.05668 0.00000 0.00003 -0.00003 0.00001 2.05668 A44 2.09199 -0.00000 -0.00004 0.00001 -0.00004 2.09195 A45 1.99993 0.00001 -0.00005 0.00008 0.00003 1.99995 A46 2.07755 0.00000 -0.00002 -0.00002 -0.00004 2.07751 A47 2.20570 -0.00001 0.00007 -0.00005 0.00002 2.20572 A48 2.04869 0.00000 -0.00000 0.00002 0.00002 2.04870 A49 2.11042 -0.00000 0.00004 -0.00005 -0.00001 2.11042 A50 2.12408 0.00000 -0.00004 0.00003 -0.00001 2.12407 A51 2.06653 -0.00001 0.00002 -0.00004 -0.00002 2.06651 A52 2.12110 0.00000 0.00002 -0.00001 0.00000 2.12111 A53 2.09555 0.00001 -0.00004 0.00006 0.00002 2.09557 A54 1.92708 0.00000 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0.00024 -3.12184 D61 1.05808 0.00000 0.00022 0.00014 0.00036 1.05844 D62 -1.02989 0.00000 0.00033 0.00004 0.00038 -1.02951 D63 1.92749 0.00000 0.00049 -0.00002 0.00047 1.92796 D64 -1.24612 0.00002 0.00000 0.00097 0.00097 -1.24514 D65 -2.17310 -0.00001 0.00081 -0.00035 0.00046 -2.17264 D66 0.93648 0.00001 0.00032 0.00064 0.00096 0.93745 D67 -0.11017 -0.00001 0.00097 -0.00042 0.00055 -0.10962 D68 2.99941 0.00001 0.00049 0.00056 0.00105 3.00046 D69 -0.00226 0.00000 -0.00004 0.00008 0.00003 -0.00223 D70 3.14102 0.00000 0.00005 -0.00002 0.00003 3.14105 D71 3.13486 0.00000 -0.00023 0.00032 0.00009 3.13495 D72 -0.00504 0.00000 -0.00014 0.00023 0.00009 -0.00496 D73 -3.14158 -0.00000 0.00003 -0.00010 -0.00007 3.14153 D74 0.00846 -0.00000 0.00006 -0.00017 -0.00011 0.00834 D75 0.00437 -0.00000 0.00021 -0.00034 -0.00013 0.00424 D76 -3.12878 -0.00000 0.00024 -0.00041 -0.00017 -3.12895 D77 -3.13783 -0.00000 0.00010 -0.00013 -0.00003 -3.13785 D78 0.00368 -0.00000 0.00006 -0.00010 -0.00004 0.00364 D79 0.00211 -0.00000 0.00001 -0.00004 -0.00002 0.00209 D80 -3.13957 -0.00000 -0.00002 -0.00001 -0.00004 -3.13961 D81 -0.00088 0.00000 -0.00016 0.00026 0.00011 -0.00078 D82 -3.14096 0.00000 -0.00007 0.00010 0.00002 -3.14093 D83 3.13210 0.00000 -0.00019 0.00033 0.00015 3.13224 D84 -0.00797 0.00000 -0.00010 0.00017 0.00006 -0.00791 D85 0.00093 -0.00002 0.00004 -0.00093 -0.00089 0.00004 D86 -3.13935 0.00000 0.00017 -0.00017 -0.00000 -3.13935 D87 3.13994 -0.00002 -0.00039 -0.00014 -0.00053 3.13941 D88 -0.00034 0.00001 -0.00026 0.00062 0.00036 0.00003 D89 -3.08027 0.00002 0.00011 0.00205 0.00216 -3.07811 D90 0.06221 0.00002 0.00009 0.00202 0.00211 0.06431 D91 0.06401 0.00001 0.00056 0.00122 0.00178 0.06579 D92 -3.07670 0.00001 0.00054 0.00119 0.00173 -3.07497 D93 -3.14140 -0.00000 -0.00002 0.00002 -0.00000 -3.14140 D94 0.00175 0.00000 0.00005 -0.00006 -0.00001 0.00174 D95 0.00028 -0.00000 0.00002 -0.00001 0.00001 0.00029 D96 -3.13976 -0.00000 0.00009 -0.00008 0.00001 -3.13975 D97 3.14083 0.00000 0.00009 -0.00013 -0.00004 3.14079 D98 -0.00233 -0.00000 0.00002 -0.00005 -0.00003 -0.00236 D99 -0.00226 0.00000 0.00000 0.00004 0.00004 -0.00222 D100 3.13776 -0.00000 -0.00006 0.00011 0.00005 3.13781 D101 -3.13816 0.00000 0.00002 0.00003 0.00005 -3.13811 D102 0.00781 0.00000 0.00012 0.00002 0.00014 0.00795 D103 0.00256 0.00000 0.00003 0.00006 0.00010 0.00266 D104 -3.13466 0.00000 0.00014 0.00005 0.00019 -3.13447 D105 3.13865 -0.00000 -0.00004 0.00003 -0.00001 3.13864 D106 -0.00099 -0.00000 -0.00004 0.00006 0.00002 -0.00097 D107 -0.00209 -0.00000 -0.00005 -0.00000 -0.00006 -0.00215 D108 3.14145 -0.00000 -0.00005 0.00003 -0.00003 3.14143 D109 -0.00133 -0.00000 0.00001 -0.00009 -0.00008 -0.00140 D110 -3.14080 -0.00000 0.00006 -0.00008 -0.00002 -3.14082 D111 3.13597 -0.00000 -0.00009 -0.00008 -0.00017 3.13580 D112 -0.00351 -0.00000 -0.00004 -0.00007 -0.00011 -0.00362 D113 0.00040 -0.00000 0.00002 -0.00003 -0.00000 0.00040 D114 -3.14025 0.00000 -0.00001 0.00003 0.00002 -3.14023 D115 3.14001 -0.00000 0.00002 -0.00006 -0.00003 3.13998 D116 -0.00064 0.00000 -0.00001 -0.00000 -0.00001 -0.00065 D117 -0.00041 -0.00000 -0.00005 0.00006 0.00001 -0.00040 D118 -3.14135 0.00000 -0.00004 0.00010 0.00006 -3.14129 D119 3.13906 -0.00000 -0.00009 0.00005 -0.00004 3.13902 D120 -0.00187 -0.00000 -0.00009 0.00009 0.00001 -0.00187 D121 0.00087 0.00000 0.00003 -0.00000 0.00003 0.00090 D122 -3.14137 0.00000 0.00002 -0.00005 -0.00002 -3.14140 D123 3.14153 -0.00000 0.00006 -0.00005 0.00000 3.14154 D124 -0.00072 -0.00000 0.00005 -0.00010 -0.00005 -0.00076 Item Value Threshold Converged? Maximum Force 0.000054 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.010551 0.000006 NO RMS Displacement 0.001768 0.000004 NO Predicted change in Energy=-2.663510D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763575 -1.599126 2.557362 2 9 0 -3.571550 -1.274037 1.665866 3 9 0 -6.950922 -1.305815 -1.570029 4 8 0 -0.927058 0.490368 -1.189967 5 7 0 -2.337246 2.044640 0.858165 6 7 0 1.552515 -0.730635 0.279585 7 7 0 -2.057049 2.825927 -0.208423 8 7 0 -3.814119 3.659690 0.931706 9 7 0 8.537407 1.810006 -1.368955 10 6 0 -1.598804 -0.112814 -0.112060 11 6 0 -0.841792 -1.436475 0.227915 12 6 0 -1.565290 0.842500 1.104505 13 6 0 -3.049362 -0.440463 -0.492825 14 6 0 -0.675633 -2.316142 -1.014126 15 6 0 0.497227 -1.199239 0.874644 16 6 0 -3.964076 -0.999269 0.401468 17 6 0 -3.521033 -0.190633 -1.783923 18 6 0 2.634677 -0.651563 1.128271 19 6 0 -5.275629 -1.299192 0.071225 20 6 0 -4.829005 -0.474407 -2.165738 21 6 0 -3.386463 2.553886 1.522031 22 6 0 2.388992 -1.082077 2.409479 23 6 0 -5.685798 -1.024870 -1.225164 24 6 0 3.909425 -0.131378 0.612504 25 6 0 -2.972985 3.777714 -0.122202 26 6 0 5.067862 -0.095631 1.404463 27 6 0 3.979073 0.345218 -0.705461 28 6 0 6.258219 0.402176 0.901073 29 6 0 5.164522 0.845157 -1.220665 30 6 0 6.313816 0.877145 -0.418206 31 6 0 7.539434 1.391244 -0.942117 32 1 0 -1.463877 -1.966748 0.955394 33 1 0 -0.528245 1.130973 1.293964 34 1 0 -1.973214 0.367332 1.996348 35 1 0 -0.041501 -1.818730 -1.749518 36 1 0 -1.646576 -2.525827 -1.470078 37 1 0 -0.212458 -3.267416 -0.739424 38 1 0 -1.188245 1.432104 -1.201134 39 1 0 -2.828517 0.232088 -2.502936 40 1 0 -5.948889 -1.731037 0.802024 41 1 0 -5.181757 -0.275959 -3.171513 42 1 0 -3.792341 2.099101 2.414935 43 1 0 3.058572 -1.121298 3.256748 44 1 0 -3.026026 4.581075 -0.844292 45 1 0 5.047293 -0.463012 2.425038 46 1 0 3.085706 0.318442 -1.318984 47 1 0 7.147218 0.424121 1.522238 48 1 0 5.206294 1.212132 -2.240729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437765 0.000000 3 F 8.754133 4.678908 0.000000 4 O 4.611583 4.273435 6.297433 0.000000 5 N 5.077341 3.631736 6.197393 2.932446 0.000000 6 N 2.562220 5.336020 8.721258 3.130290 4.813227 7 N 5.931828 4.755668 6.547920 2.774012 1.351492 8 N 7.159133 4.993946 6.383922 4.783432 2.189737 9 N 9.352572 12.858783 15.799908 9.557697 11.102846 10 C 3.862093 2.898480 5.673984 1.406043 2.478154 11 C 2.833721 3.089607 6.369548 2.393823 3.840803 12 C 3.673682 2.969838 6.385407 2.407476 1.449739 13 C 5.018428 2.372229 4.139006 2.420048 2.916851 14 C 3.916753 4.081015 6.380364 2.823231 5.028206 15 C 1.749968 4.145670 7.839816 3.024233 4.307815 16 C 5.230524 1.352137 3.591938 3.738337 3.481455 17 C 6.260069 3.616263 3.612966 2.746862 3.657653 18 C 2.537952 6.260491 9.979608 4.400476 5.662375 19 C 6.537799 2.333966 2.345286 4.868594 4.520463 20 C 7.406052 4.111178 2.355555 4.136195 4.658159 21 C 5.961730 3.835093 6.096187 4.202584 1.341978 22 C 1.712072 6.009815 10.154828 5.140505 5.875395 23 C 7.498779 3.590290 1.341044 4.994277 4.997495 24 C 3.979087 7.640696 11.139564 5.198754 6.619389 25 C 7.074767 5.392184 6.615320 4.016538 2.090173 26 C 4.702824 8.723326 12.440390 6.558470 7.727537 27 C 4.976536 8.078186 11.087749 4.932133 6.725240 28 C 6.077797 10.000948 13.546401 7.483878 8.751089 29 C 6.294152 9.441505 12.309863 6.101980 7.876346 30 C 6.766912 10.329153 13.492416 7.292151 8.822304 31 C 8.191516 11.720038 14.752587 8.517893 10.060654 32 H 2.768210 2.329573 6.076369 3.305779 4.106515 33 H 3.273899 3.896677 7.442525 2.596024 2.072967 34 H 3.416388 2.314733 6.347917 3.355918 2.059452 35 H 4.386979 4.941941 6.930757 2.535595 5.195776 36 H 4.784127 3.886727 5.443758 3.113456 5.175608 37 H 3.821600 4.587208 7.067154 3.851569 5.940114 38 H 5.208094 4.606846 6.390675 0.977348 2.436415 39 H 6.470168 4.494377 4.497742 2.325112 3.850155 40 H 6.939437 2.570372 2.609889 5.841358 5.225214 41 H 8.361683 5.195109 2.599096 4.755655 5.451122 42 H 5.869713 3.462356 6.119643 4.877826 2.131619 43 H 2.446318 6.820026 11.114036 6.185143 6.700091 44 H 8.007946 6.393811 7.112452 4.610752 3.131497 45 H 4.433791 8.690141 12.673911 7.047699 7.954547 46 H 4.908708 7.467556 10.170307 4.018517 6.093287 47 H 6.776128 10.853403 14.536586 8.517885 9.644798 48 H 7.117766 9.924368 12.433334 6.264427 8.197635 6 7 8 9 10 6 N 0.000000 7 N 5.090799 0.000000 8 N 6.964264 2.254407 0.000000 9 N 7.613229 10.706139 12.699392 0.000000 10 C 3.235104 2.975815 4.497650 10.393257 0.000000 11 C 2.496715 4.453686 5.941460 10.052810 1.562283 12 C 3.588308 2.428908 3.608830 10.445982 1.547184 13 C 4.675264 3.425620 4.407425 11.835769 1.535075 14 C 3.025254 5.385011 7.024737 10.101044 2.553551 15 C 1.298969 4.888694 6.496165 8.873206 2.558759 16 C 5.524473 4.317505 4.691433 12.934972 2.577601 17 C 5.503686 3.704738 4.720755 12.230320 2.548754 18 C 1.377532 5.990992 7.759672 6.865688 4.444213 19 C 6.854942 5.239663 5.240892 14.231697 3.867833 20 C 6.838791 4.733606 5.264495 13.583607 3.844807 21 C 6.060137 2.199051 1.324453 12.291861 3.602398 22 C 2.315093 6.472495 7.946493 7.774556 4.816653 23 C 7.398921 5.387971 5.486381 14.503681 4.332940 24 C 2.454581 6.709575 8.609717 5.395680 5.555711 25 C 6.400530 1.323733 1.353572 11.743738 4.126098 26 C 3.745162 7.867735 9.654818 4.833327 6.837000 27 C 2.831246 6.544902 8.625537 4.833657 5.628022 28 C 4.879873 8.732081 10.586044 3.511369 7.938795 29 C 4.216689 7.556400 9.652476 3.511307 6.920209 30 C 5.073643 8.597275 10.589611 2.592009 7.980181 31 C 6.468240 9.730833 11.728607 1.163401 9.298311 32 H 3.329161 4.967501 6.097623 10.940391 2.143533 33 H 2.970541 2.732632 4.162043 9.473028 2.161020 34 H 4.072293 3.303443 3.919441 11.130127 2.194564 35 H 2.800375 5.292471 7.171798 9.322565 2.831361 36 H 4.064261 5.513759 6.980504 11.069019 2.769319 37 H 3.254039 6.388529 7.984324 10.135910 3.502435 38 H 3.792325 1.919124 4.050476 9.734438 1.934273 39 H 5.278513 3.547951 4.951427 11.530827 2.710616 40 H 7.585830 6.077282 5.799483 15.070000 4.730480 41 H 7.580715 5.307109 5.847750 13.993425 4.714279 42 H 6.413627 3.228239 2.153111 12.900546 4.011219 43 H 3.359215 7.331956 8.688933 7.746438 5.835842 44 H 7.102140 2.103280 2.150397 11.902398 4.960415 45 H 4.109508 8.259777 9.886927 5.633994 7.122507 46 H 2.450849 5.828272 7.989814 5.652283 4.856674 47 H 5.846225 9.668629 11.444148 3.494610 8.913592 48 H 4.845247 7.713025 9.870295 3.494819 7.252315 11 12 13 14 15 11 C 0.000000 12 C 2.546681 0.000000 13 C 2.526831 2.529807 0.000000 14 C 1.531042 3.906034 3.069938 0.000000 15 C 1.505825 2.911273 3.876081 2.488076 0.000000 16 C 3.157520 3.104923 1.395967 3.814698 4.490780 17 C 3.574626 3.638036 1.397077 3.634100 4.922568 18 C 3.675944 4.457859 5.914458 4.280051 2.221029 19 C 4.438729 4.406941 2.451904 4.834474 5.829351 20 C 4.749002 4.804224 2.442728 4.687078 6.175602 21 C 4.906432 2.533741 3.624831 6.123550 5.439495 22 C 3.914433 4.587298 6.197639 4.757722 2.438897 23 C 5.073979 5.088518 2.797972 5.178193 6.532182 24 C 4.942191 5.582384 7.052801 5.333092 3.584989 25 C 5.643787 3.478777 4.235116 6.573312 6.148669 26 C 6.173016 6.705875 8.343137 6.615736 4.731740 27 C 5.223634 5.853480 7.075409 5.370698 4.123752 28 C 7.365048 7.838531 9.449024 7.689964 5.979487 29 C 6.586352 7.120168 8.345686 6.644086 5.509403 30 C 7.548048 8.024970 9.455726 7.707438 6.309956 31 C 8.922439 9.348036 10.755446 9.013169 7.720357 32 H 1.094260 2.815030 2.634511 2.149980 2.107491 33 H 2.797600 1.092965 3.466707 4.151097 2.580177 34 H 2.767886 1.089757 2.829595 4.236473 3.132961 35 H 2.167216 4.189215 3.539227 1.091028 2.749586 36 H 2.171991 4.240367 2.696586 1.092974 3.442884 37 H 2.164289 4.703364 4.012542 1.093121 2.717761 38 H 3.223500 2.409515 2.733489 3.787755 3.751485 39 H 3.766793 3.870656 2.131114 3.653073 4.951497 40 H 5.147700 5.092203 3.427750 5.607850 6.468423 41 H 5.633668 5.710877 3.427761 5.396464 7.033825 42 H 5.097950 2.873331 3.931471 6.400523 5.626005 43 H 4.948333 5.465231 7.199284 5.797611 3.498711 44 H 6.490871 4.461894 5.033876 7.288675 6.984274 45 H 6.360526 6.868363 8.606407 6.929200 4.863008 46 H 4.571419 5.270645 6.236789 4.602352 3.716933 47 H 8.304298 8.732544 10.429680 8.668285 6.875831 48 H 7.049018 7.561849 8.598959 6.967807 6.139672 16 17 18 19 20 16 C 0.000000 17 C 2.371943 0.000000 18 C 6.647758 6.825401 0.000000 19 C 1.385347 2.783718 8.006854 0.000000 20 C 2.759371 1.391798 8.160174 2.425644 0.000000 21 C 3.770173 4.298817 6.832575 4.529900 4.985090 22 C 6.663366 7.301212 1.373754 8.016295 8.567459 23 C 2.368737 2.386289 8.654960 1.387125 1.386284 24 C 7.924001 7.807566 1.470235 9.274804 9.175863 25 C 4.906735 4.336986 7.254519 5.578042 5.069653 26 C 9.132276 9.162093 2.511121 10.498280 10.527952 27 C 8.131824 7.596171 2.482648 9.431693 8.965848 28 C 10.330003 10.158464 3.780481 11.688154 11.536909 29 C 9.453281 8.765214 3.762684 10.736106 10.124475 30 C 10.479879 9.986470 4.273710 11.802170 11.359710 31 C 11.825841 11.204682 5.702299 13.133589 12.568062 32 H 2.737489 3.858800 4.307870 3.969489 4.826245 33 H 4.139978 4.491860 3.634414 5.471604 5.748332 34 H 2.893920 4.122805 4.798371 4.170054 5.117326 35 H 4.548060 3.841747 4.099498 5.566068 4.990054 36 H 3.347218 3.010851 5.347281 4.129198 3.849692 37 H 4.529985 4.637266 4.293851 5.492427 5.581019 38 H 4.023076 2.900830 4.937867 5.077950 4.221419 39 H 3.352805 1.084090 6.619139 3.867749 2.148206 40 H 2.153001 3.867099 8.657327 1.083437 3.411872 41 H 3.843452 2.165801 8.928934 3.401642 1.084159 42 H 3.699113 4.790292 7.108320 4.386515 5.355388 43 H 7.581893 8.340606 2.220530 8.924019 9.593523 44 H 5.794143 4.888469 7.957076 6.362108 5.527644 45 H 9.251333 9.550170 2.745518 10.620845 10.891125 46 H 7.375347 6.642614 2.670841 8.629099 7.999266 47 H 11.258020 11.185714 4.655677 12.625465 12.563377 48 H 9.796284 8.851138 4.629982 11.023728 10.176309 21 22 23 24 25 21 C 0.000000 22 C 6.882127 0.000000 23 C 5.063745 8.855289 0.000000 24 C 7.827380 2.538635 9.810386 0.000000 25 C 2.090986 7.666666 5.625006 7.949110 0.000000 26 C 8.860552 3.026462 11.109439 1.403728 9.054762 27 C 8.005690 3.777351 9.775325 1.403220 7.775174 28 C 9.901280 4.410126 12.215437 2.425858 9.882129 29 C 9.141198 4.959410 11.010290 2.426809 8.719262 30 C 10.033514 5.219061 12.176189 2.803672 9.733734 31 C 11.260507 6.624015 13.447100 4.232280 10.811034 32 H 4.945053 4.212079 4.844233 5.688456 6.036345 33 H 3.200954 3.827824 6.131397 4.663779 3.871371 34 H 2.646369 4.615225 5.108782 6.063759 4.137450 35 H 6.404028 4.873111 5.723919 4.902665 6.523951 36 H 6.146821 5.781106 4.316036 6.398413 6.581091 37 H 7.005429 4.632369 5.934846 5.352790 7.591792 38 H 3.675076 5.670472 5.124967 5.632051 3.138674 39 H 4.680001 7.285689 3.372936 7.432223 4.273199 40 H 5.044304 8.516180 2.162725 9.989054 6.329023 41 H 5.767189 9.439997 2.145507 9.848314 5.532562 42 H 1.081131 6.951892 5.157005 8.218333 3.150580 43 H 7.619364 1.080620 9.826538 2.948884 8.473328 44 H 3.136701 8.484146 6.216596 8.510579 1.081488 45 H 9.002518 2.729477 11.350722 2.165641 9.423218 46 H 7.413336 4.043304 8.874265 2.147440 7.078600 47 H 10.746829 5.069176 13.203564 3.408738 10.787458 48 H 9.475978 5.901273 11.165716 3.409960 8.830117 26 27 28 29 30 26 C 0.000000 27 C 2.414868 0.000000 28 C 1.384978 2.789032 0.000000 29 C 2.790292 1.385881 2.427793 0.000000 30 C 2.412637 2.411739 1.403276 1.402084 0.000000 31 C 3.718321 3.718380 2.452982 2.452755 1.428608 32 H 6.809284 6.142421 8.077470 7.521816 8.394463 33 H 5.730024 4.993098 6.836783 6.229980 7.057602 34 H 7.081060 6.536817 8.304055 7.843773 8.646666 35 H 6.246780 4.683775 7.186413 5.871853 7.030661 36 H 7.697565 6.362033 8.756789 7.603736 8.720923 37 H 6.522135 5.533643 7.617532 6.786514 7.737753 38 H 6.947085 5.303602 7.805758 6.379854 7.563192 39 H 8.816347 7.041804 9.704895 8.118420 9.399173 40 H 11.153757 10.254159 12.392494 11.586025 12.596250 41 H 11.226165 9.507265 12.162191 10.588116 11.876807 42 H 9.183741 8.556159 10.304615 9.747583 10.566658 43 H 2.918937 4.324013 4.255340 5.324397 5.300535 44 H 9.614546 8.187379 10.329894 9.010206 10.056505 45 H 1.084880 3.405047 2.130108 3.875074 3.388825 46 H 3.393754 1.084081 3.873048 2.146758 3.397682 47 H 2.146563 3.873759 1.084733 3.410553 2.159887 48 H 3.875156 2.148176 3.410791 1.084871 2.158799 31 32 33 34 35 31 C 0.000000 32 H 9.794707 0.000000 33 H 8.375873 3.253601 0.000000 34 H 10.008669 2.605944 1.778883 0.000000 35 H 8.272026 3.059675 4.266199 4.747830 0.000000 36 H 10.000249 2.495769 4.718345 4.526939 1.776046 37 H 9.046327 2.475922 4.855946 4.878125 1.774318 38 H 8.731618 4.034697 2.598421 3.460319 3.490511 39 H 10.548659 4.319395 4.529425 4.581855 3.541320 40 H 13.954410 4.493820 6.149512 4.651404 6.435471 41 H 13.022231 5.806270 6.601145 6.116810 5.551976 42 H 11.839763 4.907457 3.584434 2.546264 6.838192 43 H 6.634867 5.144274 4.668030 5.396619 5.929550 44 H 11.036917 6.968010 4.765946 5.189728 7.119292 45 H 4.581132 6.842251 5.908192 7.082426 6.720172 46 H 4.596589 5.576163 4.533028 6.048677 3.812125 47 H 2.676230 8.954804 7.711321 9.132923 8.210509 48 H 2.676194 8.050569 6.736882 8.379251 6.080030 36 37 38 39 40 36 H 0.000000 37 H 1.772146 0.000000 38 H 3.993447 4.821910 0.000000 39 H 3.173307 4.711715 2.413549 0.000000 40 H 4.929912 6.135402 6.056553 4.951095 0.000000 41 H 4.522642 6.289499 4.769488 2.498569 4.300551 42 H 6.409960 7.180880 4.505791 5.347911 4.682108 43 H 6.815717 5.592392 6.665435 8.346462 9.355844 44 H 7.266536 8.338223 3.663440 4.658733 7.148163 45 H 8.014674 6.748591 7.458050 9.316462 11.187407 46 H 5.523332 4.906338 4.418234 6.032184 9.503839 47 H 9.746125 8.538582 8.826818 10.758912 13.291781 48 H 7.843983 7.189098 6.482228 8.098607 11.931417 41 42 43 44 45 41 H 0.000000 42 H 6.227343 0.000000 43 H 10.485236 7.616733 0.000000 44 H 5.801200 4.167733 9.292896 0.000000 45 H 11.661468 9.203458 2.253906 10.065277 0.000000 46 H 8.493299 8.026234 4.796969 7.466501 4.298394 47 H 13.210792 11.102991 4.702538 11.241691 2.451885 48 H 10.535292 10.170416 6.346641 9.003938 4.959916 46 47 48 46 H 0.000000 47 H 4.957780 0.000000 48 H 2.478949 4.306746 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743485 0.0623610 0.0594927 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8105814318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000083 0.000047 0.000013 Rot= 1.000000 0.000048 0.000009 -0.000012 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2272. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3572 847. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3043 362. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943169 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000370 -0.000026115 -0.000007216 2 9 0.000007868 0.000001340 0.000007384 3 9 0.000004048 -0.000000512 0.000003266 4 8 0.000021217 -0.000012455 0.000021601 5 7 0.000025088 -0.000004917 0.000015294 6 7 -0.000024161 0.000008864 -0.000007699 7 7 -0.000010562 -0.000009226 0.000002519 8 7 -0.000010919 0.000001621 -0.000010249 9 7 -0.000002533 0.000006036 0.000003172 10 6 -0.000004922 -0.000022480 -0.000003561 11 6 -0.000029064 0.000052275 0.000022599 12 6 -0.000014682 0.000011061 -0.000019547 13 6 -0.000013027 0.000003978 0.000008469 14 6 0.000008842 -0.000043140 -0.000026096 15 6 0.000025613 0.000017757 0.000000246 16 6 -0.000004074 0.000004282 -0.000011720 17 6 0.000001057 0.000000329 -0.000008259 18 6 0.000000456 -0.000039608 -0.000013521 19 6 0.000002832 -0.000001986 -0.000003538 20 6 -0.000002308 0.000005725 0.000000239 21 6 0.000007669 -0.000002456 -0.000004662 22 6 -0.000002693 0.000032560 0.000023270 23 6 -0.000005053 0.000005091 -0.000000025 24 6 0.000007934 -0.000002000 -0.000009436 25 6 0.000004345 0.000015514 0.000012329 26 6 -0.000000939 -0.000009327 0.000000627 27 6 -0.000001520 0.000016702 -0.000001621 28 6 0.000006728 0.000004499 -0.000004401 29 6 -0.000007430 -0.000003868 0.000000966 30 6 -0.000001005 0.000000920 0.000010368 31 6 0.000004774 -0.000012685 -0.000005062 32 1 0.000012802 -0.000002117 -0.000008775 33 1 0.000008924 0.000006483 -0.000001004 34 1 -0.000004269 -0.000010209 0.000002013 35 1 -0.000007977 0.000002591 0.000008964 36 1 0.000003738 -0.000005366 -0.000013027 37 1 -0.000003442 0.000009686 -0.000003911 38 1 -0.000003384 -0.000002640 0.000019685 39 1 -0.000000964 -0.000001669 -0.000000661 40 1 0.000000682 0.000001187 0.000001754 41 1 0.000002900 0.000003325 0.000000981 42 1 0.000002087 0.000002006 0.000003590 43 1 -0.000003147 0.000009074 -0.000006280 44 1 -0.000000981 0.000001128 0.000003722 45 1 -0.000002789 -0.000009248 -0.000001705 46 1 0.000001512 -0.000002453 -0.000001001 47 1 0.000000957 -0.000001663 -0.000001075 48 1 0.000000144 0.000002104 0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052275 RMS 0.000011832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045944 RMS 0.000008404 Search for a local minimum. Step number 11 out of a maximum of 288 All quantities 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 DE= -2.36D-07 DEPred=-2.66D-07 R= 8.85D-01 Trust test= 8.85D-01 RLast= 5.36D-03 DXMaxT set to 2.52D-01 ITU= 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00207 0.00301 0.00408 0.00572 0.00729 Eigenvalues --- 0.00903 0.01047 0.01419 0.01488 0.01668 Eigenvalues --- 0.01725 0.01772 0.01792 0.01941 0.02040 Eigenvalues --- 0.02053 0.02118 0.02123 0.02153 0.02163 Eigenvalues --- 0.02165 0.02173 0.02183 0.02200 0.02202 Eigenvalues --- 0.02220 0.02228 0.02238 0.02263 0.02267 Eigenvalues --- 0.02272 0.02474 0.02507 0.02537 0.02619 Eigenvalues --- 0.02851 0.04008 0.04598 0.04927 0.05066 Eigenvalues --- 0.05367 0.05574 0.05644 0.05714 0.06172 Eigenvalues --- 0.07338 0.07772 0.08591 0.09308 0.12798 Eigenvalues --- 0.15077 0.15852 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16004 Eigenvalues --- 0.16009 0.16011 0.16014 0.16207 0.17005 Eigenvalues --- 0.18244 0.19088 0.20477 0.22067 0.22396 Eigenvalues --- 0.22963 0.23120 0.23207 0.23508 0.23913 Eigenvalues --- 0.23986 0.24108 0.24461 0.24719 0.24999 Eigenvalues --- 0.25009 0.25034 0.25322 0.25410 0.25810 Eigenvalues --- 0.26266 0.27570 0.27945 0.29652 0.29970 Eigenvalues --- 0.30489 0.31738 0.32509 0.33721 0.34470 Eigenvalues --- 0.34472 0.34574 0.34742 0.35013 0.35196 Eigenvalues --- 0.35413 0.35420 0.35429 0.35498 0.35520 Eigenvalues --- 0.35538 0.35583 0.35786 0.35815 0.35864 Eigenvalues --- 0.36044 0.39501 0.41195 0.41420 0.42211 Eigenvalues --- 0.42824 0.43490 0.45096 0.45123 0.45418 Eigenvalues --- 0.46539 0.46635 0.47198 0.47311 0.47537 Eigenvalues --- 0.47960 0.48003 0.48129 0.48816 0.51684 Eigenvalues --- 0.52680 0.54588 0.55008 0.56984 0.58142 Eigenvalues --- 0.60809 0.64405 1.25593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.32362253D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56215 -0.17996 -0.17605 -0.15840 -0.02809 RFO-DIIS coefs: -0.01572 -0.00481 0.00370 0.01187 -0.01470 Iteration 1 RMS(Cart)= 0.00124401 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00017 0.00007 -0.00010 3.30686 R2 3.23535 0.00000 -0.00000 0.00000 -0.00000 3.23535 R3 2.55517 0.00001 -0.00004 0.00003 -0.00001 2.55516 R4 2.53421 -0.00000 0.00001 -0.00001 -0.00000 2.53421 R5 2.65704 -0.00003 0.00006 -0.00008 -0.00001 2.65702 R6 1.84692 -0.00000 -0.00002 0.00001 -0.00001 1.84691 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73961 -0.00001 0.00004 -0.00002 0.00002 2.73963 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53598 R10 2.45470 -0.00001 0.00010 -0.00006 0.00004 2.45474 R11 2.60316 0.00000 -0.00008 0.00004 -0.00004 2.60312 R12 2.50149 0.00001 -0.00001 0.00001 0.00001 2.50150 R13 2.50285 0.00001 -0.00001 0.00002 0.00001 2.50286 R14 2.55788 -0.00001 0.00002 -0.00002 -0.00000 2.55788 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95229 -0.00003 0.00023 -0.00015 0.00009 2.95237 R17 2.92375 -0.00000 -0.00013 0.00005 -0.00007 2.92368 R18 2.90087 0.00000 0.00004 -0.00006 -0.00002 2.90085 R19 2.89325 0.00005 -0.00022 0.00022 0.00001 2.89325 R20 2.84560 -0.00000 -0.00008 0.00003 -0.00005 2.84555 R21 2.06785 -0.00001 0.00003 -0.00003 0.00000 2.06786 R22 2.06541 0.00001 -0.00005 0.00005 -0.00000 2.06540 R23 2.05934 0.00001 -0.00003 0.00003 0.00000 2.05935 R24 2.63800 -0.00001 0.00005 -0.00006 -0.00001 2.63799 R25 2.64009 0.00000 -0.00002 0.00001 -0.00001 2.64008 R26 2.06174 -0.00001 0.00004 -0.00005 -0.00001 2.06173 R27 2.06542 0.00000 0.00002 -0.00001 0.00002 2.06544 R28 2.06570 -0.00001 0.00004 -0.00004 -0.00000 2.06570 R29 2.61793 -0.00001 -0.00001 -0.00001 -0.00002 2.61791 R30 2.63012 -0.00000 0.00002 -0.00001 0.00001 2.63013 R31 2.04863 -0.00000 0.00000 -0.00000 0.00000 2.04863 R32 2.59602 0.00000 0.00001 0.00000 0.00001 2.59603 R33 2.77834 0.00001 -0.00000 0.00001 0.00001 2.77835 R34 2.62129 -0.00000 0.00001 -0.00000 0.00001 2.62130 R35 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61970 0.00000 -0.00002 0.00002 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 0.00000 2.04304 R39 2.04208 -0.00001 0.00003 -0.00003 0.00000 2.04208 R40 2.65266 -0.00000 -0.00002 0.00001 -0.00001 2.65265 R41 2.65170 0.00000 0.00001 -0.00000 0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61723 0.00000 -0.00000 0.00001 0.00000 2.61723 R44 2.05013 0.00000 0.00001 0.00000 0.00001 2.05013 R45 2.61893 -0.00000 0.00001 -0.00001 0.00000 2.61893 R46 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R47 2.65181 -0.00001 0.00001 -0.00002 -0.00001 2.65180 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64956 0.00001 -0.00001 0.00001 0.00001 2.64956 R50 2.05011 -0.00000 0.00000 -0.00000 0.00000 2.05011 R51 2.69968 0.00000 0.00000 0.00000 0.00000 2.69968 A1 1.56323 -0.00001 0.00006 -0.00003 0.00003 1.56325 A2 1.86967 -0.00003 -0.00001 -0.00015 -0.00017 1.86950 A3 2.09794 0.00001 -0.00002 0.00005 0.00002 2.09796 A4 1.91042 -0.00001 0.00004 -0.00006 -0.00003 1.91040 A5 2.27434 0.00000 -0.00002 0.00002 -0.00001 2.27433 A6 1.95701 -0.00001 0.00003 -0.00005 -0.00002 1.95699 A7 1.79343 0.00001 -0.00003 0.00005 0.00002 1.79345 A8 1.79178 -0.00000 0.00000 -0.00001 -0.00001 1.79177 A9 1.87423 -0.00002 0.00018 -0.00019 -0.00001 1.87422 A10 1.90453 -0.00001 -0.00001 -0.00009 -0.00010 1.90442 A11 1.93142 0.00002 -0.00011 0.00018 0.00008 1.93150 A12 1.91935 0.00001 0.00001 -0.00003 -0.00002 1.91933 A13 1.90817 0.00001 -0.00025 0.00021 -0.00004 1.90813 A14 1.92548 -0.00001 0.00018 -0.00008 0.00010 1.92558 A15 1.94212 0.00003 -0.00023 0.00022 -0.00001 1.94211 A16 1.97236 -0.00003 0.00033 -0.00035 -0.00003 1.97234 A17 1.85436 0.00001 -0.00027 0.00022 -0.00005 1.85431 A18 1.92030 -0.00001 0.00009 -0.00007 0.00001 1.92031 A19 1.89926 -0.00001 0.00011 -0.00005 0.00007 1.89933 A20 1.87166 0.00001 -0.00003 0.00004 0.00001 1.87167 A21 1.94642 0.00002 -0.00009 0.00015 0.00007 1.94649 A22 1.89213 -0.00001 0.00008 -0.00011 -0.00003 1.89210 A23 1.87685 0.00000 -0.00001 0.00001 -0.00001 1.87685 A24 1.89634 -0.00000 -0.00014 0.00004 -0.00011 1.89623 A25 1.94568 -0.00001 0.00016 -0.00010 0.00005 1.94574 A26 1.90540 0.00001 0.00001 0.00001 0.00002 1.90542 A27 2.14804 -0.00002 0.00005 -0.00010 -0.00005 2.14799 A28 2.10608 0.00001 -0.00001 0.00005 0.00004 2.10612 A29 2.02906 0.00000 -0.00005 0.00005 0.00000 2.02906 A30 1.92617 -0.00001 0.00012 -0.00014 -0.00003 1.92614 A31 1.93076 0.00002 -0.00015 0.00022 0.00007 1.93083 A32 1.91997 -0.00000 0.00016 -0.00007 0.00009 1.92006 A33 1.89928 -0.00000 -0.00007 -0.00000 -0.00007 1.89921 A34 1.89638 0.00000 0.00001 -0.00003 -0.00002 1.89636 A35 1.89050 -0.00001 -0.00007 0.00002 -0.00005 1.89045 A36 1.98153 0.00002 -0.00004 0.00005 0.00001 1.98154 A37 2.10868 0.00000 0.00002 0.00003 0.00005 2.10873 A38 2.19259 -0.00002 0.00002 -0.00007 -0.00005 2.19254 A39 2.08309 -0.00001 0.00001 -0.00005 -0.00004 2.08305 A40 2.04177 0.00001 -0.00001 0.00005 0.00004 2.04182 A41 2.15832 0.00000 -0.00000 -0.00000 -0.00000 2.15831 A42 2.13452 -0.00000 0.00005 -0.00005 0.00001 2.13453 A43 2.05668 0.00000 0.00001 0.00001 0.00002 2.05670 A44 2.09195 0.00000 -0.00006 0.00003 -0.00003 2.09192 A45 1.99995 0.00000 -0.00000 0.00003 0.00003 1.99998 A46 2.07751 0.00002 -0.00006 0.00008 0.00002 2.07753 A47 2.20572 -0.00002 0.00006 -0.00011 -0.00005 2.20567 A48 2.04870 -0.00000 0.00002 -0.00001 0.00001 2.04871 A49 2.11042 -0.00000 0.00001 -0.00001 -0.00001 2.11041 A50 2.12407 0.00000 -0.00003 0.00003 -0.00000 2.12407 A51 2.06651 -0.00000 -0.00002 0.00000 -0.00001 2.06649 A52 2.12111 -0.00000 0.00002 -0.00003 -0.00001 2.12110 A53 2.09557 0.00000 0.00000 0.00002 0.00002 2.09559 A54 1.92707 0.00001 -0.00002 0.00004 0.00002 1.92710 A55 2.14415 -0.00000 0.00001 -0.00002 -0.00000 2.14415 A56 2.21193 -0.00000 0.00001 -0.00003 -0.00002 2.21191 A57 1.92303 -0.00000 -0.00004 -0.00000 -0.00004 1.92298 A58 2.10549 0.00001 -0.00003 0.00005 0.00002 2.10551 A59 2.25467 -0.00000 0.00007 -0.00005 0.00002 2.25469 A60 2.06902 -0.00000 0.00001 -0.00002 -0.00001 2.06901 A61 2.08491 0.00000 0.00000 0.00001 0.00001 2.08493 A62 2.12925 0.00000 -0.00001 0.00001 -0.00000 2.12925 A63 2.12542 -0.00002 0.00004 -0.00009 -0.00005 2.12537 A64 2.08598 0.00002 -0.00005 0.00007 0.00003 2.08601 A65 2.07179 0.00000 0.00001 0.00001 0.00002 2.07181 A66 2.00204 -0.00000 0.00002 -0.00002 -0.00000 2.00204 A67 2.12299 0.00000 -0.00001 0.00002 0.00001 2.12300 A68 2.15815 -0.00000 -0.00001 0.00000 -0.00001 2.15814 A69 2.10992 0.00000 -0.00002 0.00001 -0.00001 2.10991 A70 2.10188 -0.00001 -0.00002 -0.00002 -0.00004 2.10184 A71 2.07138 0.00000 0.00003 0.00001 0.00004 2.07142 A72 2.11081 -0.00001 0.00001 -0.00003 -0.00002 2.11079 A73 2.07403 0.00000 0.00001 0.00001 0.00002 2.07405 A74 2.09834 0.00000 -0.00001 0.00001 0.00000 2.09834 A75 2.09142 -0.00000 0.00002 -0.00003 -0.00001 2.09141 A76 2.09847 0.00000 -0.00000 0.00002 0.00001 2.09848 A77 2.09330 0.00000 -0.00002 0.00001 -0.00000 2.09329 A78 2.09049 0.00000 -0.00002 0.00002 0.00000 2.09050 A79 2.09961 -0.00000 -0.00001 0.00000 -0.00001 2.09960 A80 2.09308 -0.00000 0.00003 -0.00002 0.00001 2.09309 A81 2.09195 0.00000 -0.00000 0.00001 0.00001 2.09195 A82 2.09505 -0.00000 0.00000 -0.00001 -0.00001 2.09504 A83 2.09619 -0.00000 -0.00000 -0.00000 -0.00000 2.09619 A84 3.14179 -0.00000 -0.00023 0.00017 -0.00006 3.14173 A85 3.14153 -0.00001 0.00013 -0.00061 -0.00048 3.14104 D1 0.00682 0.00001 0.00001 0.00009 0.00010 0.00692 D2 3.12047 0.00001 -0.00013 0.00026 0.00013 3.12061 D3 -0.00362 -0.00002 0.00009 -0.00037 -0.00028 -0.00390 D4 3.13599 -0.00001 -0.00023 -0.00009 -0.00032 3.13567 D5 -2.80352 0.00001 -0.00051 0.00044 -0.00008 -2.80360 D6 -0.72369 0.00000 -0.00041 0.00025 -0.00016 -0.72386 D7 1.39817 -0.00000 -0.00026 0.00020 -0.00006 1.39811 D8 3.11061 0.00000 -0.00030 0.00006 -0.00025 3.11036 D9 -0.00068 0.00000 0.00004 -0.00004 -0.00000 -0.00068 D10 -0.98624 0.00000 0.00009 -0.00003 0.00006 -0.98618 D11 1.10079 0.00000 -0.00009 0.00004 -0.00005 1.10074 D12 -3.12439 0.00000 -0.00004 -0.00000 -0.00004 -3.12444 D13 2.11788 -0.00000 -0.00033 0.00009 -0.00024 2.11764 D14 -2.07827 -0.00000 -0.00051 0.00016 -0.00036 -2.07863 D15 -0.02027 0.00000 -0.00046 0.00011 -0.00035 -0.02062 D16 -0.00450 0.00000 -0.00008 0.00017 0.00008 -0.00442 D17 -3.13899 0.00000 -0.00002 0.00006 0.00004 -3.13895 D18 -3.11175 0.00000 0.00030 0.00006 0.00036 -3.11139 D19 0.03694 0.00000 0.00036 -0.00005 0.00032 0.03726 D20 -0.00797 0.00000 -0.00011 0.00022 0.00011 -0.00786 D21 -3.12005 0.00000 0.00004 0.00004 0.00008 -3.11997 D22 0.00518 -0.00001 0.00018 -0.00052 -0.00034 0.00484 D23 -3.13437 -0.00000 0.00019 -0.00021 -0.00002 -3.13438 D24 0.00571 -0.00001 0.00002 -0.00010 -0.00008 0.00563 D25 -3.14078 0.00000 -0.00005 0.00006 0.00001 -3.14077 D26 0.00741 -0.00000 0.00009 -0.00021 -0.00012 0.00728 D27 3.14156 -0.00000 0.00003 -0.00010 -0.00008 3.14148 D28 -0.00832 0.00001 -0.00007 0.00020 0.00013 -0.00819 D29 3.13828 -0.00000 0.00000 0.00003 0.00004 3.13831 D30 -0.92429 -0.00001 0.00001 -0.00007 -0.00005 -0.92434 D31 1.24643 -0.00002 0.00020 -0.00026 -0.00006 1.24637 D32 -2.98898 -0.00001 0.00017 -0.00027 -0.00010 -2.98908 D33 -2.99459 0.00001 -0.00008 0.00017 0.00009 -2.99450 D34 -0.82387 0.00000 0.00010 -0.00002 0.00008 -0.82379 D35 1.22390 0.00000 0.00008 -0.00003 0.00005 1.22395 D36 1.17204 0.00001 -0.00015 0.00015 0.00001 1.17205 D37 -2.94042 -0.00000 0.00003 -0.00004 -0.00000 -2.94043 D38 -0.89265 0.00000 0.00001 -0.00004 -0.00004 -0.89269 D39 1.15905 0.00001 0.00001 0.00009 0.00010 1.15915 D40 -0.92549 0.00001 0.00006 0.00010 0.00017 -0.92532 D41 -3.02601 0.00001 0.00004 0.00013 0.00018 -3.02583 D42 -3.07257 -0.00001 0.00023 -0.00021 0.00002 -3.07255 D43 1.12608 -0.00001 0.00028 -0.00020 0.00008 1.12616 D44 -0.97444 -0.00001 0.00026 -0.00017 0.00009 -0.97434 D45 -0.96641 -0.00000 0.00004 -0.00003 0.00001 -0.96640 D46 -3.05095 0.00000 0.00008 -0.00001 0.00008 -3.05087 D47 1.13172 0.00000 0.00007 0.00002 0.00009 1.13181 D48 -3.09836 0.00000 0.00015 0.00002 0.00016 -3.09819 D49 0.04784 0.00000 0.00009 0.00012 0.00021 0.04804 D50 1.12394 0.00001 0.00014 0.00002 0.00016 1.12410 D51 -2.01305 0.00001 0.00009 0.00011 0.00020 -2.01285 D52 -0.98889 -0.00000 0.00018 -0.00003 0.00015 -0.98874 D53 2.15730 -0.00000 0.00013 0.00007 0.00019 2.15750 D54 1.12388 -0.00001 0.00070 -0.00056 0.00014 1.12402 D55 -0.97903 -0.00001 0.00080 -0.00061 0.00020 -0.97883 D56 -3.06697 -0.00002 0.00088 -0.00073 0.00016 -3.06682 D57 -1.07593 0.00001 0.00038 -0.00021 0.00017 -1.07577 D58 3.10435 0.00001 0.00048 -0.00026 0.00023 3.10457 D59 1.01640 0.00000 0.00057 -0.00038 0.00019 1.01658 D60 -3.12184 0.00001 0.00030 -0.00019 0.00011 -3.12173 D61 1.05844 0.00001 0.00040 -0.00024 0.00017 1.05860 D62 -1.02951 0.00000 0.00049 -0.00036 0.00013 -1.02938 D63 1.92796 -0.00000 -0.00041 0.00002 -0.00039 1.92757 D64 -1.24514 -0.00000 -0.00056 0.00021 -0.00035 -1.24550 D65 -2.17264 0.00001 -0.00040 -0.00001 -0.00041 -2.17305 D66 0.93745 0.00001 -0.00056 0.00019 -0.00037 0.93707 D67 -0.10962 -0.00000 -0.00024 -0.00008 -0.00032 -0.10994 D68 3.00046 -0.00000 -0.00040 0.00011 -0.00028 3.00018 D69 -0.00223 0.00000 -0.00000 0.00001 0.00000 -0.00222 D70 3.14105 0.00000 0.00002 0.00003 0.00006 3.14110 D71 3.13495 0.00000 0.00005 -0.00009 -0.00004 3.13491 D72 -0.00496 -0.00000 0.00007 -0.00006 0.00001 -0.00494 D73 3.14153 0.00000 -0.00007 0.00004 -0.00003 3.14150 D74 0.00834 0.00000 -0.00009 0.00004 -0.00005 0.00829 D75 0.00424 0.00000 -0.00012 0.00013 0.00001 0.00425 D76 -3.12895 0.00000 -0.00014 0.00013 -0.00001 -3.12896 D77 -3.13785 -0.00000 0.00002 -0.00001 0.00001 -3.13784 D78 0.00364 -0.00000 -0.00002 0.00004 0.00002 0.00365 D79 0.00209 -0.00000 -0.00001 -0.00003 -0.00004 0.00205 D80 -3.13961 0.00000 -0.00004 0.00001 -0.00003 -3.13964 D81 -0.00078 -0.00000 0.00010 -0.00011 -0.00001 -0.00079 D82 -3.14093 0.00000 0.00002 -0.00002 -0.00000 -3.14093 D83 3.13224 -0.00000 0.00012 -0.00011 0.00001 3.13225 D84 -0.00791 -0.00000 0.00003 -0.00002 0.00002 -0.00789 D85 0.00004 0.00002 -0.00017 0.00058 0.00041 0.00045 D86 -3.13935 0.00001 0.00018 0.00027 0.00045 -3.13890 D87 3.13941 0.00001 -0.00018 0.00024 0.00006 3.13947 D88 0.00003 -0.00000 0.00017 -0.00007 0.00010 0.00013 D89 -3.07811 0.00001 0.00201 0.00024 0.00226 -3.07586 D90 0.06431 0.00001 0.00194 0.00038 0.00232 0.06663 D91 0.06579 0.00002 0.00203 0.00059 0.00262 0.06841 D92 -3.07497 0.00002 0.00195 0.00073 0.00269 -3.07229 D93 -3.14140 -0.00000 0.00002 -0.00005 -0.00003 -3.14144 D94 0.00174 0.00000 -0.00002 0.00006 0.00004 0.00178 D95 0.00029 -0.00000 0.00005 -0.00009 -0.00004 0.00025 D96 -3.13975 -0.00000 0.00002 0.00001 0.00003 -3.13972 D97 3.14079 0.00000 -0.00006 0.00012 0.00006 3.14085 D98 -0.00236 0.00000 -0.00003 0.00001 -0.00001 -0.00238 D99 -0.00222 0.00000 0.00002 0.00003 0.00005 -0.00217 D100 3.13781 -0.00000 0.00006 -0.00008 -0.00002 3.13779 D101 -3.13811 0.00000 0.00002 0.00014 0.00017 -3.13795 D102 0.00795 0.00000 0.00014 0.00017 0.00031 0.00826 D103 0.00266 0.00000 0.00010 0.00001 0.00010 0.00276 D104 -3.13447 0.00000 0.00021 0.00003 0.00025 -3.13422 D105 3.13864 -0.00000 -0.00000 -0.00013 -0.00014 3.13850 D106 -0.00097 -0.00000 0.00003 -0.00016 -0.00013 -0.00110 D107 -0.00215 -0.00000 -0.00007 0.00000 -0.00007 -0.00222 D108 3.14143 -0.00000 -0.00004 -0.00003 -0.00006 3.14136 D109 -0.00140 -0.00000 -0.00007 0.00000 -0.00007 -0.00147 D110 -3.14082 0.00000 -0.00000 0.00001 0.00000 -3.14081 D111 3.13580 -0.00000 -0.00018 -0.00003 -0.00021 3.13559 D112 -0.00362 -0.00000 -0.00011 -0.00002 -0.00014 -0.00375 D113 0.00040 0.00000 0.00002 -0.00002 0.00001 0.00041 D114 -3.14023 0.00000 0.00000 0.00004 0.00004 -3.14019 D115 3.13998 0.00000 -0.00001 0.00001 -0.00000 3.13998 D116 -0.00065 0.00000 -0.00003 0.00006 0.00003 -0.00062 D117 -0.00040 -0.00000 0.00002 -0.00002 0.00000 -0.00040 D118 -3.14129 0.00000 0.00008 -0.00004 0.00004 -3.14125 D119 3.13902 -0.00000 -0.00005 -0.00002 -0.00007 3.13895 D120 -0.00187 -0.00000 0.00001 -0.00004 -0.00003 -0.00190 D121 0.00090 0.00000 0.00001 0.00002 0.00003 0.00093 D122 -3.14140 0.00000 -0.00006 0.00005 -0.00001 -3.14141 D123 3.14154 -0.00000 0.00002 -0.00003 -0.00000 3.14153 D124 -0.00076 -0.00000 -0.00004 -0.00000 -0.00004 -0.00080 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.008072 0.000006 NO RMS Displacement 0.001244 0.000004 NO Predicted change in Energy=-1.127985D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763381 -1.597949 2.557751 2 9 0 -3.571507 -1.273508 1.666045 3 9 0 -6.950747 -1.306673 -1.569994 4 8 0 -0.927045 0.490456 -1.189932 5 7 0 -2.337366 2.044878 0.857975 6 7 0 1.552550 -0.730576 0.279653 7 7 0 -2.057331 2.826074 -0.208723 8 7 0 -3.814672 3.659577 0.931177 9 7 0 8.537649 1.809791 -1.368710 10 6 0 -1.598859 -0.112681 -0.112051 11 6 0 -0.841755 -1.436294 0.228116 12 6 0 -1.565352 0.842768 1.104358 13 6 0 -3.049354 -0.440529 -0.492843 14 6 0 -0.675472 -2.316072 -1.013833 15 6 0 0.497187 -1.198868 0.874873 16 6 0 -3.964052 -0.999155 0.401571 17 6 0 -3.520975 -0.191149 -1.784040 18 6 0 2.634659 -0.651282 1.128351 19 6 0 -5.275542 -1.299333 0.071342 20 6 0 -4.828901 -0.475164 -2.165849 21 6 0 -3.386712 2.554009 1.521732 22 6 0 2.388789 -1.080884 2.409838 23 6 0 -5.685684 -1.025430 -1.225151 24 6 0 3.909502 -0.131435 0.612468 25 6 0 -2.973478 3.777677 -0.122672 26 6 0 5.068505 -0.098000 1.403687 27 6 0 3.978640 0.347242 -0.704770 28 6 0 6.258924 0.399697 0.900325 29 6 0 5.164153 0.847060 -1.219947 30 6 0 6.314008 0.876804 -0.418200 31 6 0 7.539698 1.390752 -0.942094 32 1 0 -1.463864 -1.966472 0.955648 33 1 0 -0.528290 1.131307 1.293610 34 1 0 -1.973139 0.367718 1.996328 35 1 0 -0.041222 -1.818729 -1.749161 36 1 0 -1.646333 -2.525744 -1.469988 37 1 0 -0.212401 -3.267382 -0.739085 38 1 0 -1.188447 1.432125 -1.201119 39 1 0 -2.828479 0.231432 -2.503157 40 1 0 -5.948786 -1.731052 0.802231 41 1 0 -5.181600 -0.277057 -3.171709 42 1 0 -3.792495 2.099298 2.414717 43 1 0 3.058200 -1.119404 3.257273 44 1 0 -3.026691 4.580913 -0.844889 45 1 0 5.048326 -0.467249 2.423600 46 1 0 3.084843 0.322197 -1.317740 47 1 0 7.148378 0.419850 1.520900 48 1 0 5.205527 1.215691 -2.239430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437529 0.000000 3 F 8.753908 4.678922 0.000000 4 O 4.611302 4.273330 6.297547 0.000000 5 N 5.076817 3.631496 6.197678 2.932432 0.000000 6 N 2.562197 5.335993 8.721190 3.130334 4.813424 7 N 5.931423 4.755423 6.548143 2.774063 1.351492 8 N 7.158624 4.993444 6.383921 4.783390 2.189758 9 N 9.352488 12.858776 15.800103 9.557878 11.103123 10 C 3.861871 2.898359 5.673968 1.406035 2.478186 11 C 2.833690 3.089609 6.369441 2.393846 3.840851 12 C 3.673208 2.969642 6.385509 2.407348 1.449751 13 C 5.018236 2.372192 4.139001 2.420095 2.916999 14 C 3.916914 4.081140 6.380225 2.823278 5.028265 15 C 1.749915 4.145576 7.839689 3.024181 4.307768 16 C 5.230325 1.352130 3.591933 3.738346 3.481458 17 C 6.259868 3.616233 3.612969 2.747002 3.658004 18 C 2.537921 6.260414 9.979510 4.400425 5.662457 19 C 6.537583 2.333983 2.345283 4.868632 4.520555 20 C 7.405854 4.111180 2.355564 4.136341 4.658527 21 C 5.961154 3.834691 6.096390 4.202538 1.341981 22 C 1.712071 6.009615 10.154653 5.140253 5.874965 23 C 7.498571 3.590306 1.341044 4.994376 4.997743 24 C 3.979053 7.640671 11.139540 5.198806 6.619666 25 C 7.074330 5.391810 6.615438 4.016560 2.090191 26 C 4.702744 8.723558 12.440502 6.558945 7.728949 27 C 4.976515 8.077891 11.087630 4.931697 6.724290 28 C 6.077716 10.001165 13.546571 7.484354 8.752406 29 C 6.294113 9.441266 12.309829 6.101701 7.875615 30 C 6.766842 10.329150 13.492514 7.292303 8.822658 31 C 8.191442 11.720049 14.752741 8.518081 10.061040 32 H 2.768242 2.329597 6.076190 3.305780 4.106516 33 H 3.273424 3.896539 7.442576 2.595703 2.072956 34 H 3.415785 2.314625 6.348135 3.355835 2.059460 35 H 4.386983 4.942045 6.930789 2.535696 5.195854 36 H 4.784371 3.887041 5.443615 3.113401 5.175666 37 H 3.822079 4.587350 7.066831 3.851665 5.940218 38 H 5.207695 4.606523 6.390711 0.977342 2.436257 39 H 6.469999 4.494349 4.497738 2.325318 3.850582 40 H 6.939219 2.570404 2.609880 5.841378 5.225238 41 H 8.361475 5.195110 2.599130 4.755813 5.451550 42 H 5.869080 3.461959 6.119895 4.877773 2.131621 43 H 2.446330 6.819734 11.113802 6.184776 6.699361 44 H 8.007556 6.393423 7.112500 4.610792 3.131515 45 H 4.433648 8.690539 12.674036 7.048395 7.956784 46 H 4.908725 7.467011 10.170050 4.017449 6.091119 47 H 6.776042 10.853776 14.536843 8.518570 9.646736 48 H 7.117737 9.923970 12.433241 6.263853 8.196140 6 7 8 9 10 6 N 0.000000 7 N 5.091120 0.000000 8 N 6.964553 2.254406 0.000000 9 N 7.613289 10.706633 12.700040 0.000000 10 C 3.235214 2.975873 4.497564 10.393454 0.000000 11 C 2.496676 4.453789 5.941416 10.052867 1.562329 12 C 3.588435 2.428935 3.608856 10.446139 1.547145 13 C 4.675296 3.425715 4.407313 11.835950 1.535064 14 C 3.025061 5.385109 7.024672 10.101004 2.553583 15 C 1.298990 4.888752 6.496136 8.873258 2.558756 16 C 5.524482 4.317455 4.691116 12.935092 2.577554 17 C 5.503677 3.705066 4.720884 12.230562 2.548771 18 C 1.377511 5.991205 7.759913 6.865674 4.444251 19 C 6.854905 5.239685 5.240634 14.231818 3.867786 20 C 6.838760 4.733933 5.264628 13.583854 3.844821 21 C 6.060326 2.199033 1.324457 12.292228 3.602346 22 C 2.315102 6.472183 7.946152 7.774439 4.816501 23 C 7.398879 5.388149 5.486321 14.503871 4.332925 24 C 2.454579 6.710016 8.610239 5.395662 5.555837 25 C 6.400870 1.323737 1.353571 11.744412 4.126085 26 C 3.745069 7.869409 9.656784 4.833302 6.837501 27 C 2.831376 6.543975 8.624593 4.833676 5.627730 28 C 4.879826 8.733692 10.587970 3.511335 7.939282 29 C 4.216801 7.555719 9.651781 3.511333 6.920033 30 C 5.073672 8.597840 10.590317 2.592009 7.980368 31 C 6.468280 9.731441 11.729384 1.163400 9.298522 32 H 3.329138 4.967540 6.097484 10.940432 2.143536 33 H 2.970624 2.732619 4.162189 9.473095 2.160904 34 H 4.072309 3.303460 3.919454 11.130126 2.194569 35 H 2.800049 5.292621 7.171818 9.322442 2.831424 36 H 4.064077 5.513770 6.980363 11.068902 2.769317 37 H 3.253962 6.388682 7.984290 10.135950 3.502510 38 H 3.792496 1.919089 4.050344 9.734868 1.934149 39 H 5.278533 3.548417 4.951707 11.531134 2.710676 40 H 7.585782 6.077240 5.799133 15.070081 4.730423 41 H 7.580657 5.307519 5.848012 13.993696 4.714293 42 H 6.413750 3.228225 2.153103 12.900797 4.011165 43 H 3.359224 7.331342 8.688253 7.746242 5.835583 44 H 7.102532 2.103290 2.150392 11.903254 4.960401 45 H 4.109294 8.262291 9.889932 5.633995 7.123224 46 H 2.451106 5.825914 7.987431 5.652311 4.855911 47 H 5.846149 9.670914 11.446924 3.494547 8.914273 48 H 4.845408 7.711434 9.868603 3.494873 7.251895 11 12 13 14 15 11 C 0.000000 12 C 2.546668 0.000000 13 C 2.526820 2.529854 0.000000 14 C 1.531044 3.906007 3.069920 0.000000 15 C 1.505800 2.911187 3.876039 2.488069 0.000000 16 C 3.157518 3.104892 1.395963 3.814761 4.490719 17 C 3.574545 3.638171 1.397071 3.633924 4.922494 18 C 3.675884 4.457899 5.914447 4.279889 2.221010 19 C 4.438671 4.406952 2.451890 4.834460 5.829250 20 C 4.748912 4.804368 2.442732 4.686902 6.175513 21 C 4.906400 2.533751 3.624855 6.123528 5.439409 22 C 3.914415 4.586933 6.197500 4.757827 2.438892 23 C 5.073898 5.088605 2.797967 5.178091 6.532080 24 C 4.942149 5.582568 7.052866 5.332869 3.584991 25 C 5.643828 3.478809 4.235096 6.573339 6.148708 26 C 6.172858 6.706915 8.343487 6.614947 4.731649 27 C 5.223743 5.852721 7.075181 5.371175 4.123862 28 C 7.364942 7.839467 9.449387 7.689295 5.979437 29 C 6.586465 7.119596 8.345552 6.644479 5.509506 30 C 7.548053 8.025189 9.455870 7.707274 6.309981 31 C 8.922463 9.348273 10.755624 9.013031 7.720393 32 H 1.094263 2.815003 2.634465 2.150032 2.107478 33 H 2.797519 1.092964 3.466676 4.150949 2.580050 34 H 2.767863 1.089759 2.829748 4.236477 3.132788 35 H 2.167195 4.189166 3.539298 1.091023 2.749485 36 H 2.172050 4.240364 2.696553 1.092982 3.442913 37 H 2.164359 4.703413 4.012485 1.093120 2.717927 38 H 3.223467 2.409278 2.733398 3.787770 3.751430 39 H 3.766727 3.870837 2.131121 3.652848 4.951454 40 H 5.147645 5.092183 3.427736 5.607867 6.468313 41 H 5.633550 5.711042 3.427757 5.396221 7.033718 42 H 5.097892 2.873338 3.931524 6.400491 5.625868 43 H 4.948319 5.464650 7.199059 5.797816 3.498704 44 H 6.490922 4.461928 5.033818 7.288702 6.984351 45 H 6.360209 6.870028 8.606902 6.927912 4.862786 46 H 4.571667 5.268954 6.236231 4.603564 3.717143 47 H 8.304143 8.733926 10.430203 8.667339 6.875749 48 H 7.049215 7.560740 8.598645 6.968615 6.139824 16 17 18 19 20 16 C 0.000000 17 C 2.371938 0.000000 18 C 6.647723 6.825363 0.000000 19 C 1.385338 2.783706 8.006779 0.000000 20 C 2.759380 1.391802 8.160117 2.425648 0.000000 21 C 3.770020 4.299075 6.832682 4.529851 4.985384 22 C 6.663213 7.301065 1.373760 8.016125 8.567313 23 C 2.368740 2.386283 8.654887 1.387131 1.386284 24 C 7.924032 7.807612 1.470238 9.274796 9.175886 25 C 4.906546 4.337220 7.254788 5.577918 5.069894 26 C 9.132547 9.162393 2.511083 10.498459 10.528176 27 C 8.131614 7.595980 2.482674 9.431513 8.965706 28 C 10.330285 10.158806 3.780456 11.688362 11.537186 29 C 9.453145 8.765130 3.762695 10.735998 10.124432 30 C 10.479970 9.986638 4.273696 11.802241 11.359864 31 C 11.825962 11.204900 5.702285 13.133697 12.568272 32 H 2.737452 3.858674 4.307835 3.969377 4.826097 33 H 4.139935 4.491880 3.634444 5.471595 5.748379 34 H 2.894016 4.123022 4.798286 4.170192 5.117572 35 H 4.548181 3.841733 4.099189 5.566157 4.990057 36 H 3.347391 3.010522 5.347136 4.129278 3.849395 37 H 4.529994 4.637004 4.293838 5.492304 5.580700 38 H 4.022900 2.900949 4.937930 5.077831 4.221536 39 H 3.352807 1.084091 6.619132 3.867738 2.148195 40 H 2.152991 3.867088 8.657239 1.083438 3.411876 41 H 3.843459 2.165798 8.928856 3.401654 1.084157 42 H 3.699000 4.790557 7.108357 4.386517 5.355706 43 H 7.581657 8.340385 2.220547 8.923776 9.593313 44 H 5.793916 4.888650 7.957414 6.361926 5.527821 45 H 9.251729 9.550570 2.745419 10.621098 10.891406 46 H 7.374885 6.642123 2.670897 8.628728 7.998901 47 H 11.258444 11.186198 4.655649 12.625790 12.563772 48 H 9.796000 8.850899 4.630000 11.023512 10.176156 21 22 23 24 25 21 C 0.000000 22 C 6.881685 0.000000 23 C 5.063893 8.855130 0.000000 24 C 7.827714 2.538613 9.810386 0.000000 25 C 2.090978 7.666364 5.625065 7.949655 0.000000 26 C 8.862154 3.026430 11.109613 1.403721 9.056718 27 C 8.004719 3.777294 9.775182 1.403221 7.774231 28 C 9.902802 4.410066 12.215657 2.425849 9.884054 29 C 9.140446 4.959329 11.010231 2.426798 8.718576 30 C 10.033958 5.218973 12.176300 2.803654 9.734465 31 C 11.260996 6.623918 13.447260 4.232262 10.811833 32 H 4.944950 4.212110 4.844090 5.688427 6.036303 33 H 3.201046 3.827414 6.131426 4.663954 3.871444 34 H 2.646374 4.614743 5.108990 6.063802 4.137470 35 H 6.404051 4.873052 5.723972 4.902293 6.524060 36 H 6.146803 5.781252 4.315929 6.398175 6.581010 37 H 7.005436 4.632783 5.934597 5.352657 7.591862 38 H 3.674902 5.670171 5.124968 5.632309 3.138630 39 H 4.680354 7.285573 3.372924 7.432307 4.273592 40 H 5.044170 8.516002 2.162730 9.989026 6.328823 41 H 5.767576 9.439841 2.145519 9.848317 5.532928 42 H 1.081132 6.951392 5.157202 8.218578 3.150570 43 H 7.618592 1.080620 9.826314 2.948862 8.472695 44 H 3.136694 8.483903 6.216584 8.511222 1.081488 45 H 9.005067 2.729445 11.350943 2.165615 9.426147 46 H 7.411114 4.043261 8.873940 2.147452 7.076142 47 H 10.749081 5.069131 13.203892 3.408735 10.790194 48 H 9.474386 5.901182 11.165566 3.409949 8.828395 26 27 28 29 30 26 C 0.000000 27 C 2.414878 0.000000 28 C 1.384981 2.789046 0.000000 29 C 2.790294 1.385881 2.427800 0.000000 30 C 2.412632 2.411743 1.403273 1.402088 0.000000 31 C 3.718315 3.718383 2.452974 2.452758 1.428609 32 H 6.809095 6.142565 8.077330 7.521953 8.394461 33 H 5.731267 4.992063 6.837850 6.229179 7.057769 34 H 7.081869 6.536056 8.304764 7.843158 8.646729 35 H 6.245852 4.684172 7.185612 5.872173 7.030384 36 H 7.696817 6.362384 8.756122 7.604014 8.720701 37 H 6.521075 5.534574 7.616638 6.787281 7.737652 38 H 6.948075 5.303029 7.806747 6.379512 7.563609 39 H 8.816706 7.041625 9.705302 8.118361 9.399395 40 H 11.153892 10.253982 12.392655 11.585908 12.596289 41 H 11.226351 9.507130 12.162444 10.588088 11.876961 42 H 9.185185 8.555199 10.305971 9.746816 10.566992 43 H 2.918968 4.323892 4.255291 5.324238 5.300399 44 H 9.616679 8.186469 10.332037 9.009564 10.057393 45 H 1.084884 3.405044 2.130142 3.875082 3.388843 46 H 3.393766 1.084081 3.873062 2.146758 3.397686 47 H 2.146573 3.873773 1.084733 3.410557 2.159881 48 H 3.875159 2.148170 3.410799 1.084871 2.158808 31 32 33 34 35 31 C 0.000000 32 H 9.794719 0.000000 33 H 8.376044 3.253575 0.000000 34 H 10.008746 2.605920 1.778896 0.000000 35 H 8.271788 3.059695 4.265959 4.747794 0.000000 36 H 10.000039 2.495954 4.718211 4.527060 1.776004 37 H 9.046241 2.476015 4.855935 4.878180 1.774303 38 H 8.732086 4.034595 2.598071 3.460111 3.490635 39 H 10.548936 4.319292 4.529468 4.582090 3.541253 40 H 13.954481 4.493716 6.149499 4.651503 6.435573 41 H 13.022450 5.806096 6.601201 6.117071 5.551926 42 H 11.840136 4.907330 3.584539 2.546267 6.838192 43 H 6.634711 5.144323 4.667395 5.395913 5.929574 44 H 11.037897 6.967970 4.766023 5.189749 7.119421 45 H 4.581157 6.841869 5.910237 7.083834 6.718774 46 H 4.596592 5.576472 4.530843 6.047173 3.813394 47 H 2.676214 8.954593 7.712915 9.134047 8.209438 48 H 2.676206 8.050805 6.735440 8.378183 6.080826 36 37 38 39 40 36 H 0.000000 37 H 1.772120 0.000000 38 H 3.993329 4.821982 0.000000 39 H 3.172842 4.711424 2.413850 0.000000 40 H 4.930072 6.135314 6.056396 4.951085 0.000000 41 H 4.522230 6.289089 4.769675 2.498540 4.300566 42 H 6.409989 7.180863 4.505603 5.348246 4.682017 43 H 6.815967 5.592988 6.664950 8.346274 9.355594 44 H 7.266409 8.338295 3.663455 4.659090 7.147905 45 H 8.013481 6.746745 7.459460 9.316928 11.187605 46 H 5.524308 4.908333 4.416622 6.031653 9.503503 47 H 9.745197 8.537228 8.828178 10.759470 13.292049 48 H 7.844639 7.190474 6.481345 8.098369 11.931207 41 42 43 44 45 41 H 0.000000 42 H 6.227747 0.000000 43 H 10.485020 7.615902 0.000000 44 H 5.801516 4.167722 9.292322 0.000000 45 H 11.661691 9.205833 2.254089 10.068409 0.000000 46 H 8.492961 8.024158 4.796839 7.463987 4.298385 47 H 13.211154 11.105050 4.702536 11.244707 2.451944 48 H 10.535172 10.168886 6.346449 9.002160 4.959924 46 47 48 46 H 0.000000 47 H 4.957794 0.000000 48 H 2.478940 4.306751 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743681 0.0623593 0.0594914 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8213722826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000014 0.000057 0.000057 Rot= 1.000000 0.000053 0.000008 -0.000003 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41359107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3410 1519. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2074. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2614 2125. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943185 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004781 -0.000018270 0.000015391 2 9 0.000001395 -0.000002427 0.000013599 3 9 0.000004340 0.000002510 0.000002976 4 8 0.000005053 -0.000013234 0.000014649 5 7 0.000013823 -0.000003524 0.000012845 6 7 -0.000033319 -0.000013253 -0.000009488 7 7 -0.000003352 -0.000009755 -0.000002952 8 7 0.000009610 0.000007751 0.000004588 9 7 0.000001566 -0.000009937 -0.000005067 10 6 0.000009893 -0.000050786 -0.000005229 11 6 -0.000048899 0.000055091 0.000018808 12 6 -0.000011683 0.000027464 0.000002853 13 6 -0.000010773 0.000011002 0.000008715 14 6 -0.000000095 -0.000043341 -0.000036962 15 6 0.000043357 0.000025359 -0.000019776 16 6 0.000001870 0.000003776 -0.000016444 17 6 0.000001733 0.000006431 -0.000014276 18 6 0.000005727 -0.000007969 0.000001359 19 6 -0.000003864 -0.000001333 -0.000002108 20 6 0.000000051 0.000005259 0.000004713 21 6 -0.000008003 -0.000012331 -0.000006561 22 6 0.000001288 0.000008378 0.000009806 23 6 -0.000002976 -0.000001351 0.000001281 24 6 0.000001410 0.000004275 -0.000006746 25 6 -0.000002285 0.000002603 0.000004536 26 6 0.000000756 -0.000007453 0.000003069 27 6 0.000000408 0.000012675 0.000001842 28 6 0.000007842 0.000002154 -0.000002439 29 6 -0.000007586 -0.000006007 0.000000472 30 6 -0.000000170 -0.000011437 0.000000667 31 6 -0.000002165 0.000018534 0.000010356 32 1 0.000014304 -0.000006530 -0.000011958 33 1 0.000008436 0.000007926 0.000005280 34 1 -0.000003316 -0.000007959 0.000000674 35 1 -0.000003887 0.000004522 0.000007530 36 1 0.000004100 -0.000001500 -0.000004022 37 1 -0.000000770 0.000013504 0.000004550 38 1 0.000005066 0.000010235 0.000000145 39 1 0.000001676 -0.000001139 0.000000990 40 1 0.000000009 0.000001432 0.000001043 41 1 0.000001534 0.000002916 0.000000719 42 1 0.000000809 0.000000361 0.000002105 43 1 -0.000001336 0.000006615 -0.000008917 44 1 0.000000676 0.000000566 0.000003460 45 1 -0.000000147 -0.000008384 -0.000003786 46 1 0.000000184 -0.000002156 -0.000001747 47 1 0.000000513 -0.000002903 -0.000001157 48 1 0.000001981 0.000001640 0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055091 RMS 0.000012593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036933 RMS 0.000007234 Search for a local minimum. Step number 12 out of a maximum of 288 All quantities 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 DE= -1.57D-07 DEPred=-1.13D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 5.30D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00123 0.00223 0.00362 0.00493 0.00727 Eigenvalues --- 0.00903 0.01048 0.01424 0.01497 0.01669 Eigenvalues --- 0.01768 0.01789 0.01904 0.01987 0.02038 Eigenvalues --- 0.02058 0.02118 0.02122 0.02163 0.02165 Eigenvalues --- 0.02168 0.02175 0.02183 0.02200 0.02203 Eigenvalues --- 0.02222 0.02232 0.02262 0.02265 0.02271 Eigenvalues --- 0.02324 0.02475 0.02505 0.02538 0.02897 Eigenvalues --- 0.03209 0.04107 0.04706 0.04929 0.05065 Eigenvalues --- 0.05366 0.05573 0.05672 0.05723 0.06064 Eigenvalues --- 0.07317 0.07660 0.08618 0.09329 0.12869 Eigenvalues --- 0.15240 0.15978 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16010 0.16013 0.16108 0.16481 0.17135 Eigenvalues --- 0.18012 0.20478 0.21076 0.22063 0.22468 Eigenvalues --- 0.22963 0.23128 0.23237 0.23510 0.23920 Eigenvalues --- 0.23995 0.24311 0.24539 0.24745 0.24999 Eigenvalues --- 0.25014 0.25140 0.25241 0.25341 0.25814 Eigenvalues --- 0.26228 0.27719 0.28895 0.29475 0.30404 Eigenvalues --- 0.30979 0.32248 0.32607 0.33752 0.34463 Eigenvalues --- 0.34500 0.34573 0.34754 0.35045 0.35338 Eigenvalues --- 0.35413 0.35429 0.35453 0.35497 0.35519 Eigenvalues --- 0.35566 0.35587 0.35772 0.35815 0.35865 Eigenvalues --- 0.36250 0.39857 0.41195 0.41428 0.42240 Eigenvalues --- 0.42810 0.43737 0.45101 0.45214 0.45318 Eigenvalues --- 0.46533 0.46604 0.47222 0.47376 0.47551 Eigenvalues --- 0.47995 0.48060 0.48130 0.48890 0.51692 Eigenvalues --- 0.52846 0.54734 0.55006 0.56992 0.58144 Eigenvalues --- 0.60829 0.64790 1.25594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.97517802D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.26839 -0.57454 -0.11785 -0.04048 RFO-DIIS coefs: -0.01806 0.00097 0.01654 0.00181 0.00000 Iteration 1 RMS(Cart)= 0.00378811 RMS(Int)= 0.00000682 Iteration 2 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30686 0.00002 -0.00035 0.00014 -0.00021 3.30665 R2 3.23535 0.00000 0.00000 0.00001 0.00001 3.23535 R3 2.55516 0.00001 -0.00005 0.00003 -0.00002 2.55513 R4 2.53421 -0.00001 0.00001 -0.00001 -0.00000 2.53420 R5 2.65702 -0.00001 0.00002 -0.00001 0.00001 2.65703 R6 1.84691 0.00001 -0.00004 0.00003 -0.00001 1.84690 R7 2.55395 -0.00000 -0.00000 -0.00000 -0.00000 2.55395 R8 2.73963 -0.00002 0.00007 -0.00005 0.00002 2.73965 R9 2.53598 -0.00000 0.00000 0.00000 0.00001 2.53598 R10 2.45474 -0.00002 0.00013 -0.00004 0.00009 2.45483 R11 2.60312 0.00001 -0.00014 0.00005 -0.00009 2.60303 R12 2.50150 0.00000 0.00001 -0.00000 0.00001 2.50151 R13 2.50286 0.00000 0.00001 -0.00000 0.00001 2.50287 R14 2.55788 -0.00000 0.00001 -0.00001 0.00000 2.55788 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95237 -0.00004 0.00020 -0.00005 0.00015 2.95253 R17 2.92368 0.00002 -0.00027 0.00014 -0.00013 2.92355 R18 2.90085 -0.00000 0.00003 -0.00009 -0.00006 2.90079 R19 2.89325 0.00004 -0.00006 0.00007 0.00002 2.89327 R20 2.84555 0.00001 -0.00015 0.00008 -0.00007 2.84547 R21 2.06786 -0.00001 0.00005 -0.00005 0.00000 2.06786 R22 2.06540 0.00001 -0.00006 0.00006 -0.00000 2.06540 R23 2.05935 0.00000 -0.00002 0.00002 0.00000 2.05935 R24 2.63799 -0.00000 0.00001 -0.00001 0.00000 2.63799 R25 2.64008 0.00001 -0.00005 0.00002 -0.00003 2.64005 R26 2.06173 -0.00001 0.00002 -0.00003 -0.00001 2.06172 R27 2.06544 -0.00000 0.00006 -0.00003 0.00003 2.06547 R28 2.06570 -0.00001 0.00003 -0.00003 -0.00001 2.06569 R29 2.61791 -0.00000 -0.00004 0.00001 -0.00003 2.61788 R30 2.63013 -0.00000 0.00003 -0.00001 0.00002 2.63014 R31 2.04863 -0.00000 0.00001 -0.00000 0.00001 2.04864 R32 2.59603 0.00000 0.00004 -0.00001 0.00003 2.59606 R33 2.77835 0.00000 0.00001 0.00000 0.00002 2.77836 R34 2.62130 -0.00000 0.00004 -0.00002 0.00002 2.62132 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61970 0.00000 -0.00002 0.00001 -0.00000 2.61969 R37 2.04876 -0.00000 -0.00001 -0.00000 -0.00001 2.04875 R38 2.04304 -0.00000 0.00001 -0.00000 0.00000 2.04305 R39 2.04208 -0.00001 0.00003 -0.00003 -0.00000 2.04207 R40 2.65265 0.00000 -0.00006 0.00003 -0.00003 2.65262 R41 2.65170 -0.00000 0.00002 -0.00002 0.00000 2.65171 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61723 0.00000 0.00001 0.00000 0.00001 2.61725 R44 2.05013 -0.00000 0.00003 -0.00001 0.00002 2.05015 R45 2.61893 -0.00000 0.00001 -0.00001 -0.00000 2.61893 R46 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R47 2.65180 -0.00000 -0.00001 -0.00000 -0.00001 2.65179 R48 2.04985 -0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64956 0.00000 0.00002 0.00000 0.00002 2.64958 R50 2.05011 -0.00000 0.00000 -0.00000 0.00000 2.05011 R51 2.69968 0.00000 0.00000 0.00000 0.00000 2.69968 A1 1.56325 -0.00001 0.00011 -0.00006 0.00005 1.56331 A2 1.86950 0.00001 -0.00038 0.00021 -0.00017 1.86933 A3 2.09796 -0.00001 0.00004 -0.00004 -0.00001 2.09795 A4 1.91040 0.00000 -0.00002 0.00001 -0.00001 1.91038 A5 2.27433 0.00001 -0.00003 0.00003 -0.00000 2.27433 A6 1.95699 -0.00001 -0.00003 -0.00003 -0.00006 1.95693 A7 1.79345 0.00000 0.00002 -0.00000 0.00001 1.79346 A8 1.79177 0.00000 -0.00002 0.00001 -0.00001 1.79175 A9 1.87422 -0.00002 0.00021 -0.00024 -0.00003 1.87419 A10 1.90442 0.00000 -0.00016 -0.00000 -0.00016 1.90427 A11 1.93150 0.00001 0.00004 0.00002 0.00006 1.93156 A12 1.91933 0.00000 -0.00017 0.00013 -0.00004 1.91929 A13 1.90813 0.00002 -0.00031 0.00025 -0.00006 1.90807 A14 1.92558 -0.00001 0.00037 -0.00016 0.00022 1.92580 A15 1.94211 0.00002 -0.00017 0.00013 -0.00004 1.94207 A16 1.97234 -0.00002 0.00038 -0.00040 -0.00003 1.97231 A17 1.85431 0.00001 -0.00030 0.00025 -0.00005 1.85426 A18 1.92031 -0.00000 -0.00011 0.00008 -0.00003 1.92028 A19 1.89933 -0.00001 0.00021 -0.00010 0.00011 1.89944 A20 1.87167 0.00001 -0.00002 0.00005 0.00004 1.87170 A21 1.94649 -0.00000 0.00016 -0.00009 0.00007 1.94656 A22 1.89210 -0.00000 0.00004 -0.00008 -0.00004 1.89206 A23 1.87685 0.00000 -0.00004 0.00002 -0.00002 1.87683 A24 1.89623 0.00001 -0.00041 0.00019 -0.00022 1.89601 A25 1.94574 -0.00001 0.00015 -0.00000 0.00015 1.94589 A26 1.90542 0.00000 0.00010 -0.00004 0.00006 1.90548 A27 2.14799 -0.00000 -0.00003 -0.00003 -0.00006 2.14793 A28 2.10612 -0.00000 0.00006 -0.00002 0.00004 2.10616 A29 2.02906 0.00000 -0.00003 0.00005 0.00001 2.02908 A30 1.92614 -0.00001 -0.00002 -0.00005 -0.00007 1.92607 A31 1.93083 0.00001 0.00006 0.00010 0.00015 1.93098 A32 1.92006 -0.00001 0.00036 -0.00021 0.00015 1.92021 A33 1.89921 0.00000 -0.00023 0.00010 -0.00013 1.89908 A34 1.89636 0.00001 -0.00000 -0.00002 -0.00002 1.89634 A35 1.89045 0.00000 -0.00017 0.00008 -0.00009 1.89037 A36 1.98154 0.00001 -0.00001 0.00004 0.00003 1.98157 A37 2.10873 -0.00000 -0.00004 0.00012 0.00008 2.10880 A38 2.19254 -0.00001 0.00006 -0.00016 -0.00010 2.19244 A39 2.08305 0.00000 -0.00009 0.00003 -0.00006 2.08300 A40 2.04182 -0.00000 0.00009 -0.00002 0.00007 2.04189 A41 2.15831 0.00000 -0.00001 -0.00001 -0.00002 2.15830 A42 2.13453 -0.00001 0.00007 -0.00006 0.00001 2.13454 A43 2.05670 0.00000 0.00003 0.00001 0.00003 2.05674 A44 2.09192 0.00001 -0.00010 0.00005 -0.00004 2.09188 A45 1.99998 0.00000 0.00006 0.00001 0.00007 2.00005 A46 2.07753 0.00002 -0.00004 0.00010 0.00005 2.07758 A47 2.20567 -0.00002 -0.00002 -0.00010 -0.00012 2.20555 A48 2.04871 -0.00000 0.00004 -0.00002 0.00001 2.04872 A49 2.11041 -0.00000 -0.00002 0.00001 -0.00001 2.11040 A50 2.12407 0.00000 -0.00002 0.00001 -0.00001 2.12406 A51 2.06649 0.00000 -0.00005 0.00002 -0.00002 2.06647 A52 2.12110 -0.00000 -0.00001 -0.00001 -0.00003 2.12107 A53 2.09559 0.00000 0.00006 -0.00001 0.00005 2.09564 A54 1.92710 -0.00000 0.00003 -0.00002 0.00001 1.92711 A55 2.14415 0.00000 0.00001 0.00001 0.00002 2.14417 A56 2.21191 0.00000 -0.00004 0.00001 -0.00003 2.21188 A57 1.92298 0.00000 -0.00013 0.00004 -0.00009 1.92290 A58 2.10551 0.00001 0.00003 0.00003 0.00006 2.10557 A59 2.25469 -0.00001 0.00010 -0.00008 0.00003 2.25472 A60 2.06901 -0.00000 -0.00002 -0.00001 -0.00003 2.06898 A61 2.08493 0.00000 0.00003 -0.00001 0.00003 2.08496 A62 2.12925 0.00000 -0.00002 0.00002 0.00000 2.12925 A63 2.12537 -0.00001 -0.00009 -0.00003 -0.00013 2.12524 A64 2.08601 0.00001 0.00003 0.00004 0.00007 2.08608 A65 2.07181 0.00000 0.00006 -0.00000 0.00006 2.07186 A66 2.00204 -0.00000 0.00000 -0.00000 -0.00000 2.00204 A67 2.12300 0.00000 0.00002 -0.00001 0.00001 2.12301 A68 2.15814 0.00000 -0.00002 0.00001 -0.00001 2.15813 A69 2.10991 0.00000 -0.00003 0.00001 -0.00002 2.10990 A70 2.10184 -0.00000 -0.00011 0.00001 -0.00010 2.10174 A71 2.07142 0.00000 0.00014 -0.00002 0.00011 2.07153 A72 2.11079 -0.00000 -0.00004 -0.00001 -0.00005 2.11074 A73 2.07405 0.00000 0.00003 0.00001 0.00005 2.07410 A74 2.09834 0.00000 0.00001 -0.00001 0.00000 2.09835 A75 2.09141 -0.00000 -0.00000 -0.00002 -0.00002 2.09139 A76 2.09848 0.00000 0.00003 0.00000 0.00003 2.09851 A77 2.09329 0.00000 -0.00002 0.00002 -0.00001 2.09328 A78 2.09050 0.00000 -0.00001 0.00001 0.00000 2.09050 A79 2.09960 0.00000 -0.00003 0.00002 -0.00001 2.09958 A80 2.09309 -0.00000 0.00004 -0.00003 0.00001 2.09310 A81 2.09195 0.00000 0.00002 0.00001 0.00003 2.09198 A82 2.09504 -0.00000 -0.00002 -0.00001 -0.00002 2.09502 A83 2.09619 -0.00000 -0.00000 -0.00000 -0.00001 2.09618 A84 3.14173 0.00000 -0.00019 0.00014 -0.00005 3.14169 A85 3.14104 0.00002 -0.00073 0.00171 0.00098 3.14202 D1 0.00692 0.00000 -0.00037 0.00034 -0.00003 0.00689 D2 3.12061 0.00000 -0.00019 0.00024 0.00005 3.12066 D3 -0.00390 -0.00000 0.00005 -0.00024 -0.00018 -0.00408 D4 3.13567 -0.00000 -0.00064 -0.00014 -0.00078 3.13490 D5 -2.80360 0.00001 -0.00038 0.00008 -0.00029 -2.80389 D6 -0.72386 0.00001 -0.00054 0.00010 -0.00044 -0.72430 D7 1.39811 -0.00001 -0.00015 -0.00008 -0.00023 1.39788 D8 3.11036 0.00000 -0.00090 0.00037 -0.00054 3.10983 D9 -0.00068 0.00001 -0.00027 0.00043 0.00017 -0.00051 D10 -0.98618 -0.00000 0.00019 0.00005 0.00024 -0.98594 D11 1.10074 0.00000 -0.00019 0.00018 -0.00001 1.10073 D12 -3.12444 0.00000 -0.00007 0.00010 0.00003 -3.12441 D13 2.11764 -0.00000 -0.00060 -0.00003 -0.00063 2.11701 D14 -2.07863 0.00000 -0.00098 0.00009 -0.00088 -2.07951 D15 -0.02062 0.00000 -0.00086 0.00002 -0.00084 -0.02146 D16 -0.00442 -0.00001 0.00034 -0.00058 -0.00024 -0.00465 D17 -3.13895 -0.00000 0.00017 -0.00011 0.00006 -3.13890 D18 -3.11139 -0.00001 0.00106 -0.00050 0.00056 -3.11083 D19 0.03726 0.00000 0.00089 -0.00003 0.00086 0.03812 D20 -0.00786 -0.00000 0.00058 -0.00035 0.00024 -0.00762 D21 -3.11997 -0.00000 0.00039 -0.00025 0.00015 -3.11983 D22 0.00484 -0.00000 -0.00055 0.00016 -0.00039 0.00445 D23 -3.13438 0.00000 -0.00006 0.00017 0.00011 -3.13427 D24 0.00563 -0.00000 0.00011 -0.00016 -0.00005 0.00558 D25 -3.14077 -0.00000 0.00004 -0.00016 -0.00012 -3.14088 D26 0.00728 0.00001 -0.00025 0.00045 0.00019 0.00748 D27 3.14148 -0.00000 -0.00007 -0.00005 -0.00012 3.14137 D28 -0.00819 -0.00000 0.00008 -0.00017 -0.00009 -0.00828 D29 3.13831 -0.00000 0.00016 -0.00018 -0.00002 3.13830 D30 -0.92434 -0.00000 -0.00025 -0.00010 -0.00035 -0.92469 D31 1.24637 -0.00001 -0.00023 -0.00020 -0.00043 1.24594 D32 -2.98908 -0.00001 -0.00023 -0.00020 -0.00043 -2.98951 D33 -2.99450 0.00000 -0.00009 -0.00003 -0.00011 -2.99461 D34 -0.82379 -0.00001 -0.00007 -0.00013 -0.00020 -0.82399 D35 1.22395 -0.00000 -0.00007 -0.00013 -0.00020 1.22375 D36 1.17205 0.00000 -0.00025 -0.00008 -0.00032 1.17173 D37 -2.94043 -0.00000 -0.00024 -0.00017 -0.00041 -2.94084 D38 -0.89269 0.00000 -0.00023 -0.00018 -0.00041 -0.89310 D39 1.15915 0.00000 0.00018 0.00007 0.00025 1.15940 D40 -0.92532 0.00001 0.00030 0.00010 0.00040 -0.92492 D41 -3.02583 0.00001 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0.00027 1.01686 D60 -3.12173 0.00001 0.00045 -0.00030 0.00015 -3.12159 D61 1.05860 0.00000 0.00072 -0.00046 0.00026 1.05886 D62 -1.02938 0.00000 0.00066 -0.00049 0.00017 -1.02921 D63 1.92757 0.00000 -0.00035 0.00008 -0.00027 1.92730 D64 -1.24550 0.00000 -0.00015 -0.00003 -0.00018 -1.24567 D65 -2.17305 0.00001 -0.00037 0.00001 -0.00036 -2.17341 D66 0.93707 0.00001 -0.00017 -0.00010 -0.00027 0.93680 D67 -0.10994 -0.00000 -0.00019 -0.00003 -0.00022 -0.11016 D68 3.00018 -0.00000 0.00001 -0.00014 -0.00013 3.00006 D69 -0.00222 0.00000 0.00000 0.00004 0.00004 -0.00219 D70 3.14110 -0.00000 0.00013 -0.00004 0.00009 3.14119 D71 3.13491 0.00000 -0.00001 0.00001 0.00000 3.13492 D72 -0.00494 -0.00000 0.00012 -0.00007 0.00005 -0.00489 D73 3.14150 0.00000 -0.00012 0.00007 -0.00005 3.14145 D74 0.00829 0.00000 -0.00021 0.00012 -0.00009 0.00821 D75 0.00425 0.00000 -0.00011 0.00010 -0.00002 0.00423 D76 -3.12896 0.00000 -0.00020 0.00014 -0.00005 -3.12901 D77 -3.13784 -0.00000 0.00003 -0.00004 -0.00002 -3.13786 D78 0.00365 -0.00000 0.00002 -0.00001 0.00001 0.00366 D79 0.00205 -0.00000 -0.00009 0.00003 -0.00006 0.00199 D80 -3.13964 0.00000 -0.00010 0.00006 -0.00004 -3.13968 D81 -0.00079 -0.00000 0.00009 -0.00009 -0.00001 -0.00080 D82 -3.14093 0.00000 0.00002 -0.00002 -0.00000 -3.14093 D83 3.13225 -0.00000 0.00017 -0.00014 0.00003 3.13229 D84 -0.00789 -0.00000 0.00011 -0.00007 0.00004 -0.00785 D85 0.00045 0.00000 0.00026 0.00010 0.00036 0.00081 D86 -3.13890 0.00000 0.00103 -0.00001 0.00102 -3.13788 D87 3.13947 0.00000 -0.00027 0.00009 -0.00018 3.13929 D88 0.00013 0.00000 0.00050 -0.00003 0.00048 0.00060 D89 -3.07586 0.00001 0.00619 0.00042 0.00661 -3.06925 D90 0.06663 0.00001 0.00624 0.00039 0.00664 0.07327 D91 0.06841 0.00001 0.00674 0.00044 0.00717 0.07558 D92 -3.07229 0.00001 0.00679 0.00041 0.00720 -3.06509 D93 -3.14144 0.00000 -0.00005 0.00003 -0.00002 -3.14146 D94 0.00178 -0.00000 0.00006 -0.00002 0.00004 0.00182 D95 0.00025 -0.00000 -0.00005 -0.00001 -0.00005 0.00020 D96 -3.13972 -0.00000 0.00007 -0.00006 0.00001 -3.13971 D97 3.14085 0.00000 0.00006 0.00000 0.00006 3.14091 D98 -0.00238 0.00000 -0.00006 0.00005 -0.00001 -0.00238 D99 -0.00217 -0.00000 0.00012 -0.00007 0.00005 -0.00212 D100 3.13779 -0.00000 0.00000 -0.00002 -0.00001 3.13778 D101 -3.13795 0.00000 0.00032 0.00006 0.00038 -3.13757 D102 0.00826 0.00000 0.00067 0.00015 0.00082 0.00908 D103 0.00276 0.00000 0.00026 0.00009 0.00035 0.00311 D104 -3.13422 0.00000 0.00061 0.00018 0.00079 -3.13343 D105 3.13850 -0.00000 -0.00023 -0.00006 -0.00029 3.13821 D106 -0.00110 -0.00000 -0.00017 -0.00009 -0.00027 -0.00136 D107 -0.00222 -0.00000 -0.00017 -0.00009 -0.00026 -0.00248 D108 3.14136 -0.00000 -0.00012 -0.00012 -0.00024 3.14113 D109 -0.00147 -0.00000 -0.00020 0.00001 -0.00018 -0.00165 D110 -3.14081 0.00000 -0.00001 0.00003 0.00002 -3.14079 D111 3.13559 -0.00000 -0.00054 -0.00008 -0.00062 3.13497 D112 -0.00375 -0.00000 -0.00036 -0.00007 -0.00042 -0.00418 D113 0.00041 -0.00000 0.00002 -0.00001 0.00001 0.00041 D114 -3.14019 0.00000 0.00008 0.00004 0.00012 -3.14007 D115 3.13998 0.00000 -0.00004 0.00002 -0.00001 3.13996 D116 -0.00062 0.00000 0.00002 0.00008 0.00010 -0.00052 D117 -0.00040 -0.00000 0.00004 -0.00012 -0.00008 -0.00048 D118 -3.14125 -0.00000 0.00018 -0.00014 0.00003 -3.14122 D119 3.13895 -0.00000 -0.00015 -0.00013 -0.00027 3.13867 D120 -0.00190 -0.00000 -0.00001 -0.00016 -0.00016 -0.00206 D121 0.00093 0.00000 0.00005 0.00011 0.00016 0.00109 D122 -3.14141 0.00000 -0.00009 0.00014 0.00005 -3.14136 D123 3.14153 0.00000 -0.00001 0.00006 0.00005 3.14158 D124 -0.00080 0.00000 -0.00015 0.00009 -0.00006 -0.00087 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.024271 0.000006 NO RMS Displacement 0.003788 0.000004 NO Predicted change in Energy=-2.297900D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763373 -1.595841 2.559015 2 9 0 -3.572063 -1.271737 1.666665 3 9 0 -6.950083 -1.308138 -1.570631 4 8 0 -0.926685 0.490095 -1.189571 5 7 0 -2.337577 2.045401 0.857264 6 7 0 1.552533 -0.730528 0.280177 7 7 0 -2.057699 2.825978 -0.209924 8 7 0 -3.815613 3.659516 0.929075 9 7 0 8.537807 1.809186 -1.369018 10 6 0 -1.598870 -0.112593 -0.111661 11 6 0 -0.841772 -1.436090 0.229340 12 6 0 -1.565520 0.843424 1.104218 13 6 0 -3.049179 -0.440760 -0.492763 14 6 0 -0.675471 -2.316566 -1.012122 15 6 0 0.497153 -1.198275 0.875899 16 6 0 -3.964200 -0.998592 0.401817 17 6 0 -3.520294 -0.192579 -1.784360 18 6 0 2.634691 -0.650814 1.128696 19 6 0 -5.275517 -1.299162 0.071332 20 6 0 -4.828063 -0.476995 -2.166444 21 6 0 -3.387377 2.554448 1.520373 22 6 0 2.388825 -1.079028 2.410662 23 6 0 -5.685179 -1.026446 -1.225575 24 6 0 3.909569 -0.131391 0.612448 25 6 0 -2.974258 3.777265 -0.124686 26 6 0 5.070422 -0.104891 1.401187 27 6 0 3.976825 0.353943 -0.702452 28 6 0 6.260811 0.392898 0.897829 29 6 0 5.162309 0.853829 -1.217627 30 6 0 6.313983 0.876891 -0.418255 31 6 0 7.539639 1.390925 -0.942152 32 1 0 -1.463922 -1.965744 0.957217 33 1 0 -0.528438 1.132111 1.293126 34 1 0 -1.973200 0.368883 1.996510 35 1 0 -0.041045 -1.819663 -1.747587 36 1 0 -1.646235 -2.526329 -1.468477 37 1 0 -0.212618 -3.267857 -0.736957 38 1 0 -1.188418 1.431662 -1.201297 39 1 0 -2.827566 0.229411 -2.503606 40 1 0 -5.949023 -1.730260 0.802348 41 1 0 -5.180335 -0.279805 -3.172630 42 1 0 -3.793129 2.100212 2.413617 43 1 0 3.058074 -1.116158 3.258284 44 1 0 -3.027628 4.580040 -0.847404 45 1 0 5.051721 -0.480093 2.418964 46 1 0 3.081636 0.334051 -1.313579 47 1 0 7.151742 0.407660 1.516434 48 1 0 5.202235 1.227752 -2.235239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438168 0.000000 3 F 8.754093 4.678935 0.000000 4 O 4.610783 4.273191 6.297632 0.000000 5 N 5.076464 3.630770 6.198073 2.932427 0.000000 6 N 2.562156 5.336360 8.720872 3.129953 4.813706 7 N 5.931100 4.754593 6.548118 2.774031 1.351490 8 N 7.158394 4.992056 6.383652 4.783283 2.189776 9 N 9.352298 12.859098 15.799781 9.557657 11.103427 10 C 3.861700 2.898198 5.673922 1.406042 2.478193 11 C 2.833618 3.089887 6.369281 2.393889 3.840898 12 C 3.672899 2.969254 6.385731 2.407160 1.449761 13 C 5.018278 2.372143 4.138985 2.420127 2.917182 14 C 3.916980 4.081398 6.379625 2.823463 5.028315 15 C 1.749802 4.145989 7.839573 3.023917 4.307839 16 C 5.230694 1.352117 3.591916 3.738342 3.481269 17 C 6.259701 3.616191 3.612977 2.747112 3.658628 18 C 2.537857 6.260890 9.979295 4.399936 5.662746 19 C 6.537949 2.334009 2.345271 4.868640 4.520540 20 C 7.405804 4.111190 2.355580 4.136459 4.659165 21 C 5.960906 3.833432 6.096454 4.202422 1.341985 22 C 1.712074 6.010229 10.154722 5.139692 5.874859 23 C 7.498743 3.590332 1.341043 4.994443 4.998090 24 C 3.978980 7.641111 11.139237 5.198353 6.620059 25 C 7.074065 5.390615 6.615078 4.016468 2.090201 26 C 4.702570 8.724938 12.440741 6.559827 7.732920 27 C 4.976455 8.077207 11.086639 4.929527 6.720522 28 C 6.077536 10.002376 13.546753 7.485104 8.755836 29 C 6.294009 9.440680 12.308889 6.099913 7.872313 30 C 6.766669 10.329443 13.492137 7.291900 8.822802 31 C 8.191258 11.720307 14.752354 8.517708 10.061094 32 H 2.768289 2.330068 6.076218 3.305824 4.106404 33 H 3.273067 3.896366 7.442677 2.595105 2.072935 34 H 3.415462 2.314476 6.348721 3.355741 2.059457 35 H 4.386798 4.942209 6.930208 2.535887 5.195963 36 H 4.784633 3.887407 5.442906 3.113576 5.175688 37 H 3.822516 4.587784 7.066042 3.851877 5.940346 38 H 5.207227 4.606011 6.390594 0.977338 2.436168 39 H 6.469661 4.494317 4.497738 2.325509 3.851410 40 H 6.939756 2.570453 2.609854 5.841370 5.225054 41 H 8.361302 5.195118 2.599206 4.755924 5.452331 42 H 5.868871 3.460758 6.120248 4.877698 2.131635 43 H 2.446370 6.820276 11.113887 6.183993 6.698761 44 H 8.007301 6.392202 7.111916 4.610714 3.131526 45 H 4.433333 8.692658 12.674614 7.050116 7.963589 46 H 4.908747 7.465394 10.168492 4.013273 6.083514 47 H 6.775858 10.855548 14.537379 8.519991 9.652143 48 H 7.117657 9.922732 12.431865 6.261088 8.190292 6 7 8 9 10 6 N 0.000000 7 N 5.091435 0.000000 8 N 6.964952 2.254411 0.000000 9 N 7.613412 10.707106 12.700864 0.000000 10 C 3.235232 2.975799 4.497320 10.393575 0.000000 11 C 2.496617 4.453836 5.941259 10.053012 1.562410 12 C 3.588680 2.428936 3.608874 10.446378 1.547076 13 C 4.675164 3.425581 4.406961 11.835891 1.535033 14 C 3.024823 5.385149 7.024407 10.101173 2.553623 15 C 1.299038 4.888854 6.496223 8.873364 2.558769 16 C 5.524582 4.316980 4.690209 12.935210 2.577487 17 C 5.503206 3.705364 4.721079 12.230183 2.548762 18 C 1.377463 5.991537 7.760491 6.865636 4.444233 19 C 6.854869 5.239297 5.239802 14.231808 3.867708 20 C 6.838292 4.734186 5.264790 13.583409 3.844816 21 C 6.060682 2.199023 1.324461 12.292844 3.602138 22 C 2.315125 6.472103 7.946317 7.774171 4.816412 23 C 7.398604 5.388073 5.485985 14.503611 4.332880 24 C 2.454585 6.710485 8.611020 5.395613 5.555861 25 C 6.401246 1.323742 1.353571 11.745183 4.125876 26 C 3.744813 7.873740 9.662053 4.833269 6.838730 27 C 2.831754 6.539803 8.620371 4.833694 5.626284 28 C 4.879698 8.737539 10.592737 3.511293 7.940351 29 C 4.217118 7.552043 9.647969 3.511355 6.918864 30 C 5.073756 8.598104 10.590893 2.592011 7.980371 31 C 6.468391 9.731619 11.729865 1.163399 9.298528 32 H 3.329136 4.967433 6.097114 10.940569 2.143568 33 H 2.970847 2.732579 4.162431 9.473238 2.160680 34 H 4.072505 3.303454 3.919461 11.130252 2.194614 35 H 2.799559 5.292757 7.171701 9.322475 2.831459 36 H 4.063842 5.513660 6.979910 11.068934 2.769353 37 H 3.253976 6.388812 7.984093 10.136361 3.502625 38 H 3.792446 1.919006 4.050182 9.734994 1.934037 39 H 5.277897 3.549060 4.952288 11.530597 2.710730 40 H 7.585874 6.076711 5.798034 15.070195 4.730338 41 H 7.580009 5.307954 5.848478 13.993010 4.714274 42 H 6.414106 3.228223 2.153092 12.901357 4.011023 43 H 3.359239 7.330760 8.687914 7.745776 5.835307 44 H 7.102918 2.103301 2.150386 11.904159 4.960188 45 H 4.108704 8.269523 9.898775 5.634040 7.125271 46 H 2.451844 5.817260 7.978738 5.652336 4.852961 47 H 5.845934 9.676899 11.454363 3.494465 8.915973 48 H 4.845875 7.704730 9.861437 3.494917 7.249906 11 12 13 14 15 11 C 0.000000 12 C 2.546646 0.000000 13 C 2.526809 2.529965 0.000000 14 C 1.531053 3.905972 3.069670 0.000000 15 C 1.505760 2.911234 3.876021 2.488021 0.000000 16 C 3.157644 3.104845 1.395963 3.814711 4.490914 17 C 3.574324 3.638452 1.397056 3.633276 4.922224 18 C 3.675771 4.458152 5.914358 4.279603 2.220965 19 C 4.438673 4.406995 2.451864 4.834192 5.829342 20 C 4.748702 4.804678 2.442734 4.686204 6.175276 21 C 4.906247 2.533762 3.624688 6.123295 5.439471 22 C 3.914385 4.586879 6.197512 4.757820 2.438880 23 C 5.073774 5.088806 2.797952 5.177562 6.531995 24 C 4.942089 5.582893 7.052757 5.332617 3.585000 25 C 5.643748 3.478817 4.234717 6.573183 6.148810 26 C 6.172466 6.709934 8.344326 6.612930 4.731405 27 C 5.224111 5.849892 7.073914 5.373209 4.124159 28 C 7.364696 7.842003 9.450113 7.687724 5.979302 29 C 6.586838 7.117216 8.344455 6.646301 5.509779 30 C 7.548118 8.025310 9.455716 7.707354 6.310044 31 C 8.922580 9.348331 10.755467 9.013235 7.720483 32 H 1.094263 2.814846 2.634589 2.150123 2.107472 33 H 2.797404 1.092962 3.466620 4.150802 2.580041 34 H 2.767841 1.089760 2.830147 4.236461 3.132794 35 H 2.167149 4.189134 3.539044 1.091017 2.749265 36 H 2.172181 4.240344 2.696270 1.092998 3.442956 37 H 2.164472 4.703499 4.012255 1.093117 2.718135 38 H 3.223490 2.409072 2.733206 3.787891 3.751328 39 H 3.766466 3.871197 2.131134 3.652128 4.951071 40 H 5.147708 5.092159 3.427714 5.607710 6.468509 41 H 5.633252 5.711389 3.427742 5.395368 7.033353 42 H 5.097745 2.873375 3.931544 6.400266 5.625932 43 H 4.948298 5.464209 7.198962 5.797991 3.498687 44 H 6.490852 4.461937 5.033355 7.288549 6.984467 45 H 6.359374 6.875182 8.608385 6.924284 4.862193 46 H 4.572430 5.263198 6.233856 4.607873 3.717712 47 H 8.303751 8.737875 10.431466 8.664886 6.875526 48 H 7.049838 7.556599 8.596859 6.971774 6.140243 16 17 18 19 20 16 C 0.000000 17 C 2.371936 0.000000 18 C 6.647907 6.824933 0.000000 19 C 1.385321 2.783689 8.006857 0.000000 20 C 2.759400 1.391812 8.159710 2.425658 0.000000 21 C 3.769349 4.299429 6.833185 4.529360 4.985764 22 C 6.663547 7.300801 1.373773 8.016424 8.567136 23 C 2.368744 2.386274 8.654706 1.387143 1.386282 24 C 7.924181 7.807131 1.470247 9.274820 9.175396 25 C 4.905711 4.337319 7.255285 5.577125 5.069921 26 C 9.133556 9.162740 2.510989 10.499202 10.528364 27 C 8.130723 7.594473 2.482733 9.430659 8.964362 28 C 10.331172 10.159081 3.780394 11.689013 11.537314 29 C 9.452367 8.763775 3.762717 10.735222 10.123186 30 C 10.480029 9.986141 4.273655 11.802178 11.359329 31 C 11.826003 11.204415 5.702247 13.133618 12.567739 32 H 2.737744 3.858630 4.307792 3.969557 4.826083 33 H 4.139902 4.491874 3.634727 5.471620 5.748445 34 H 2.894325 4.123557 4.798493 4.170609 5.118197 35 H 4.548103 3.841085 4.098630 5.565886 4.989363 36 H 3.347379 3.009696 5.346886 4.129000 3.848501 37 H 4.529982 4.636282 4.293803 5.491998 5.579846 38 H 4.022571 2.900994 4.937787 5.077535 4.221551 39 H 3.352822 1.084096 6.618509 3.867727 2.148180 40 H 2.152971 3.867072 8.657474 1.083439 3.411884 41 H 3.843476 2.165788 8.928252 3.401681 1.084153 42 H 3.698539 4.791069 7.108870 4.386287 5.356309 43 H 7.581923 8.340035 2.220573 8.924062 9.593089 44 H 5.793001 4.888609 7.957930 6.360982 5.527661 45 H 9.253354 9.551442 2.745173 10.622339 10.892021 46 H 7.373081 6.639612 2.671034 8.627129 7.996781 47 H 11.259844 11.186951 4.655583 12.626889 12.564312 48 H 9.794601 8.848906 4.630049 11.022198 10.174368 21 22 23 24 25 21 C 0.000000 22 C 6.881807 0.000000 23 C 5.063885 8.855198 0.000000 24 C 7.828376 2.538553 9.810130 0.000000 25 C 2.090973 7.666435 5.624650 7.950347 0.000000 26 C 8.866828 3.026374 11.110000 1.403706 9.061804 27 C 8.000915 3.777119 9.774122 1.403224 7.769845 28 C 9.906936 4.409932 12.215975 2.425832 9.888678 29 C 9.137061 4.959096 11.009246 2.426766 8.714627 30 C 10.034384 5.218740 12.175974 2.803603 9.734976 31 C 11.261327 6.623663 13.446926 4.232214 10.812256 32 H 4.944589 4.212176 4.844159 5.688420 6.036040 33 H 3.201284 3.827328 6.131493 4.664296 3.871572 34 H 2.646374 4.614675 5.109557 6.064063 4.137469 35 H 6.403932 4.872765 5.723456 4.901772 6.524044 36 H 6.146471 5.781359 4.315289 6.397885 6.580632 37 H 7.005275 4.633140 5.933936 5.352639 7.591790 38 H 3.674719 5.669787 5.124816 5.632254 3.138497 39 H 4.680982 7.285106 3.372906 7.431619 4.274113 40 H 5.043443 8.516484 2.162739 9.989208 6.327832 41 H 5.768186 9.439496 2.145544 9.847599 5.533223 42 H 1.081133 6.951556 5.157476 8.219234 3.150562 43 H 7.618236 1.080619 9.826368 2.948772 8.472255 44 H 3.136688 8.483985 6.215970 8.511959 1.081488 45 H 9.013006 2.729434 11.351749 2.165550 9.434595 46 H 7.403348 4.043111 8.872189 2.147484 7.067038 47 H 10.755544 5.069049 13.204613 3.408732 10.797378 48 H 9.468167 5.900924 11.164077 3.409924 8.820968 26 27 28 29 30 26 C 0.000000 27 C 2.414908 0.000000 28 C 1.384987 2.789087 0.000000 29 C 2.790301 1.385880 2.427822 0.000000 30 C 2.412615 2.411752 1.403265 1.402099 0.000000 31 C 3.718298 3.718390 2.452955 2.452764 1.428612 32 H 6.808637 6.143060 8.077018 7.522426 8.394540 33 H 5.734900 4.988514 6.840803 6.226229 7.057810 34 H 7.084594 6.533561 8.307021 7.841004 8.646765 35 H 6.243581 4.686166 7.183803 5.873951 7.030284 36 H 7.694921 6.364084 8.754579 7.605568 8.720662 37 H 6.518169 5.538056 7.614390 6.790375 7.738025 38 H 6.950324 5.300006 7.808737 6.376982 7.563528 39 H 8.816880 7.039844 9.705415 8.116757 9.398714 40 H 11.154757 10.253331 12.393424 11.585315 12.596366 41 H 11.226238 9.505630 12.162277 10.586664 11.876190 42 H 9.189669 8.551697 10.309909 9.743679 10.567389 43 H 2.919077 4.323510 4.255176 5.323762 5.300012 44 H 9.622014 8.181886 10.336976 9.005375 10.057990 45 H 1.084894 3.405034 2.130226 3.875097 3.388882 46 H 3.393802 1.084083 3.873105 2.146760 3.397698 47 H 2.146598 3.873814 1.084734 3.410572 2.159870 48 H 3.875166 2.148164 3.410818 1.084872 2.158824 31 32 33 34 35 31 C 0.000000 32 H 9.794843 0.000000 33 H 8.375996 3.253409 0.000000 34 H 10.008716 2.605759 1.778933 0.000000 35 H 8.271841 3.059720 4.265730 4.747759 0.000000 36 H 10.000109 2.496295 4.718062 4.527173 1.775927 37 H 9.046759 2.476184 4.855996 4.878255 1.774282 38 H 8.731998 4.034533 2.597586 3.459964 3.490847 39 H 10.548278 4.319205 4.529463 4.582624 3.540476 40 H 13.954536 4.493948 6.149535 4.651839 6.435400 41 H 13.021678 5.806010 6.601260 6.117722 5.551056 42 H 11.840434 4.906965 3.584819 2.546295 6.838068 43 H 6.634271 5.144429 4.666864 5.395473 5.929435 44 H 11.038412 6.967720 4.766134 5.189750 7.119424 45 H 4.581217 6.840868 5.916493 7.088635 6.714973 46 H 4.596600 5.577425 4.523764 6.042289 3.818112 47 H 2.676176 8.954074 7.717503 9.137644 8.206764 48 H 2.676221 8.051574 6.730462 8.374498 6.084120 36 37 38 39 40 36 H 0.000000 37 H 1.772073 0.000000 38 H 3.993329 4.822166 0.000000 39 H 3.171930 4.710614 2.414170 0.000000 40 H 4.929945 6.135145 6.056047 4.951075 0.000000 41 H 4.521158 6.288018 4.769767 2.498483 4.300598 42 H 6.409734 7.180692 4.505450 5.348952 4.681516 43 H 6.816258 5.593674 6.664229 8.345699 9.356097 44 H 7.265980 8.338223 3.663361 4.659507 7.146756 45 H 8.010112 6.741272 7.463273 9.317632 11.188957 46 H 5.527977 4.915114 4.410297 6.028746 9.502175 47 H 9.742812 8.533522 8.831360 10.760068 13.293257 48 H 7.847457 7.195553 6.476964 8.096073 11.930102 41 42 43 44 45 41 H 0.000000 42 H 6.228561 0.000000 43 H 10.484633 7.615607 0.000000 44 H 5.801631 4.167709 9.291884 0.000000 45 H 11.661948 9.213543 2.254699 10.077201 0.000000 46 H 8.490763 8.017088 4.796414 7.454451 4.298365 47 H 13.211361 11.111249 4.702572 11.252380 2.452092 48 H 10.533242 10.163150 6.345876 8.994140 4.959940 46 47 48 46 H 0.000000 47 H 4.957838 0.000000 48 H 2.478932 4.306760 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743878 0.0623608 0.0594895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8576872977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000001 0.000167 0.000065 Rot= 1.000000 0.000131 0.000022 -0.000011 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= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 709. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 373 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 709. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3058 383. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943203 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004095 -0.000025138 0.000054702 2 9 -0.000004818 -0.000010873 0.000020658 3 9 0.000003409 0.000005872 0.000000389 4 8 -0.000014959 -0.000021309 0.000005726 5 7 -0.000017630 -0.000026513 -0.000010215 6 7 -0.000058913 -0.000040546 -0.000006650 7 7 0.000001161 0.000000083 -0.000002321 8 7 0.000007644 -0.000005875 -0.000003709 9 7 -0.000007043 0.000025616 0.000005465 10 6 0.000044273 -0.000094465 -0.000020472 11 6 -0.000080103 0.000062994 0.000000046 12 6 -0.000007018 0.000052617 0.000033390 13 6 -0.000013320 0.000023064 0.000021338 14 6 -0.000014699 -0.000045134 -0.000058297 15 6 0.000068928 0.000057421 -0.000058562 16 6 0.000017235 0.000005380 -0.000026434 17 6 -0.000002056 0.000014402 -0.000029454 18 6 0.000028647 0.000016167 0.000023211 19 6 -0.000017100 -0.000001141 -0.000001318 20 6 0.000005748 0.000004653 0.000013157 21 6 0.000006794 0.000006574 0.000015873 22 6 -0.000004241 -0.000005703 -0.000009135 23 6 0.000000083 -0.000009379 0.000006117 24 6 -0.000010019 0.000007342 -0.000002114 25 6 0.000003921 0.000004490 0.000010409 26 6 0.000004967 -0.000007026 0.000005423 27 6 0.000004689 -0.000001164 0.000007525 28 6 0.000005777 0.000005192 0.000003791 29 6 -0.000008361 0.000000369 0.000001727 30 6 -0.000010680 0.000017453 0.000002283 31 6 0.000015381 -0.000048826 -0.000010524 32 1 0.000010890 -0.000013244 -0.000015113 33 1 0.000006775 0.000010368 0.000019261 34 1 0.000000624 -0.000008783 -0.000002611 35 1 0.000003607 0.000006004 0.000006335 36 1 0.000005510 0.000005663 0.000014429 37 1 0.000005431 0.000017630 0.000018071 38 1 0.000012428 0.000021393 -0.000015931 39 1 0.000004162 -0.000002371 0.000005718 40 1 -0.000000905 0.000001812 -0.000000504 41 1 -0.000002103 0.000002037 -0.000000000 42 1 -0.000001104 -0.000002889 -0.000001825 43 1 0.000002627 0.000004962 -0.000011843 44 1 0.000001326 -0.000000699 0.000001908 45 1 0.000005326 -0.000005479 -0.000006424 46 1 -0.000001932 -0.000002001 -0.000003790 47 1 -0.000001150 -0.000003279 -0.000000262 48 1 0.000004886 0.000002280 0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094465 RMS 0.000021745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059649 RMS 0.000011325 Search for a local minimum. Step number 13 out of a maximum of 288 All quantities 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 DE= -1.81D-07 DEPred=-2.30D-07 R= 7.87D-01 Trust test= 7.87D-01 RLast= 1.43D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00093 0.00216 0.00353 0.00483 0.00733 Eigenvalues --- 0.00906 0.01048 0.01428 0.01506 0.01675 Eigenvalues --- 0.01775 0.01782 0.01930 0.02036 0.02052 Eigenvalues --- 0.02115 0.02122 0.02162 0.02164 0.02166 Eigenvalues --- 0.02174 0.02180 0.02199 0.02203 0.02221 Eigenvalues --- 0.02231 0.02241 0.02264 0.02269 0.02281 Eigenvalues --- 0.02419 0.02501 0.02532 0.02651 0.02912 Eigenvalues --- 0.03715 0.04058 0.04664 0.04930 0.05063 Eigenvalues --- 0.05367 0.05576 0.05694 0.05721 0.05908 Eigenvalues --- 0.07352 0.07653 0.08616 0.09336 0.12915 Eigenvalues --- 0.15239 0.15988 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16004 Eigenvalues --- 0.16009 0.16022 0.16182 0.16460 0.17217 Eigenvalues --- 0.18014 0.20489 0.20871 0.22044 0.22449 Eigenvalues --- 0.22963 0.23116 0.23236 0.23509 0.23925 Eigenvalues --- 0.23989 0.24385 0.24530 0.24719 0.25002 Eigenvalues --- 0.25014 0.25107 0.25238 0.25427 0.25814 Eigenvalues --- 0.26246 0.27568 0.28997 0.29165 0.30348 Eigenvalues --- 0.31214 0.32264 0.33379 0.33829 0.34449 Eigenvalues --- 0.34527 0.34578 0.34728 0.34959 0.35364 Eigenvalues --- 0.35413 0.35429 0.35479 0.35498 0.35520 Eigenvalues --- 0.35582 0.35730 0.35806 0.35816 0.35874 Eigenvalues --- 0.36639 0.39721 0.41195 0.41432 0.42257 Eigenvalues --- 0.42807 0.44331 0.45099 0.45226 0.45425 Eigenvalues --- 0.46550 0.46705 0.47260 0.47395 0.47543 Eigenvalues --- 0.47991 0.48128 0.48201 0.49038 0.51684 Eigenvalues --- 0.52950 0.54741 0.54995 0.56980 0.58148 Eigenvalues --- 0.60847 0.64798 1.25595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.37931692D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85847 1.28753 -1.02009 -0.21313 -0.01037 RFO-DIIS coefs: 0.04465 0.05294 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00129305 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30665 0.00005 -0.00006 0.00011 0.00005 3.30669 R2 3.23535 0.00000 -0.00000 0.00001 0.00001 3.23536 R3 2.55513 0.00002 -0.00000 0.00002 0.00002 2.55515 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00001 2.53420 R5 2.65703 0.00001 -0.00002 0.00003 0.00001 2.65705 R6 1.84690 0.00002 -0.00001 0.00003 0.00002 1.84692 R7 2.55395 0.00000 -0.00001 0.00000 -0.00000 2.55394 R8 2.73965 -0.00002 0.00000 -0.00004 -0.00003 2.73962 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.45483 -0.00004 0.00001 -0.00003 -0.00002 2.45480 R11 2.60303 0.00003 -0.00001 0.00003 0.00002 2.60305 R12 2.50151 -0.00000 0.00001 -0.00001 -0.00000 2.50151 R13 2.50287 -0.00000 0.00001 -0.00001 0.00000 2.50287 R14 2.55788 -0.00000 -0.00000 -0.00000 -0.00000 2.55788 R15 2.19851 0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95253 -0.00006 0.00006 -0.00017 -0.00012 2.95241 R17 2.92355 0.00005 -0.00007 0.00014 0.00007 2.92362 R18 2.90079 -0.00000 -0.00008 0.00005 -0.00002 2.90077 R19 2.89327 0.00002 0.00007 0.00001 0.00009 2.89336 R20 2.84547 0.00003 -0.00002 0.00007 0.00005 2.84553 R21 2.06786 -0.00001 0.00001 -0.00003 -0.00002 2.06784 R22 2.06540 0.00001 -0.00000 0.00002 0.00002 2.06542 R23 2.05935 0.00000 0.00001 -0.00001 0.00001 2.05936 R24 2.63799 0.00000 -0.00005 0.00004 -0.00001 2.63798 R25 2.64005 0.00001 -0.00001 0.00002 0.00001 2.64006 R26 2.06172 -0.00000 -0.00002 0.00002 -0.00001 2.06172 R27 2.06547 -0.00001 0.00002 -0.00003 -0.00001 2.06546 R28 2.06569 -0.00001 -0.00001 -0.00001 -0.00002 2.06567 R29 2.61788 0.00001 -0.00002 0.00002 0.00000 2.61788 R30 2.63014 -0.00000 0.00000 -0.00001 -0.00000 2.63014 R31 2.04864 -0.00000 0.00001 -0.00001 -0.00000 2.04864 R32 2.59606 -0.00001 0.00001 -0.00001 -0.00000 2.59605 R33 2.77836 -0.00000 0.00000 -0.00000 0.00000 2.77837 R34 2.62132 -0.00001 0.00002 -0.00002 -0.00000 2.62132 R35 2.04740 -0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61969 0.00000 0.00001 -0.00001 0.00001 2.61970 R37 2.04875 0.00000 -0.00000 0.00000 -0.00000 2.04875 R38 2.04305 -0.00000 0.00000 -0.00000 -0.00000 2.04305 R39 2.04207 -0.00001 0.00000 -0.00001 -0.00001 2.04206 R40 2.65262 0.00001 -0.00002 0.00002 0.00001 2.65263 R41 2.65171 -0.00000 0.00000 -0.00001 -0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61725 -0.00000 0.00001 -0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00001 -0.00001 -0.00000 2.05015 R45 2.61893 -0.00000 -0.00001 -0.00000 -0.00001 2.61893 R46 2.04862 0.00000 -0.00001 0.00001 0.00001 2.04862 R47 2.65179 -0.00000 -0.00001 0.00000 -0.00001 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64958 -0.00000 0.00001 -0.00001 0.00001 2.64959 R50 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R51 2.69968 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56331 -0.00002 0.00004 -0.00006 -0.00002 1.56329 A2 1.86933 0.00004 -0.00017 0.00028 0.00011 1.86944 A3 2.09795 -0.00001 0.00001 -0.00004 -0.00003 2.09792 A4 1.91038 0.00000 -0.00002 0.00003 0.00001 1.91039 A5 2.27433 0.00000 0.00001 0.00001 0.00002 2.27435 A6 1.95693 -0.00000 -0.00002 -0.00001 -0.00002 1.95690 A7 1.79346 -0.00000 0.00002 -0.00002 -0.00001 1.79345 A8 1.79175 0.00000 -0.00001 0.00002 0.00001 1.79176 A9 1.87419 -0.00002 0.00002 -0.00008 -0.00006 1.87413 A10 1.90427 0.00002 -0.00007 0.00011 0.00004 1.90430 A11 1.93156 -0.00000 0.00005 -0.00008 -0.00003 1.93153 A12 1.91929 -0.00000 0.00004 -0.00004 0.00000 1.91929 A13 1.90807 0.00003 -0.00003 0.00014 0.00010 1.90818 A14 1.92580 -0.00002 -0.00000 -0.00005 -0.00006 1.92575 A15 1.94207 0.00003 0.00001 0.00007 0.00007 1.94214 A16 1.97231 -0.00003 -0.00000 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0.00005 -0.00037 -0.00032 1.01653 D60 -3.12159 0.00001 0.00006 -0.00025 -0.00019 -3.12178 D61 1.05886 0.00000 0.00013 -0.00036 -0.00023 1.05863 D62 -1.02921 0.00000 0.00005 -0.00032 -0.00027 -1.02947 D63 1.92730 -0.00000 0.00038 0.00005 0.00043 1.92773 D64 -1.24567 -0.00000 0.00051 -0.00012 0.00039 -1.24528 D65 -2.17341 0.00001 0.00032 0.00008 0.00040 -2.17301 D66 0.93680 0.00001 0.00045 -0.00009 0.00036 0.93717 D67 -0.11016 -0.00000 0.00031 -0.00003 0.00029 -0.10987 D68 3.00006 -0.00001 0.00044 -0.00020 0.00025 3.00030 D69 -0.00219 -0.00000 0.00003 -0.00001 0.00002 -0.00216 D70 3.14119 -0.00000 0.00005 -0.00007 -0.00002 3.14117 D71 3.13492 -0.00000 0.00001 0.00001 0.00002 3.13493 D72 -0.00489 -0.00000 0.00003 -0.00005 -0.00002 -0.00491 D73 3.14145 0.00000 -0.00003 0.00005 0.00002 3.14147 D74 0.00821 0.00000 -0.00007 0.00010 0.00003 0.00824 D75 0.00423 0.00000 -0.00001 0.00003 0.00002 0.00426 D76 -3.12901 0.00000 -0.00004 0.00008 0.00004 -3.12898 D77 -3.13786 0.00000 -0.00002 -0.00000 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D96 -3.13971 -0.00000 0.00002 -0.00006 -0.00004 -3.13974 D97 3.14091 -0.00000 0.00006 -0.00008 -0.00002 3.14089 D98 -0.00238 0.00000 -0.00002 0.00004 0.00002 -0.00236 D99 -0.00212 -0.00000 0.00005 -0.00009 -0.00004 -0.00216 D100 3.13778 0.00000 -0.00002 0.00002 0.00000 3.13778 D101 -3.13757 0.00000 0.00015 -0.00005 0.00009 -3.13748 D102 0.00908 0.00000 0.00022 0.00002 0.00024 0.00932 D103 0.00311 0.00000 0.00006 0.00007 0.00013 0.00324 D104 -3.13343 0.00000 0.00014 0.00014 0.00028 -3.13315 D105 3.13821 -0.00000 -0.00012 0.00004 -0.00007 3.13814 D106 -0.00136 -0.00000 -0.00011 0.00004 -0.00007 -0.00144 D107 -0.00248 -0.00000 -0.00004 -0.00008 -0.00011 -0.00259 D108 3.14113 -0.00000 -0.00003 -0.00008 -0.00011 3.14101 D109 -0.00165 -0.00000 -0.00005 -0.00002 -0.00007 -0.00172 D110 -3.14079 0.00000 -0.00001 0.00003 0.00002 -3.14078 D111 3.13497 -0.00000 -0.00013 -0.00009 -0.00022 3.13475 D112 -0.00418 -0.00000 -0.00009 -0.00004 -0.00013 -0.00430 D113 0.00041 0.00000 -0.00000 0.00003 0.00003 0.00044 D114 -3.14007 0.00000 0.00004 0.00000 0.00004 -3.14003 D115 3.13996 0.00000 -0.00001 0.00004 0.00003 3.13999 D116 -0.00052 0.00000 0.00003 0.00001 0.00004 -0.00048 D117 -0.00048 0.00000 0.00001 -0.00002 -0.00001 -0.00049 D118 -3.14122 0.00000 0.00003 0.00000 0.00003 -3.14118 D119 3.13867 -0.00000 -0.00003 -0.00007 -0.00010 3.13857 D120 -0.00206 -0.00000 -0.00001 -0.00005 -0.00005 -0.00212 D121 0.00109 -0.00000 0.00001 0.00002 0.00004 0.00113 D122 -3.14136 -0.00000 -0.00001 -0.00001 -0.00001 -3.14137 D123 3.14158 0.00000 -0.00003 0.00005 0.00002 -3.14158 D124 -0.00087 -0.00000 -0.00004 0.00002 -0.00003 -0.00089 Item Value Threshold Converged? Maximum Force 0.000060 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.007365 0.000006 NO RMS Displacement 0.001293 0.000004 NO Predicted change in Energy=-1.010482D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763713 -1.595895 2.559583 2 9 0 -3.572714 -1.271556 1.666685 3 9 0 -6.949799 -1.307621 -1.571582 4 8 0 -0.926212 0.489423 -1.189060 5 7 0 -2.337472 2.045360 0.857080 6 7 0 1.552357 -0.730745 0.280471 7 7 0 -2.057035 2.825680 -0.210148 8 7 0 -3.815195 3.659785 0.928051 9 7 0 8.536892 1.810827 -1.369341 10 6 0 -1.598806 -0.112944 -0.111218 11 6 0 -0.841951 -1.436394 0.230221 12 6 0 -1.565716 0.843313 1.104528 13 6 0 -3.049055 -0.440893 -0.492691 14 6 0 -0.675817 -2.317465 -1.010898 15 6 0 0.497133 -1.198454 0.876470 16 6 0 -3.964426 -0.998479 0.401678 17 6 0 -3.519732 -0.192746 -1.784458 18 6 0 2.634678 -0.650874 1.128786 19 6 0 -5.275706 -1.298830 0.070850 20 6 0 -4.827448 -0.476952 -2.166876 21 6 0 -3.387431 2.554717 1.519695 22 6 0 2.389126 -1.079056 2.410820 23 6 0 -5.684936 -1.026163 -1.226201 24 6 0 3.909418 -0.131318 0.612332 25 6 0 -2.973431 3.777168 -0.125422 26 6 0 5.070889 -0.106697 1.400227 27 6 0 3.975930 0.356008 -0.701868 28 6 0 6.261141 0.391342 0.896785 29 6 0 5.161272 0.856136 -1.217126 30 6 0 6.313546 0.877403 -0.418563 31 6 0 7.539061 1.391667 -0.942569 32 1 0 -1.464027 -1.965758 0.958360 33 1 0 -0.528658 1.131884 1.293792 34 1 0 -1.973823 0.368975 1.996738 35 1 0 -0.041620 -1.820782 -1.746706 36 1 0 -1.646629 -2.527642 -1.466946 37 1 0 -0.212707 -3.268495 -0.735303 38 1 0 -1.187707 1.431060 -1.201114 39 1 0 -2.826696 0.229023 -2.503537 40 1 0 -5.949509 -1.729708 0.801723 41 1 0 -5.179391 -0.279794 -3.173182 42 1 0 -3.793599 2.100740 2.412881 43 1 0 3.058538 -1.115879 3.258319 44 1 0 -3.026362 4.579827 -0.848300 45 1 0 5.052796 -0.483705 2.417347 46 1 0 3.080286 0.337471 -1.312377 47 1 0 7.152559 0.404630 1.514720 48 1 0 5.200644 1.231649 -2.234174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439264 0.000000 3 F 8.754878 4.678928 0.000000 4 O 4.610501 4.273207 6.297562 0.000000 5 N 5.076869 3.630870 6.197939 2.932453 0.000000 6 N 2.562186 5.336705 8.720639 3.129158 4.813523 7 N 5.931134 4.754695 6.548040 2.774009 1.351488 8 N 7.158943 4.992245 6.383497 4.783260 2.189765 9 N 9.352246 12.859281 15.798836 9.556618 11.102421 10 C 3.861842 2.898213 5.673891 1.406048 2.478206 11 C 2.833642 3.089930 6.369370 2.393789 3.840852 12 C 3.673304 2.969299 6.385642 2.407228 1.449743 13 C 5.018726 2.372156 4.138965 2.420099 2.917137 14 C 3.916790 4.081101 6.379420 2.823660 5.028387 15 C 1.749827 4.146497 7.839749 3.023450 4.307863 16 C 5.231515 1.352128 3.591905 3.738321 3.481282 17 C 6.259986 3.616217 3.612979 2.747035 3.658495 18 C 2.537864 6.261493 9.979253 4.399161 5.662665 19 C 6.538855 2.334012 2.345261 4.868606 4.520507 20 C 7.406249 4.111197 2.355581 4.136381 4.659007 21 C 5.961623 3.833576 6.096238 4.202427 1.341983 22 C 1.712081 6.011184 10.155161 5.139137 5.875101 23 C 7.499455 3.590332 1.341039 4.994380 4.997982 24 C 3.978974 7.641604 11.138930 5.197466 6.619778 25 C 7.074271 5.390771 6.614981 4.016429 2.090195 26 C 4.702508 8.725811 12.440692 6.559343 7.733703 27 C 4.976477 8.077192 11.085829 4.928097 6.718874 28 C 6.077477 10.003134 13.546521 7.484544 8.756340 29 C 6.294006 9.440655 12.307946 6.098584 7.870689 30 C 6.766625 10.329784 13.491483 7.290973 8.822216 31 C 8.191211 11.720602 14.751572 8.516786 10.060415 32 H 2.768310 2.330279 6.076795 3.305838 4.106364 33 H 3.273107 3.896390 7.442621 2.595256 2.072911 34 H 3.416374 2.314462 6.348560 3.355786 2.059448 35 H 4.386714 4.941812 6.929425 2.535846 5.195930 36 H 4.784438 3.886798 5.442702 3.114306 5.175974 37 H 3.821944 4.587696 7.066314 3.851873 5.940316 38 H 5.207047 4.606155 6.390565 0.977346 2.436285 39 H 6.469664 4.494333 4.497754 2.325403 3.851255 40 H 6.940846 2.570451 2.609849 5.841342 5.225038 41 H 8.361651 5.195124 2.599210 4.755836 5.452143 42 H 5.869899 3.460922 6.120006 4.877728 2.131640 43 H 2.446399 6.821367 11.114473 6.183397 6.698977 44 H 8.007364 6.392365 7.111859 4.610656 3.131519 45 H 4.433219 8.693885 12.674884 7.049942 7.965341 46 H 4.908818 7.464998 10.167405 4.011274 6.080751 47 H 6.775780 10.856527 14.537316 8.519633 9.653246 48 H 7.117687 9.922427 12.430615 6.259515 8.187867 6 7 8 9 10 6 N 0.000000 7 N 5.090832 0.000000 8 N 6.964677 2.254407 0.000000 9 N 7.613488 10.705370 12.699240 0.000000 10 C 3.234954 2.975781 4.497326 10.393082 0.000000 11 C 2.496634 4.453720 5.941227 10.053146 1.562348 12 C 3.588748 2.428898 3.608852 10.445995 1.547114 13 C 4.674910 3.425556 4.406931 11.835241 1.535022 14 C 3.024908 5.385248 7.024438 10.101746 2.553673 15 C 1.299025 4.888574 6.496254 8.873397 2.558675 16 C 5.524605 4.317020 4.690284 12.934901 2.577477 17 C 5.502678 3.705244 4.720911 12.229016 2.548736 18 C 1.377475 5.990938 7.760344 6.865621 4.444026 19 C 6.854860 5.239312 5.239823 14.231373 3.867695 20 C 6.837824 4.734063 5.264581 13.582179 3.844783 21 C 6.060647 2.199030 1.324462 12.291842 3.602149 22 C 2.315144 6.471845 7.946623 7.774064 4.816395 23 C 7.398361 5.388016 5.485876 14.502737 4.332852 24 C 2.454625 6.709610 8.610562 5.395597 5.555574 25 C 6.400686 1.323741 1.353569 11.743141 4.125866 26 C 3.744777 7.873972 9.662910 4.833279 6.838812 27 C 2.831912 6.537410 8.618190 4.833673 5.625519 28 C 4.879709 8.737468 10.593216 3.511311 7.940349 29 C 4.217257 7.549640 9.645682 3.511327 6.918151 30 C 5.073826 8.596851 10.589920 2.592012 7.980011 31 C 6.468468 9.730256 11.728713 1.163399 9.298151 32 H 3.329169 4.967388 6.097183 10.940711 2.143614 33 H 2.970998 2.732529 4.162376 9.472984 2.160756 34 H 4.072948 3.303432 3.919460 11.130344 2.194621 35 H 2.799712 5.292685 7.171527 9.323190 2.831317 36 H 4.063966 5.514166 6.980182 11.069596 2.769666 37 H 3.253832 6.388763 7.984092 10.136912 3.502607 38 H 3.791629 1.919039 4.050216 9.733466 1.934121 39 H 5.277117 3.548893 4.952075 11.529078 2.710690 40 H 7.586016 6.076743 5.798094 15.069995 4.730328 41 H 7.579414 5.307792 5.848199 13.991460 4.714239 42 H 6.414337 3.228231 2.153093 12.900785 4.011058 43 H 3.359239 7.330432 8.688228 7.745528 5.835282 44 H 7.102180 2.103298 2.150386 11.901583 4.960171 45 H 4.108569 8.270759 9.900897 5.634076 7.125652 46 H 2.452104 5.813619 7.975271 5.652307 4.851759 47 H 5.845914 9.677462 11.455646 3.494507 8.916163 48 H 4.846073 7.701397 9.858035 3.494844 7.248958 11 12 13 14 15 11 C 0.000000 12 C 2.546627 0.000000 13 C 2.526842 2.529938 0.000000 14 C 1.531098 3.906080 3.069579 0.000000 15 C 1.505789 2.911386 3.876073 2.488002 0.000000 16 C 3.157691 3.104835 1.395960 3.814452 4.491205 17 C 3.574367 3.638384 1.397060 3.633274 4.922112 18 C 3.675787 4.458306 5.914228 4.279620 2.220947 19 C 4.438750 4.406959 2.451859 4.833920 5.829646 20 C 4.748767 4.804589 2.442719 4.686130 6.175247 21 C 4.906239 2.533755 3.624621 6.123309 5.439657 22 C 3.914405 4.587230 6.197696 4.757697 2.438878 23 C 5.073850 5.088733 2.797936 5.177363 6.532142 24 C 4.942140 5.582944 7.052465 5.332775 3.585002 25 C 5.643662 3.478785 4.234696 6.573253 6.148611 26 C 6.172414 6.710774 8.344358 6.612537 4.731332 27 C 5.224315 5.848963 7.073133 5.374169 4.124261 28 C 7.364703 7.842648 9.450026 7.687540 5.979269 29 C 6.587048 7.116362 8.343654 6.647246 5.509871 30 C 7.548227 8.025195 9.455247 7.707739 6.310068 31 C 8.922709 9.348169 10.754946 9.013686 7.720517 32 H 1.094253 2.814708 2.634971 2.150104 2.107512 33 H 2.797390 1.092971 3.466634 4.151055 2.580093 34 H 2.767864 1.089764 2.830065 4.236467 3.133282 35 H 2.167146 4.189248 3.538546 1.091014 2.749290 36 H 2.172258 4.240562 2.696385 1.092992 3.442972 37 H 2.164435 4.703464 4.012364 1.093106 2.717858 38 H 3.223439 2.409216 2.733255 3.788093 3.750918 39 H 3.766465 3.871118 2.131134 3.652239 4.950755 40 H 5.147795 5.092128 3.427709 5.607396 6.468927 41 H 5.633317 5.711289 3.427728 5.395346 7.033245 42 H 5.097798 2.873390 3.931488 6.400262 5.626332 43 H 4.948325 5.464520 7.199192 5.797881 3.498688 44 H 6.490744 4.461901 5.033349 7.288630 6.984151 45 H 6.359181 6.876713 8.608725 6.923333 4.862020 46 H 4.572762 5.261430 6.232700 4.609542 3.717902 47 H 8.303704 8.738937 10.431564 8.664411 6.875459 48 H 7.050153 7.555221 8.595795 6.973192 6.140401 16 17 18 19 20 16 C 0.000000 17 C 2.371951 0.000000 18 C 6.648134 6.824488 0.000000 19 C 1.385321 2.783709 8.007075 0.000000 20 C 2.759396 1.391810 8.159348 2.425662 0.000000 21 C 3.769362 4.299243 6.833332 4.529300 4.985526 22 C 6.664140 7.300720 1.373771 8.017070 8.567192 23 C 2.368737 2.386281 8.654639 1.387141 1.386285 24 C 7.924252 7.806450 1.470248 9.274848 9.174764 25 C 4.905784 4.337173 7.254756 5.577163 5.069758 26 C 9.133963 9.162336 2.510963 10.499546 10.527981 27 C 8.130294 7.593292 2.482753 9.430183 8.963232 28 C 10.331454 10.158529 3.780380 11.689212 11.536756 29 C 9.451904 8.762526 3.762720 10.734676 10.121940 30 C 10.479906 9.985202 4.273640 11.801961 11.358373 31 C 11.825819 11.203395 5.702233 13.133318 12.566670 32 H 2.738159 3.859086 4.307824 3.970058 4.826618 33 H 4.139905 4.491859 3.634852 5.471602 5.748406 34 H 2.894243 4.123446 4.799137 4.170497 5.118051 35 H 4.547542 3.840467 4.098745 5.565213 4.988644 36 H 3.346980 3.010161 5.346931 4.128559 3.848745 37 H 4.530021 4.636526 4.293526 5.492124 5.580139 38 H 4.022657 2.900927 4.936954 5.077591 4.221483 39 H 3.352830 1.084096 6.617748 3.867746 2.148197 40 H 2.152972 3.867092 8.657894 1.083440 3.411891 41 H 3.843472 2.165779 8.927727 3.401685 1.084153 42 H 3.698551 4.790902 7.109361 4.386208 5.356072 43 H 7.582625 8.339989 2.220540 8.924856 9.593213 44 H 5.793091 4.888482 7.957165 6.361053 5.527527 45 H 9.254091 9.551339 2.745110 10.623014 10.891940 46 H 7.372293 6.638090 2.671080 8.626321 7.995356 47 H 11.260325 11.186565 4.655565 12.627284 12.563913 48 H 9.793860 8.847379 4.630073 11.021360 10.172830 21 22 23 24 25 21 C 0.000000 22 C 6.882370 0.000000 23 C 5.063712 8.855574 0.000000 24 C 7.828289 2.538515 9.809821 0.000000 25 C 2.090979 7.666319 5.624586 7.949475 0.000000 26 C 8.867953 3.026323 11.109964 1.403709 9.062180 27 C 7.999297 3.777060 9.773312 1.403222 7.767254 28 C 9.907732 4.409861 12.215774 2.425837 9.888682 29 C 9.135409 4.959007 11.008331 2.426750 8.711925 30 C 10.033902 5.218641 12.175361 2.803586 9.733576 31 C 11.260713 6.623558 13.446205 4.232198 10.810681 32 H 4.944621 4.212205 4.844710 5.688481 6.036065 33 H 3.201261 3.827463 6.131454 4.664396 3.871512 34 H 2.646380 4.615580 5.109413 6.064602 4.137458 35 H 6.403813 4.872752 5.722705 4.902046 6.523888 36 H 6.146609 5.781245 4.315127 6.398080 6.581088 37 H 7.005262 4.632631 5.934166 5.352561 7.591767 38 H 3.674806 5.669258 5.124806 5.631190 3.138494 39 H 4.680777 7.284695 3.372924 7.430593 4.273909 40 H 5.043415 8.517358 2.162742 9.989453 6.327901 41 H 5.767900 9.439404 2.145548 9.846757 5.532996 42 H 1.081133 6.952495 5.157286 8.219521 3.150567 43 H 7.618832 1.080612 9.826866 2.948662 8.472087 44 H 3.136693 8.483650 6.215943 8.510780 1.081488 45 H 9.015277 2.729400 11.352030 2.165541 9.436155 46 H 7.400553 4.043074 8.871079 2.147493 7.063135 47 H 10.757058 5.068985 13.204586 3.408740 10.798136 48 H 9.465574 5.900844 11.162866 3.409918 8.817143 26 27 28 29 30 26 C 0.000000 27 C 2.414920 0.000000 28 C 1.384990 2.789109 0.000000 29 C 2.790296 1.385877 2.427831 0.000000 30 C 2.412602 2.411756 1.403261 1.402102 0.000000 31 C 3.718287 3.718391 2.452948 2.452764 1.428613 32 H 6.808559 6.143295 8.077000 7.522660 8.394649 33 H 5.735882 4.987580 6.841592 6.225435 7.057810 34 H 7.085906 6.533161 8.308130 7.840652 8.647119 35 H 6.243319 4.687303 7.183755 5.875069 7.030811 36 H 7.694590 6.365057 8.754457 7.606568 8.721114 37 H 6.517195 5.539207 7.613725 6.791493 7.738267 38 H 6.949943 5.297936 7.808171 6.374977 7.562257 39 H 8.816118 7.038313 9.704499 8.115156 9.397422 40 H 11.155338 10.253065 12.393864 11.584982 12.596375 41 H 11.225608 9.504290 12.161448 10.585169 11.874959 42 H 9.191158 8.550516 10.311080 9.742469 10.567308 43 H 2.918991 4.323325 4.255023 5.323527 5.299784 44 H 9.622102 8.178886 10.336654 9.002180 10.056167 45 H 1.084894 3.405035 2.130238 3.875091 3.388878 46 H 3.393819 1.084086 3.873130 2.146762 3.397705 47 H 2.146605 3.873836 1.084734 3.410581 2.159871 48 H 3.875162 2.148170 3.410817 1.084872 2.158816 31 32 33 34 35 31 C 0.000000 32 H 9.794969 0.000000 33 H 8.375970 3.253124 0.000000 34 H 10.009015 2.605590 1.778951 0.000000 35 H 8.272436 3.059679 4.266154 4.747822 0.000000 36 H 10.000643 2.496231 4.718439 4.527091 1.775942 37 H 9.047097 2.476170 4.855964 4.878193 1.774283 38 H 8.730686 4.034607 2.597770 3.460095 3.490796 39 H 10.546908 4.319567 4.529441 4.582516 3.539935 40 H 13.954464 4.494420 6.149510 4.651733 6.434744 41 H 13.020309 5.806551 6.601213 6.117568 5.550330 42 H 11.840228 4.907029 3.584813 2.546324 6.837970 43 H 6.634028 5.144483 4.666881 5.396391 5.929430 44 H 11.036367 6.967753 4.766066 5.189735 7.119241 45 H 4.581219 6.840622 5.918203 7.090652 6.714178 46 H 4.596603 5.577803 4.521912 6.041130 3.820078 47 H 2.676172 8.953984 7.718730 9.139172 8.206435 48 H 2.676199 8.051927 6.729145 8.373637 6.085745 36 37 38 39 40 36 H 0.000000 37 H 1.772089 0.000000 38 H 3.994070 4.822180 0.000000 39 H 3.172740 4.710862 2.414017 0.000000 40 H 4.929334 6.135244 6.056119 4.951095 0.000000 41 H 4.521556 6.288366 4.769655 2.498499 4.300605 42 H 6.409716 7.180705 4.505564 5.348775 4.681465 43 H 6.816143 5.593193 6.663636 8.345281 9.357167 44 H 7.266533 8.338199 3.663312 4.659309 7.146860 45 H 8.009227 6.739419 7.463476 9.317160 11.189884 46 H 5.529601 4.917296 4.407276 6.026861 9.501571 47 H 9.742395 8.532385 8.831158 10.759310 13.293907 48 H 7.848953 7.197380 6.474412 8.094195 11.929469 41 42 43 44 45 41 H 0.000000 42 H 6.228280 0.000000 43 H 10.484594 7.616638 0.000000 44 H 5.801424 4.167713 9.291468 0.000000 45 H 11.661614 9.216185 2.254760 10.078521 0.000000 46 H 8.489163 8.014796 4.796244 7.450107 4.298368 47 H 13.210672 11.113138 4.702456 11.252847 2.452117 48 H 10.531445 10.161046 6.345627 8.989692 4.959934 46 47 48 46 H 0.000000 47 H 4.957862 0.000000 48 H 2.478948 4.306755 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743540 0.0623674 0.0594917 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8736075239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000025 0.000112 -0.000077 Rot= 1.000000 0.000010 0.000007 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 373 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2017 1628. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943215 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000907 -0.000022210 0.000044597 2 9 -0.000004302 -0.000009616 0.000011824 3 9 0.000000491 0.000004305 -0.000002081 4 8 -0.000015680 -0.000011631 0.000001483 5 7 -0.000018461 -0.000027479 -0.000016617 6 7 -0.000043285 -0.000025289 0.000001763 7 7 -0.000000922 0.000004933 -0.000000833 8 7 0.000000196 -0.000007053 -0.000005428 9 7 0.000001616 -0.000003416 -0.000002355 10 6 0.000041815 -0.000063469 -0.000021624 11 6 -0.000050663 0.000037034 -0.000011683 12 6 0.000001725 0.000038604 0.000028810 13 6 -0.000010914 0.000015664 0.000019689 14 6 -0.000012905 -0.000023297 -0.000039925 15 6 0.000044734 0.000047316 -0.000049920 16 6 0.000015989 0.000004889 -0.000018217 17 6 -0.000005632 0.000009762 -0.000022435 18 6 0.000031202 0.000000102 0.000017577 19 6 -0.000014694 -0.000000689 -0.000000911 20 6 0.000005954 0.000003529 0.000010475 21 6 0.000013098 0.000014813 0.000016358 22 6 -0.000010977 0.000002944 -0.000011826 23 6 0.000000988 -0.000005293 0.000006425 24 6 -0.000009632 0.000001157 0.000000715 25 6 0.000004951 0.000006075 0.000011850 26 6 0.000004039 -0.000002554 0.000003549 27 6 0.000001616 -0.000000765 0.000009390 28 6 0.000001870 -0.000000298 0.000003281 29 6 -0.000002912 0.000000104 -0.000001122 30 6 -0.000002337 -0.000004722 -0.000005870 31 6 -0.000001685 0.000006872 0.000003527 32 1 0.000002296 -0.000007787 -0.000008726 33 1 0.000002247 0.000004865 0.000016796 34 1 0.000003404 -0.000008710 -0.000003425 35 1 0.000004963 0.000003219 0.000002331 36 1 0.000002436 0.000006742 0.000015195 37 1 0.000005525 0.000009081 0.000013042 38 1 0.000008499 0.000008542 -0.000003589 39 1 0.000001622 -0.000002296 0.000005396 40 1 -0.000000852 0.000001145 -0.000001330 41 1 -0.000003578 0.000001903 -0.000000225 42 1 -0.000001278 -0.000003772 -0.000002669 43 1 0.000003643 0.000003544 -0.000006797 44 1 0.000000724 -0.000000122 0.000001775 45 1 0.000004940 -0.000003387 -0.000004529 46 1 -0.000001965 -0.000000165 -0.000003298 47 1 -0.000001058 -0.000003791 -0.000000252 48 1 0.000004055 0.000000667 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063469 RMS 0.000015730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044575 RMS 0.000007728 Search for a local minimum. Step number 14 out of a maximum of 288 All quantities 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 DE= -1.13D-07 DEPred=-1.01D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 4.27D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00093 0.00218 0.00337 0.00487 0.00742 Eigenvalues --- 0.00909 0.01041 0.01433 0.01498 0.01698 Eigenvalues --- 0.01771 0.01784 0.01934 0.02029 0.02051 Eigenvalues --- 0.02116 0.02122 0.02158 0.02162 0.02165 Eigenvalues --- 0.02174 0.02187 0.02199 0.02203 0.02221 Eigenvalues --- 0.02232 0.02260 0.02264 0.02270 0.02297 Eigenvalues --- 0.02493 0.02526 0.02561 0.02830 0.02986 Eigenvalues --- 0.04130 0.04610 0.04872 0.04953 0.05280 Eigenvalues --- 0.05395 0.05538 0.05614 0.05734 0.06238 Eigenvalues --- 0.07352 0.07657 0.08614 0.09325 0.12758 Eigenvalues --- 0.15220 0.15775 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16006 0.16019 0.16042 0.16430 0.17213 Eigenvalues --- 0.17883 0.20007 0.20422 0.22045 0.22367 Eigenvalues --- 0.22963 0.23111 0.23275 0.23506 0.23924 Eigenvalues --- 0.23970 0.24290 0.24521 0.24732 0.24988 Eigenvalues --- 0.25013 0.25020 0.25289 0.25747 0.25874 Eigenvalues --- 0.26074 0.27194 0.28336 0.29196 0.30073 Eigenvalues --- 0.31122 0.32140 0.32438 0.33739 0.34452 Eigenvalues --- 0.34524 0.34595 0.34666 0.34855 0.35238 Eigenvalues --- 0.35413 0.35428 0.35448 0.35499 0.35522 Eigenvalues --- 0.35582 0.35650 0.35765 0.35815 0.35867 Eigenvalues --- 0.35959 0.39656 0.41195 0.41422 0.42231 Eigenvalues --- 0.42807 0.44304 0.45109 0.45164 0.45545 Eigenvalues --- 0.46565 0.46810 0.47219 0.47325 0.47541 Eigenvalues --- 0.48010 0.48118 0.48133 0.48832 0.51707 Eigenvalues --- 0.52793 0.54504 0.54994 0.56977 0.58141 Eigenvalues --- 0.60850 0.64106 1.25595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.70712655D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.95584 -0.62103 -0.43331 -0.12911 0.22761 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00191134 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30669 0.00004 0.00002 0.00011 0.00012 3.30682 R2 3.23536 0.00000 0.00001 0.00000 0.00002 3.23538 R3 2.55515 0.00001 0.00002 0.00001 0.00003 2.55518 R4 2.53420 -0.00000 -0.00001 0.00000 -0.00001 2.53419 R5 2.65705 -0.00000 0.00001 -0.00001 -0.00000 2.65704 R6 1.84692 0.00001 0.00002 -0.00001 0.00001 1.84693 R7 2.55394 0.00000 -0.00000 0.00001 0.00000 2.55395 R8 2.73962 -0.00001 -0.00004 0.00000 -0.00003 2.73958 R9 2.53598 -0.00000 -0.00000 -0.00000 -0.00000 2.53598 R10 2.45480 -0.00003 -0.00001 -0.00004 -0.00005 2.45475 R11 2.60305 0.00002 0.00001 0.00004 0.00005 2.60310 R12 2.50151 -0.00000 0.00000 -0.00000 -0.00000 2.50151 R13 2.50287 -0.00000 0.00000 -0.00000 0.00000 2.50287 R14 2.55788 -0.00000 -0.00001 -0.00000 -0.00001 2.55787 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95241 -0.00004 -0.00011 -0.00009 -0.00020 2.95221 R17 2.92362 0.00004 0.00006 0.00008 0.00014 2.92376 R18 2.90077 0.00001 -0.00003 0.00001 -0.00002 2.90076 R19 2.89336 0.00001 0.00011 -0.00003 0.00008 2.89344 R20 2.84553 0.00003 0.00004 0.00006 0.00010 2.84563 R21 2.06784 -0.00000 -0.00003 0.00001 -0.00001 2.06782 R22 2.06542 0.00001 0.00003 -0.00001 0.00002 2.06543 R23 2.05936 -0.00000 0.00001 0.00000 0.00001 2.05937 R24 2.63798 0.00000 -0.00000 -0.00001 -0.00001 2.63797 R25 2.64006 0.00001 0.00000 0.00002 0.00002 2.64008 R26 2.06172 0.00000 -0.00001 0.00001 -0.00000 2.06172 R27 2.06546 -0.00001 -0.00001 -0.00002 -0.00003 2.06543 R28 2.06567 -0.00000 -0.00003 0.00001 -0.00002 2.06566 R29 2.61788 0.00001 -0.00001 0.00002 0.00001 2.61789 R30 2.63014 -0.00000 -0.00000 -0.00001 -0.00001 2.63013 R31 2.04864 -0.00000 0.00000 -0.00001 -0.00001 2.04863 R32 2.59605 -0.00001 0.00000 -0.00002 -0.00002 2.59603 R33 2.77837 -0.00000 0.00001 -0.00002 -0.00001 2.77835 R34 2.62132 -0.00001 -0.00000 -0.00001 -0.00001 2.62131 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61970 -0.00000 0.00001 -0.00000 0.00000 2.61970 R37 2.04875 0.00000 -0.00000 0.00001 0.00000 2.04875 R38 2.04305 -0.00000 -0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 -0.00000 -0.00002 0.00001 -0.00001 2.04205 R40 2.65263 0.00001 0.00000 0.00001 0.00001 2.65264 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00001 2.65170 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00001 -0.00000 0.00000 2.61726 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 -0.00001 0.00001 -0.00000 2.61893 R46 2.04862 0.00000 0.00001 0.00001 0.00001 2.04864 R47 2.65178 0.00000 -0.00001 0.00001 -0.00000 2.65178 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00001 -0.00001 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00001 2.69969 A1 1.56329 -0.00001 -0.00002 -0.00001 -0.00003 1.56325 A2 1.86944 0.00002 0.00008 0.00001 0.00009 1.86953 A3 2.09792 0.00000 -0.00003 0.00002 -0.00001 2.09791 A4 1.91039 -0.00000 0.00001 -0.00001 -0.00000 1.91039 A5 2.27435 0.00000 0.00002 -0.00000 0.00002 2.27437 A6 1.95690 0.00000 -0.00004 0.00002 -0.00002 1.95688 A7 1.79345 0.00000 -0.00000 0.00000 0.00000 1.79345 A8 1.79176 0.00000 0.00001 0.00000 0.00001 1.79177 A9 1.87413 -0.00001 -0.00011 0.00009 -0.00002 1.87410 A10 1.90430 0.00001 -0.00002 0.00008 0.00007 1.90437 A11 1.93153 -0.00000 0.00001 -0.00001 -0.00000 1.93153 A12 1.91929 -0.00000 -0.00001 0.00001 -0.00000 1.91929 A13 1.90818 0.00002 0.00014 -0.00000 0.00014 1.90831 A14 1.92575 -0.00001 -0.00001 -0.00016 -0.00017 1.92558 A15 1.94214 0.00002 0.00009 0.00005 0.00014 1.94228 A16 1.97223 -0.00002 -0.00014 0.00004 -0.00010 1.97213 A17 1.85440 0.00000 0.00016 -0.00003 0.00014 1.85454 A18 1.92019 0.00000 -0.00010 0.00004 -0.00006 1.92013 A19 1.89937 -0.00001 -0.00005 -0.00008 -0.00013 1.89924 A20 1.87173 0.00000 0.00004 -0.00003 0.00002 1.87175 A21 1.94655 -0.00001 0.00000 -0.00001 -0.00001 1.94654 A22 1.89204 -0.00000 -0.00003 0.00002 -0.00001 1.89203 A23 1.87684 0.00001 0.00001 0.00002 0.00003 1.87686 A24 1.89606 0.00002 0.00002 0.00011 0.00013 1.89619 A25 1.94585 -0.00001 -0.00002 -0.00010 -0.00012 1.94573 A26 1.90549 -0.00001 0.00002 -0.00004 -0.00002 1.90547 A27 2.14794 0.00001 -0.00000 -0.00001 -0.00001 2.14793 A28 2.10614 -0.00001 -0.00002 0.00001 -0.00001 2.10613 A29 2.02910 -0.00000 0.00002 -0.00001 0.00002 2.02911 A30 1.92601 0.00000 -0.00008 0.00005 -0.00003 1.92598 A31 1.93104 -0.00001 0.00011 -0.00012 -0.00001 1.93103 A32 1.92011 -0.00002 -0.00009 -0.00009 -0.00018 1.91993 A33 1.89911 0.00001 0.00002 0.00009 0.00011 1.89922 A34 1.89636 0.00001 0.00001 0.00002 0.00003 1.89639 A35 1.89041 0.00002 0.00003 0.00006 0.00009 1.89050 A36 1.98159 0.00000 0.00004 -0.00002 0.00002 1.98161 A37 2.10878 -0.00001 -0.00001 -0.00004 -0.00005 2.10873 A38 2.19244 0.00001 -0.00003 0.00007 0.00003 2.19247 A39 2.08301 0.00001 0.00001 0.00001 0.00002 2.08303 A40 2.04188 -0.00001 -0.00000 -0.00002 -0.00002 2.04186 A41 2.15830 0.00000 -0.00000 0.00001 0.00001 2.15830 A42 2.13452 -0.00000 -0.00003 -0.00001 -0.00003 2.13448 A43 2.05673 -0.00000 0.00000 -0.00002 -0.00001 2.05672 A44 2.09191 0.00001 0.00002 0.00002 0.00005 2.09196 A45 2.00007 -0.00000 0.00003 -0.00001 0.00002 2.00009 A46 2.07762 0.00000 0.00006 -0.00001 0.00005 2.07768 A47 2.20549 -0.00000 -0.00009 0.00002 -0.00007 2.20542 A48 2.04871 -0.00000 -0.00001 -0.00001 -0.00002 2.04870 A49 2.11040 0.00000 0.00000 0.00001 0.00001 2.11041 A50 2.12407 0.00000 0.00001 -0.00000 0.00001 2.12407 A51 2.06648 0.00001 0.00001 0.00001 0.00002 2.06650 A52 2.12106 -0.00000 -0.00002 0.00002 -0.00000 2.12105 A53 2.09565 -0.00001 0.00001 -0.00003 -0.00002 2.09563 A54 1.92710 -0.00000 -0.00001 0.00001 -0.00000 1.92709 A55 2.14418 -0.00000 0.00001 -0.00001 0.00000 2.14418 A56 2.21188 0.00000 -0.00001 0.00001 0.00000 2.21188 A57 1.92290 0.00001 -0.00001 0.00002 0.00002 1.92292 A58 2.10561 0.00000 0.00006 0.00002 0.00008 2.10570 A59 2.25467 -0.00001 -0.00005 -0.00005 -0.00010 2.25457 A60 2.06897 0.00000 -0.00002 0.00002 0.00000 2.06898 A61 2.08496 -0.00000 0.00001 -0.00002 -0.00001 2.08495 A62 2.12926 0.00000 0.00001 -0.00000 0.00001 2.12926 A63 2.12520 0.00001 -0.00008 0.00004 -0.00004 2.12516 A64 2.08611 -0.00000 0.00005 -0.00003 0.00002 2.08613 A65 2.07188 -0.00000 0.00003 -0.00001 0.00002 2.07190 A66 2.00204 -0.00000 -0.00000 0.00000 -0.00000 2.00203 A67 2.12301 -0.00000 0.00000 -0.00001 -0.00000 2.12300 A68 2.15813 0.00000 0.00000 0.00000 0.00001 2.15814 A69 2.10990 -0.00000 -0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 -0.00004 0.00002 -0.00001 2.10171 A71 2.07155 -0.00000 0.00004 -0.00002 0.00002 2.07157 A72 2.11072 0.00000 -0.00003 0.00001 -0.00002 2.11071 A73 2.07411 0.00000 0.00002 0.00000 0.00003 2.07413 A74 2.09835 -0.00000 0.00000 -0.00001 -0.00001 2.09834 A75 2.09137 -0.00000 -0.00002 0.00001 -0.00002 2.09135 A76 2.09852 -0.00000 0.00002 -0.00001 0.00000 2.09852 A77 2.09329 0.00000 0.00001 0.00001 0.00001 2.09330 A78 2.09050 0.00000 0.00001 -0.00001 -0.00000 2.09050 A79 2.09960 0.00000 0.00001 0.00002 0.00003 2.09963 A80 2.09308 -0.00000 -0.00002 -0.00001 -0.00003 2.09305 A81 2.09199 0.00000 0.00002 -0.00000 0.00002 2.09201 A82 2.09502 0.00000 -0.00001 0.00000 -0.00001 2.09501 A83 2.09617 -0.00000 -0.00001 -0.00000 -0.00001 2.09616 A84 3.14175 0.00000 -0.00008 0.00013 0.00005 3.14180 A85 3.14121 0.00001 -0.00048 0.00062 0.00013 3.14134 D1 0.00690 0.00000 0.00020 0.00001 0.00021 0.00711 D2 3.12063 0.00000 0.00009 0.00005 0.00014 3.12077 D3 -0.00402 -0.00000 -0.00021 0.00001 -0.00019 -0.00422 D4 3.13466 -0.00000 -0.00050 -0.00004 -0.00054 3.13412 D5 -2.80382 0.00001 0.00009 0.00016 0.00025 -2.80356 D6 -0.72423 0.00001 0.00001 0.00027 0.00027 -0.72396 D7 1.39788 -0.00001 -0.00001 0.00011 0.00010 1.39798 D8 3.10986 0.00001 0.00001 0.00009 0.00009 3.10995 D9 -0.00049 -0.00000 0.00019 -0.00036 -0.00017 -0.00066 D10 -0.98597 -0.00001 0.00006 -0.00034 -0.00028 -0.98625 D11 1.10074 0.00000 0.00006 -0.00019 -0.00013 1.10061 D12 -3.12439 -0.00000 0.00007 -0.00022 -0.00015 -3.12453 D13 2.11699 -0.00000 -0.00017 0.00021 0.00005 2.11703 D14 -2.07949 0.00001 -0.00016 0.00036 0.00020 -2.07929 D15 -0.02143 0.00001 -0.00015 0.00033 0.00018 -0.02125 D16 -0.00470 0.00000 -0.00021 0.00054 0.00033 -0.00437 D17 -3.13887 -0.00000 -0.00000 0.00007 0.00007 -3.13880 D18 -3.11088 -0.00000 -0.00000 0.00004 0.00003 -3.11084 D19 0.03814 -0.00001 0.00021 -0.00044 -0.00023 0.03791 D20 -0.00769 -0.00000 -0.00014 -0.00002 -0.00016 -0.00785 D21 -3.11985 -0.00000 -0.00002 -0.00007 -0.00009 -3.11994 D22 0.00457 0.00000 -0.00003 0.00004 0.00001 0.00457 D23 -3.13414 0.00000 0.00020 0.00005 0.00025 -3.13389 D24 0.00559 -0.00000 -0.00011 0.00007 -0.00004 0.00555 D25 -3.14089 0.00000 -0.00006 0.00018 0.00012 -3.14077 D26 0.00752 -0.00001 0.00013 -0.00046 -0.00033 0.00719 D27 3.14134 0.00000 -0.00009 0.00004 -0.00005 3.14128 D28 -0.00831 0.00001 -0.00001 0.00024 0.00023 -0.00808 D29 3.13828 0.00000 -0.00006 0.00013 0.00007 3.13835 D30 -0.92508 0.00000 -0.00044 0.00013 -0.00031 -0.92539 D31 1.24543 0.00001 -0.00061 0.00025 -0.00036 1.24506 D32 -2.98994 0.00000 -0.00053 0.00022 -0.00031 -2.99025 D33 -2.99502 -0.00001 -0.00035 -0.00002 -0.00038 -2.99539 D34 -0.82451 -0.00000 -0.00052 0.00009 -0.00043 -0.82494 D35 1.22331 -0.00001 -0.00044 0.00006 -0.00038 1.22293 D36 1.17133 0.00000 -0.00042 0.00017 -0.00025 1.17108 D37 -2.94136 0.00001 -0.00059 0.00029 -0.00030 -2.94166 D38 -0.89354 0.00000 -0.00051 0.00026 -0.00025 -0.89379 D39 1.15934 -0.00000 0.00002 -0.00018 -0.00016 1.15918 D40 -0.92499 -0.00000 0.00005 -0.00028 -0.00023 -0.92522 D41 -3.02554 -0.00000 0.00002 -0.00023 -0.00022 -3.02575 D42 -3.07256 -0.00000 -0.00014 -0.00002 -0.00016 -3.07272 D43 1.12629 -0.00000 -0.00011 -0.00012 -0.00022 1.12607 D44 -0.97426 -0.00000 -0.00013 -0.00007 -0.00021 -0.97446 D45 -0.96628 0.00000 0.00002 -0.00012 -0.00010 -0.96637 D46 -3.05060 0.00000 0.00005 -0.00022 -0.00016 -3.05077 D47 1.13203 0.00000 0.00003 -0.00017 -0.00015 1.13188 D48 -3.09786 -0.00001 0.00000 -0.00033 -0.00033 -3.09819 D49 0.04842 -0.00000 0.00003 -0.00033 -0.00030 0.04811 D50 1.12450 -0.00001 0.00005 -0.00044 -0.00039 1.12411 D51 -2.01241 -0.00000 0.00008 -0.00044 -0.00036 -2.01277 D52 -0.98843 -0.00000 -0.00002 -0.00034 -0.00036 -0.98879 D53 2.15785 0.00000 0.00001 -0.00034 -0.00034 2.15751 D54 1.12382 -0.00000 -0.00042 -0.00009 -0.00051 1.12331 D55 -0.97896 -0.00001 -0.00046 -0.00015 -0.00061 -0.97957 D56 -3.06706 -0.00001 -0.00051 -0.00009 -0.00060 -3.06767 D57 -1.07577 0.00001 -0.00023 -0.00019 -0.00043 -1.07620 D58 3.10464 -0.00000 -0.00027 -0.00026 -0.00053 3.10410 D59 1.01653 0.00000 -0.00033 -0.00020 -0.00053 1.01601 D60 -3.12178 0.00000 -0.00020 -0.00014 -0.00034 -3.12211 D61 1.05863 -0.00000 -0.00024 -0.00021 -0.00044 1.05819 D62 -1.02947 0.00000 -0.00029 -0.00014 -0.00044 -1.02991 D63 1.92773 -0.00000 0.00026 -0.00008 0.00017 1.92791 D64 -1.24528 -0.00001 0.00013 -0.00003 0.00009 -1.24519 D65 -2.17301 0.00001 0.00020 0.00003 0.00023 -2.17277 D66 0.93717 0.00001 0.00007 0.00008 0.00015 0.93732 D67 -0.10987 -0.00000 0.00011 -0.00005 0.00006 -0.10982 D68 3.00030 -0.00000 -0.00002 -0.00000 -0.00002 3.00028 D69 -0.00216 -0.00000 0.00003 -0.00001 0.00001 -0.00215 D70 3.14117 -0.00000 0.00000 -0.00004 -0.00004 3.14113 D71 3.13493 -0.00000 0.00000 -0.00002 -0.00001 3.13492 D72 -0.00491 -0.00000 -0.00002 -0.00004 -0.00007 -0.00498 D73 3.14147 0.00000 0.00002 0.00001 0.00003 3.14150 D74 0.00824 0.00000 0.00003 0.00004 0.00007 0.00831 D75 0.00426 0.00000 0.00004 0.00001 0.00005 0.00431 D76 -3.12898 0.00000 0.00006 0.00004 0.00010 -3.12888 D77 -3.13788 0.00000 -0.00002 0.00002 0.00000 -3.13788 D78 0.00366 0.00000 0.00001 -0.00001 0.00001 0.00367 D79 0.00201 0.00000 0.00001 0.00005 0.00005 0.00206 D80 -3.13964 0.00000 0.00004 0.00002 0.00006 -3.13958 D81 -0.00082 -0.00000 -0.00004 0.00001 -0.00003 -0.00085 D82 -3.14094 -0.00000 -0.00001 0.00000 -0.00000 -3.14094 D83 3.13225 -0.00000 -0.00006 -0.00002 -0.00007 3.13218 D84 -0.00787 -0.00000 -0.00002 -0.00003 -0.00005 -0.00792 D85 0.00070 0.00000 0.00018 -0.00003 0.00015 0.00086 D86 -3.13766 0.00000 0.00051 0.00003 0.00053 -3.13712 D87 3.13917 0.00000 -0.00007 -0.00005 -0.00011 3.13905 D88 0.00080 0.00000 0.00026 0.00001 0.00027 0.00107 D89 -3.06742 0.00000 0.00325 0.00005 0.00330 -3.06411 D90 0.07506 0.00000 0.00323 0.00004 0.00327 0.07833 D91 0.07743 0.00000 0.00351 0.00007 0.00358 0.08101 D92 -3.06328 0.00000 0.00348 0.00006 0.00355 -3.05973 D93 -3.14144 0.00000 0.00002 0.00000 0.00002 -3.14142 D94 0.00180 -0.00000 -0.00000 -0.00002 -0.00002 0.00178 D95 0.00020 0.00000 -0.00001 0.00003 0.00001 0.00022 D96 -3.13974 0.00000 -0.00004 0.00001 -0.00003 -3.13977 D97 3.14089 -0.00000 0.00000 -0.00003 -0.00003 3.14086 D98 -0.00236 0.00000 0.00002 -0.00001 0.00001 -0.00235 D99 -0.00216 -0.00000 -0.00003 -0.00002 -0.00005 -0.00221 D100 3.13778 -0.00000 -0.00001 -0.00000 -0.00001 3.13776 D101 -3.13748 0.00000 0.00019 0.00001 0.00020 -3.13728 D102 0.00932 0.00000 0.00044 0.00002 0.00046 0.00978 D103 0.00324 0.00000 0.00021 0.00002 0.00023 0.00347 D104 -3.13315 0.00000 0.00047 0.00003 0.00049 -3.13265 D105 3.13814 -0.00000 -0.00015 0.00000 -0.00015 3.13799 D106 -0.00144 -0.00000 -0.00015 0.00001 -0.00014 -0.00158 D107 -0.00259 -0.00000 -0.00017 -0.00001 -0.00018 -0.00278 D108 3.14101 -0.00000 -0.00017 -0.00000 -0.00018 3.14084 D109 -0.00172 -0.00000 -0.00011 -0.00001 -0.00012 -0.00184 D110 -3.14078 0.00000 0.00002 0.00000 0.00003 -3.14075 D111 3.13475 -0.00000 -0.00036 -0.00002 -0.00038 3.13437 D112 -0.00430 -0.00000 -0.00022 -0.00001 -0.00023 -0.00454 D113 0.00044 0.00000 0.00003 -0.00001 0.00002 0.00046 D114 -3.14003 -0.00000 0.00007 -0.00002 0.00005 -3.13998 D115 3.13999 0.00000 0.00003 -0.00001 0.00002 3.14001 D116 -0.00048 0.00000 0.00007 -0.00002 0.00005 -0.00043 D117 -0.00049 -0.00000 -0.00004 -0.00000 -0.00004 -0.00053 D118 -3.14118 -0.00000 0.00003 -0.00002 0.00001 -3.14117 D119 3.13857 -0.00000 -0.00017 -0.00002 -0.00019 3.13838 D120 -0.00212 -0.00000 -0.00010 -0.00004 -0.00014 -0.00226 D121 0.00113 0.00000 0.00008 0.00001 0.00009 0.00122 D122 -3.14137 0.00000 0.00001 0.00003 0.00004 -3.14133 D123 -3.14158 0.00000 0.00004 0.00002 0.00006 -3.14152 D124 -0.00089 0.00000 -0.00003 0.00004 0.00001 -0.00088 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.011839 0.000006 NO RMS Displacement 0.001911 0.000004 NO Predicted change in Energy=-8.306218D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763840 -1.595334 2.560263 2 9 0 -3.572913 -1.271868 1.666668 3 9 0 -6.949766 -1.307271 -1.571847 4 8 0 -0.925855 0.488538 -1.188932 5 7 0 -2.337339 2.045334 0.856427 6 7 0 1.552274 -0.731098 0.280674 7 7 0 -2.056159 2.825452 -0.210755 8 7 0 -3.814786 3.660054 0.926346 9 7 0 8.536299 1.811898 -1.369492 10 6 0 -1.598736 -0.113411 -0.111037 11 6 0 -0.842101 -1.436719 0.230956 12 6 0 -1.565898 0.843236 1.104503 13 6 0 -3.048985 -0.441160 -0.492646 14 6 0 -0.676058 -2.318570 -1.009677 15 6 0 0.497109 -1.198503 0.876963 16 6 0 -3.964482 -0.998681 0.401625 17 6 0 -3.519514 -0.192911 -1.784459 18 6 0 2.634646 -0.650782 1.128924 19 6 0 -5.275796 -1.298821 0.070707 20 6 0 -4.827247 -0.476919 -2.166952 21 6 0 -3.387414 2.555121 1.518526 22 6 0 2.389175 -1.078307 2.411179 23 6 0 -5.684882 -1.026048 -1.226362 24 6 0 3.909301 -0.131192 0.612314 25 6 0 -2.972399 3.777145 -0.126655 26 6 0 5.071693 -0.109787 1.398953 27 6 0 3.974806 0.359401 -0.700716 28 6 0 6.261827 0.388543 0.895513 29 6 0 5.160032 0.859802 -1.215977 30 6 0 6.313188 0.878014 -0.418610 31 6 0 7.538571 1.392588 -0.942626 32 1 0 -1.464104 -1.965758 0.959382 33 1 0 -0.528880 1.131701 1.294205 34 1 0 -1.974478 0.369138 1.996630 35 1 0 -0.042218 -1.822150 -1.745966 36 1 0 -1.646942 -2.529406 -1.465232 37 1 0 -0.212493 -3.269180 -0.733430 38 1 0 -1.187033 1.430266 -1.201284 39 1 0 -2.826330 0.228725 -2.503466 40 1 0 -5.949719 -1.729609 0.801521 41 1 0 -5.179101 -0.279694 -3.173277 42 1 0 -3.794097 2.101410 2.411611 43 1 0 3.058588 -1.114229 3.258708 44 1 0 -3.024833 4.579655 -0.849735 45 1 0 5.054457 -0.489787 2.414973 46 1 0 3.078491 0.343201 -1.310317 47 1 0 7.153968 0.399306 1.512451 48 1 0 5.198665 1.237914 -2.232092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439659 0.000000 3 F 8.755400 4.678927 0.000000 4 O 4.610212 4.273218 6.297544 0.000000 5 N 5.076892 3.631386 6.197658 2.932472 0.000000 6 N 2.562237 5.336755 8.720579 3.128638 4.813434 7 N 5.930791 4.755343 6.548234 2.774092 1.351490 8 N 7.159093 4.993038 6.383055 4.783182 2.189762 9 N 9.352183 12.859273 15.798366 9.555953 11.101586 10 C 3.861827 2.898212 5.673869 1.406047 2.478246 11 C 2.833704 3.089625 6.369492 2.393682 3.840787 12 C 3.673355 2.969478 6.385418 2.407345 1.449725 13 C 5.018965 2.372174 4.138951 2.420090 2.917035 14 C 3.916739 4.080462 6.379512 2.823896 5.028504 15 C 1.749892 4.146577 7.839927 3.023054 4.307783 16 C 5.231896 1.352143 3.591899 3.738307 3.481446 17 C 6.260233 3.616251 3.612981 2.747015 3.658081 18 C 2.537878 6.261685 9.979283 4.398599 5.662501 19 C 6.539344 2.334015 2.345257 4.868606 4.520537 20 C 7.406596 4.111196 2.355573 4.136362 4.658565 21 C 5.961913 3.834344 6.095804 4.202424 1.341982 22 C 1.712091 6.011510 10.155429 5.138602 5.874889 23 C 7.499909 3.590328 1.341036 4.994368 4.997744 24 C 3.978963 7.641750 11.138809 5.196853 6.619469 25 C 7.074076 5.391582 6.615083 4.016430 2.090197 26 C 4.702456 8.726473 12.440865 6.559400 7.735156 27 C 4.976473 8.076733 11.085258 4.926613 6.716415 28 C 6.077419 10.003687 13.546580 7.484496 8.757404 29 C 6.293980 9.440232 12.307317 6.097260 7.868348 30 C 6.766565 10.329829 13.491159 7.290324 8.821562 31 C 8.191147 11.720615 14.751172 8.516131 10.059635 32 H 2.768351 2.329982 6.077270 3.305833 4.106336 33 H 3.272728 3.896410 7.442487 2.595614 2.072896 34 H 3.416902 2.314470 6.348060 3.355842 2.059457 35 H 4.386887 4.941122 6.928899 2.535819 5.195908 36 H 4.784242 3.885816 5.442878 3.115172 5.176389 37 H 3.821439 4.587172 7.067027 3.851858 5.940259 38 H 5.206668 4.606419 6.390659 0.977353 2.436326 39 H 6.469765 4.494350 4.497769 2.325362 3.850722 40 H 6.941404 2.570450 2.609853 5.841343 5.225180 41 H 8.361994 5.195124 2.599183 4.755829 5.451595 42 H 5.870503 3.461627 6.119256 4.877712 2.131639 43 H 2.446457 6.821748 11.114795 6.182730 6.698494 44 H 8.007035 6.393198 7.112134 4.610639 3.131520 45 H 4.433140 8.695006 12.675345 7.050488 7.968346 46 H 4.908861 7.464051 10.166533 4.008821 6.076450 47 H 6.775709 10.857374 14.537558 8.519916 9.655293 48 H 7.117699 9.921689 12.429733 6.257755 8.184267 6 7 8 9 10 6 N 0.000000 7 N 5.090318 0.000000 8 N 6.964512 2.254402 0.000000 9 N 7.613573 10.703743 12.697868 0.000000 10 C 3.234786 2.975919 4.497341 10.392760 0.000000 11 C 2.496678 4.453667 5.941172 10.053325 1.562243 12 C 3.588901 2.428877 3.608837 10.445733 1.547188 13 C 4.674791 3.425774 4.406807 11.834862 1.535014 14 C 3.024986 5.385529 7.024510 10.102365 2.553745 15 C 1.298999 4.888202 6.496188 8.873423 2.558542 16 C 5.524565 4.317488 4.690582 12.934672 2.577455 17 C 5.502495 3.705195 4.720275 12.228413 2.548734 18 C 1.377500 5.990208 7.760123 6.865595 4.443849 19 C 6.854847 5.239744 5.239953 14.231118 3.867686 20 C 6.837672 4.734057 5.263850 13.581568 3.844763 21 C 6.060695 2.199030 1.324463 12.290971 3.602209 22 C 2.315169 6.471079 7.946441 7.773924 4.816226 23 C 7.398282 5.388241 5.485523 14.502290 4.332833 24 C 2.454679 6.708644 8.610092 5.395578 5.555360 25 C 6.400221 1.323740 1.353564 11.741251 4.125969 26 C 3.744715 7.874838 9.664604 4.833286 6.839204 27 C 2.832133 6.534065 8.615067 4.833656 5.624558 28 C 4.879704 8.737919 10.594425 3.511326 7.940627 29 C 4.217445 7.546367 9.642526 3.511301 6.917296 30 C 5.073908 8.595445 10.588886 2.592015 7.979728 31 C 6.468559 9.728698 11.727453 1.163399 9.297847 32 H 3.329198 4.967438 6.097258 10.940859 2.143621 33 H 2.971273 2.732449 4.162339 9.472878 2.160926 34 H 4.073451 3.303438 3.919486 11.130533 2.194607 35 H 2.800012 5.292734 7.171337 9.324108 2.831171 36 H 4.064122 5.515041 6.980588 11.070434 2.770054 37 H 3.253409 6.388805 7.984088 10.137224 3.502559 38 H 3.790975 1.919133 4.050166 9.732272 1.934186 39 H 5.276823 3.548617 4.951230 11.528298 2.710675 40 H 7.586053 6.077261 5.798448 15.069847 4.730319 41 H 7.579245 5.307659 5.847211 13.990733 4.714231 42 H 6.414645 3.228230 2.153094 12.900357 4.011084 43 H 3.359235 7.329317 8.687747 7.745178 5.835022 44 H 7.101536 2.103295 2.150384 11.899176 4.960271 45 H 4.108375 8.273217 9.904578 5.634106 7.126525 46 H 2.452490 5.808204 7.970034 5.652278 4.850074 47 H 5.845859 9.678949 11.458165 3.494546 8.916749 48 H 4.846356 7.696658 9.853161 3.494759 7.247732 11 12 13 14 15 11 C 0.000000 12 C 2.546598 0.000000 13 C 2.526871 2.529843 0.000000 14 C 1.531143 3.906224 3.069653 0.000000 15 C 1.505841 2.911438 3.876104 2.488028 0.000000 16 C 3.157573 3.104819 1.395952 3.814132 4.491288 17 C 3.574562 3.638175 1.397070 3.633724 4.922158 18 C 3.675842 4.458391 5.914143 4.279707 2.220933 19 C 4.438733 4.406868 2.451863 4.833705 5.829798 20 C 4.748954 4.804334 2.442702 4.686505 6.175344 21 C 4.906246 2.533750 3.624507 6.123408 5.439744 22 C 3.914457 4.587192 6.197721 4.757747 2.438889 23 C 5.073948 5.088534 2.797925 5.177439 6.532284 24 C 4.942232 5.582971 7.052288 5.333010 3.585003 25 C 5.643619 3.478767 4.234846 6.573481 6.148318 26 C 6.172352 6.712121 8.344662 6.611874 4.731236 27 C 5.224620 5.847419 7.072329 5.375642 4.124380 28 C 7.364714 7.843704 9.450218 7.687162 5.979216 29 C 6.587353 7.114986 8.342882 6.648651 5.509978 30 C 7.548383 8.025028 9.454945 7.708247 6.310087 31 C 8.922888 9.347934 10.754602 9.014285 7.720546 32 H 1.094246 2.814581 2.635267 2.150042 2.107565 33 H 2.797390 1.092980 3.466650 4.151373 2.580037 34 H 2.767853 1.089769 2.829778 4.236455 3.133672 35 H 2.167161 4.189397 3.538163 1.091013 2.749466 36 H 2.172277 4.240852 2.696743 1.092977 3.442984 37 H 2.164337 4.703367 4.012650 1.093098 2.717463 38 H 3.223336 2.409314 2.733363 3.788348 3.750449 39 H 3.766687 3.870885 2.131131 3.652915 4.950709 40 H 5.147727 5.092074 3.427714 5.607032 6.469109 41 H 5.633568 5.711008 3.427718 5.395886 7.033351 42 H 5.097832 2.873396 3.931229 6.400281 5.626635 43 H 4.948399 5.464260 7.199175 5.798028 3.498712 44 H 6.490683 4.461879 5.033555 7.288884 6.983743 45 H 6.358931 6.879199 8.609436 6.921811 4.861807 46 H 4.573257 5.258492 6.231354 4.612163 3.718141 47 H 8.303634 8.740684 10.432020 8.663561 6.875362 48 H 7.050611 7.553009 8.594690 6.975332 6.140600 16 17 18 19 20 16 C 0.000000 17 C 2.371966 0.000000 18 C 6.648194 6.824304 0.000000 19 C 1.385329 2.783739 8.007176 0.000000 20 C 2.759382 1.391807 8.159220 2.425662 0.000000 21 C 3.769613 4.298702 6.833360 4.529352 4.984891 22 C 6.664353 7.300679 1.373759 8.017370 8.567245 23 C 2.368727 2.386296 8.654637 1.387135 1.386287 24 C 7.924228 7.806127 1.470240 9.274843 9.174482 25 C 4.906304 4.336934 7.254100 5.577636 5.069550 26 C 9.134400 9.162416 2.510935 10.499932 10.528033 27 C 8.129688 7.592390 2.482757 9.429657 8.962445 28 C 10.331781 10.158492 3.780360 11.689493 11.536692 29 C 9.451314 8.761614 3.762712 10.734138 10.121112 30 C 10.479755 9.984711 4.273611 11.801804 11.357897 31 C 11.825625 11.202845 5.702207 13.133108 12.566124 32 H 2.738288 3.859580 4.307859 3.970333 4.827145 33 H 4.139878 4.491844 3.634894 5.471526 5.748324 34 H 2.893974 4.123066 4.799705 4.170128 5.117570 35 H 4.546911 3.840246 4.099109 5.564577 4.988324 36 H 3.346530 3.011252 5.347043 4.128199 3.849604 37 H 4.530003 4.637292 4.293084 5.492357 5.581009 38 H 4.022850 2.900908 4.936178 5.077781 4.221496 39 H 3.352830 1.084091 6.617404 3.867771 2.148219 40 H 2.152984 3.867122 8.658082 1.083439 3.411892 41 H 3.843458 2.165774 8.927558 3.401677 1.084154 42 H 3.698600 4.790230 7.109752 4.385981 5.355223 43 H 7.582861 8.339891 2.220471 8.925210 9.593244 44 H 5.793675 4.888334 7.956271 6.361644 5.527449 45 H 9.254933 9.551771 2.745055 10.623758 10.892303 46 H 7.371218 6.636708 2.671122 8.625403 7.994192 47 H 11.260915 11.186758 4.655540 12.627798 12.564047 48 H 9.792961 8.846145 4.630097 11.020537 10.171716 21 22 23 24 25 21 C 0.000000 22 C 6.882413 0.000000 23 C 5.063353 8.855779 0.000000 24 C 7.828126 2.538450 9.809681 0.000000 25 C 2.090981 7.665670 5.624730 7.948520 0.000000 26 C 8.869754 3.026308 11.110163 1.403715 9.063286 27 C 7.996781 3.776920 9.772684 1.403218 7.763645 28 C 9.909089 4.409799 12.215861 2.425841 9.889306 29 C 9.132932 4.958849 11.007665 2.426735 8.708269 30 C 10.033288 5.218504 12.175040 2.803564 9.732026 31 C 11.259925 6.623414 13.445818 4.232179 10.808904 32 H 4.944705 4.212249 4.845152 5.688547 6.036171 33 H 3.201197 3.827115 6.131353 4.664475 3.871435 34 H 2.646411 4.616104 5.108945 6.065107 4.137475 35 H 6.403729 4.873071 5.722187 4.902583 6.523820 36 H 6.146908 5.781219 4.315333 6.398396 6.581886 37 H 7.005277 4.632188 5.934784 5.352306 7.591835 38 H 3.674825 5.668517 5.124915 5.630267 3.138503 39 H 4.680102 7.284474 3.372947 7.430097 4.273389 40 H 5.043651 8.517767 2.162740 9.989546 6.328530 41 H 5.767091 9.439425 2.145539 9.846411 5.532575 42 H 1.081131 6.952945 5.156637 8.219752 3.150567 43 H 7.618615 1.080606 9.827100 2.948471 8.471070 44 H 3.136696 8.482781 6.216238 8.509517 1.081487 45 H 9.018884 2.729487 11.352545 2.165537 9.439121 46 H 7.396139 4.042941 8.870095 2.147511 7.057358 47 H 10.759568 5.068955 13.204877 3.408744 10.799989 48 H 9.461656 5.900685 11.161927 3.409920 8.811745 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.384992 2.789132 0.000000 29 C 2.790299 1.385877 2.427844 0.000000 30 C 2.412591 2.411757 1.403260 1.402104 0.000000 31 C 3.718281 3.718389 2.452945 2.452760 1.428616 32 H 6.808413 6.143617 8.076931 7.522974 8.394770 33 H 5.737481 4.985914 6.842874 6.224038 7.057760 34 H 7.087674 6.532209 8.309606 7.839823 8.647413 35 H 6.242979 4.689157 7.183700 5.876832 7.031638 36 H 7.694036 6.366612 8.754209 7.608137 8.721789 37 H 6.515478 5.540862 7.612438 6.793038 7.738400 38 H 6.950155 5.295461 7.808153 6.372666 7.561142 39 H 8.816022 7.037218 9.704287 8.114053 9.396753 40 H 11.155819 10.252653 12.394243 11.584555 12.596321 41 H 11.225549 9.503474 12.161267 10.584288 11.874392 42 H 9.193318 8.548510 10.312810 9.740503 10.567121 43 H 2.918936 4.322972 4.254851 5.323126 5.299446 44 H 9.622952 8.174820 10.336989 8.997969 10.054185 45 H 1.084893 3.405038 2.130250 3.875091 3.388875 46 H 3.393847 1.084092 3.873160 2.146762 3.397709 47 H 2.146607 3.873857 1.084732 3.410595 2.159877 48 H 3.875166 2.148191 3.410815 1.084873 2.158797 31 32 33 34 35 31 C 0.000000 32 H 9.795115 0.000000 33 H 8.375872 3.252845 0.000000 34 H 10.009235 2.605400 1.778949 0.000000 35 H 8.273346 3.059622 4.266698 4.747883 0.000000 36 H 10.001441 2.495973 4.718926 4.526956 1.775997 37 H 9.047367 2.476095 4.855837 4.878030 1.774294 38 H 8.729518 4.034627 2.598032 3.460161 3.490772 39 H 10.546182 4.320038 4.529453 4.582165 3.539939 40 H 13.954359 4.494601 6.149418 4.651405 6.434037 41 H 13.019659 5.807141 6.601136 6.117069 5.550132 42 H 11.839877 4.907106 3.584770 2.546367 6.837862 43 H 6.633671 5.144584 4.666197 5.396756 5.929832 44 H 11.034107 6.967869 4.765988 5.189748 7.119151 45 H 4.581226 6.840239 5.921063 7.093567 6.713024 46 H 4.596599 5.578350 4.518671 6.038962 3.823265 47 H 2.676179 8.953802 7.720763 9.141327 8.205926 48 H 2.676155 8.052422 6.726873 8.372028 6.088281 36 37 38 39 40 36 H 0.000000 37 H 1.772130 0.000000 38 H 3.995021 4.822179 0.000000 39 H 3.174299 4.711741 2.413850 0.000000 40 H 4.928665 6.135317 6.056337 4.951118 0.000000 41 H 4.522695 6.289442 4.769626 2.498534 4.300596 42 H 6.409730 7.180696 4.505577 5.348037 4.681432 43 H 6.816183 5.592937 6.662678 8.344964 9.357674 44 H 7.267473 8.338284 3.663297 4.658843 7.147616 45 H 8.007795 6.736336 7.464590 9.317408 11.190723 46 H 5.532232 4.920637 4.403214 6.025248 9.500788 47 H 9.741662 8.530329 8.831734 10.759323 13.294522 48 H 7.851313 7.200036 6.471221 8.092753 11.928767 41 42 43 44 45 41 H 0.000000 42 H 6.227268 0.000000 43 H 10.484579 7.616902 0.000000 44 H 5.801120 4.167714 9.290189 0.000000 45 H 11.661835 9.220152 2.255063 10.081293 0.000000 46 H 8.488018 8.011024 4.795882 7.443805 4.298382 47 H 13.210666 11.116014 4.702376 11.254475 2.452137 48 H 10.530289 10.157724 6.345187 8.983543 4.959935 46 47 48 46 H 0.000000 47 H 4.957890 0.000000 48 H 2.478975 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743438 0.0623742 0.0594919 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8914673288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000035 0.000103 -0.000054 Rot= 1.000000 0.000041 0.000010 -0.000010 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1558 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1485 494. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943222 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003236 0.000000738 0.000027815 2 9 -0.000006789 -0.000005060 0.000002720 3 9 -0.000001606 0.000002272 -0.000003026 4 8 -0.000017252 0.000000843 -0.000000441 5 7 0.000001192 -0.000003211 -0.000001195 6 7 -0.000019683 -0.000002029 0.000009519 7 7 -0.000004089 -0.000003099 -0.000008073 8 7 0.000022737 0.000016699 0.000022876 9 7 0.000000614 0.000000920 0.000001365 10 6 0.000026562 -0.000010324 -0.000008904 11 6 -0.000001495 -0.000002605 -0.000010122 12 6 0.000012567 0.000019122 0.000019314 13 6 -0.000006358 -0.000000017 0.000005834 14 6 -0.000005855 0.000006551 -0.000009070 15 6 0.000011543 0.000014542 -0.000032568 16 6 0.000005606 0.000003698 -0.000006196 17 6 -0.000007021 0.000001283 -0.000005507 18 6 0.000020916 -0.000000784 0.000009715 19 6 -0.000006803 0.000000127 -0.000000331 20 6 0.000006170 0.000004190 0.000002455 21 6 -0.000015809 -0.000008783 -0.000011730 22 6 -0.000011621 -0.000007131 -0.000015273 23 6 0.000000724 -0.000000026 0.000005932 24 6 -0.000006582 -0.000002552 0.000002230 25 6 -0.000008234 -0.000008315 -0.000003169 26 6 0.000002023 -0.000000868 -0.000001197 27 6 -0.000000308 -0.000002855 0.000004254 28 6 -0.000002738 -0.000002120 0.000001133 29 6 0.000001965 0.000002315 -0.000001870 30 6 0.000000353 0.000001192 -0.000002138 31 6 -0.000001010 -0.000002994 -0.000003280 32 1 -0.000000971 0.000000119 -0.000001646 33 1 -0.000001930 -0.000000987 0.000008341 34 1 0.000003879 -0.000004981 -0.000003277 35 1 0.000003076 -0.000000961 -0.000002579 36 1 -0.000002355 0.000004445 0.000006322 37 1 0.000002184 -0.000000993 0.000000827 38 1 0.000007829 -0.000001550 0.000004113 39 1 0.000000004 0.000000343 0.000001739 40 1 -0.000000299 0.000000092 -0.000001152 41 1 -0.000003520 0.000002038 0.000000107 42 1 -0.000002165 -0.000005016 -0.000002457 43 1 0.000004167 -0.000002529 -0.000001695 44 1 0.000001314 0.000001286 0.000002839 45 1 0.000002525 -0.000001705 -0.000001240 46 1 -0.000000647 0.000001116 -0.000001117 47 1 -0.000000415 -0.000002432 -0.000000073 48 1 0.000000843 -0.000000004 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032568 RMS 0.000007929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022224 RMS 0.000004545 Search for a local minimum. Step number 15 out of a maximum of 288 All quantities 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 DE= -7.17D-08 DEPred=-8.31D-08 R= 8.63D-01 Trust test= 8.63D-01 RLast= 7.37D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00085 0.00214 0.00337 0.00495 0.00715 Eigenvalues --- 0.00907 0.01036 0.01436 0.01485 0.01636 Eigenvalues --- 0.01772 0.01803 0.01928 0.02032 0.02051 Eigenvalues --- 0.02116 0.02123 0.02153 0.02164 0.02165 Eigenvalues --- 0.02174 0.02184 0.02200 0.02203 0.02222 Eigenvalues --- 0.02232 0.02263 0.02267 0.02273 0.02298 Eigenvalues --- 0.02497 0.02536 0.02695 0.02841 0.03689 Eigenvalues --- 0.04145 0.04653 0.04913 0.05008 0.05294 Eigenvalues --- 0.05413 0.05589 0.05593 0.05738 0.06158 Eigenvalues --- 0.07383 0.07654 0.08638 0.09328 0.12507 Eigenvalues --- 0.15300 0.15481 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16009 0.16014 0.16073 0.16477 0.17240 Eigenvalues --- 0.17917 0.19885 0.20487 0.22061 0.22356 Eigenvalues --- 0.22963 0.23128 0.23350 0.23493 0.23621 Eigenvalues --- 0.23963 0.24035 0.24508 0.24755 0.24972 Eigenvalues --- 0.25016 0.25036 0.25317 0.25538 0.25820 Eigenvalues --- 0.26418 0.26840 0.27986 0.29214 0.29931 Eigenvalues --- 0.30795 0.31891 0.32363 0.33726 0.34464 Eigenvalues --- 0.34492 0.34610 0.34739 0.34848 0.35110 Eigenvalues --- 0.35413 0.35427 0.35432 0.35500 0.35521 Eigenvalues --- 0.35542 0.35583 0.35785 0.35815 0.35861 Eigenvalues --- 0.36000 0.39652 0.41195 0.41421 0.42220 Eigenvalues --- 0.42813 0.43886 0.45107 0.45174 0.45603 Eigenvalues --- 0.46557 0.46767 0.47195 0.47301 0.47545 Eigenvalues --- 0.47978 0.48018 0.48130 0.48818 0.51715 Eigenvalues --- 0.52843 0.54490 0.55001 0.56987 0.58143 Eigenvalues --- 0.60858 0.63925 1.25594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.95520336D-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: 1.01337 0.22073 -0.24952 0.03662 -0.02120 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033674 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30682 0.00002 0.00001 0.00007 0.00009 3.30690 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23539 R3 2.55518 0.00000 0.00001 0.00001 0.00001 2.55519 R4 2.53419 0.00000 -0.00000 0.00000 0.00000 2.53419 R5 2.65704 -0.00001 0.00000 -0.00002 -0.00002 2.65702 R6 1.84693 -0.00000 0.00000 -0.00001 -0.00001 1.84692 R7 2.55395 0.00000 -0.00000 0.00000 0.00000 2.55395 R8 2.73958 -0.00000 -0.00001 -0.00001 -0.00001 2.73957 R9 2.53598 0.00000 -0.00000 0.00000 -0.00000 2.53598 R10 2.45475 -0.00002 -0.00001 -0.00003 -0.00004 2.45472 R11 2.60310 0.00001 0.00001 0.00002 0.00003 2.60313 R12 2.50151 -0.00000 -0.00000 0.00000 0.00000 2.50151 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 -0.00000 -0.00000 -0.00000 2.55786 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95221 -0.00001 -0.00003 -0.00006 -0.00009 2.95212 R17 2.92376 0.00001 0.00002 0.00003 0.00005 2.92381 R18 2.90076 0.00002 -0.00000 0.00004 0.00004 2.90079 R19 2.89344 -0.00000 0.00002 0.00000 0.00002 2.89346 R20 2.84563 0.00000 0.00001 0.00001 0.00003 2.84565 R21 2.06782 -0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 0.00000 2.06544 R23 2.05937 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00001 -0.00000 0.00000 0.00000 2.63797 R25 2.64008 0.00000 0.00000 0.00001 0.00001 2.64009 R26 2.06172 0.00000 -0.00000 0.00000 0.00000 2.06172 R27 2.06543 -0.00000 -0.00000 -0.00001 -0.00001 2.06542 R28 2.06566 0.00000 -0.00000 0.00001 0.00000 2.06566 R29 2.61789 0.00001 0.00000 0.00001 0.00001 2.61790 R30 2.63013 -0.00000 -0.00000 -0.00001 -0.00001 2.63013 R31 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R32 2.59603 -0.00001 -0.00000 -0.00001 -0.00001 2.59601 R33 2.77835 -0.00000 0.00000 -0.00001 -0.00001 2.77834 R34 2.62131 -0.00000 -0.00000 -0.00001 -0.00001 2.62130 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61970 -0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 -0.00000 -0.00000 -0.00000 2.04304 R39 2.04205 0.00000 -0.00000 0.00000 0.00000 2.04205 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61726 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 -0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 -0.00000 0.00000 0.00000 2.65178 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56325 -0.00001 -0.00001 -0.00002 -0.00003 1.56323 A2 1.86953 0.00000 0.00003 -0.00002 0.00001 1.86954 A3 2.09791 -0.00000 -0.00001 0.00000 -0.00000 2.09791 A4 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00001 2.27437 A6 1.95688 0.00000 -0.00001 0.00001 0.00001 1.95689 A7 1.79345 -0.00000 -0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87410 0.00000 -0.00001 0.00002 0.00001 1.87411 A10 1.90437 0.00000 0.00001 -0.00001 -0.00000 1.90437 A11 1.93153 -0.00000 -0.00001 0.00000 -0.00000 1.93153 A12 1.91929 -0.00000 0.00000 0.00002 0.00002 1.91930 A13 1.90831 0.00000 0.00003 0.00003 0.00005 1.90836 A14 1.92558 -0.00000 -0.00002 -0.00005 -0.00007 1.92551 A15 1.94228 -0.00000 0.00002 0.00002 0.00004 1.94232 A16 1.97213 -0.00000 -0.00002 -0.00001 -0.00003 1.97210 A17 1.85454 0.00000 0.00003 -0.00001 0.00002 1.85456 A18 1.92013 0.00001 -0.00002 0.00005 0.00003 1.92016 A19 1.89924 -0.00000 -0.00002 -0.00002 -0.00004 1.89920 A20 1.87175 -0.00000 0.00001 -0.00002 -0.00002 1.87174 A21 1.94654 -0.00002 -0.00000 -0.00005 -0.00005 1.94649 A22 1.89203 0.00000 -0.00000 0.00002 0.00001 1.89204 A23 1.87686 0.00001 0.00000 0.00004 0.00004 1.87691 A24 1.89619 0.00001 0.00001 0.00006 0.00007 1.89627 A25 1.94573 -0.00000 -0.00001 -0.00005 -0.00006 1.94567 A26 1.90547 -0.00000 0.00000 -0.00002 -0.00002 1.90545 A27 2.14793 0.00001 0.00000 0.00003 0.00003 2.14796 A28 2.10613 -0.00001 -0.00001 -0.00001 -0.00002 2.10612 A29 2.02911 -0.00001 0.00000 -0.00002 -0.00001 2.02910 A30 1.92598 0.00001 -0.00001 0.00003 0.00002 1.92600 A31 1.93103 -0.00001 0.00001 -0.00006 -0.00005 1.93098 A32 1.91993 -0.00000 -0.00003 -0.00003 -0.00005 1.91988 A33 1.89922 0.00000 0.00001 0.00004 0.00005 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 0.00000 1.89639 A35 1.89050 0.00001 0.00001 0.00002 0.00003 1.89054 A36 1.98161 -0.00000 0.00001 -0.00000 0.00000 1.98161 A37 2.10873 -0.00001 -0.00001 -0.00003 -0.00004 2.10869 A38 2.19247 0.00001 0.00000 0.00003 0.00003 2.19251 A39 2.08303 0.00001 0.00000 0.00002 0.00002 2.08305 A40 2.04186 -0.00001 -0.00000 -0.00003 -0.00003 2.04182 A41 2.15830 0.00000 -0.00000 0.00001 0.00001 2.15831 A42 2.13448 0.00000 -0.00001 0.00001 -0.00000 2.13448 A43 2.05672 -0.00000 -0.00000 -0.00001 -0.00001 2.05671 A44 2.09196 -0.00000 0.00001 0.00001 0.00001 2.09197 A45 2.00009 -0.00000 0.00000 -0.00001 -0.00001 2.00008 A46 2.07768 -0.00000 0.00001 -0.00001 0.00000 2.07768 A47 2.20542 0.00001 -0.00001 0.00002 0.00001 2.20543 A48 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 0.00000 0.00000 2.11042 A50 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06650 0.00000 0.00000 0.00001 0.00001 2.06651 A52 2.12105 0.00000 -0.00000 0.00001 0.00001 2.12106 A53 2.09563 -0.00000 0.00000 -0.00002 -0.00002 2.09561 A54 1.92709 0.00000 -0.00000 0.00000 0.00000 1.92710 A55 2.14418 -0.00000 0.00000 -0.00001 -0.00001 2.14417 A56 2.21188 0.00000 0.00000 0.00000 0.00001 2.21189 A57 1.92292 0.00001 0.00000 0.00003 0.00003 1.92295 A58 2.10570 -0.00000 0.00001 0.00001 0.00002 2.10572 A59 2.25457 -0.00001 -0.00001 -0.00004 -0.00005 2.25452 A60 2.06898 0.00000 -0.00000 0.00001 0.00001 2.06899 A61 2.08495 -0.00000 0.00000 -0.00001 -0.00001 2.08494 A62 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12516 0.00001 -0.00001 0.00002 0.00001 2.12517 A64 2.08613 -0.00001 0.00001 -0.00001 -0.00001 2.08612 A65 2.07190 -0.00000 0.00000 -0.00001 -0.00000 2.07190 A66 2.00203 0.00000 -0.00000 0.00000 0.00000 2.00204 A67 2.12300 -0.00000 -0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 -0.00000 0.00000 -0.00000 0.00000 2.15814 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10171 0.00000 -0.00000 0.00001 0.00001 2.10172 A71 2.07157 -0.00000 0.00000 -0.00001 -0.00001 2.07156 A72 2.11071 0.00000 -0.00000 0.00001 0.00000 2.11071 A73 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-0.00003 -0.00007 -3.12219 D61 1.05819 -0.00000 -0.00006 -0.00006 -0.00012 1.05807 D62 -1.02991 -0.00000 -0.00007 -0.00002 -0.00009 -1.03000 D63 1.92791 -0.00000 0.00010 -0.00019 -0.00009 1.92782 D64 -1.24519 -0.00000 0.00009 -0.00013 -0.00004 -1.24523 D65 -2.17277 -0.00000 0.00009 -0.00013 -0.00004 -2.17281 D66 0.93732 -0.00000 0.00008 -0.00007 0.00001 0.93733 D67 -0.10982 0.00000 0.00006 -0.00015 -0.00008 -0.10990 D68 3.00028 0.00000 0.00005 -0.00009 -0.00003 3.00024 D69 -0.00215 -0.00000 0.00000 -0.00004 -0.00004 -0.00219 D70 3.14113 -0.00000 -0.00000 -0.00003 -0.00003 3.14110 D71 3.13492 -0.00000 0.00000 -0.00004 -0.00004 3.13488 D72 -0.00498 -0.00000 -0.00001 -0.00003 -0.00003 -0.00501 D73 3.14150 0.00000 0.00000 0.00004 0.00004 3.14154 D74 0.00831 0.00000 0.00001 0.00004 0.00004 0.00835 D75 0.00431 0.00000 0.00001 0.00003 0.00004 0.00435 D76 -3.12888 0.00000 0.00001 0.00003 0.00004 -3.12883 D77 -3.13788 0.00000 -0.00000 0.00002 0.00001 -3.13786 D78 0.00367 0.00000 0.00000 0.00001 0.00001 0.00368 D79 0.00206 0.00000 0.00001 0.00001 0.00001 0.00207 D80 -3.13958 -0.00000 0.00001 -0.00001 0.00000 -3.13958 D81 -0.00085 -0.00000 -0.00001 -0.00002 -0.00003 -0.00087 D82 -3.14094 -0.00000 -0.00000 -0.00001 -0.00001 -3.14095 D83 3.13218 -0.00000 -0.00001 -0.00002 -0.00003 3.13215 D84 -0.00792 -0.00000 -0.00000 -0.00001 -0.00001 -0.00793 D85 0.00086 -0.00000 -0.00002 -0.00002 -0.00004 0.00082 D86 -3.13712 -0.00000 0.00005 0.00003 0.00008 -3.13704 D87 3.13905 -0.00000 -0.00003 -0.00007 -0.00010 3.13895 D88 0.00107 -0.00000 0.00005 -0.00002 0.00002 0.00109 D89 -3.06411 -0.00000 0.00042 -0.00002 0.00040 -3.06371 D90 0.07833 -0.00000 0.00041 0.00000 0.00041 0.07874 D91 0.08101 0.00000 0.00043 0.00004 0.00047 0.08148 D92 -3.05973 0.00000 0.00042 0.00006 0.00048 -3.05926 D93 -3.14142 -0.00000 0.00001 -0.00001 -0.00001 -3.14143 D94 0.00178 0.00000 -0.00000 0.00001 0.00001 0.00178 D95 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D96 -3.13977 0.00000 -0.00001 0.00002 0.00001 -3.13976 D97 3.14086 0.00000 -0.00001 0.00002 0.00001 3.14087 D98 -0.00235 0.00000 0.00000 -0.00000 0.00000 -0.00235 D99 -0.00221 0.00000 -0.00001 0.00001 -0.00000 -0.00221 D100 3.13776 -0.00000 -0.00000 -0.00001 -0.00001 3.13775 D101 -3.13728 0.00000 0.00002 0.00002 0.00004 -3.13724 D102 0.00978 0.00000 0.00006 0.00002 0.00007 0.00986 D103 0.00347 0.00000 0.00003 -0.00000 0.00003 0.00350 D104 -3.13265 0.00000 0.00007 -0.00000 0.00006 -3.13259 D105 3.13799 -0.00000 -0.00002 -0.00001 -0.00003 3.13797 D106 -0.00158 0.00000 -0.00002 -0.00001 -0.00003 -0.00160 D107 -0.00278 0.00000 -0.00003 0.00001 -0.00002 -0.00279 D108 3.14084 0.00000 -0.00003 0.00001 -0.00002 3.14082 D109 -0.00184 -0.00000 -0.00002 -0.00000 -0.00002 -0.00186 D110 -3.14075 0.00000 0.00000 0.00000 0.00001 -3.14075 D111 3.13437 -0.00000 -0.00005 -0.00000 -0.00005 3.13432 D112 -0.00454 0.00000 -0.00003 0.00000 -0.00003 -0.00456 D113 0.00046 -0.00000 0.00001 -0.00001 0.00000 0.00046 D114 -3.13998 -0.00000 0.00001 -0.00001 -0.00000 -3.13998 D115 3.14001 -0.00000 0.00001 -0.00001 -0.00000 3.14001 D116 -0.00043 -0.00000 0.00001 -0.00002 -0.00001 -0.00044 D117 -0.00053 0.00000 -0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00001 -0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 -0.00002 -0.00000 -0.00002 3.13836 D120 -0.00226 -0.00000 -0.00001 -0.00001 -0.00002 -0.00228 D121 0.00122 -0.00000 0.00001 0.00000 0.00001 0.00123 D122 -3.14133 -0.00000 -0.00000 0.00001 0.00001 -3.14132 D123 -3.14152 0.00000 0.00001 0.00001 0.00001 -3.14151 D124 -0.00088 0.00000 -0.00001 0.00002 0.00001 -0.00087 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001734 0.000006 NO RMS Displacement 0.000337 0.000004 NO Predicted change in Energy=-2.928885D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763717 -1.595128 2.560299 2 9 0 -3.572769 -1.272265 1.666665 3 9 0 -6.950005 -1.307170 -1.571441 4 8 0 -0.925967 0.488328 -1.189154 5 7 0 -2.337287 2.045273 0.856086 6 7 0 1.552268 -0.731037 0.280664 7 7 0 -2.056143 2.825230 -0.211227 8 7 0 -3.814323 3.660362 0.926179 9 7 0 8.536277 1.812181 -1.369226 10 6 0 -1.598743 -0.113553 -0.111171 11 6 0 -0.842086 -1.436784 0.230851 12 6 0 -1.565848 0.843213 1.104308 13 6 0 -3.049062 -0.441273 -0.492617 14 6 0 -0.675996 -2.318721 -1.009727 15 6 0 0.497100 -1.198451 0.876897 16 6 0 -3.964461 -0.998887 0.401696 17 6 0 -3.519751 -0.192886 -1.784353 18 6 0 2.634631 -0.650748 1.128951 19 6 0 -5.275833 -1.298955 0.070914 20 6 0 -4.827540 -0.476808 -2.166701 21 6 0 -3.387259 2.555233 1.518215 22 6 0 2.389092 -1.078228 2.411201 23 6 0 -5.685074 -1.026019 -1.226066 24 6 0 3.909301 -0.131167 0.612385 25 6 0 -2.972164 3.777126 -0.127038 26 6 0 5.071798 -0.110221 1.398887 27 6 0 3.974714 0.359905 -0.700469 28 6 0 6.261929 0.388157 0.895491 29 6 0 5.159941 0.860348 -1.215690 30 6 0 6.313193 0.878119 -0.418454 31 6 0 7.538576 1.392741 -0.942426 32 1 0 -1.464060 -1.965840 0.959287 33 1 0 -0.528838 1.131697 1.294035 34 1 0 -1.974438 0.369154 1.996450 35 1 0 -0.042249 -1.822301 -1.746097 36 1 0 -1.646900 -2.529712 -1.465157 37 1 0 -0.212288 -3.269230 -0.733372 38 1 0 -1.186942 1.430111 -1.201385 39 1 0 -2.826634 0.228784 -2.503402 40 1 0 -5.949670 -1.729819 0.801761 41 1 0 -5.179531 -0.279472 -3.172958 42 1 0 -3.793938 2.101624 2.411352 43 1 0 3.058493 -1.114077 3.258743 44 1 0 -3.024506 4.579627 -0.850134 45 1 0 5.054660 -0.490648 2.414748 46 1 0 3.078325 0.344049 -1.309973 47 1 0 7.154148 0.398554 1.512322 48 1 0 5.198511 1.238831 -2.231669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439362 0.000000 3 F 8.755324 4.678918 0.000000 4 O 4.610230 4.273283 6.297538 0.000000 5 N 5.076720 3.631737 6.197494 2.932390 0.000000 6 N 2.562266 5.336660 8.720715 3.128717 4.813279 7 N 5.930643 4.755638 6.548037 2.773941 1.351492 8 N 7.158838 4.993743 6.383336 4.783203 2.189763 9 N 9.352199 12.859216 15.798613 9.556102 11.101385 10 C 3.861739 2.898291 5.673898 1.406036 2.478218 11 C 2.833726 3.089540 6.369594 2.393639 3.840738 12 C 3.673185 2.969718 6.385368 2.407355 1.449718 13 C 5.018860 2.372196 4.138961 2.420094 2.916940 14 C 3.916816 4.080373 6.379808 2.823863 5.028478 15 C 1.749937 4.146447 7.839997 3.023063 4.307660 16 C 5.231705 1.352148 3.591905 3.738323 3.481533 17 C 6.260222 3.616268 3.612977 2.747003 3.657800 18 C 2.537899 6.261568 9.979392 4.398746 5.662416 19 C 6.539183 2.334001 2.345261 4.868622 4.520554 20 C 7.406573 4.111192 2.355566 4.136346 4.658272 21 C 5.961714 3.834865 6.095678 4.202369 1.341982 22 C 1.712093 6.011304 10.155422 5.138703 5.874802 23 C 7.499823 3.590316 1.341037 4.994368 4.997587 24 C 3.978976 7.641661 11.138968 5.197032 6.619376 25 C 7.073875 5.392072 6.615103 4.016367 2.090195 26 C 4.702488 8.726431 12.441032 6.559681 7.735330 27 C 4.976472 8.076621 11.085451 4.926661 6.716003 28 C 6.077446 10.003649 13.546775 7.484760 8.757517 29 C 6.293985 9.440140 12.307538 6.097326 7.867956 30 C 6.766581 10.329769 13.491378 7.290498 8.821423 31 C 8.191163 11.720563 14.751412 8.516298 10.059478 32 H 2.768331 2.329825 6.077337 3.305795 4.106361 33 H 3.272567 3.896588 7.442473 2.595739 2.072898 34 H 3.416697 2.314665 6.347927 3.355826 2.059482 35 H 4.387053 4.941059 6.929139 2.535774 5.195833 36 H 4.784226 3.885673 5.443237 3.115203 5.176417 37 H 3.821449 4.587034 7.067452 3.851794 5.940197 38 H 5.206477 4.606595 6.390817 0.977349 2.436166 39 H 6.469802 4.494366 4.497765 2.325326 3.850357 40 H 6.941193 2.570423 2.609864 5.841362 5.225284 41 H 8.362020 5.195120 2.599154 4.755817 5.451237 42 H 5.870296 3.462167 6.119092 4.877666 2.131633 43 H 2.446474 6.821537 11.114765 6.182832 6.698410 44 H 8.006827 6.393708 7.112258 4.610589 3.131518 45 H 4.433199 8.695003 12.675504 7.050844 7.968764 46 H 4.908852 7.463906 10.166725 4.008712 6.075757 47 H 6.775739 10.857358 14.537752 8.520229 9.655551 48 H 7.117703 9.921591 12.429983 6.257742 8.183693 6 7 8 9 10 6 N 0.000000 7 N 5.090150 0.000000 8 N 6.964293 2.254403 0.000000 9 N 7.613572 10.703579 12.697322 0.000000 10 C 3.234763 2.975847 4.497480 10.392776 0.000000 11 C 2.496697 4.453552 5.941260 10.053344 1.562194 12 C 3.588774 2.428870 3.608836 10.445583 1.547213 13 C 4.674844 3.425654 4.407042 11.834973 1.535033 14 C 3.025064 5.385410 7.024689 10.102454 2.553749 15 C 1.298980 4.888054 6.496065 8.873407 2.558484 16 C 5.524554 4.317548 4.691079 12.934710 2.577493 17 C 5.502661 3.704848 4.720305 12.228673 2.548746 18 C 1.377515 5.990147 7.759884 6.865591 4.443865 19 C 6.854888 5.239743 5.240450 14.231218 3.867728 20 C 6.837849 4.733706 5.263904 13.581865 3.844775 21 C 6.060531 2.199031 1.324462 12.290654 3.602236 22 C 2.315168 6.471029 7.946186 7.773929 4.816200 23 C 7.398404 5.388057 5.485803 14.502507 4.332862 24 C 2.454687 6.708587 8.609792 5.395581 5.555393 25 C 6.400019 1.323741 1.353563 11.740880 4.126005 26 C 3.744720 7.875080 9.664569 4.833291 6.839327 27 C 2.832141 6.533638 8.614412 4.833653 5.624487 28 C 4.879705 8.738105 10.594297 3.511331 7.940733 29 C 4.217450 7.545964 9.641841 3.511297 6.917243 30 C 5.073909 8.595346 10.588461 2.592015 7.979760 31 C 6.468559 9.728582 11.726982 1.163399 9.297876 32 H 3.329189 4.967395 6.097457 10.940848 2.143592 33 H 2.971145 2.732494 4.162196 9.472716 2.161005 34 H 4.073328 3.303456 3.919529 11.130375 2.194588 35 H 2.800196 5.292555 7.171415 9.324302 2.831162 36 H 4.064209 5.515000 6.980919 11.070607 2.770095 37 H 3.253360 6.388652 7.984235 10.137181 3.502526 38 H 3.790818 1.918927 4.050146 9.732170 1.934178 39 H 5.277031 3.548134 4.951089 11.528628 2.710661 40 H 7.586052 6.077349 5.799072 15.069892 4.730363 41 H 7.579481 5.307219 5.847137 13.991135 4.714246 42 H 6.414493 3.228228 2.153095 12.900029 4.011111 43 H 3.359225 7.329279 8.687446 7.745140 5.834999 44 H 7.101318 2.103293 2.150383 11.898736 4.960323 45 H 4.108388 8.273711 9.904826 5.634105 7.126726 46 H 2.452506 5.807431 7.969122 5.652271 4.849896 47 H 5.845855 9.679300 11.458198 3.494559 8.916899 48 H 4.846368 7.696029 9.852259 3.494742 7.247629 11 12 13 14 15 11 C 0.000000 12 C 2.546594 0.000000 13 C 2.526893 2.529821 0.000000 14 C 1.531155 3.906252 3.069797 0.000000 15 C 1.505854 2.911333 3.876100 2.488073 0.000000 16 C 3.157557 3.104889 1.395953 3.814194 4.491232 17 C 3.574663 3.638076 1.397078 3.634028 4.922245 18 C 3.675867 4.458312 5.914197 4.279759 2.220934 19 C 4.438770 4.406901 2.451875 4.833860 5.829791 20 C 4.749069 4.804226 2.442704 4.686848 6.175439 21 C 4.906263 2.533747 3.624483 6.123469 5.439640 22 C 3.914461 4.587096 6.197692 4.757766 2.438888 23 C 5.074039 5.088487 2.797934 5.177716 6.532340 24 C 4.942255 5.582890 7.052376 5.333066 3.584993 25 C 5.643596 3.478762 4.234909 6.573498 6.148175 26 C 6.172366 6.712239 8.344804 6.611810 4.731235 27 C 5.224655 5.847105 7.072377 5.375852 4.124362 28 C 7.364726 7.843773 9.450363 7.687123 5.979208 29 C 6.587384 7.114697 8.342948 6.648839 5.509960 30 C 7.548404 8.024918 9.455058 7.708317 6.310073 31 C 8.922908 9.347814 10.754720 9.014359 7.720530 32 H 1.094243 2.814635 2.635253 2.150020 2.107563 33 H 2.797423 1.092981 3.466682 4.151428 2.579950 34 H 2.767846 1.089769 2.829676 4.236476 3.133574 35 H 2.167184 4.189406 3.538273 1.091013 2.749578 36 H 2.172248 4.240913 2.696937 1.092972 3.442994 37 H 2.164308 4.703337 4.012803 1.093099 2.717411 38 H 3.223246 2.409199 2.733482 3.788342 3.750279 39 H 3.766787 3.870746 2.131128 3.653230 4.950821 40 H 5.147739 5.092144 3.427724 5.607132 6.469069 41 H 5.633712 5.710878 3.427726 5.396288 7.033490 42 H 5.097876 2.873386 3.931184 6.400375 5.626549 43 H 4.948413 5.464165 7.199138 5.798053 3.498720 44 H 6.490662 4.461874 5.033673 7.288908 6.983591 45 H 6.358946 6.879503 8.609617 6.921654 4.861823 46 H 4.573306 5.257971 6.231346 4.612529 3.718122 47 H 8.303638 8.740854 10.432190 8.663457 6.875353 48 H 7.050656 7.552603 8.594738 6.975612 6.140586 16 17 18 19 20 16 C 0.000000 17 C 2.371964 0.000000 18 C 6.648166 6.824470 0.000000 19 C 1.385335 2.783743 8.007188 0.000000 20 C 2.759372 1.391803 8.159386 2.425657 0.000000 21 C 3.769820 4.298450 6.833228 4.529477 4.984605 22 C 6.664236 7.300748 1.373751 8.017277 8.567302 23 C 2.368725 2.386298 8.654735 1.387130 1.386287 24 C 7.924232 7.806342 1.470234 9.274891 9.174703 25 C 4.906578 4.336766 7.253946 5.577874 5.069378 26 C 9.134445 9.162672 2.510939 10.500003 10.528281 27 C 8.129673 7.592588 2.482745 9.429712 8.962679 28 C 10.331833 10.158762 3.780360 11.689578 11.536963 29 C 9.451317 8.761833 3.762704 10.734212 10.121373 30 C 10.479789 9.984964 4.273607 11.801892 11.358175 31 C 11.825667 11.203108 5.702203 13.133208 12.566419 32 H 2.738231 3.859636 4.307844 3.970334 4.827216 33 H 4.139946 4.491831 3.634818 5.471567 5.748288 34 H 2.893953 4.122906 4.799612 4.170070 5.117389 35 H 4.546952 3.840504 4.099283 5.564694 4.988614 36 H 3.346589 3.011679 5.347094 4.128369 3.850072 37 H 4.530082 4.637646 4.292976 5.492572 5.581452 38 H 4.022998 2.901029 4.936077 5.077950 4.221627 39 H 3.352823 1.084088 6.617627 3.867772 2.148221 40 H 2.152991 3.867125 8.658041 1.083438 3.411888 41 H 3.843450 2.165777 8.927788 3.401665 1.084156 42 H 3.698779 4.789979 7.109613 4.386070 5.354924 43 H 7.582735 8.339946 2.220438 8.925101 9.593283 44 H 5.793998 4.888243 7.956094 6.361960 5.527370 45 H 9.255011 9.552048 2.745076 10.623841 10.892554 46 H 7.371168 6.636862 2.671112 8.625442 7.994404 47 H 11.260986 11.187045 4.655539 12.627891 12.564328 48 H 9.792959 8.846355 4.630093 11.020623 10.171988 21 22 23 24 25 21 C 0.000000 22 C 6.882274 0.000000 23 C 5.063240 8.855767 0.000000 24 C 7.827967 2.538443 9.809827 0.000000 25 C 2.090977 7.665519 5.624762 7.948337 0.000000 26 C 8.869867 3.026338 11.110327 1.403718 9.063402 27 C 7.996292 3.776892 9.772848 1.403217 7.763076 28 C 9.909129 4.409821 12.216047 2.425841 9.889346 29 C 9.132442 4.958832 11.007854 2.426739 8.707691 30 C 10.033054 5.218506 12.175237 2.803566 9.731754 31 C 11.259663 6.623418 13.446032 4.232182 10.808599 32 H 4.944815 4.212207 4.845203 5.688530 6.036235 33 H 3.201138 3.827028 6.131347 4.664392 3.871380 34 H 2.646454 4.615986 5.108810 6.065010 4.137504 35 H 6.403720 4.873211 5.722410 4.902766 6.523752 36 H 6.147034 5.781193 4.315682 6.398482 6.582028 37 H 7.005317 4.632063 5.935161 5.352196 7.591818 38 H 3.674714 5.668382 5.125074 5.630190 3.138427 39 H 4.679751 7.284600 3.372951 7.430378 4.273057 40 H 5.043900 8.517619 2.162736 9.989538 6.328875 41 H 5.766706 9.439539 2.145529 9.846709 5.532276 42 H 1.081130 6.952792 5.156487 8.219582 3.150562 43 H 7.618464 1.080607 9.827067 2.948423 8.470904 44 H 3.136692 8.482610 6.216367 8.509302 1.081487 45 H 9.019266 2.729563 11.352710 2.165545 9.439517 46 H 7.395388 4.042900 8.870248 2.147513 7.056470 47 H 10.759766 5.068987 13.205068 3.408742 10.800206 48 H 9.460973 5.900664 11.162133 3.409927 8.810922 26 27 28 29 30 26 C 0.000000 27 C 2.414934 0.000000 28 C 1.384991 2.789129 0.000000 29 C 2.790303 1.385878 2.427845 0.000000 30 C 2.412594 2.411755 1.403262 1.402102 0.000000 31 C 3.718284 3.718387 2.452948 2.452757 1.428616 32 H 6.808378 6.143626 8.076898 7.522981 8.394756 33 H 5.737637 4.985549 6.842968 6.223709 7.057642 34 H 7.087759 6.531912 8.309646 7.839546 8.647291 35 H 6.243045 4.689494 7.183785 5.877135 7.031823 36 H 7.693997 6.366882 8.754210 7.608405 8.721925 37 H 6.515169 5.541001 7.612172 6.793150 7.738319 38 H 6.950242 5.295182 7.808216 6.372421 7.561064 39 H 8.816349 7.037478 9.704631 8.114336 9.397078 40 H 11.155825 10.252661 12.394264 11.584582 12.596352 41 H 11.225870 9.503800 12.161621 10.584647 11.874763 42 H 9.193401 8.548039 10.312821 9.740028 10.566876 43 H 2.918936 4.322898 4.254841 5.323062 5.299405 44 H 9.623041 8.174199 10.336997 8.997324 10.053862 45 H 1.084892 3.405040 2.130244 3.875094 3.388873 46 H 3.393850 1.084094 3.873158 2.146760 3.397706 47 H 2.146603 3.873853 1.084732 3.410596 2.159881 48 H 3.875169 2.148200 3.410812 1.084874 2.158791 31 32 33 34 35 31 C 0.000000 32 H 9.795102 0.000000 33 H 8.375743 3.252911 0.000000 34 H 10.009104 2.605454 1.778937 0.000000 35 H 8.273529 3.059616 4.266763 4.747893 0.000000 36 H 10.001592 2.495858 4.719016 4.526967 1.776025 37 H 9.047296 2.476056 4.855794 4.878006 1.774297 38 H 8.729439 4.034573 2.597936 3.460048 3.490732 39 H 10.546517 4.320092 4.529419 4.581988 3.540234 40 H 13.954403 4.494577 6.149474 4.651391 6.434109 41 H 13.020054 5.807238 6.601088 6.116872 5.550488 42 H 11.839603 4.907249 3.584694 2.546405 6.837890 43 H 6.633633 5.144559 4.666104 5.396643 5.929975 44 H 11.033742 6.967936 4.765925 5.189776 7.119079 45 H 4.581223 6.840195 5.921440 7.093832 6.713002 46 H 4.596595 5.578386 4.518060 6.038500 3.823775 47 H 2.676187 8.953754 7.720973 9.141462 8.205950 48 H 2.676142 8.052451 6.726411 8.371651 6.088668 36 37 38 39 40 36 H 0.000000 37 H 1.772148 0.000000 38 H 3.995164 4.822115 0.000000 39 H 3.174748 4.712103 2.413923 0.000000 40 H 4.928750 6.135469 6.056512 4.951119 0.000000 41 H 4.523234 6.289971 4.769753 2.498550 4.300583 42 H 6.409865 7.180779 4.505467 5.347711 4.681659 43 H 6.816156 5.592824 6.662533 8.345077 9.357506 44 H 7.267652 8.338271 3.663260 4.658571 7.148039 45 H 8.007643 6.735868 7.464805 9.317755 11.190735 46 H 5.532661 4.921015 4.402706 6.025454 9.500792 47 H 9.741590 8.529957 8.831880 10.759687 13.294545 48 H 7.851695 7.200296 6.470864 8.093021 11.928811 41 42 43 44 45 41 H 0.000000 42 H 6.226878 0.000000 43 H 10.484674 7.616732 0.000000 44 H 5.800904 4.167711 9.289995 0.000000 45 H 11.662149 9.220497 2.255144 10.081669 0.000000 46 H 8.488326 8.010326 4.795799 7.442857 4.298391 47 H 13.211026 11.116172 4.702385 11.254669 2.452122 48 H 10.530671 10.157076 6.345115 8.982626 4.959938 46 47 48 46 H 0.000000 47 H 4.957888 0.000000 48 H 2.478982 4.306745 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743527 0.0623748 0.0594908 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8915867583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000017 0.000010 0.000013 Rot= 1.000000 0.000011 0.000002 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3308 2803. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3219 509. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943224 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002125 -0.000005994 0.000008784 2 9 -0.000002795 0.000000870 -0.000000474 3 9 -0.000002029 0.000002285 -0.000001690 4 8 -0.000007869 -0.000002940 -0.000004616 5 7 -0.000018396 -0.000012493 -0.000010808 6 7 -0.000003289 -0.000009185 0.000004257 7 7 0.000000381 0.000005306 0.000005013 8 7 -0.000010058 -0.000012565 -0.000008388 9 7 0.000001295 -0.000002924 0.000000219 10 6 0.000015258 0.000006904 -0.000002508 11 6 0.000010031 -0.000012385 -0.000003257 12 6 0.000001763 0.000000403 0.000003838 13 6 -0.000002457 -0.000005638 0.000000708 14 6 -0.000001477 0.000013110 0.000004792 15 6 -0.000005296 0.000010002 -0.000014682 16 6 0.000002162 0.000001461 -0.000001117 17 6 -0.000004329 0.000000712 0.000001444 18 6 0.000010100 0.000001790 0.000004666 19 6 -0.000002826 0.000001259 -0.000000932 20 6 0.000004052 0.000003254 -0.000001289 21 6 0.000019291 0.000017875 0.000019105 22 6 -0.000008362 -0.000001060 -0.000007717 23 6 0.000000252 0.000000348 0.000003599 24 6 -0.000003417 -0.000001728 0.000001531 25 6 0.000009119 0.000007961 0.000007659 26 6 0.000000871 -0.000000804 -0.000001994 27 6 -0.000000573 -0.000001784 0.000000760 28 6 -0.000002349 -0.000002917 -0.000000379 29 6 0.000002100 0.000001194 -0.000001211 30 6 0.000002006 -0.000001661 -0.000001225 31 6 -0.000002489 0.000003845 -0.000000683 32 1 -0.000000507 0.000000355 0.000000051 33 1 -0.000002773 -0.000001147 0.000003678 34 1 0.000000313 -0.000001163 -0.000000434 35 1 0.000000750 -0.000000807 -0.000003097 36 1 -0.000002897 0.000002646 0.000000741 37 1 -0.000000166 -0.000002806 -0.000003412 38 1 0.000002201 0.000002982 -0.000001830 39 1 0.000000187 0.000002288 0.000000693 40 1 0.000000099 -0.000000047 -0.000000529 41 1 -0.000002016 0.000002251 0.000000347 42 1 -0.000000957 -0.000003728 -0.000000388 43 1 0.000002305 -0.000002794 -0.000000187 44 1 0.000000223 0.000000360 0.000002070 45 1 0.000000818 -0.000001726 -0.000000375 46 1 0.000000028 0.000000862 -0.000000317 47 1 0.000000121 -0.000001994 -0.000000341 48 1 -0.000000521 -0.000000036 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019291 RMS 0.000005477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010259 RMS 0.000002647 Search for a local minimum. Step number 16 out of a maximum of 288 All quantities 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 DE= -2.14D-08 DEPred=-2.93D-08 R= 7.32D-01 Trust test= 7.32D-01 RLast= 1.61D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00093 0.00217 0.00346 0.00487 0.00674 Eigenvalues --- 0.00914 0.01022 0.01430 0.01472 0.01540 Eigenvalues --- 0.01773 0.01806 0.01932 0.02032 0.02051 Eigenvalues --- 0.02116 0.02123 0.02155 0.02164 0.02165 Eigenvalues --- 0.02175 0.02183 0.02200 0.02203 0.02222 Eigenvalues --- 0.02232 0.02263 0.02265 0.02269 0.02276 Eigenvalues --- 0.02497 0.02511 0.02701 0.02942 0.04090 Eigenvalues --- 0.04515 0.04902 0.04993 0.05346 0.05453 Eigenvalues --- 0.05546 0.05597 0.05741 0.05849 0.06265 Eigenvalues --- 0.07446 0.07714 0.08646 0.09342 0.12349 Eigenvalues --- 0.15191 0.15602 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16005 Eigenvalues --- 0.16008 0.16014 0.16166 0.16446 0.17247 Eigenvalues --- 0.18168 0.19582 0.20681 0.22070 0.22404 Eigenvalues --- 0.22963 0.23159 0.23304 0.23513 0.23867 Eigenvalues --- 0.23957 0.24009 0.24617 0.24748 0.24975 Eigenvalues --- 0.25014 0.25059 0.25291 0.25374 0.25820 Eigenvalues --- 0.26362 0.27192 0.27829 0.29155 0.30042 Eigenvalues --- 0.30620 0.31824 0.32570 0.33727 0.34468 Eigenvalues --- 0.34485 0.34611 0.34788 0.34857 0.35057 Eigenvalues --- 0.35413 0.35426 0.35430 0.35498 0.35521 Eigenvalues --- 0.35532 0.35583 0.35794 0.35815 0.35863 Eigenvalues --- 0.36058 0.39877 0.41195 0.41423 0.42223 Eigenvalues --- 0.42819 0.43682 0.45102 0.45186 0.45657 Eigenvalues --- 0.46547 0.46730 0.47185 0.47289 0.47545 Eigenvalues --- 0.47934 0.48021 0.48130 0.48828 0.51704 Eigenvalues --- 0.52907 0.54512 0.55007 0.56989 0.58160 Eigenvalues --- 0.60862 0.63694 1.25594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-9.13625030D-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: 1.13648 -0.15259 -0.14977 0.16587 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024558 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30690 0.00001 0.00000 0.00005 0.00005 3.30695 R2 3.23539 -0.00000 -0.00000 0.00000 -0.00000 3.23539 R3 2.55519 -0.00000 -0.00000 0.00000 0.00000 2.55519 R4 2.53419 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65702 0.00000 -0.00000 0.00000 -0.00000 2.65702 R6 1.84692 0.00000 -0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73957 0.00000 0.00000 -0.00000 0.00000 2.73957 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53598 R10 2.45472 -0.00001 -0.00000 -0.00002 -0.00002 2.45470 R11 2.60313 0.00000 -0.00000 0.00001 0.00001 2.60314 R12 2.50151 -0.00000 0.00000 -0.00000 -0.00000 2.50151 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55786 0.00000 0.00000 0.00000 0.00000 2.55786 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95212 0.00000 0.00001 -0.00002 -0.00001 2.95211 R17 2.92381 0.00001 -0.00001 0.00004 0.00003 2.92384 R18 2.90079 0.00001 0.00001 0.00002 0.00003 2.90083 R19 2.89346 -0.00001 -0.00001 -0.00001 -0.00002 2.89344 R20 2.84565 -0.00000 -0.00001 -0.00000 -0.00001 2.84564 R21 2.06782 0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64009 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06566 0.00000 0.00000 0.00000 0.00001 2.06566 R29 2.61790 0.00000 0.00000 0.00001 0.00001 2.61791 R30 2.63013 -0.00000 -0.00000 -0.00001 -0.00001 2.63012 R31 2.04863 0.00000 -0.00000 0.00000 0.00000 2.04863 R32 2.59601 -0.00000 -0.00000 -0.00001 -0.00001 2.59600 R33 2.77834 -0.00000 -0.00000 -0.00001 -0.00001 2.77833 R34 2.62130 -0.00000 -0.00000 -0.00001 -0.00001 2.62129 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 0.00000 -0.00000 0.00000 0.00000 2.04304 R39 2.04205 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 -0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 -0.00000 -0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 -0.00000 -0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 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1.92016 0.00001 0.00002 0.00003 0.00005 1.92021 A19 1.89920 0.00000 0.00001 -0.00001 -0.00000 1.89920 A20 1.87174 -0.00000 -0.00001 -0.00001 -0.00002 1.87172 A21 1.94649 0.00001 -0.00001 0.00003 0.00002 1.94651 A22 1.89204 -0.00000 0.00000 -0.00001 -0.00000 1.89204 A23 1.87691 -0.00000 0.00000 -0.00001 -0.00000 1.87691 A24 1.89627 0.00000 0.00000 0.00004 0.00004 1.89631 A25 1.94567 -0.00000 0.00000 -0.00003 -0.00003 1.94564 A26 1.90545 0.00000 -0.00000 -0.00002 -0.00002 1.90543 A27 2.14796 0.00000 0.00000 0.00003 0.00003 2.14799 A28 2.10612 -0.00000 0.00000 -0.00002 -0.00002 2.10610 A29 2.02910 -0.00000 -0.00001 -0.00001 -0.00001 2.02909 A30 1.92600 0.00000 0.00001 0.00002 0.00003 1.92603 A31 1.93098 -0.00001 -0.00002 -0.00003 -0.00005 1.93093 A32 1.91988 0.00000 0.00001 -0.00000 0.00001 1.91989 A33 1.89927 0.00000 -0.00000 0.00001 0.00001 1.89928 A34 1.89639 -0.00000 -0.00000 -0.00000 -0.00001 1.89639 A35 1.89054 0.00000 -0.00000 0.00001 0.00000 1.89054 A36 1.98161 -0.00000 -0.00000 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Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001233 0.000006 NO RMS Displacement 0.000246 0.000004 NO Predicted change in Energy=-8.735078D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763632 -1.595214 2.560175 2 9 0 -3.572722 -1.272297 1.666714 3 9 0 -6.950145 -1.307257 -1.571188 4 8 0 -0.926135 0.488306 -1.189385 5 7 0 -2.337265 2.045270 0.856031 6 7 0 1.552301 -0.731037 0.280600 7 7 0 -2.056093 2.825316 -0.211210 8 7 0 -3.814137 3.660494 0.926365 9 7 0 8.536349 1.812152 -1.369074 10 6 0 -1.598762 -0.113568 -0.111307 11 6 0 -0.842050 -1.436782 0.230640 12 6 0 -1.565826 0.843196 1.104190 13 6 0 -3.049120 -0.441347 -0.492626 14 6 0 -0.675947 -2.318604 -1.010005 15 6 0 0.497096 -1.198442 0.876754 16 6 0 -3.964466 -0.998945 0.401754 17 6 0 -3.519907 -0.192979 -1.784332 18 6 0 2.634626 -0.650761 1.128948 19 6 0 -5.275863 -1.299021 0.071064 20 6 0 -4.827718 -0.476906 -2.166588 21 6 0 -3.387079 2.555329 1.518333 22 6 0 2.389012 -1.078308 2.411156 23 6 0 -5.685191 -1.026107 -1.225891 24 6 0 3.909308 -0.131163 0.612441 25 6 0 -2.971994 3.777313 -0.126859 26 6 0 5.071700 -0.109871 1.399089 27 6 0 3.974844 0.359574 -0.700533 28 6 0 6.261840 0.388502 0.895711 29 6 0 5.160081 0.860014 -1.215737 30 6 0 6.313227 0.878121 -0.418359 31 6 0 7.538622 1.392735 -0.942308 32 1 0 -1.464020 -1.965910 0.959027 33 1 0 -0.528821 1.131674 1.293937 34 1 0 -1.974400 0.369104 1.996320 35 1 0 -0.042166 -1.822160 -1.746330 36 1 0 -1.646868 -2.529501 -1.465443 37 1 0 -0.212290 -3.269165 -0.733728 38 1 0 -1.187051 1.430105 -1.201591 39 1 0 -2.826839 0.228694 -2.503426 40 1 0 -5.949649 -1.729878 0.801962 41 1 0 -5.179789 -0.279582 -3.172821 42 1 0 -3.793755 2.101657 2.411439 43 1 0 3.058396 -1.114237 3.258711 44 1 0 -3.024320 4.579868 -0.849896 45 1 0 5.054478 -0.489995 2.415061 46 1 0 3.078536 0.343464 -1.310149 47 1 0 7.153973 0.399170 1.512662 48 1 0 5.198739 1.238224 -2.231815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439202 0.000000 3 F 8.755195 4.678912 0.000000 4 O 4.610376 4.273341 6.297500 0.000000 5 N 5.076692 3.631778 6.197539 2.932432 0.000000 6 N 2.562277 5.336678 8.720821 3.128945 4.813286 7 N 5.930642 4.755755 6.548240 2.774032 1.351493 8 N 7.158756 4.993880 6.383641 4.783277 2.189760 9 N 9.352233 12.859215 15.798830 9.556330 11.101393 10 C 3.861735 2.898367 5.673927 1.406034 2.478248 11 C 2.833734 3.089649 6.369629 2.393638 3.840764 12 C 3.673161 2.969744 6.385373 2.407413 1.449719 13 C 5.018773 2.372211 4.138972 2.420082 2.916998 14 C 3.916869 4.080549 6.379914 2.823741 5.028465 15 C 1.749964 4.146434 7.840004 3.023183 4.307634 16 C 5.231561 1.352149 3.591912 3.738328 3.481579 17 C 6.260168 3.616273 3.612973 2.746955 3.657856 18 C 2.537916 6.261522 9.979456 4.398995 5.662400 19 C 6.539030 2.333989 2.345267 4.868614 4.520599 20 C 7.406491 4.111188 2.355563 4.136292 4.658321 21 C 5.961614 3.834997 6.095913 4.202448 1.341981 22 C 1.712092 6.011165 10.155360 5.138908 5.874764 23 C 7.499700 3.590306 1.341038 4.994336 4.997635 24 C 3.978993 7.641626 11.139082 5.197290 6.619356 25 C 7.073832 5.392248 6.615484 4.016475 2.090197 26 C 4.702533 8.726333 12.441103 6.559881 7.735135 27 C 4.976474 8.076671 11.085655 4.926981 6.716189 28 C 6.077488 10.003565 13.546872 7.484957 8.757344 29 C 6.293998 9.440186 12.307760 6.097613 7.868116 30 C 6.766614 10.329754 13.491550 7.290734 8.821413 31 C 8.191198 11.720553 14.751604 8.516522 10.059472 32 H 2.768306 2.329923 6.077284 3.305778 4.106425 33 H 3.272570 3.896585 7.442495 2.595895 2.072894 34 H 3.416621 2.314621 6.347861 3.355859 2.059481 35 H 4.387118 4.941259 6.929355 2.535713 5.195842 36 H 4.784245 3.885857 5.443327 3.114935 5.176333 37 H 3.821561 4.587167 7.067468 3.851724 5.940208 38 H 5.206592 4.606688 6.390853 0.977350 2.436232 39 H 6.469790 4.494373 4.497762 2.325248 3.850400 40 H 6.941008 2.570401 2.609874 5.841361 5.225322 41 H 8.361961 5.195118 2.599135 4.755759 5.451287 42 H 5.870159 3.462231 6.119217 4.877714 2.131628 43 H 2.446474 6.821376 11.114679 6.183057 6.698397 44 H 8.006798 6.393896 7.112707 4.610696 3.131520 45 H 4.433274 8.694860 12.675530 7.051016 7.968438 46 H 4.908835 7.464022 10.166978 4.009108 6.076132 47 H 6.775788 10.857233 14.537818 8.520396 9.655279 48 H 7.117703 9.921681 12.430256 6.258044 8.183976 6 7 8 9 10 6 N 0.000000 7 N 5.090190 0.000000 8 N 6.964282 2.254400 0.000000 9 N 7.613551 10.703596 12.697240 0.000000 10 C 3.234819 2.975932 4.497577 10.392826 0.000000 11 C 2.496695 4.453607 5.941343 10.053309 1.562190 12 C 3.588763 2.428877 3.608836 10.445565 1.547228 13 C 4.674919 3.425841 4.407254 11.835097 1.535051 14 C 3.025081 5.385424 7.024769 10.102399 2.553709 15 C 1.298970 4.888055 6.496035 8.873387 2.558484 16 C 5.524597 4.317706 4.691289 12.934778 2.577534 17 C 5.502793 3.705073 4.720562 12.228912 2.548748 18 C 1.377522 5.990157 7.759801 6.865595 4.443915 19 C 6.854950 5.239920 5.240704 14.231324 3.867769 20 C 6.837979 4.733929 5.264199 13.582124 3.844783 21 C 6.060500 2.199031 1.324461 12.290547 3.602335 22 C 2.315157 6.471016 7.946063 7.773972 4.816211 23 C 7.398504 5.388264 5.486099 14.502703 4.332889 24 C 2.454679 6.708590 8.609693 5.395589 5.555444 25 C 6.400038 1.323739 1.353563 11.740822 4.126131 26 C 3.744735 7.874885 9.664224 4.833289 6.839326 27 C 2.832097 6.533875 8.614587 4.833659 5.624601 28 C 4.879702 8.737926 10.593970 3.511327 7.940732 29 C 4.217410 7.546168 9.641986 3.511305 6.917339 30 C 5.073890 8.595348 10.588362 2.592015 7.979806 31 C 6.468536 9.728584 11.726885 1.163399 9.297919 32 H 3.329168 4.967480 6.097585 10.940803 2.143581 33 H 2.971130 2.732481 4.162132 9.472696 2.161044 34 H 4.073282 3.303459 3.919526 11.130324 2.194578 35 H 2.800235 5.292592 7.171511 9.324241 2.831179 36 H 4.064212 5.514947 6.980963 11.070553 2.769970 37 H 3.253418 6.388688 7.984321 10.137166 3.502499 38 H 3.790972 1.919037 4.050237 9.732343 1.934206 39 H 5.277191 3.548345 4.951311 11.528925 2.710636 40 H 7.586089 6.077508 5.799311 15.069954 4.730406 41 H 7.579641 5.307449 5.847438 13.991472 4.714253 42 H 6.414433 3.228226 2.153099 12.899905 4.011168 43 H 3.359214 7.329287 8.687325 7.745199 5.835023 44 H 7.101352 2.103291 2.150386 11.898692 4.960451 45 H 4.108439 8.273379 9.904297 5.634091 7.126698 46 H 2.452433 5.807897 7.969544 5.652277 4.850074 47 H 5.845860 9.679010 11.457723 3.494550 8.916869 48 H 4.846311 7.696381 9.852585 3.494761 7.247752 11 12 13 14 15 11 C 0.000000 12 C 2.546613 0.000000 13 C 2.526888 2.529829 0.000000 14 C 1.531143 3.906236 3.069809 0.000000 15 C 1.505849 2.911299 3.876087 2.488102 0.000000 16 C 3.157604 3.104895 1.395955 3.814305 4.491210 17 C 3.574643 3.638083 1.397079 3.634002 4.922261 18 C 3.675875 4.458286 5.914247 4.279803 2.220943 19 C 4.438822 4.406906 2.451884 4.833993 5.829779 20 C 4.749065 4.804228 2.442709 4.686869 6.175451 21 C 4.906350 2.533748 3.624671 6.123557 5.439599 22 C 3.914450 4.587056 6.197657 4.757799 2.438887 23 C 5.074066 5.088491 2.797944 5.177806 6.532342 24 C 4.942248 5.582856 7.052454 5.333085 3.584987 25 C 5.643691 3.478769 4.235189 6.573582 6.148168 26 C 6.172391 6.712082 8.344830 6.611935 4.731260 27 C 5.224600 5.847216 7.072537 5.375711 4.124315 28 C 7.364730 7.843632 9.450403 7.687202 5.979216 29 C 6.587325 7.114785 8.343106 6.648696 5.509917 30 C 7.548376 8.024890 9.455161 7.708285 6.310056 31 C 8.922872 9.347787 10.754830 9.014310 7.720510 32 H 1.094244 2.814695 2.635172 2.150009 2.107546 33 H 2.797442 1.092979 3.466715 4.151411 2.579921 34 H 2.767864 1.089767 2.829613 4.236478 3.133517 35 H 2.167197 4.189406 3.538388 1.091014 2.749618 36 H 2.172203 4.240833 2.696864 1.092972 3.442991 37 H 2.164308 4.703351 4.012766 1.093102 2.717493 38 H 3.223252 2.409265 2.733545 3.788239 3.750351 39 H 3.766738 3.870744 2.131122 3.653131 4.950846 40 H 5.147804 5.092147 3.427731 5.607295 6.469045 41 H 5.633706 5.710883 3.427735 5.396293 7.033519 42 H 5.097941 2.873377 3.931278 6.400447 5.626484 43 H 4.948407 5.464150 7.199102 5.798082 3.498724 44 H 6.490758 4.461880 5.033970 7.288992 6.983593 45 H 6.359020 6.879258 8.609606 6.921897 4.861894 46 H 4.573216 5.258218 6.231568 4.612249 3.718044 47 H 8.303655 8.740646 10.432198 8.663591 6.875373 48 H 7.050565 7.552768 8.594935 6.975370 6.140519 16 17 18 19 20 16 C 0.000000 17 C 2.371959 0.000000 18 C 6.648162 6.824590 0.000000 19 C 1.385339 2.783739 8.007196 0.000000 20 C 2.759368 1.391799 8.159495 2.425654 0.000000 21 C 3.770011 4.298655 6.833122 4.529692 4.984831 22 C 6.664134 7.300771 1.373747 8.017173 8.567300 23 C 2.368725 2.386297 8.654796 1.387127 1.386288 24 C 7.924251 7.806508 1.470230 9.274931 9.174866 25 C 4.906839 4.337123 7.253900 5.578185 5.069772 26 C 9.134409 9.162794 2.510950 10.499991 10.528402 27 C 8.129776 7.592840 2.482733 9.429840 8.962930 28 C 10.331812 10.158904 3.780364 11.689584 11.537110 29 C 9.451421 8.762093 3.762700 10.734348 10.121640 30 C 10.479835 9.985172 4.273611 11.801971 11.358392 31 C 11.825721 11.203328 5.702207 13.133298 12.566654 32 H 2.738212 3.859530 4.307828 3.970311 4.827119 33 H 4.139950 4.491886 3.634789 5.471573 5.748329 34 H 2.893883 4.122846 4.799540 4.170002 5.117320 35 H 4.547130 3.840619 4.099343 5.564906 4.988771 36 H 3.346684 3.011528 5.347122 4.128504 3.850008 37 H 4.530126 4.637566 4.293079 5.492625 5.581395 38 H 4.023063 2.901070 4.936256 5.078008 4.221655 39 H 3.352815 1.084089 6.617792 3.867769 2.148220 40 H 2.152994 3.867121 8.658013 1.083438 3.411886 41 H 3.843447 2.165782 8.927938 3.401658 1.084156 42 H 3.698879 4.790078 7.109478 4.386185 5.355035 43 H 7.582618 8.339969 2.220425 8.924972 9.593272 44 H 5.794278 4.888645 7.956065 6.362307 5.527828 45 H 9.254933 9.552130 2.745108 10.623784 10.892634 46 H 7.371333 6.637173 2.671093 8.625630 7.994707 47 H 11.260930 11.187159 4.655545 12.627862 12.564447 48 H 9.793106 8.846658 4.630083 11.020805 10.172304 21 22 23 24 25 21 C 0.000000 22 C 6.882127 0.000000 23 C 5.063474 8.855710 0.000000 24 C 7.827844 2.538456 9.809933 0.000000 25 C 2.090980 7.665439 5.625136 7.948274 0.000000 26 C 8.869524 3.026378 11.110388 1.403718 9.063097 27 C 7.996413 3.776900 9.773044 1.403217 7.763285 28 C 9.908806 4.409864 12.216131 2.425841 9.889053 29 C 9.132534 4.958857 11.008064 2.426747 8.707866 30 C 10.032933 5.218547 12.175395 2.803575 9.731681 31 C 11.259544 6.623462 13.446206 4.232190 10.808525 32 H 4.944955 4.212169 4.845140 5.688503 6.036368 33 H 3.201060 3.827003 6.131370 4.664352 3.871325 34 H 2.646452 4.615892 5.108740 6.064933 4.137507 35 H 6.403817 4.873258 5.722612 4.902797 6.523854 36 H 6.147093 5.781203 4.315742 6.398493 6.582072 37 H 7.005411 4.632162 5.935164 5.352270 7.591910 38 H 3.674811 5.668536 5.125118 5.630377 3.138543 39 H 4.679920 7.284674 3.372951 7.430599 4.273387 40 H 5.044101 8.517472 2.162735 9.989537 6.329162 41 H 5.766928 9.439572 2.145523 9.846924 5.532688 42 H 1.081130 6.952610 5.156608 8.219432 3.150567 43 H 7.618319 1.080609 9.826990 2.948429 8.470830 44 H 3.136696 8.482546 6.216797 8.509256 1.081488 45 H 9.018758 2.729621 11.352728 2.165552 9.439042 46 H 7.395731 4.042894 8.870498 2.147512 7.056940 47 H 10.759313 5.069032 13.205121 3.408740 10.799772 48 H 9.461217 5.900683 11.162392 3.409933 8.811281 26 27 28 29 30 26 C 0.000000 27 C 2.414930 0.000000 28 C 1.384990 2.789119 0.000000 29 C 2.790305 1.385879 2.427841 0.000000 30 C 2.412599 2.411753 1.403263 1.402101 0.000000 31 C 3.718288 3.718386 2.452951 2.452757 1.428616 32 H 6.808390 6.143554 8.076891 7.522908 8.394717 33 H 5.737449 4.985684 6.842804 6.223814 7.057611 34 H 7.087569 6.531969 8.309475 7.839587 8.647228 35 H 6.243175 4.689352 7.183865 5.876986 7.031789 36 H 7.694109 6.366748 8.754282 7.608266 8.721892 37 H 6.515413 5.540843 7.612356 6.792998 7.738334 38 H 6.950326 5.295494 7.808303 6.372698 7.561238 39 H 8.816528 7.037787 9.704832 8.114653 9.397344 40 H 11.155767 10.252749 12.394225 11.584678 12.596388 41 H 11.226050 9.504106 12.161833 10.584978 11.875048 42 H 9.193041 8.548120 10.312484 9.740086 10.566736 43 H 2.918962 4.322917 4.254885 5.323104 5.299459 44 H 9.622740 8.174442 10.336705 8.997532 10.053803 45 H 1.084892 3.405041 2.130236 3.875097 3.388874 46 H 3.393846 1.084094 3.873148 2.146757 3.397702 47 H 2.146598 3.873844 1.084732 3.410593 2.159882 48 H 3.875172 2.148201 3.410811 1.084873 2.158791 31 32 33 34 35 31 C 0.000000 32 H 9.795057 0.000000 33 H 8.375714 3.252966 0.000000 34 H 10.009044 2.605524 1.778920 0.000000 35 H 8.273473 3.059623 4.266754 4.747905 0.000000 36 H 10.001542 2.495822 4.718942 4.526919 1.776034 37 H 9.047290 2.476029 4.855821 4.878032 1.774297 38 H 8.729604 4.034588 2.598073 3.460098 3.490663 39 H 10.546794 4.319970 4.529484 4.581930 3.540282 40 H 13.954450 4.494580 6.149464 4.651325 6.434335 41 H 13.020362 5.807135 6.601142 6.116808 5.550639 42 H 11.839467 4.907369 3.584617 2.546393 6.837968 43 H 6.633694 5.144525 4.666110 5.396571 5.930016 44 H 11.033681 6.968066 4.765876 5.189779 7.119185 45 H 4.581220 6.840260 5.921144 7.093555 6.713242 46 H 4.596591 5.578277 4.518358 6.038672 3.823475 47 H 2.676192 8.953765 7.720733 9.141227 8.206081 48 H 2.676146 8.052347 6.726605 8.371763 6.088409 36 37 38 39 40 36 H 0.000000 37 H 1.772152 0.000000 38 H 3.994939 4.822053 0.000000 39 H 3.174489 4.711975 2.413932 0.000000 40 H 4.928940 6.135555 6.056572 4.951116 0.000000 41 H 4.523142 6.289899 4.769773 2.498561 4.300576 42 H 6.409912 7.180856 4.505539 5.347787 4.681769 43 H 6.816166 5.592913 6.662717 8.345160 9.357324 44 H 7.267696 8.338365 3.663367 4.658957 7.148362 45 H 8.007867 6.736282 7.464826 9.317896 11.190630 46 H 5.532403 4.920659 4.403158 6.025822 9.500942 47 H 9.741716 8.530228 8.831912 10.759862 13.294467 48 H 7.851459 7.200003 6.471204 8.093381 11.928956 41 42 43 44 45 41 H 0.000000 42 H 6.226986 0.000000 43 H 10.484701 7.616550 0.000000 44 H 5.801404 4.167717 9.289937 0.000000 45 H 11.662286 9.219973 2.255164 10.081192 0.000000 46 H 8.488678 8.010609 4.795809 7.443373 4.298394 47 H 13.211213 11.115710 4.702429 11.254225 2.452105 48 H 10.531053 10.157277 6.345157 8.983039 4.959940 46 47 48 46 H 0.000000 47 H 4.957878 0.000000 48 H 2.478976 4.306746 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743494 0.0623741 0.0594902 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8747636611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000011 -0.000016 0.000020 Rot= 1.000000 -0.000003 -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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2271. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1351 256. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 5 cycles NFock= 5 Conv=0.85D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002184 -0.000002107 -0.000000605 2 9 0.000001314 0.000001039 -0.000001733 3 9 -0.000001046 0.000001985 -0.000000366 4 8 -0.000001337 0.000003820 0.000000702 5 7 -0.000006064 -0.000003625 -0.000004387 6 7 -0.000000429 -0.000001579 0.000001634 7 7 0.000003164 0.000001401 0.000003541 8 7 0.000002289 0.000001692 0.000005617 9 7 0.000000604 -0.000002291 -0.000000311 10 6 0.000000124 0.000011561 -0.000000369 11 6 0.000007303 -0.000006981 0.000001237 12 6 0.000002170 -0.000002584 -0.000003051 13 6 -0.000002307 -0.000002022 0.000002040 14 6 0.000000362 0.000005864 0.000004463 15 6 -0.000004058 -0.000002025 -0.000005820 16 6 0.000000696 0.000001083 0.000000385 17 6 -0.000002138 0.000001671 0.000001278 18 6 0.000003016 -0.000001333 0.000000363 19 6 -0.000000477 0.000001306 -0.000001497 20 6 0.000000923 0.000002204 -0.000001607 21 6 0.000002914 0.000002552 0.000003952 22 6 -0.000002271 -0.000000801 -0.000001563 23 6 -0.000000488 0.000001201 0.000001156 24 6 -0.000000721 -0.000001261 -0.000000143 25 6 -0.000001199 -0.000002949 -0.000000514 26 6 0.000000039 -0.000001241 -0.000001242 27 6 -0.000000295 -0.000000084 -0.000000860 28 6 -0.000000623 -0.000002026 -0.000000719 29 6 0.000000617 -0.000000078 -0.000000135 30 6 0.000001165 -0.000001965 -0.000000542 31 6 -0.000000956 0.000002663 0.000000697 32 1 -0.000001149 0.000000167 -0.000000003 33 1 -0.000000190 -0.000001448 0.000000748 34 1 -0.000000942 -0.000001810 0.000000160 35 1 -0.000000795 0.000000412 -0.000001771 36 1 -0.000000923 0.000000974 -0.000002130 37 1 -0.000001154 -0.000001099 -0.000003395 38 1 0.000001088 -0.000000465 0.000002256 39 1 -0.000000418 0.000001960 0.000000283 40 1 0.000000231 0.000000274 -0.000000163 41 1 -0.000000625 0.000002484 0.000000447 42 1 -0.000000408 -0.000001993 0.000000595 43 1 0.000000586 -0.000002280 -0.000000404 44 1 0.000000600 0.000000976 0.000002992 45 1 -0.000000107 -0.000002097 -0.000000515 46 1 0.000000061 0.000000433 -0.000000148 47 1 0.000000340 -0.000001926 -0.000000585 48 1 -0.000000674 0.000000344 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011561 RMS 0.000002289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008921 RMS 0.000001235 Search for a local minimum. Step number 17 out of a maximum of 288 All quantities 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 DE= -1.07D-08 DEPred=-8.74D-09 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.11D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00110 0.00217 0.00341 0.00481 0.00599 Eigenvalues --- 0.00901 0.00969 0.01326 0.01456 0.01502 Eigenvalues --- 0.01773 0.01813 0.01933 0.02033 0.02051 Eigenvalues --- 0.02116 0.02123 0.02160 0.02164 0.02165 Eigenvalues --- 0.02175 0.02184 0.02200 0.02203 0.02223 Eigenvalues --- 0.02232 0.02263 0.02267 0.02274 0.02446 Eigenvalues --- 0.02469 0.02501 0.02716 0.02943 0.04101 Eigenvalues --- 0.04522 0.04906 0.04994 0.05360 0.05495 Eigenvalues --- 0.05564 0.05611 0.05759 0.05950 0.06142 Eigenvalues --- 0.07438 0.07981 0.08625 0.09397 0.12567 Eigenvalues --- 0.15177 0.15737 0.15987 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16004 Eigenvalues --- 0.16006 0.16018 0.16113 0.16443 0.17237 Eigenvalues --- 0.18111 0.19781 0.20604 0.22059 0.22397 Eigenvalues --- 0.22963 0.23177 0.23498 0.23544 0.23902 Eigenvalues --- 0.23952 0.24071 0.24586 0.24766 0.24989 Eigenvalues --- 0.25012 0.25066 0.25259 0.25400 0.25824 Eigenvalues --- 0.26239 0.27493 0.28621 0.28894 0.29773 Eigenvalues --- 0.31292 0.32192 0.33095 0.33737 0.34454 Eigenvalues --- 0.34497 0.34616 0.34780 0.34838 0.35198 Eigenvalues --- 0.35413 0.35428 0.35440 0.35499 0.35524 Eigenvalues --- 0.35538 0.35583 0.35797 0.35816 0.35866 Eigenvalues --- 0.36030 0.40177 0.41195 0.41426 0.42230 Eigenvalues --- 0.42836 0.44137 0.45097 0.45180 0.45696 Eigenvalues --- 0.46529 0.46928 0.47184 0.47440 0.47572 Eigenvalues --- 0.47923 0.48081 0.48132 0.48830 0.51713 Eigenvalues --- 0.53144 0.54521 0.55007 0.56974 0.58188 Eigenvalues --- 0.60841 0.63530 1.25594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.58121945D-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: 1.45483 -0.35699 -0.09783 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014385 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 3.30695 0.00000 0.00003 -0.00001 0.00002 3.30697 R2 3.23539 -0.00000 -0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65702 -0.00000 -0.00000 0.00000 -0.00000 2.65702 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73957 -0.00000 -0.00000 -0.00000 -0.00000 2.73957 R9 2.53598 -0.00000 -0.00000 0.00000 -0.00000 2.53598 R10 2.45470 -0.00000 -0.00001 0.00001 -0.00001 2.45469 R11 2.60314 0.00000 0.00001 -0.00000 0.00001 2.60314 R12 2.50151 -0.00000 -0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55786 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95211 0.00001 -0.00001 0.00003 0.00002 2.95213 R17 2.92384 -0.00001 0.00002 -0.00004 -0.00002 2.92382 R18 2.90083 0.00000 0.00002 -0.00000 0.00002 2.90084 R19 2.89344 -0.00000 -0.00001 -0.00001 -0.00002 2.89343 R20 2.84564 -0.00000 -0.00000 -0.00001 -0.00001 2.84563 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 0.00000 -0.00000 2.06543 R23 2.05936 0.00000 -0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00001 -0.00001 2.63797 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 -0.00000 0.00000 2.06172 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06566 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 -0.00001 0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04304 0.00000 -0.00000 0.00000 0.00000 2.04304 R39 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61725 -0.00000 -0.00000 0.00000 -0.00000 2.61725 R44 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 -0.00000 0.00000 2.65178 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 -0.00000 0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 -0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 -0.00001 0.00001 -0.00000 1.56321 A2 1.86958 -0.00000 0.00002 -0.00001 0.00001 1.86959 A3 2.09792 -0.00000 0.00000 -0.00001 -0.00000 2.09791 A4 1.91039 0.00000 -0.00000 0.00000 0.00000 1.91040 A5 2.27438 0.00000 0.00000 0.00000 0.00000 2.27438 A6 1.95691 0.00000 0.00001 0.00000 0.00001 1.95692 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87412 0.00000 0.00000 0.00002 0.00002 1.87413 A10 1.90442 -0.00000 0.00003 -0.00002 0.00001 1.90443 A11 1.93150 0.00000 -0.00001 0.00003 0.00001 1.93151 A12 1.91932 0.00000 0.00001 -0.00001 -0.00001 1.91931 A13 1.90835 -0.00000 -0.00000 -0.00001 -0.00001 1.90833 A14 1.92549 -0.00000 -0.00002 -0.00001 -0.00002 1.92546 A15 1.94229 -0.00000 -0.00001 -0.00000 -0.00001 1.94228 A16 1.97210 0.00000 0.00000 0.00001 0.00001 1.97211 A17 1.85455 -0.00000 -0.00000 -0.00001 -0.00001 1.85454 A18 1.92021 0.00000 0.00002 -0.00001 0.00002 1.92022 A19 1.89920 0.00000 -0.00001 0.00001 0.00000 1.89920 A20 1.87172 -0.00000 -0.00001 0.00000 -0.00000 1.87171 A21 1.94651 -0.00000 0.00000 -0.00002 -0.00001 1.94650 A22 1.89204 0.00000 -0.00000 0.00001 0.00001 1.89205 A23 1.87691 0.00000 0.00000 -0.00000 0.00000 1.87691 A24 1.89631 0.00000 0.00002 -0.00001 0.00001 1.89632 A25 1.94564 0.00000 -0.00002 0.00001 -0.00001 1.94563 A26 1.90543 -0.00000 -0.00001 0.00001 -0.00000 1.90543 A27 2.14799 -0.00000 0.00002 -0.00002 -0.00000 2.14799 A28 2.10610 0.00000 -0.00001 0.00002 0.00001 2.10610 A29 2.02909 0.00000 -0.00001 0.00000 -0.00000 2.02909 A30 1.92603 0.00000 0.00002 -0.00000 0.00001 1.92604 A31 1.93093 -0.00000 -0.00003 0.00001 -0.00001 1.93092 A32 1.91989 0.00000 -0.00000 0.00001 0.00001 1.91990 A33 1.89928 -0.00000 0.00001 -0.00001 -0.00000 1.89928 A34 1.89639 -0.00000 -0.00000 0.00000 -0.00000 1.89639 A35 1.89054 -0.00000 0.00000 -0.00001 -0.00001 1.89053 A36 1.98160 -0.00000 -0.00000 -0.00000 -0.00001 1.98160 A37 2.10868 0.00000 -0.00001 0.00001 -0.00000 2.10867 A38 2.19253 0.00000 0.00001 -0.00000 0.00001 2.19254 A39 2.08307 -0.00000 0.00001 -0.00001 -0.00000 2.08306 A40 2.04180 0.00000 -0.00001 0.00001 0.00000 2.04180 A41 2.15832 0.00000 0.00000 -0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 -0.00000 0.00000 2.13449 A43 2.05669 0.00000 -0.00001 0.00000 -0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 0.00000 2.09197 A45 2.00006 -0.00000 -0.00001 0.00000 -0.00001 2.00005 A46 2.07767 -0.00000 -0.00001 0.00000 -0.00001 2.07766 A47 2.20546 0.00000 0.00001 -0.00000 0.00001 2.20547 A48 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 -0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00001 -0.00000 0.00001 2.12108 A53 2.09560 0.00000 -0.00001 0.00000 -0.00000 2.09559 A54 1.92709 -0.00000 -0.00000 -0.00000 -0.00000 1.92709 A55 2.14417 -0.00000 -0.00000 0.00000 -0.00000 2.14417 A56 2.21190 0.00000 0.00000 -0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00001 -0.00001 0.00001 1.92298 A58 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10571 A59 2.25449 0.00000 -0.00002 0.00001 -0.00001 2.25449 A60 2.06900 0.00000 0.00001 -0.00000 0.00000 2.06900 A61 2.08493 0.00000 -0.00000 0.00000 -0.00000 2.08493 A62 2.12926 -0.00000 -0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00001 -0.00000 0.00001 2.12520 A64 2.08611 0.00000 -0.00001 0.00000 -0.00000 2.08611 A65 2.07189 -0.00000 -0.00000 0.00000 -0.00000 2.07188 A66 2.00203 0.00000 -0.00000 0.00000 0.00000 2.00204 A67 2.12300 -0.00000 -0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 0.00000 -0.00000 0.00000 0.00000 2.10989 A70 2.10173 -0.00000 0.00001 -0.00000 0.00000 2.10174 A71 2.07155 0.00000 -0.00001 0.00000 -0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 0.00000 2.11072 A73 2.07413 0.00000 -0.00000 0.00000 -0.00000 2.07413 A74 2.09833 -0.00000 -0.00000 0.00000 -0.00000 2.09833 A75 2.09136 0.00000 0.00000 -0.00000 0.00000 2.09137 A76 2.09851 -0.00000 -0.00000 0.00000 -0.00000 2.09851 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09049 A79 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09304 0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 -0.00000 -0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 0.00000 0.00000 -0.00000 0.00000 2.09502 A83 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 -0.00001 -0.00000 -0.00001 3.14177 A85 3.14125 0.00000 -0.00000 0.00004 0.00003 3.14128 D1 0.00699 0.00000 -0.00000 0.00004 0.00004 0.00703 D2 3.12063 0.00000 -0.00003 0.00007 0.00005 3.12068 D3 -0.00412 -0.00000 0.00001 -0.00004 -0.00003 -0.00416 D4 3.13415 -0.00000 0.00002 -0.00002 -0.00000 3.13415 D5 -2.80319 0.00000 0.00006 0.00001 0.00007 -2.80312 D6 -0.72352 0.00000 0.00008 -0.00000 0.00008 -0.72344 D7 1.39832 0.00000 0.00007 -0.00000 0.00007 1.39839 D8 3.11038 -0.00000 0.00010 -0.00004 0.00006 3.11043 D9 -0.00056 -0.00000 -0.00002 -0.00007 -0.00008 -0.00064 D10 -0.98630 0.00000 -0.00004 0.00005 0.00001 -0.98629 D11 1.10068 -0.00000 -0.00001 0.00003 0.00002 1.10070 D12 -3.12449 0.00000 -0.00002 0.00004 0.00002 -3.12446 D13 2.11739 0.00000 0.00011 0.00007 0.00018 2.11756 D14 -2.07882 0.00000 0.00014 0.00005 0.00019 -2.07863 D15 -0.02080 0.00000 0.00012 0.00007 0.00019 -0.02061 D16 -0.00455 0.00000 0.00004 0.00001 0.00005 -0.00450 D17 -3.13891 -0.00000 -0.00002 0.00002 0.00000 -3.13891 D18 -3.11140 -0.00000 -0.00009 -0.00002 -0.00011 -3.11151 D19 0.03742 -0.00000 -0.00015 0.00000 -0.00015 0.03727 D20 -0.00775 -0.00000 -0.00001 -0.00003 -0.00003 -0.00778 D21 -3.11982 -0.00000 0.00002 -0.00006 -0.00004 -3.11986 D22 0.00455 -0.00000 0.00001 -0.00001 0.00001 0.00455 D23 -3.13389 0.00000 0.00001 0.00001 0.00002 -3.13387 D24 0.00556 0.00000 -0.00001 0.00010 0.00009 0.00565 D25 -3.14081 -0.00000 0.00002 -0.00000 0.00002 -3.14079 D26 0.00738 0.00000 -0.00005 0.00005 0.00001 0.00738 D27 3.14139 0.00000 0.00002 0.00004 0.00005 3.14144 D28 -0.00820 -0.00000 0.00004 -0.00010 -0.00006 -0.00827 D29 3.13827 0.00000 0.00000 0.00001 0.00001 3.13829 D30 -0.92516 -0.00000 0.00008 -0.00002 0.00005 -0.92510 D31 1.24538 -0.00000 0.00010 -0.00003 0.00007 1.24546 D32 -2.98998 -0.00000 0.00009 -0.00002 0.00007 -2.98991 D33 -2.99525 -0.00000 0.00004 -0.00000 0.00004 -2.99521 D34 -0.82470 -0.00000 0.00007 -0.00001 0.00006 -0.82465 D35 1.22312 -0.00000 0.00005 -0.00001 0.00005 1.22317 D36 1.17129 0.00000 0.00006 0.00002 0.00008 1.17137 D37 -2.94135 0.00000 0.00008 0.00001 0.00010 -2.94126 D38 -0.89353 0.00000 0.00007 0.00002 0.00009 -0.89344 D39 1.15902 -0.00000 -0.00005 0.00002 -0.00003 1.15899 D40 -0.92543 -0.00000 -0.00006 0.00002 -0.00004 -0.92547 D41 -3.02594 -0.00000 -0.00005 0.00001 -0.00004 -3.02598 D42 -3.07281 0.00000 -0.00002 0.00002 -0.00001 -3.07282 D43 1.12592 0.00000 -0.00004 0.00002 -0.00002 1.12590 D44 -0.97459 0.00000 -0.00003 0.00001 -0.00002 -0.97460 D45 -0.96646 -0.00000 -0.00003 -0.00001 -0.00004 -0.96650 D46 -3.05092 -0.00000 -0.00005 0.00000 -0.00005 -3.05097 D47 1.13177 -0.00000 -0.00004 -0.00001 -0.00005 1.13172 D48 -3.09832 0.00000 -0.00000 0.00002 0.00002 -3.09830 D49 0.04795 0.00000 -0.00002 0.00002 -0.00000 0.04795 D50 1.12397 -0.00000 0.00000 -0.00001 -0.00001 1.12396 D51 -2.01294 -0.00000 -0.00001 -0.00001 -0.00003 -2.01297 D52 -0.98893 0.00000 0.00001 0.00001 0.00002 -0.98891 D53 2.15734 0.00000 -0.00001 0.00001 0.00000 2.15734 D54 1.12330 0.00000 0.00003 0.00003 0.00006 1.12336 D55 -0.97963 0.00000 0.00002 0.00005 0.00007 -0.97957 D56 -3.06768 0.00000 0.00003 0.00004 0.00007 -3.06761 D57 -1.07624 -0.00000 0.00001 0.00003 0.00004 -1.07620 D58 3.10401 -0.00000 0.00001 0.00004 0.00005 3.10406 D59 1.01596 -0.00000 0.00002 0.00004 0.00006 1.01602 D60 -3.12214 -0.00000 0.00001 0.00002 0.00004 -3.12210 D61 1.05811 -0.00000 0.00001 0.00004 0.00004 1.05816 D62 -1.02993 0.00000 0.00002 0.00003 0.00005 -1.02988 D63 1.92779 0.00000 -0.00002 -0.00002 -0.00004 1.92775 D64 -1.24533 0.00000 -0.00005 0.00002 -0.00003 -1.24536 D65 -2.17284 -0.00000 -0.00002 -0.00002 -0.00004 -2.17288 D66 0.93723 -0.00000 -0.00004 0.00002 -0.00003 0.93721 D67 -0.10991 0.00000 -0.00001 -0.00001 -0.00003 -0.10994 D68 3.00016 0.00000 -0.00004 0.00003 -0.00002 3.00014 D69 -0.00220 0.00000 -0.00001 0.00000 -0.00001 -0.00221 D70 3.14107 -0.00000 -0.00002 0.00001 -0.00001 3.14107 D71 3.13490 0.00000 0.00000 0.00000 0.00001 3.13491 D72 -0.00500 0.00000 0.00000 0.00001 0.00001 -0.00499 D73 3.14157 -0.00000 0.00002 -0.00001 0.00000 3.14157 D74 0.00837 0.00000 0.00001 -0.00000 0.00001 0.00838 D75 0.00434 -0.00000 0.00000 -0.00002 -0.00001 0.00433 D76 -3.12885 -0.00000 -0.00000 -0.00001 -0.00001 -3.12886 D77 -3.13788 -0.00000 -0.00000 0.00001 0.00000 -3.13788 D78 0.00366 -0.00000 -0.00001 0.00000 -0.00000 0.00365 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3.14087 -0.00000 0.00000 -0.00001 -0.00001 3.14086 D98 -0.00235 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13776 0.00000 0.00000 0.00000 0.00001 3.13776 D101 -3.13726 -0.00000 -0.00001 -0.00000 -0.00001 -3.13727 D102 0.00981 -0.00000 -0.00001 -0.00000 -0.00002 0.00979 D103 0.00348 -0.00000 -0.00000 -0.00000 -0.00001 0.00348 D104 -3.13263 -0.00000 -0.00001 -0.00000 -0.00001 -3.13264 D105 3.13798 0.00000 0.00000 0.00000 0.00001 3.13799 D106 -0.00158 0.00000 0.00001 0.00000 0.00001 -0.00158 D107 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00278 D108 3.14084 0.00000 0.00001 0.00000 0.00001 3.14084 D109 -0.00185 0.00000 0.00000 0.00000 0.00001 -0.00185 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13435 0.00000 0.00001 0.00000 0.00001 3.13437 D112 -0.00454 0.00000 0.00001 0.00000 0.00001 -0.00454 D113 0.00046 -0.00000 -0.00000 0.00000 0.00000 0.00047 D114 -3.13999 0.00000 -0.00001 0.00000 -0.00000 -3.13999 D115 3.14000 -0.00000 -0.00000 0.00000 0.00000 3.14000 D116 -0.00045 -0.00000 -0.00001 0.00000 -0.00000 -0.00046 D117 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13837 0.00000 0.00000 0.00000 0.00001 3.13838 D120 -0.00227 -0.00000 0.00000 -0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 -0.00000 0.00000 -0.00000 -3.14133 D123 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14150 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000567 0.000006 NO RMS Displacement 0.000144 0.000004 NO Predicted change in Energy=-1.939259D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763572 -1.595289 2.560080 2 9 0 -3.572593 -1.272318 1.666726 3 9 0 -6.950256 -1.307270 -1.570931 4 8 0 -0.926193 0.488313 -1.189521 5 7 0 -2.337227 2.045234 0.855953 6 7 0 1.552322 -0.731092 0.280540 7 7 0 -2.056074 2.825281 -0.211292 8 7 0 -3.813944 3.660588 0.926460 9 7 0 8.536381 1.812188 -1.368917 10 6 0 -1.598760 -0.113580 -0.111418 11 6 0 -0.842035 -1.436808 0.230495 12 6 0 -1.565786 0.843156 1.104087 13 6 0 -3.049149 -0.441366 -0.492646 14 6 0 -0.675932 -2.318573 -1.010181 15 6 0 0.497093 -1.198495 0.876644 16 6 0 -3.964431 -0.998963 0.401796 17 6 0 -3.520035 -0.192986 -1.784315 18 6 0 2.634612 -0.650792 1.128934 19 6 0 -5.275854 -1.299040 0.071201 20 6 0 -4.827871 -0.476917 -2.166480 21 6 0 -3.386913 2.555388 1.518383 22 6 0 2.388941 -1.078330 2.411132 23 6 0 -5.685276 -1.026125 -1.225722 24 6 0 3.909299 -0.131166 0.612473 25 6 0 -2.971923 3.777320 -0.126872 26 6 0 5.071632 -0.109711 1.399204 27 6 0 3.974903 0.359433 -0.700550 28 6 0 6.261778 0.388677 0.895857 29 6 0 5.160146 0.859891 -1.215723 30 6 0 6.313234 0.878155 -0.418264 31 6 0 7.538636 1.392787 -0.942179 32 1 0 -1.464020 -1.965957 0.958855 33 1 0 -0.528778 1.131622 1.293828 34 1 0 -1.974353 0.369046 1.996211 35 1 0 -0.042105 -1.822131 -1.746469 36 1 0 -1.646854 -2.529392 -1.465654 37 1 0 -0.212339 -3.269178 -0.733945 38 1 0 -1.187058 1.430127 -1.201665 39 1 0 -2.827020 0.228695 -2.503455 40 1 0 -5.949582 -1.729903 0.802149 41 1 0 -5.180020 -0.279588 -3.172685 42 1 0 -3.793543 2.101732 2.411518 43 1 0 3.058292 -1.114249 3.258716 44 1 0 -3.024260 4.579881 -0.849902 45 1 0 5.054359 -0.489713 2.415221 46 1 0 3.078641 0.343203 -1.310231 47 1 0 7.153864 0.399470 1.512874 48 1 0 5.198851 1.237991 -2.231839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439000 0.000000 3 F 8.755075 4.678915 0.000000 4 O 4.610446 4.273336 6.297533 0.000000 5 N 5.076653 3.631754 6.197507 2.932402 0.000000 6 N 2.562277 5.336590 8.720880 3.129067 4.813281 7 N 5.930628 4.755744 6.548253 2.773983 1.351492 8 N 7.158673 4.993976 6.383810 4.783284 2.189756 9 N 9.352244 12.859104 15.798979 9.556418 11.101337 10 C 3.861732 2.898360 5.673939 1.406032 2.478229 11 C 2.833736 3.089622 6.369637 2.393662 3.840756 12 C 3.673124 2.969691 6.385340 2.407411 1.449718 13 C 5.018717 2.372206 4.138976 2.420100 2.916973 14 C 3.916896 4.080579 6.379993 2.823722 5.028435 15 C 1.749975 4.146327 7.839991 3.023260 4.307618 16 C 5.231425 1.352149 3.591915 3.738338 3.481550 17 C 6.260153 3.616269 3.612973 2.746992 3.657824 18 C 2.537921 6.261383 9.979475 4.399106 5.662355 19 C 6.538880 2.333990 2.345269 4.868634 4.520568 20 C 7.406441 4.111187 2.355564 4.136328 4.658289 21 C 5.961525 3.835077 6.096015 4.202461 1.341980 22 C 1.712091 6.010962 10.155286 5.138987 5.874682 23 C 7.499592 3.590306 1.341039 4.994367 4.997604 24 C 3.978998 7.641491 11.139138 5.197396 6.619296 25 C 7.073794 5.392276 6.615550 4.016441 2.090193 26 C 4.702548 8.726159 12.441127 6.559957 7.734992 27 C 4.976474 8.076590 11.085782 4.927113 6.716220 28 C 6.077502 10.003400 13.546923 7.485029 8.757206 29 C 6.294002 9.440104 12.307908 6.097728 7.868130 30 C 6.766625 10.329632 13.491660 7.290825 8.821348 31 C 8.191209 11.720434 14.751733 8.516606 10.059405 32 H 2.768300 2.329871 6.077209 3.305786 4.106426 33 H 3.272553 3.896510 7.442474 2.595921 2.072899 34 H 3.416547 2.314521 6.347767 3.355854 2.059483 35 H 4.387133 4.941309 6.929533 2.535736 5.195834 36 H 4.784270 3.885938 5.443412 3.114827 5.176261 37 H 3.821637 4.587154 7.067471 3.851737 5.940194 38 H 5.206614 4.606696 6.390942 0.977349 2.436192 39 H 6.469827 4.494367 4.497762 2.325289 3.850368 40 H 6.940813 2.570400 2.609880 5.841376 5.225291 41 H 8.361935 5.195116 2.599130 4.755803 5.451257 42 H 5.870037 3.462332 6.119316 4.877735 2.131627 43 H 2.446473 6.821148 11.114575 6.183133 6.698300 44 H 8.006770 6.393928 7.112797 4.610656 3.131516 45 H 4.433299 8.694655 12.675511 7.051078 7.968238 46 H 4.908829 7.463987 10.167143 4.009280 6.076256 47 H 6.775805 10.857045 14.537848 8.520455 9.655096 48 H 7.117700 9.921627 12.430444 6.258163 8.184043 6 7 8 9 10 6 N 0.000000 7 N 5.090207 0.000000 8 N 6.964257 2.254401 0.000000 9 N 7.613545 10.703576 12.697081 0.000000 10 C 3.234852 2.975906 4.497619 10.392832 0.000000 11 C 2.496695 4.453590 5.941385 10.053297 1.562200 12 C 3.588744 2.428873 3.608834 10.445504 1.547218 13 C 4.674964 3.425834 4.407357 11.835154 1.535060 14 C 3.025090 5.385373 7.024817 10.102405 2.553699 15 C 1.298966 4.888050 6.496015 8.873382 2.558497 16 C 5.524583 4.317702 4.691411 12.934771 2.577536 17 C 5.502907 3.705067 4.720669 12.229082 2.548762 18 C 1.377525 5.990144 7.759696 6.865596 4.443930 19 C 6.854952 5.239924 5.240854 14.231356 3.867775 20 C 6.838083 4.733934 5.264340 13.582317 3.844796 21 C 6.060466 2.199033 1.324460 12.290393 3.602379 22 C 2.315152 6.470969 7.945903 7.773988 4.816198 23 C 7.398560 5.388274 5.486260 14.502829 4.332900 24 C 2.454676 6.708565 8.609557 5.395592 5.555451 25 C 6.400043 1.323739 1.353564 11.740761 4.126126 26 C 3.744739 7.874774 9.663959 4.833288 6.839307 27 C 2.832081 6.533947 8.614577 4.833662 5.624636 28 C 4.879701 8.737819 10.593702 3.511325 7.940713 29 C 4.217396 7.546222 9.641947 3.511310 6.917365 30 C 5.073883 8.595316 10.588199 2.592014 7.979808 31 C 6.468529 9.728550 11.726713 1.163399 9.297919 32 H 3.329162 4.967467 6.097639 10.940791 2.143581 33 H 2.971099 2.732490 4.162084 9.472617 2.161043 34 H 4.073238 3.303459 3.919529 11.130242 2.194562 35 H 2.800237 5.292568 7.171577 9.324229 2.831203 36 H 4.064209 5.514835 6.980998 11.070544 2.769912 37 H 3.253473 6.388658 7.984370 10.137237 3.502499 38 H 3.791042 1.918979 4.050234 9.732379 1.934210 39 H 5.277353 3.548328 4.951386 11.529158 2.710649 40 H 7.586057 6.077513 5.799465 15.069939 4.730408 41 H 7.579779 5.307458 5.847576 13.991739 4.714270 42 H 6.414377 3.228228 2.153100 12.899711 4.011220 43 H 3.359209 7.329228 8.687123 7.745223 5.835004 44 H 7.101368 2.103290 2.150387 11.898652 4.960442 45 H 4.108454 8.273210 9.903949 5.634086 7.126666 46 H 2.452409 5.808069 7.969665 5.652281 4.850142 47 H 5.845862 9.678856 11.457381 3.494545 8.916836 48 H 4.846288 7.696495 9.852629 3.494774 7.247788 11 12 13 14 15 11 C 0.000000 12 C 2.546608 0.000000 13 C 2.526893 2.529806 0.000000 14 C 1.531135 3.906212 3.069838 0.000000 15 C 1.505844 2.911278 3.876085 2.488106 0.000000 16 C 3.157595 3.104853 1.395952 3.814351 4.491157 17 C 3.574665 3.638068 1.397081 3.634051 4.922303 18 C 3.675880 4.458234 5.914265 4.279837 2.220949 19 C 4.438817 4.406865 2.451885 4.834057 5.829731 20 C 4.749081 4.804206 2.442711 4.686931 6.175478 21 C 4.906392 2.533748 3.624756 6.123605 5.439574 22 C 3.914447 4.586975 6.197619 4.757839 2.438889 23 C 5.074072 5.088459 2.797947 5.177876 6.532331 24 C 4.942245 5.582791 7.052483 5.333113 3.584986 25 C 5.643692 3.478764 4.235217 6.573562 6.148158 26 C 6.172401 6.711958 8.344830 6.612012 4.731271 27 C 5.224578 5.847217 7.072610 5.375672 4.124299 28 C 7.364732 7.843512 9.450412 7.687263 5.979221 29 C 6.587302 7.114771 8.343179 6.648661 5.509902 30 C 7.548366 8.024821 9.455205 7.708299 6.310052 31 C 8.922859 9.347716 10.754878 9.014319 7.720504 32 H 1.094245 2.814705 2.635122 2.150005 2.107539 33 H 2.797434 1.092978 3.466707 4.151380 2.579902 34 H 2.767852 1.089767 2.829552 4.236459 3.133474 35 H 2.167198 4.189394 3.538488 1.091014 2.749614 36 H 2.172186 4.240780 2.696856 1.092973 3.442987 37 H 2.164311 4.703347 4.012760 1.093104 2.717540 38 H 3.223265 2.409245 2.733602 3.788227 3.750385 39 H 3.766769 3.870740 2.131121 3.653166 4.950926 40 H 5.147789 5.092098 3.427730 5.607357 6.468970 41 H 5.633729 5.710869 3.427739 5.396359 7.033568 42 H 5.097992 2.873376 3.931365 6.400516 5.626446 43 H 4.948406 5.464061 7.199050 5.798129 3.498728 44 H 6.490755 4.461875 5.034002 7.288964 6.983589 45 H 6.359048 6.879094 8.609581 6.922019 4.861920 46 H 4.573180 5.258288 6.231678 4.612147 3.718016 47 H 8.303663 8.740496 10.432191 8.663675 6.875382 48 H 7.050528 7.552788 8.595030 6.975290 6.140493 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648107 6.824683 0.000000 19 C 1.385341 2.783737 8.007153 0.000000 20 C 2.759367 1.391798 8.159574 2.425653 0.000000 21 C 3.770107 4.298732 6.833010 4.529796 4.984922 22 C 6.664013 7.300795 1.373745 8.017049 8.567299 23 C 2.368726 2.386297 8.654815 1.387126 1.386289 24 C 7.924209 7.806627 1.470228 9.274909 9.174981 25 C 4.906878 4.337151 7.253858 5.578240 5.069820 26 C 9.134333 9.162886 2.510952 10.499932 10.528491 27 C 8.129787 7.593011 2.482730 9.429880 8.963106 28 C 10.331747 10.159012 3.780364 11.689542 11.537222 29 C 9.451435 8.762271 3.762699 10.734396 10.121832 30 C 10.479813 9.985320 4.273612 11.801979 11.358552 31 C 11.825705 11.203485 5.702208 13.133317 12.566830 32 H 2.738147 3.859482 4.307827 3.970238 4.827055 33 H 4.139907 4.491901 3.634725 5.471532 5.748334 34 H 2.893790 4.122789 4.799459 4.169902 5.117247 35 H 4.547229 3.840773 4.099365 5.565040 4.988944 36 H 3.346752 3.011502 5.347147 4.128599 3.850024 37 H 4.530119 4.637573 4.293180 5.492621 5.581399 38 H 4.023104 2.901165 4.936303 5.078069 4.221754 39 H 3.352810 1.084089 6.617944 3.867766 2.148219 40 H 2.152993 3.867119 8.657925 1.083438 3.411887 41 H 3.843446 2.165785 8.928057 3.401656 1.084157 42 H 3.698986 4.790151 7.109332 4.386294 5.355122 43 H 7.582475 8.339980 2.220420 8.924818 9.593254 44 H 5.794323 4.888679 7.956040 6.362375 5.527893 45 H 9.254826 9.552193 2.745115 10.623688 10.892687 46 H 7.371385 6.637378 2.671089 8.625711 7.994917 47 H 11.260844 11.187251 4.655545 12.627797 12.564541 48 H 9.793147 8.846860 4.630078 11.020887 10.172528 21 22 23 24 25 21 C 0.000000 22 C 6.881961 0.000000 23 C 5.063578 8.855643 0.000000 24 C 7.827704 2.538461 9.809984 0.000000 25 C 2.090980 7.665354 5.625197 7.948214 0.000000 26 C 8.869269 3.026393 11.110406 1.403718 9.062930 27 C 7.996388 3.776904 9.773159 1.403218 7.763340 28 C 9.908553 4.409880 12.216172 2.425840 9.888888 29 C 9.132484 4.958867 11.008194 2.426749 8.707900 30 C 10.032775 5.218563 12.175488 2.803578 9.731609 31 C 11.259379 6.623479 13.446314 4.232193 10.808448 32 H 4.945013 4.212161 4.845066 5.688497 6.036373 33 H 3.201011 3.826922 6.131352 4.664269 3.871313 34 H 2.646457 4.615776 5.108650 6.064842 4.137506 35 H 6.403879 4.873282 5.722777 4.902812 6.523862 36 H 6.147135 5.781236 4.315812 6.398510 6.582003 37 H 7.005460 4.632277 5.935164 5.352370 7.591902 38 H 3.674810 5.668547 5.125204 5.630417 3.138508 39 H 4.679974 7.284760 3.372952 7.430781 4.273392 40 H 5.044203 8.517296 2.162735 9.989468 6.329221 41 H 5.767013 9.439607 2.145522 9.847090 5.532737 42 H 1.081130 6.952403 5.156709 8.219257 3.150568 43 H 7.618114 1.080610 9.826898 2.948435 8.470723 44 H 3.136696 8.482478 6.216876 8.509215 1.081488 45 H 9.018427 2.729641 11.352708 2.165553 9.438803 46 H 7.395823 4.042893 8.870650 2.147512 7.057111 47 H 10.758996 5.069049 13.205141 3.408739 10.799546 48 H 9.461238 5.900688 11.162558 3.409933 8.811391 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789116 0.000000 29 C 2.790305 1.385880 2.427839 0.000000 30 C 2.412601 2.411753 1.403264 1.402101 0.000000 31 C 3.718290 3.718386 2.452953 2.452757 1.428615 32 H 6.808400 6.143529 8.076895 7.522884 8.394707 33 H 5.737299 4.985676 6.842660 6.223788 7.057523 34 H 7.087421 6.531942 8.309334 7.839549 8.647138 35 H 6.243233 4.689299 7.183906 5.876934 7.031786 36 H 7.694175 6.366698 8.754332 7.608216 8.721892 37 H 6.515590 5.540842 7.612513 6.793005 7.738419 38 H 6.950311 5.295597 7.808290 6.372784 7.561269 39 H 8.816687 7.038019 9.705007 8.114893 9.397556 40 H 11.155656 10.252748 12.394131 11.584684 12.596350 41 H 11.226193 9.504337 12.162005 10.585233 11.875273 42 H 9.192747 8.548060 10.312191 9.740000 10.566540 43 H 2.918976 4.322927 4.254905 5.323121 5.299481 44 H 9.622589 8.174520 10.336555 8.997592 10.053750 45 H 1.084892 3.405041 2.130234 3.875097 3.388874 46 H 3.393844 1.084094 3.873145 2.146756 3.397701 47 H 2.146596 3.873841 1.084732 3.410592 2.159882 48 H 3.875172 2.148199 3.410811 1.084873 2.158793 31 32 33 34 35 31 C 0.000000 32 H 9.795045 0.000000 33 H 8.375625 3.252980 0.000000 34 H 10.008953 2.605530 1.778919 0.000000 35 H 8.273465 3.059625 4.266721 4.747894 0.000000 36 H 10.001537 2.495823 4.718883 4.526887 1.776033 37 H 9.047370 2.476017 4.855825 4.878024 1.774297 38 H 8.729632 4.034593 2.598062 3.460078 3.490689 39 H 10.547014 4.319937 4.529521 4.581892 3.540433 40 H 13.954422 4.494502 6.149406 4.651216 6.434457 41 H 13.020607 5.807075 6.601160 6.116741 5.550829 42 H 11.839264 4.907444 3.584556 2.546396 6.838043 43 H 6.633719 5.144518 4.666025 5.396444 5.930045 44 H 11.033624 6.968066 4.765869 5.189778 7.119188 45 H 4.581219 6.840290 5.920951 7.093366 6.713342 46 H 4.596590 5.578238 4.518428 6.038707 3.823354 47 H 2.676193 8.953776 7.720558 9.141056 8.206144 48 H 2.676151 8.052307 6.726617 8.371758 6.088313 36 37 38 39 40 36 H 0.000000 37 H 1.772150 0.000000 38 H 3.994858 4.822065 0.000000 39 H 3.174408 4.711989 2.414036 0.000000 40 H 4.929055 6.135545 6.056624 4.951113 0.000000 41 H 4.523145 6.289909 4.769884 2.498566 4.300575 42 H 6.409996 7.180922 4.505541 5.347840 4.681879 43 H 6.816208 5.593039 6.662721 8.345239 9.357112 44 H 7.267610 8.338350 3.663331 4.658966 7.148437 45 H 8.007980 6.736526 7.464780 9.318027 11.190478 46 H 5.532293 4.920565 4.403338 6.026087 9.500986 47 H 9.741791 8.530424 8.831872 10.760024 13.294347 48 H 7.851362 7.199947 6.471322 8.093642 11.929000 41 42 43 44 45 41 H 0.000000 42 H 6.227064 0.000000 43 H 10.484721 7.616294 0.000000 44 H 5.801471 4.167718 9.289849 0.000000 45 H 11.662392 9.219598 2.255175 10.080967 0.000000 46 H 8.488940 8.010665 4.795816 7.443571 4.298395 47 H 13.211370 11.115349 4.702448 11.254011 2.452101 48 H 10.531344 10.157261 6.345173 8.983180 4.959940 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.478971 4.306747 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743523 0.0623743 0.0594901 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8747711655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000011 0.000012 Rot= 1.000000 -0.000002 -0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3400 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1485 494. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000542 0.000001262 -0.000002735 2 9 -0.000000000 -0.000000100 -0.000000538 3 9 -0.000000322 0.000001733 0.000000035 4 8 0.000000420 -0.000002166 0.000000809 5 7 0.000001468 0.000001312 0.000002938 6 7 0.000000506 0.000001917 -0.000000480 7 7 -0.000005423 -0.000003575 -0.000000897 8 7 -0.000001471 -0.000000937 0.000000385 9 7 0.000000144 -0.000001083 -0.000000275 10 6 -0.000002479 0.000007690 0.000001298 11 6 0.000003623 -0.000004066 0.000000613 12 6 0.000001882 -0.000002041 -0.000001329 13 6 0.000000541 -0.000000055 -0.000001351 14 6 0.000000297 0.000002095 0.000001460 15 6 -0.000001910 -0.000004997 -0.000000850 16 6 -0.000000417 0.000000252 0.000000367 17 6 0.000000420 0.000001002 0.000001530 18 6 -0.000001534 -0.000000370 -0.000001098 19 6 0.000000389 0.000000817 -0.000000564 20 6 -0.000000344 0.000001985 -0.000000629 21 6 0.000001740 -0.000000168 0.000001440 22 6 0.000001013 -0.000003087 -0.000000067 23 6 -0.000000561 0.000002230 -0.000000019 24 6 0.000000451 -0.000001397 -0.000001039 25 6 0.000004995 0.000005305 0.000005842 26 6 -0.000000097 -0.000001663 -0.000000775 27 6 -0.000000174 0.000000334 -0.000001060 28 6 0.000000259 -0.000001330 -0.000000823 29 6 0.000000164 -0.000000453 0.000000212 30 6 0.000000315 -0.000001155 -0.000000315 31 6 -0.000000117 0.000000262 0.000000757 32 1 -0.000000262 0.000000129 -0.000000739 33 1 0.000000288 -0.000000566 0.000000505 34 1 -0.000000589 -0.000000692 0.000000107 35 1 -0.000001027 0.000000999 -0.000001391 36 1 -0.000000545 0.000000607 -0.000002796 37 1 -0.000001135 0.000000050 -0.000002909 38 1 -0.000001312 0.000000804 0.000001957 39 1 0.000000002 0.000002395 0.000000106 40 1 -0.000000016 0.000000450 -0.000000221 41 1 -0.000000142 0.000002658 0.000000375 42 1 0.000000358 -0.000001156 0.000001280 43 1 0.000000100 -0.000002760 -0.000000805 44 1 0.000000322 0.000000939 0.000002878 45 1 -0.000000299 -0.000002259 -0.000000629 46 1 0.000000058 0.000000263 -0.000000002 47 1 0.000000276 -0.000001898 -0.000000673 48 1 -0.000000396 0.000000480 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007690 RMS 0.000001740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004207 RMS 0.000000791 Search for a local minimum. Step number 18 out of a maximum of 288 All quantities 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 DE= -1.57D-09 DEPred=-1.94D-09 R= 8.08D-01 Trust test= 8.08D-01 RLast= 5.86D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00112 0.00217 0.00330 0.00482 0.00507 Eigenvalues --- 0.00833 0.00936 0.01283 0.01474 0.01497 Eigenvalues --- 0.01773 0.01820 0.01939 0.02032 0.02051 Eigenvalues --- 0.02116 0.02123 0.02156 0.02164 0.02165 Eigenvalues --- 0.02176 0.02186 0.02200 0.02203 0.02223 Eigenvalues --- 0.02232 0.02263 0.02267 0.02274 0.02435 Eigenvalues --- 0.02499 0.02699 0.02892 0.03483 0.04208 Eigenvalues --- 0.04503 0.04906 0.04991 0.05405 0.05522 Eigenvalues --- 0.05593 0.05730 0.05912 0.05976 0.06512 Eigenvalues --- 0.07539 0.08155 0.08639 0.09428 0.12535 Eigenvalues --- 0.15270 0.15680 0.15904 0.15990 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16005 Eigenvalues --- 0.16009 0.16022 0.16032 0.16450 0.17281 Eigenvalues --- 0.18116 0.20004 0.20563 0.22071 0.22362 Eigenvalues --- 0.22963 0.23175 0.23505 0.23589 0.23825 Eigenvalues --- 0.23924 0.24044 0.24409 0.24819 0.24985 Eigenvalues --- 0.25008 0.25042 0.25329 0.25672 0.25811 Eigenvalues --- 0.26035 0.27495 0.28471 0.28779 0.29836 Eigenvalues --- 0.31204 0.31937 0.33019 0.33746 0.34454 Eigenvalues --- 0.34501 0.34621 0.34791 0.34824 0.35112 Eigenvalues --- 0.35413 0.35428 0.35433 0.35500 0.35524 Eigenvalues --- 0.35558 0.35583 0.35758 0.35815 0.35862 Eigenvalues --- 0.35977 0.40327 0.41196 0.41424 0.42224 Eigenvalues --- 0.42872 0.43911 0.45095 0.45174 0.45979 Eigenvalues --- 0.46598 0.46862 0.47188 0.47353 0.47565 Eigenvalues --- 0.47943 0.48091 0.48131 0.48873 0.51720 Eigenvalues --- 0.53071 0.54507 0.55037 0.56975 0.58198 Eigenvalues --- 0.60947 0.63597 1.25594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-8.58097928D-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= 1.11794912D-03 Quartic linear search produced a step of -0.16815. Iteration 1 RMS(Cart)= 0.00004888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 0.00001 0.00001 3.30698 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65702 -0.00000 0.00000 -0.00001 -0.00001 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73957 0.00000 0.00000 0.00000 0.00000 2.73957 R9 2.53598 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 0.00000 0.00000 2.60315 R12 2.50150 0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95213 0.00000 -0.00000 0.00002 0.00002 2.95215 R17 2.92382 -0.00000 0.00000 -0.00002 -0.00001 2.92381 R18 2.90084 -0.00000 -0.00000 0.00001 0.00000 2.90085 R19 2.89343 -0.00000 0.00000 -0.00001 -0.00001 2.89342 R20 2.84563 -0.00000 0.00000 -0.00001 -0.00001 2.84563 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 -0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63796 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61792 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 0.00000 -0.00000 0.00000 0.00000 2.61971 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 -0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 -0.00000 0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 -0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86959 -0.00000 -0.00000 -0.00001 -0.00001 1.86958 A3 2.09791 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91040 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A5 2.27438 -0.00000 -0.00000 0.00000 0.00000 2.27438 A6 1.95692 -0.00000 -0.00000 0.00001 0.00000 1.95692 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 -0.00000 0.00000 0.00000 1.87414 A10 1.90443 0.00000 -0.00000 0.00001 0.00001 1.90444 A11 1.93151 -0.00000 -0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00001 -0.00001 1.90833 A14 1.92546 0.00000 0.00000 -0.00001 -0.00000 1.92546 A15 1.94228 -0.00000 0.00000 -0.00002 -0.00001 1.94227 A16 1.97211 0.00000 -0.00000 0.00001 0.00000 1.97212 A17 1.85454 0.00000 0.00000 -0.00001 -0.00000 1.85453 A18 1.92022 -0.00000 -0.00000 0.00001 0.00001 1.92023 A19 1.89920 0.00000 -0.00000 0.00001 0.00001 1.89921 A20 1.87171 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94650 0.00000 0.00000 0.00000 0.00001 1.94650 A22 1.89205 -0.00000 -0.00000 0.00000 0.00000 1.89205 A23 1.87691 -0.00000 -0.00000 -0.00000 -0.00000 1.87691 A24 1.89632 -0.00000 -0.00000 0.00001 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 -0.00001 -0.00001 1.94562 A26 1.90543 0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 -0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 -0.00000 -0.00000 0.00001 0.00000 1.92605 A31 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93091 A32 1.91990 0.00000 -0.00000 0.00001 0.00001 1.91991 A33 1.89928 -0.00000 0.00000 -0.00001 -0.00001 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00001 -0.00001 1.89053 A36 1.98160 -0.00000 0.00000 -0.00001 -0.00000 1.98159 A37 2.10867 0.00000 0.00000 -0.00000 0.00000 2.10867 A38 2.19254 -0.00000 -0.00000 0.00001 0.00000 2.19254 A39 2.08306 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0.00000 1.92298 A58 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A59 2.25449 0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 -0.00000 0.00000 0.00000 2.06900 A61 2.08493 0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12520 -0.00000 -0.00000 0.00000 0.00000 2.12520 A64 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07188 0.00000 0.00000 -0.00000 -0.00000 2.07188 A66 2.00204 -0.00000 -0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 -0.00000 0.00000 0.00000 2.10989 A70 2.10174 -0.00000 -0.00000 -0.00000 -0.00000 2.10174 A71 2.07155 0.00000 0.00000 -0.00000 0.00000 2.07155 A72 2.11072 -0.00000 -0.00000 0.00000 0.00000 2.11072 A73 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09832 A75 2.09137 -0.00000 -0.00000 0.00000 0.00000 2.09137 A76 2.09851 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Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-9.243336D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763567 -1.595301 2.560082 2 9 0 -3.572607 -1.272317 1.666724 3 9 0 -6.950256 -1.307297 -1.570949 4 8 0 -0.926203 0.488291 -1.189534 5 7 0 -2.337232 2.045225 0.855934 6 7 0 1.552314 -0.731096 0.280545 7 7 0 -2.056091 2.825257 -0.211324 8 7 0 -3.813834 3.660681 0.926536 9 7 0 8.536358 1.812208 -1.368927 10 6 0 -1.598763 -0.113594 -0.111426 11 6 0 -0.842036 -1.436831 0.230492 12 6 0 -1.565800 0.843140 1.104072 13 6 0 -3.049153 -0.441390 -0.492654 14 6 0 -0.675945 -2.318583 -1.010189 15 6 0 0.497091 -1.198524 0.876637 16 6 0 -3.964438 -0.998976 0.401789 17 6 0 -3.520035 -0.193015 -1.784326 18 6 0 2.634607 -0.650800 1.128938 19 6 0 -5.275860 -1.299053 0.071190 20 6 0 -4.827868 -0.476950 -2.166496 21 6 0 -3.386849 2.555444 1.518422 22 6 0 2.388940 -1.078364 2.411128 23 6 0 -5.685277 -1.026149 -1.225736 24 6 0 3.909287 -0.131161 0.612476 25 6 0 -2.971831 3.777392 -0.126814 26 6 0 5.071609 -0.109650 1.399222 27 6 0 3.974897 0.359396 -0.700562 28 6 0 6.261750 0.388747 0.895873 29 6 0 5.160135 0.859864 -1.215737 30 6 0 6.313213 0.878180 -0.418264 31 6 0 7.538609 1.392823 -0.942180 32 1 0 -1.464025 -1.965974 0.958852 33 1 0 -0.528792 1.131597 1.293834 34 1 0 -1.974386 0.369029 1.996187 35 1 0 -0.042089 -1.822157 -1.746464 36 1 0 -1.646868 -2.529354 -1.465684 37 1 0 -0.212399 -3.269216 -0.733970 38 1 0 -1.187060 1.430107 -1.201664 39 1 0 -2.827016 0.228666 -2.503463 40 1 0 -5.949590 -1.729910 0.802141 41 1 0 -5.180014 -0.279628 -3.172703 42 1 0 -3.793476 2.101793 2.411561 43 1 0 3.058297 -1.114303 3.258707 44 1 0 -3.024149 4.579966 -0.849831 45 1 0 5.054329 -0.489611 2.415255 46 1 0 3.078643 0.343129 -1.310253 47 1 0 7.153827 0.399584 1.512902 48 1 0 5.198840 1.237931 -2.231865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439010 0.000000 3 F 8.755080 4.678916 0.000000 4 O 4.610455 4.273336 6.297525 0.000000 5 N 5.076662 3.631751 6.197513 2.932402 0.000000 6 N 2.562276 5.336593 8.720879 3.129070 4.813272 7 N 5.930640 4.755733 6.548239 2.773977 1.351492 8 N 7.158660 4.994050 6.383994 4.783327 2.189757 9 N 9.352246 12.859101 15.798966 9.556411 11.101317 10 C 3.861737 2.898364 5.673941 1.406029 2.478230 11 C 2.833736 3.089636 6.369641 2.393668 3.840768 12 C 3.673133 2.969682 6.385334 2.407411 1.449720 13 C 5.018719 2.372205 4.138976 2.420095 2.916980 14 C 3.916907 4.080587 6.379978 2.823709 5.028430 15 C 1.749979 4.146339 7.839993 3.023272 4.307635 16 C 5.231430 1.352149 3.591917 3.738334 3.481552 17 C 6.260153 3.616268 3.612973 2.746983 3.657829 18 C 2.537921 6.261390 9.979477 4.399115 5.662354 19 C 6.538885 2.333991 2.345270 4.868628 4.520570 20 C 7.406442 4.111188 2.355565 4.136318 4.658296 21 C 5.961517 3.835134 6.096134 4.202490 1.341980 22 C 1.712090 6.010974 10.155291 5.139003 5.874703 23 C 7.499596 3.590306 1.341040 4.994359 4.997609 24 C 3.978998 7.641493 11.139134 5.197396 6.619284 25 C 7.073785 5.392334 6.615698 4.016485 2.090195 26 C 4.702550 8.726157 12.441121 6.559950 7.734957 27 C 4.976473 8.076592 11.085775 4.927118 6.716224 28 C 6.077504 10.003396 13.546914 7.485019 8.757168 29 C 6.294001 9.440104 12.307897 6.097727 7.868126 30 C 6.766626 10.329630 13.491649 7.290818 8.821324 31 C 8.191210 11.720430 14.751719 8.516597 10.059378 32 H 2.768302 2.329885 6.077210 3.305787 4.106434 33 H 3.272545 3.896493 7.442472 2.595938 2.072902 34 H 3.416571 2.314492 6.347740 3.355849 2.059482 35 H 4.387126 4.941329 6.929549 2.535744 5.195844 36 H 4.784291 3.885948 5.443384 3.114770 5.176223 37 H 3.821685 4.587149 7.067416 3.851742 5.940202 38 H 5.206608 4.606689 6.390945 0.977349 2.436181 39 H 6.469825 4.494365 4.497763 2.325275 3.850367 40 H 6.940817 2.570397 2.609883 5.841369 5.225292 41 H 8.361936 5.195117 2.599130 4.755793 5.451264 42 H 5.870026 3.462395 6.119439 4.877758 2.131624 43 H 2.446472 6.821164 11.114583 6.183154 6.698333 44 H 8.006761 6.393987 7.112960 4.610703 3.131518 45 H 4.433302 8.694651 12.675508 7.051068 7.968189 46 H 4.908826 7.463992 10.167137 4.009294 6.076281 47 H 6.775808 10.857039 14.537838 8.520441 9.655047 48 H 7.117697 9.921624 12.430428 6.258161 8.184046 6 7 8 9 10 6 N 0.000000 7 N 5.090202 0.000000 8 N 6.964234 2.254400 0.000000 9 N 7.613542 10.703563 12.696977 0.000000 10 C 3.234847 2.975899 4.497672 10.392819 0.000000 11 C 2.496693 4.453596 5.941438 10.053290 1.562210 12 C 3.588739 2.428876 3.608838 10.445496 1.547212 13 C 4.674961 3.425828 4.407473 11.835143 1.535062 14 C 3.025102 5.385357 7.024873 10.102408 2.553692 15 C 1.298965 4.888068 6.496032 8.873380 2.558505 16 C 5.524582 4.317691 4.691528 12.934763 2.577540 17 C 5.502903 3.705055 4.720811 12.229067 2.548761 18 C 1.377526 5.990151 7.759653 6.865595 4.443930 19 C 6.854952 5.239911 5.241001 14.231347 3.867778 20 C 6.838079 4.733922 5.264513 13.582300 3.844796 21 C 6.060446 2.199031 1.324460 12.290323 3.602419 22 C 2.315151 6.470997 7.945877 7.773992 4.816206 23 C 7.398558 5.388261 5.486433 14.502816 4.332902 24 C 2.454674 6.708560 8.609489 5.395593 5.555444 25 C 6.400023 1.323739 1.353564 11.740664 4.126176 26 C 3.744739 7.874747 9.663846 4.833287 6.839293 27 C 2.832076 6.533959 8.614537 4.833663 5.624632 28 C 4.879699 8.737788 10.593578 3.511324 7.940697 29 C 4.217391 7.546226 9.641889 3.511311 6.917357 30 C 5.073881 8.595299 10.588101 2.592014 7.979795 31 C 6.468526 9.728529 11.726604 1.163399 9.297904 32 H 3.329162 4.967469 6.097696 10.940789 2.143586 33 H 2.971091 2.732512 4.162051 9.472616 2.161040 34 H 4.073244 3.303458 3.919527 11.130251 2.194551 35 H 2.800232 5.292571 7.171645 9.324210 2.831213 36 H 4.064211 5.514774 6.981045 11.070528 2.769878 37 H 3.253538 6.388659 7.984428 10.137297 3.502501 38 H 3.791030 1.918966 4.050264 9.732359 1.934201 39 H 5.277346 3.548311 4.951508 11.529139 2.710644 40 H 7.586056 6.077499 5.799603 15.069930 4.730410 41 H 7.579775 5.307445 5.847755 13.991721 4.714270 42 H 6.414355 3.228224 2.153101 12.899641 4.011255 43 H 3.359209 7.329271 8.687099 7.745231 5.835017 44 H 7.101348 2.103291 2.150387 11.898540 4.960491 45 H 4.108456 8.273169 9.903814 5.634086 7.126650 46 H 2.452402 5.808106 7.969668 5.652282 4.850145 47 H 5.845861 9.678813 11.457232 3.494543 8.916817 48 H 4.846280 7.696506 9.852589 3.494779 7.247778 11 12 13 14 15 11 C 0.000000 12 C 2.546614 0.000000 13 C 2.526897 2.529800 0.000000 14 C 1.531131 3.906204 3.069822 0.000000 15 C 1.505840 2.911295 3.876088 2.488103 0.000000 16 C 3.157603 3.104844 1.395951 3.814346 4.491163 17 C 3.574667 3.638062 1.397081 3.634029 4.922303 18 C 3.675880 4.458238 5.914265 4.279850 2.220952 19 C 4.438824 4.406857 2.451884 4.834050 5.829736 20 C 4.749082 4.804201 2.442712 4.686910 6.175477 21 C 4.906434 2.533750 3.624842 6.123643 5.439591 22 C 3.914445 4.586997 6.197624 4.757844 2.438892 23 C 5.074076 5.088452 2.797947 5.177862 6.532332 24 C 4.942241 5.582786 7.052477 5.333123 3.584986 25 C 5.643741 3.478770 4.235320 6.573610 6.148177 26 C 6.172400 6.711938 8.344819 6.612036 4.731274 27 C 5.224570 5.847224 7.072606 5.375664 4.124294 28 C 7.364729 7.843491 9.450399 7.687283 5.979221 29 C 6.587293 7.114772 8.343172 6.648654 5.509897 30 C 7.548360 8.024810 9.455194 7.708307 6.310051 31 C 8.922853 9.347704 10.754865 9.014325 7.720502 32 H 1.094245 2.814706 2.635120 2.150006 2.107538 33 H 2.797434 1.092978 3.466705 4.151375 2.579914 34 H 2.767856 1.089767 2.829529 4.236449 3.133499 35 H 2.167197 4.189398 3.538501 1.091014 2.749598 36 H 2.172182 4.240747 2.696810 1.092974 3.442984 37 H 2.164317 4.703357 4.012731 1.093104 2.717572 38 H 3.223266 2.409231 2.733603 3.788215 3.750387 39 H 3.766767 3.870731 2.131120 3.653143 4.950923 40 H 5.147795 5.092089 3.427728 5.607353 6.468973 41 H 5.633730 5.710864 3.427740 5.396336 7.033566 42 H 5.098031 2.873374 3.931445 6.400554 5.626460 43 H 4.948405 5.464093 7.199060 5.798132 3.498732 44 H 6.490806 4.461882 5.034105 7.289016 6.983607 45 H 6.359051 6.879065 8.609569 6.922055 4.861925 46 H 4.573168 5.258310 6.231678 4.612122 3.718009 47 H 8.303663 8.740467 10.432175 8.663703 6.875384 48 H 7.050513 7.552794 8.595019 6.975270 6.140484 16 17 18 19 20 16 C 0.000000 17 C 2.371954 0.000000 18 C 6.648110 6.824682 0.000000 19 C 1.385341 2.783735 8.007156 0.000000 20 C 2.759368 1.391798 8.159574 2.425653 0.000000 21 C 3.770196 4.298827 6.832981 4.529900 4.985035 22 C 6.664020 7.300799 1.373745 8.017056 8.567302 23 C 2.368726 2.386296 8.654817 1.387126 1.386290 24 C 7.924206 7.806619 1.470227 9.274906 9.174973 25 C 4.906973 4.337281 7.253822 5.578356 5.069970 26 C 9.134326 9.162874 2.510951 10.499927 10.528480 27 C 8.129784 7.593003 2.482730 9.429876 8.963097 28 C 10.331738 10.158997 3.780363 11.689535 11.537208 29 C 9.451429 8.762260 3.762698 10.734389 10.121819 30 C 10.479805 9.985306 4.273612 11.801971 11.358538 31 C 11.825695 11.203468 5.702207 13.133307 12.566812 32 H 2.738151 3.859479 4.307829 3.970241 4.827053 33 H 4.139897 4.491903 3.634724 5.471524 5.748335 34 H 2.893760 4.122766 4.799478 4.169873 5.117223 35 H 4.547246 3.840787 4.099355 5.565058 4.988957 36 H 3.346737 3.011439 5.347154 4.128585 3.849969 37 H 4.530093 4.637533 4.293248 5.492583 5.581347 38 H 4.023101 2.901171 4.936296 5.078067 4.221759 39 H 3.352809 1.084089 6.617940 3.867765 2.148220 40 H 2.152992 3.867117 8.657927 1.083438 3.411888 41 H 3.843447 2.165786 8.928056 3.401656 1.084156 42 H 3.699078 4.790238 7.109299 4.386405 5.355230 43 H 7.582486 8.339988 2.220420 8.924829 9.593261 44 H 5.794419 4.888818 7.956001 6.362496 5.528056 45 H 9.254818 9.552181 2.745114 10.623683 10.892677 46 H 7.371385 6.637374 2.671089 8.625710 7.994910 47 H 11.260833 11.187234 4.655543 12.627788 12.564525 48 H 9.793138 8.846846 4.630076 11.020876 10.172510 21 22 23 24 25 21 C 0.000000 22 C 6.881949 0.000000 23 C 5.063693 8.855648 0.000000 24 C 7.827655 2.538463 9.809979 0.000000 25 C 2.090980 7.665336 5.625338 7.948152 0.000000 26 C 8.869185 3.026396 11.110399 1.403718 9.062825 27 C 7.996362 3.776907 9.773152 1.403218 7.763305 28 C 9.908461 4.409883 12.216162 2.425840 9.888772 29 C 9.132445 4.958871 11.008184 2.426750 8.707846 30 C 10.032705 5.218567 12.175477 2.803579 9.731516 31 C 11.259302 6.623483 13.446301 4.232194 10.808346 32 H 4.945057 4.212161 4.845067 5.688497 6.036423 33 H 3.200979 3.826936 6.131349 4.664263 3.871293 34 H 2.646454 4.615814 5.108623 6.064854 4.137507 35 H 6.403928 4.873264 5.722793 4.902799 6.523925 36 H 6.147161 5.781245 4.315779 6.398510 6.582032 37 H 7.005503 4.632326 5.935114 5.352439 7.591956 38 H 3.674823 5.668551 5.125206 5.630401 3.138544 39 H 4.680050 7.284761 3.372952 7.430769 4.273510 40 H 5.044300 8.517302 2.162736 9.989465 6.329327 41 H 5.767125 9.439610 2.145522 9.847082 5.532895 42 H 1.081130 6.952386 5.156826 8.219206 3.150568 43 H 7.618106 1.080611 9.826907 2.948438 8.470707 44 H 3.136696 8.482457 6.217028 8.509147 1.081487 45 H 9.018323 2.729642 11.352702 2.165553 9.438680 46 H 7.395831 4.042896 8.870646 2.147512 7.057119 47 H 10.758885 5.069052 13.205130 3.408738 10.799407 48 H 9.461213 5.900691 11.162543 3.409932 8.811354 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789115 0.000000 29 C 2.790305 1.385880 2.427839 0.000000 30 C 2.412602 2.411753 1.403264 1.402101 0.000000 31 C 3.718290 3.718387 2.452953 2.452758 1.428615 32 H 6.808404 6.143523 8.076897 7.522878 8.394706 33 H 5.737272 4.985692 6.842636 6.223799 7.057516 34 H 7.087421 6.531961 8.309333 7.839564 8.647144 35 H 6.243230 4.689271 7.183900 5.876908 7.031771 36 H 7.694191 6.366673 8.754341 7.608190 8.721884 37 H 6.515681 5.540884 7.612600 6.793050 7.738487 38 H 6.950280 5.295594 7.808256 6.372774 7.561245 39 H 8.816671 7.038008 9.704987 8.114877 9.397538 40 H 11.155652 10.252744 12.394124 11.584677 12.596343 41 H 11.226182 9.504327 12.161990 10.585218 11.875257 42 H 9.192662 8.548033 10.312100 9.739960 10.566471 43 H 2.918979 4.322934 4.254909 5.323129 5.299489 44 H 9.622475 8.174480 10.336427 8.997530 10.053646 45 H 1.084893 3.405041 2.130235 3.875097 3.388875 46 H 3.393844 1.084094 3.873144 2.146756 3.397701 47 H 2.146596 3.873840 1.084732 3.410591 2.159882 48 H 3.875172 2.148197 3.410811 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795043 0.000000 33 H 8.375617 3.252971 0.000000 34 H 10.008958 2.605527 1.778919 0.000000 35 H 8.273449 3.059627 4.266726 4.747895 0.000000 36 H 10.001526 2.495838 4.718855 4.526858 1.776029 37 H 9.047436 2.476016 4.855847 4.878031 1.774297 38 H 8.729606 4.034589 2.598064 3.460061 3.490700 39 H 10.546993 4.319933 4.529524 4.581870 3.540444 40 H 13.954413 4.494505 6.149393 4.651187 6.434474 41 H 13.020588 5.807072 6.601165 6.116718 5.550841 42 H 11.839188 4.907487 3.584516 2.546389 6.838089 43 H 6.633727 5.144519 4.666048 5.396493 5.930024 44 H 11.033507 6.968117 4.765853 5.189779 7.119257 45 H 4.581220 6.840299 5.920907 7.093357 6.713349 46 H 4.596590 5.578227 4.518466 6.038735 3.823311 47 H 2.676193 8.953782 7.720523 9.141049 8.206144 48 H 2.676154 8.052295 6.726636 8.371773 6.088275 36 37 38 39 40 36 H 0.000000 37 H 1.772147 0.000000 38 H 3.994804 4.822068 0.000000 39 H 3.174336 4.711954 2.414042 0.000000 40 H 4.929053 6.135508 6.056620 4.951112 0.000000 41 H 4.523086 6.289854 4.769893 2.498569 4.300576 42 H 6.410029 7.180962 4.505548 5.347907 4.681987 43 H 6.816218 5.593083 6.662732 8.345244 9.357121 44 H 7.267641 8.338407 3.663372 4.659096 7.148549 45 H 8.008013 6.736635 7.464741 9.318010 11.190474 46 H 5.532247 4.920579 4.403354 6.026082 9.500983 47 H 9.741811 8.530522 8.831831 10.760001 13.294339 48 H 7.851318 7.199971 6.471319 8.093624 11.928989 41 42 43 44 45 41 H 0.000000 42 H 6.227171 0.000000 43 H 10.484727 7.616280 0.000000 44 H 5.801650 4.167719 9.289829 0.000000 45 H 11.662382 9.219493 2.255171 10.080833 0.000000 46 H 8.488932 8.010669 4.795823 7.443577 4.298395 47 H 13.211354 11.115239 4.702452 11.253857 2.452101 48 H 10.531324 10.157235 6.345180 8.983138 4.959941 46 47 48 46 H 0.000000 47 H 4.957874 0.000000 48 H 2.478967 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743473 0.0623745 0.0594903 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8719848490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2590. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2590. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1485 494. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000536 -0.000002299 -0.000004302 2 9 0.000000047 -0.000000522 -0.000000358 3 9 -0.000000076 0.000001794 0.000000244 4 8 0.000001802 -0.000000542 0.000000899 5 7 -0.000000154 0.000000389 0.000000400 6 7 0.000002168 0.000000246 -0.000002220 7 7 0.000002423 0.000002555 0.000004964 8 7 0.000002896 0.000002335 0.000004313 9 7 -0.000000149 -0.000000073 0.000000058 10 6 -0.000003346 0.000002356 0.000001306 11 6 -0.000000155 -0.000000285 0.000000120 12 6 0.000000619 -0.000002340 -0.000000497 13 6 0.000000958 0.000001101 -0.000001133 14 6 0.000000036 -0.000000464 -0.000001124 15 6 -0.000001493 -0.000000797 0.000003466 16 6 -0.000000927 0.000000089 0.000000288 17 6 0.000000973 0.000001137 0.000000659 18 6 -0.000003003 -0.000001603 -0.000002353 19 6 0.000000561 0.000000626 -0.000000126 20 6 -0.000001205 0.000001829 0.000000278 21 6 0.000000487 -0.000001204 0.000001552 22 6 0.000001268 -0.000000526 0.000001110 23 6 -0.000000396 0.000002162 -0.000000744 24 6 0.000000918 -0.000001236 -0.000001241 25 6 -0.000002753 -0.000002486 -0.000000964 26 6 -0.000000074 -0.000001789 -0.000000531 27 6 -0.000000109 0.000000176 -0.000000704 28 6 0.000000584 -0.000001249 -0.000000564 29 6 -0.000000293 -0.000000358 0.000000146 30 6 -0.000000297 -0.000000428 0.000000001 31 6 0.000000707 -0.000001556 0.000000007 32 1 -0.000000031 -0.000000226 -0.000001064 33 1 0.000000438 -0.000000023 0.000000443 34 1 -0.000000308 -0.000000528 0.000000356 35 1 -0.000000913 0.000001269 -0.000000989 36 1 -0.000000239 0.000000560 -0.000002393 37 1 -0.000000830 0.000000785 -0.000002212 38 1 -0.000001072 0.000001241 0.000000516 39 1 -0.000000213 0.000002062 0.000000200 40 1 -0.000000227 0.000000545 -0.000000349 41 1 -0.000000012 0.000002727 0.000000333 42 1 0.000000550 -0.000000652 0.000001655 43 1 -0.000000360 -0.000002409 -0.000001013 44 1 0.000000634 0.000001031 0.000003041 45 1 -0.000000152 -0.000002229 -0.000000849 46 1 -0.000000001 0.000000148 -0.000000055 47 1 0.000000255 -0.000001890 -0.000000669 48 1 -0.000000073 0.000000551 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004964 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002486 RMS 0.000000581 Search for a local minimum. Step number 19 out of a maximum of 288 All quantities 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 DE= -5.42D-10 DEPred=-9.24D-10 R= 5.86D-01 Trust test= 5.86D-01 RLast= 3.81D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00109 0.00217 0.00323 0.00427 0.00500 Eigenvalues --- 0.00776 0.00943 0.01309 0.01475 0.01499 Eigenvalues --- 0.01778 0.01864 0.01953 0.02034 0.02051 Eigenvalues --- 0.02116 0.02123 0.02153 0.02164 0.02165 Eigenvalues --- 0.02179 0.02185 0.02200 0.02204 0.02223 Eigenvalues --- 0.02232 0.02263 0.02269 0.02274 0.02451 Eigenvalues --- 0.02499 0.02721 0.02903 0.04124 0.04467 Eigenvalues --- 0.04721 0.04906 0.05263 0.05400 0.05555 Eigenvalues --- 0.05626 0.05745 0.05919 0.06364 0.06730 Eigenvalues --- 0.07657 0.08251 0.08656 0.09439 0.12394 Eigenvalues --- 0.15321 0.15363 0.15946 0.15989 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16003 0.16005 Eigenvalues --- 0.16011 0.16014 0.16058 0.16532 0.17222 Eigenvalues --- 0.18111 0.19599 0.20839 0.22099 0.22320 Eigenvalues --- 0.22963 0.23141 0.23215 0.23512 0.23631 Eigenvalues --- 0.24005 0.24030 0.24504 0.24792 0.24953 Eigenvalues --- 0.25009 0.25033 0.25248 0.25420 0.25759 Eigenvalues --- 0.25985 0.27799 0.28378 0.29494 0.29900 Eigenvalues --- 0.30831 0.32017 0.33422 0.33764 0.34461 Eigenvalues --- 0.34488 0.34624 0.34792 0.34975 0.35125 Eigenvalues --- 0.35413 0.35426 0.35431 0.35500 0.35525 Eigenvalues --- 0.35553 0.35583 0.35808 0.35817 0.35864 Eigenvalues --- 0.36068 0.40522 0.41197 0.41427 0.42221 Eigenvalues --- 0.42876 0.43776 0.45099 0.45179 0.45842 Eigenvalues --- 0.46595 0.46853 0.47192 0.47348 0.47573 Eigenvalues --- 0.47947 0.48110 0.48131 0.49069 0.51735 Eigenvalues --- 0.53201 0.54529 0.55056 0.56991 0.58209 Eigenvalues --- 0.60957 0.63822 1.25594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.44022902D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86493 0.13507 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30698 -0.00000 -0.00000 -0.00001 -0.00001 3.30697 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73957 0.00000 -0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60315 -0.00000 -0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 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3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 0.00000 -0.00000 0.00000 0.00000 -0.00053 D118 -3.14118 0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 0.00000 -0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 -0.00000 0.00000 0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14133 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.832977D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763586 -1.595300 2.560100 2 9 0 -3.572657 -1.272288 1.666721 3 9 0 -6.950216 -1.307316 -1.571044 4 8 0 -0.926191 0.488292 -1.189492 5 7 0 -2.337243 2.045235 0.855968 6 7 0 1.552304 -0.731092 0.280558 7 7 0 -2.056105 2.825264 -0.211293 8 7 0 -3.813838 3.660698 0.926573 9 7 0 8.536345 1.812189 -1.368973 10 6 0 -1.598769 -0.113590 -0.111394 11 6 0 -0.842042 -1.436829 0.230530 12 6 0 -1.565817 0.843144 1.104103 13 6 0 -3.049145 -0.441389 -0.492654 14 6 0 -0.675948 -2.318582 -1.010151 15 6 0 0.497088 -1.198518 0.876666 16 6 0 -3.964454 -0.998965 0.401773 17 6 0 -3.519991 -0.193032 -1.784341 18 6 0 2.634604 -0.650791 1.128940 19 6 0 -5.275866 -1.299048 0.071141 20 6 0 -4.827813 -0.476971 -2.166545 21 6 0 -3.386854 2.555460 1.518460 22 6 0 2.388952 -1.078344 2.411137 23 6 0 -5.685248 -1.026159 -1.225801 24 6 0 3.909282 -0.131162 0.612463 25 6 0 -2.971857 3.777389 -0.126796 26 6 0 5.071613 -0.109670 1.399196 27 6 0 3.974880 0.359411 -0.700570 28 6 0 6.261753 0.388722 0.895839 29 6 0 5.160117 0.859872 -1.215753 30 6 0 6.313205 0.878170 -0.418293 31 6 0 7.538600 1.392807 -0.942217 32 1 0 -1.464029 -1.965969 0.958894 33 1 0 -0.528810 1.131600 1.293869 34 1 0 -1.974411 0.369037 1.996217 35 1 0 -0.042096 -1.822150 -1.746425 36 1 0 -1.646866 -2.529361 -1.465653 37 1 0 -0.212395 -3.269213 -0.733936 38 1 0 -1.187075 1.430101 -1.201645 39 1 0 -2.826953 0.228643 -2.503464 40 1 0 -5.949616 -1.729896 0.802078 41 1 0 -5.179930 -0.279661 -3.172764 42 1 0 -3.793472 2.101819 2.411608 43 1 0 3.058315 -1.114279 3.258711 44 1 0 -3.024179 4.579959 -0.849817 45 1 0 5.054339 -0.489643 2.415225 46 1 0 3.078619 0.343158 -1.310250 47 1 0 7.153838 0.399545 1.512858 48 1 0 5.198814 1.237952 -2.231877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439084 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610438 4.273333 6.297513 0.000000 5 N 5.076683 3.631739 6.197540 2.932413 0.000000 6 N 2.562274 5.336625 8.720855 3.129038 4.813280 7 N 5.930655 4.755712 6.548241 2.773989 1.351492 8 N 7.158683 4.994030 6.384052 4.783346 2.189758 9 N 9.352240 12.859136 15.798915 9.556386 11.101333 10 C 3.861744 2.898363 5.673936 1.406029 2.478236 11 C 2.833734 3.089657 6.369634 2.393665 3.840777 12 C 3.673154 2.969679 6.385346 2.407409 1.449721 13 C 5.018739 2.372205 4.138974 2.420088 2.916999 14 C 3.916898 4.080600 6.379945 2.823707 5.028438 15 C 1.749974 4.146378 7.839991 3.023252 4.307643 16 C 5.231478 1.352149 3.591916 3.738329 3.481560 17 C 6.260156 3.616268 3.612973 2.746970 3.657862 18 C 2.537918 6.261434 9.979465 4.399079 5.662361 19 C 6.538935 2.333991 2.345269 4.868619 4.520584 20 C 7.406455 4.111189 2.355565 4.136306 4.658330 21 C 5.961542 3.835122 6.096198 4.202505 1.341980 22 C 1.712089 6.011036 10.155307 5.138974 5.874710 23 C 7.499629 3.590307 1.341039 4.994347 4.997635 24 C 3.978995 7.641534 11.139109 5.197361 6.619296 25 C 7.073807 5.392300 6.615694 4.016495 2.090196 26 C 4.702542 8.726205 12.441104 6.559917 7.734977 27 C 4.976473 8.076622 11.085731 4.927083 6.716228 28 C 6.077496 10.003441 13.546889 7.484989 8.757189 29 C 6.294000 9.440133 12.307848 6.097697 7.868133 30 C 6.766621 10.329667 13.491609 7.290789 8.821340 31 C 8.191205 11.720466 14.751674 8.516571 10.059394 32 H 2.768308 2.329919 6.077224 3.305787 4.106441 33 H 3.272555 3.896498 7.442479 2.595927 2.072900 34 H 3.416609 2.314499 6.347767 3.355850 2.059479 35 H 4.387111 4.941333 6.929497 2.535732 5.195845 36 H 4.784291 3.885959 5.443347 3.114782 5.176241 37 H 3.821675 4.587181 7.067391 3.851737 5.940213 38 H 5.206617 4.606673 6.390908 0.977349 2.436195 39 H 6.469809 4.494365 4.497763 2.325262 3.850403 40 H 6.940881 2.570398 2.609882 5.841362 5.225299 41 H 8.361939 5.195118 2.599133 4.755778 5.451302 42 H 5.870053 3.462400 6.119539 4.877775 2.131624 43 H 2.446471 6.821231 11.114607 6.183124 6.698340 44 H 8.006780 6.393949 7.112942 4.610713 3.131519 45 H 4.433287 8.694703 12.675499 7.051033 7.968210 46 H 4.908830 7.464013 10.167084 4.009257 6.076276 47 H 6.775799 10.857089 14.537818 8.520412 9.655072 48 H 7.117697 9.921647 12.430367 6.258134 8.184048 6 7 8 9 10 6 N 0.000000 7 N 5.090207 0.000000 8 N 6.964240 2.254399 0.000000 9 N 7.613545 10.703576 12.696990 0.000000 10 C 3.234841 2.975903 4.497683 10.392818 0.000000 11 C 2.496690 4.453605 5.941450 10.053292 1.562213 12 C 3.588751 2.428878 3.608840 10.445518 1.547210 13 C 4.674947 3.425830 4.407502 11.835124 1.535058 14 C 3.025088 5.385365 7.024887 10.102394 2.553694 15 C 1.298967 4.888074 6.496041 8.873382 2.558505 16 C 5.524588 4.317681 4.691541 12.934764 2.577537 17 C 5.502862 3.705071 4.720872 12.229010 2.548756 18 C 1.377524 5.990153 7.759658 6.865595 4.443924 19 C 6.854950 5.239902 5.241027 14.231335 3.867774 20 C 6.838040 4.733934 5.264582 13.582235 3.844791 21 C 6.060455 2.199030 1.324460 12.290338 3.602430 22 C 2.315153 6.470999 7.945883 7.773986 4.816205 23 C 7.398537 5.388261 5.486485 14.502773 4.332897 24 C 2.454674 6.708567 8.609498 5.395592 5.555439 25 C 6.400029 1.323739 1.353564 11.740687 4.126175 26 C 3.744736 7.874762 9.663866 4.833288 6.839290 27 C 2.832081 6.533958 8.614536 4.833662 5.624626 28 C 4.879699 8.737805 10.593598 3.511324 7.940695 29 C 4.217396 7.546229 9.641891 3.511310 6.917353 30 C 5.073883 8.595311 10.588113 2.592014 7.979793 31 C 6.468529 9.728543 11.726618 1.163399 9.297903 32 H 3.329164 4.967475 6.097707 10.940793 2.143591 33 H 2.971104 2.732515 4.162049 9.472643 2.161035 34 H 4.073266 3.303457 3.919523 11.130283 2.194552 35 H 2.800210 5.292571 7.171651 9.324192 2.831207 36 H 4.064199 5.514790 6.981071 11.070510 2.769889 37 H 3.253524 6.388667 7.984444 10.137277 3.502506 38 H 3.791026 1.918982 4.050280 9.732363 1.934197 39 H 5.277288 3.548337 4.951576 11.529061 2.710639 40 H 7.586066 6.077486 5.799616 15.069934 4.730407 41 H 7.579723 5.307462 5.847838 13.991630 4.714264 42 H 6.414366 3.228224 2.153101 12.899654 4.011272 43 H 3.359211 7.329272 8.687103 7.745224 5.835017 44 H 7.101353 2.103291 2.150387 11.898563 4.960490 45 H 4.108448 8.273187 9.903837 5.634088 7.126645 46 H 2.452411 5.808093 7.969656 5.652281 4.850137 47 H 5.845860 9.678835 11.457258 3.494544 8.916817 48 H 4.846287 7.696504 9.852584 3.494777 7.247775 11 12 13 14 15 11 C 0.000000 12 C 2.546617 0.000000 13 C 2.526896 2.529806 0.000000 14 C 1.531131 3.906206 3.069808 0.000000 15 C 1.505839 2.911304 3.876087 2.488098 0.000000 16 C 3.157612 3.104850 1.395951 3.814340 4.491181 17 C 3.574653 3.638071 1.397080 3.633994 4.922284 18 C 3.675876 4.458251 5.914256 4.279835 2.220951 19 C 4.438827 4.406865 2.451882 4.834034 5.829749 20 C 4.749071 4.804213 2.442711 4.686871 6.175462 21 C 4.906446 2.533751 3.624876 6.123656 5.439601 22 C 3.914445 4.587010 6.197630 4.757837 2.438892 23 C 5.074071 5.088463 2.797945 5.177832 6.532331 24 C 4.942239 5.582804 7.052464 5.333106 3.584986 25 C 5.643746 3.478772 4.235317 6.573611 6.148184 26 C 6.172394 6.711961 8.344810 6.612012 4.731269 27 C 5.224573 5.847237 7.072584 5.375656 4.124301 28 C 7.364725 7.843516 9.450388 7.687261 5.979220 29 C 6.587297 7.114788 8.343150 6.648646 5.509903 30 C 7.548361 8.024831 9.455177 7.708292 6.310053 31 C 8.922855 9.347726 10.754847 9.014312 7.720505 32 H 1.094245 2.814705 2.635134 2.150011 2.107540 33 H 2.797433 1.092978 3.466705 4.151374 2.579918 34 H 2.767863 1.089768 2.829544 4.236455 3.133517 35 H 2.167195 4.189394 3.538472 1.091014 2.749589 36 H 2.172189 4.240756 2.696803 1.092974 3.442984 37 H 2.164320 4.703363 4.012725 1.093104 2.717569 38 H 3.223269 2.409240 2.733578 3.788210 3.750389 39 H 3.766749 3.870739 2.131120 3.653103 4.950891 40 H 5.147802 5.092096 3.427726 5.607343 6.468996 41 H 5.633713 5.710875 3.427738 5.396290 7.033542 42 H 5.098046 2.873374 3.931497 6.400573 5.626471 43 H 4.948404 5.464105 7.199069 5.798125 3.498731 44 H 6.490810 4.461884 5.034096 7.289016 6.983614 45 H 6.359038 6.879087 8.609562 6.922023 4.861914 46 H 4.573176 5.258315 6.231651 4.612124 3.718020 47 H 8.303657 8.740495 10.432167 8.663679 6.875381 48 H 7.050521 7.552806 8.594994 6.975268 6.140493 16 17 18 19 20 16 C 0.000000 17 C 2.371954 0.000000 18 C 6.648125 6.824645 0.000000 19 C 1.385340 2.783735 8.007166 0.000000 20 C 2.759370 1.391798 8.159541 2.425654 0.000000 21 C 3.770219 4.298887 6.832989 4.529937 4.985104 22 C 6.664055 7.300782 1.373745 8.017090 8.567294 23 C 2.368727 2.386296 8.654804 1.387126 1.386290 24 C 7.924216 7.806574 1.470227 9.274909 9.174928 25 C 4.906953 4.337297 7.253831 5.578337 5.069983 26 C 9.134343 9.162833 2.510949 10.499937 10.528441 27 C 8.129783 7.592947 2.482732 9.429864 8.963037 28 C 10.331752 10.158952 3.780362 11.689540 11.537162 29 C 9.451427 8.762201 3.762699 10.734374 10.121755 30 C 10.479810 9.985254 4.273612 11.801965 11.358480 31 C 11.825699 11.203414 5.702207 13.133298 12.566751 32 H 2.738176 3.859485 4.307831 3.970263 4.827062 33 H 4.139902 4.491902 3.634737 5.471531 5.748338 34 H 2.893778 4.122785 4.799504 4.169896 5.117247 35 H 4.547228 3.840731 4.099332 5.565027 4.988897 36 H 3.346731 3.011410 5.347142 4.128565 3.849933 37 H 4.530101 4.637502 4.293232 5.492580 5.581314 38 H 4.023077 2.901136 4.936291 5.078036 4.221721 39 H 3.352810 1.084089 6.617883 3.867765 2.148220 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165785 8.928009 3.401657 1.084156 42 H 3.699126 4.790315 7.109308 4.386477 5.355325 43 H 7.582525 8.339974 2.220423 8.924871 9.593257 44 H 5.794392 4.888825 7.956007 6.362466 5.528056 45 H 9.254839 9.552144 2.745108 10.623700 10.892645 46 H 7.371377 6.637312 2.671092 8.625688 7.994843 47 H 11.260851 11.187192 4.655542 12.627799 12.564483 48 H 9.793130 8.846782 4.630077 11.020852 10.172437 21 22 23 24 25 21 C 0.000000 22 C 6.881958 0.000000 23 C 5.063751 8.855662 0.000000 24 C 7.827667 2.538462 9.809957 0.000000 25 C 2.090980 7.665346 5.625333 7.948167 0.000000 26 C 8.869206 3.026388 11.110383 1.403718 9.062853 27 C 7.996365 3.776908 9.773113 1.403218 7.763308 28 C 9.908483 4.409876 12.216140 2.425840 9.888802 29 C 9.132451 4.958868 11.008141 2.426749 8.707855 30 C 10.032720 5.218562 12.175443 2.803578 9.731537 31 C 11.259318 6.623477 13.446262 4.232193 10.808370 32 H 4.945068 4.212168 4.845082 5.688499 6.036425 33 H 3.200974 3.826941 6.131354 4.664284 3.871300 34 H 2.646449 4.615843 5.108648 6.064884 4.137505 35 H 6.403932 4.873250 5.722745 4.902773 6.523919 36 H 6.147186 5.781244 4.315747 6.398493 6.582039 37 H 7.005519 4.632321 5.935094 5.352418 7.591959 38 H 3.674838 5.668550 5.125169 5.630398 3.138552 39 H 4.680111 7.284724 3.372951 7.430702 4.273540 40 H 5.044327 8.517353 2.162737 9.989483 6.329300 41 H 5.767202 9.439588 2.145523 9.847019 5.532916 42 H 1.081130 6.952396 5.156918 8.219219 3.150568 43 H 7.618114 1.080611 9.826928 2.948440 8.470718 44 H 3.136696 8.482465 6.217009 8.509160 1.081487 45 H 9.018347 2.729629 11.352694 2.165551 9.438711 46 H 7.395825 4.042899 8.870598 2.147512 7.057108 47 H 10.758912 5.069043 13.205113 3.408739 10.799444 48 H 9.461213 5.900689 11.162490 3.409931 8.811355 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789116 0.000000 29 C 2.790305 1.385880 2.427839 0.000000 30 C 2.412601 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143529 8.076897 7.522885 8.394710 33 H 5.737298 4.985709 6.842664 6.223820 7.057542 34 H 7.087458 6.531985 8.309370 7.839590 8.647176 35 H 6.243199 4.689255 7.183873 5.876894 7.031750 36 H 7.694168 6.366662 8.754320 7.608178 8.721867 37 H 6.515651 5.540875 7.612572 6.793039 7.738467 38 H 6.950284 5.295586 7.808261 6.372771 7.561247 39 H 8.816607 7.037931 9.704920 8.114798 9.397463 40 H 11.155679 10.252745 12.394146 11.584676 12.596352 41 H 11.226124 9.504247 12.161924 10.585132 11.875177 42 H 9.192682 8.548037 10.312120 9.739966 10.566484 43 H 2.918974 4.322935 4.254903 5.323127 5.299484 44 H 9.622501 8.174481 10.336456 8.997536 10.053666 45 H 1.084893 3.405041 2.130236 3.875097 3.388875 46 H 3.393844 1.084093 3.873145 2.146756 3.397701 47 H 2.146597 3.873841 1.084732 3.410592 2.159882 48 H 3.875171 2.148196 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795047 0.000000 33 H 8.375644 3.252965 0.000000 34 H 10.008990 2.605529 1.778920 0.000000 35 H 8.273430 3.059629 4.266721 4.747895 0.000000 36 H 10.001509 2.495851 4.718861 4.526869 1.776026 37 H 9.047416 2.476027 4.855849 4.878043 1.774296 38 H 8.729610 4.034591 2.598077 3.460069 3.490686 39 H 10.546918 4.319932 4.529518 4.581885 3.540380 40 H 13.954419 4.494530 6.149402 4.651208 6.434451 41 H 13.020503 5.807078 6.601165 6.116742 5.550770 42 H 11.839202 4.907503 3.584506 2.546383 6.838098 43 H 6.633720 5.144525 4.666053 5.396522 5.930010 44 H 11.033530 6.968119 4.765861 5.189777 7.119250 45 H 4.581221 6.840290 5.920931 7.093394 6.713312 46 H 4.596591 5.578238 4.518476 6.038751 3.823305 47 H 2.676192 8.953780 7.720553 9.141088 8.206114 48 H 2.676154 8.052305 6.726654 8.371795 6.088269 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994802 4.822064 0.000000 39 H 3.174310 4.711915 2.414008 0.000000 40 H 4.929037 6.135514 6.056590 4.951112 0.000000 41 H 4.523043 6.289810 4.769852 2.498567 4.300577 42 H 6.410063 7.180985 4.505565 5.347980 4.682050 43 H 6.816216 5.593078 6.662731 8.345208 9.357181 44 H 7.267646 8.338409 3.663379 4.659120 7.148511 45 H 8.007984 6.736595 7.464744 9.317951 11.190509 46 H 5.532244 4.920582 4.403337 6.025998 9.500974 47 H 9.741786 8.530490 8.831839 10.759937 13.294368 48 H 7.851311 7.199968 6.471312 8.093541 11.928977 41 42 43 44 45 41 H 0.000000 42 H 6.227273 0.000000 43 H 10.484710 7.616289 0.000000 44 H 5.801660 4.167719 9.289838 0.000000 45 H 11.662332 9.219515 2.255162 10.080864 0.000000 46 H 8.488845 8.010665 4.795826 7.443563 4.298394 47 H 13.211291 11.115263 4.702444 11.253893 2.452104 48 H 10.531227 10.157235 6.345178 8.983135 4.959940 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.478967 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743443 0.0623745 0.0594904 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709393219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 350 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1643 1448. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000386 -0.000001223 -0.000002182 2 9 0.000000226 -0.000000593 -0.000000551 3 9 -0.000000309 0.000001957 0.000000110 4 8 0.000001422 0.000001367 0.000000921 5 7 0.000000081 0.000000313 0.000000277 6 7 0.000001044 0.000000316 -0.000001364 7 7 0.000000239 -0.000000202 0.000001361 8 7 0.000000321 -0.000000153 0.000002288 9 7 -0.000000053 -0.000000163 0.000000119 10 6 -0.000001827 0.000000225 0.000000277 11 6 -0.000000983 0.000000656 -0.000000611 12 6 0.000001072 -0.000001032 0.000000567 13 6 0.000000042 0.000001216 0.000000088 14 6 -0.000000535 -0.000000418 -0.000001930 15 6 -0.000000035 -0.000001227 0.000001581 16 6 -0.000000462 0.000000373 0.000000007 17 6 0.000000145 0.000001558 -0.000000028 18 6 -0.000001487 -0.000001234 -0.000001682 19 6 0.000000056 0.000000717 -0.000000149 20 6 -0.000000904 0.000001857 0.000000461 21 6 0.000001032 -0.000000259 0.000002556 22 6 0.000000877 -0.000001910 -0.000000217 23 6 -0.000000200 0.000001645 -0.000000522 24 6 0.000000394 -0.000000679 -0.000000804 25 6 0.000001004 0.000000472 0.000002778 26 6 0.000000143 -0.000001646 -0.000000502 27 6 0.000000018 -0.000000156 -0.000000360 28 6 0.000000387 -0.000001397 -0.000000438 29 6 -0.000000211 -0.000000215 -0.000000036 30 6 -0.000000269 -0.000000475 -0.000000126 31 6 0.000000521 -0.000001338 -0.000000174 32 1 -0.000000225 -0.000000279 -0.000001104 33 1 0.000000497 -0.000000391 0.000000814 34 1 -0.000000041 -0.000000940 0.000000241 35 1 -0.000000626 0.000001183 -0.000000873 36 1 -0.000000357 0.000000884 -0.000001593 37 1 -0.000000625 0.000000775 -0.000001736 38 1 -0.000000231 0.000001105 0.000000648 39 1 -0.000000415 0.000001726 0.000000369 40 1 -0.000000277 0.000000512 -0.000000418 41 1 -0.000000237 0.000002667 0.000000330 42 1 0.000000507 -0.000000739 0.000001539 43 1 -0.000000143 -0.000002355 -0.000001115 44 1 0.000000572 0.000000910 0.000002871 45 1 0.000000110 -0.000002184 -0.000000980 46 1 -0.000000118 0.000000201 -0.000000175 47 1 0.000000221 -0.000001939 -0.000000627 48 1 0.000000024 0.000000511 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002871 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001206 RMS 0.000000277 Search for a local minimum. Step number 20 out of a maximum of 288 All quantities 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 20 DE= -3.57D-10 DEPred=-3.83D-10 R= 9.33D-01 Trust test= 9.33D-01 RLast= 1.40D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00106 0.00219 0.00336 0.00451 0.00510 Eigenvalues --- 0.00671 0.00947 0.01337 0.01487 0.01508 Eigenvalues --- 0.01777 0.01845 0.01943 0.02034 0.02051 Eigenvalues --- 0.02116 0.02123 0.02161 0.02165 0.02166 Eigenvalues --- 0.02182 0.02187 0.02200 0.02204 0.02225 Eigenvalues --- 0.02233 0.02263 0.02268 0.02275 0.02456 Eigenvalues --- 0.02499 0.02743 0.02956 0.04117 0.04539 Eigenvalues --- 0.04821 0.04911 0.05223 0.05420 0.05594 Eigenvalues --- 0.05606 0.05745 0.06164 0.06503 0.07336 Eigenvalues --- 0.07410 0.08504 0.08634 0.09477 0.12422 Eigenvalues --- 0.15267 0.15359 0.15987 0.15989 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16005 Eigenvalues --- 0.16012 0.16028 0.16135 0.16445 0.17449 Eigenvalues --- 0.18121 0.19434 0.20900 0.22055 0.22406 Eigenvalues --- 0.22965 0.23184 0.23320 0.23515 0.23803 Eigenvalues --- 0.23971 0.24048 0.24662 0.24891 0.25000 Eigenvalues --- 0.25008 0.25066 0.25304 0.25728 0.25835 Eigenvalues --- 0.26204 0.27708 0.28544 0.29164 0.30385 Eigenvalues --- 0.31047 0.32066 0.33675 0.34346 0.34458 Eigenvalues --- 0.34556 0.34664 0.34794 0.34925 0.35263 Eigenvalues --- 0.35413 0.35428 0.35433 0.35499 0.35523 Eigenvalues --- 0.35583 0.35683 0.35812 0.35815 0.35866 Eigenvalues --- 0.36096 0.41176 0.41285 0.41433 0.42230 Eigenvalues --- 0.43041 0.43993 0.45098 0.45193 0.46164 Eigenvalues --- 0.46614 0.46931 0.47177 0.47417 0.47622 Eigenvalues --- 0.47897 0.48131 0.48368 0.49062 0.51679 Eigenvalues --- 0.53356 0.54547 0.55077 0.56983 0.58279 Eigenvalues --- 0.61039 0.63626 1.25594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-8.48628152D-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= 1.06063523D-03 Quartic linear search produced a step of 0.14595. Iteration 1 RMS(Cart)= 0.00003213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00001 -0.00001 3.30697 R2 3.23538 0.00000 -0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 -0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95216 -0.00000 0.00000 0.00000 0.00000 2.95216 R17 2.92380 -0.00000 -0.00000 -0.00001 -0.00001 2.92380 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84562 0.00000 -0.00000 -0.00000 -0.00000 2.84562 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 -0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 -0.00000 0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 -0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 -0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86958 0.00000 -0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 -0.00000 0.00000 0.00000 1.91039 A5 2.27438 -0.00000 -0.00000 -0.00000 -0.00000 2.27438 A6 1.95692 -0.00000 -0.00000 -0.00000 -0.00000 1.95692 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 -0.00000 -0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 -0.00000 -0.00000 -0.00000 1.87413 A10 1.90444 -0.00000 -0.00000 -0.00000 -0.00000 1.90443 A11 1.93150 0.00000 -0.00000 0.00001 0.00000 1.93151 A12 1.91932 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 -0.00000 -0.00000 -0.00000 1.90832 A14 1.92547 0.00000 0.00000 0.00000 0.00001 1.92548 A15 1.94226 0.00000 -0.00000 0.00000 0.00000 1.94227 A16 1.97212 -0.00000 -0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 -0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89204 0.00000 -0.00000 -0.00000 -0.00000 1.89204 A23 1.87690 0.00000 -0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 0.00000 -0.00000 -0.00000 -0.00000 1.89631 A25 1.94563 0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 -0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 -0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A31 1.93092 0.00000 0.00000 0.00001 0.00001 1.93093 A32 1.91992 -0.00000 0.00000 0.00000 0.00000 1.91992 A33 1.89927 -0.00000 -0.00000 -0.00000 -0.00000 1.89927 A34 1.89638 0.00000 -0.00000 -0.00000 -0.00000 1.89638 A35 1.89052 -0.00000 -0.00000 -0.00000 -0.00000 1.89052 A36 1.98159 0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 -0.00000 -0.00000 -0.00000 2.19254 A39 2.08307 -0.00000 -0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 -0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 -0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 -0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 -0.00000 -0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 0.00000 -0.00000 0.00000 -0.00000 2.11041 A50 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 0.00000 -0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 -0.00000 -0.00000 -0.00000 -0.00000 2.12108 A53 2.09559 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 0.00000 -0.00000 0.00000 0.00000 2.21190 A57 1.92298 -0.00000 -0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 -0.00000 -0.00000 -0.00000 -0.00000 2.10571 A59 2.25449 0.00000 0.00000 0.00000 0.00000 2.25449 A60 2.06900 -0.00000 -0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 -0.00000 -0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 0.00000 -0.00000 0.00000 0.00000 2.00203 A67 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 -0.00000 -0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10173 -0.00000 -0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 -0.00000 -0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A75 2.09137 -0.00000 -0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 -0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 0.00000 -0.00000 0.00000 -0.00000 2.09964 A80 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09200 0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 -0.00000 -0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14177 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14131 -0.00000 -0.00000 -0.00001 -0.00001 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00000 -0.00000 3.12068 D3 -0.00414 0.00000 -0.00000 0.00000 -0.00000 -0.00414 D4 3.13417 -0.00000 -0.00000 0.00000 -0.00000 3.13417 D5 -2.80314 0.00000 -0.00001 -0.00002 -0.00003 -2.80317 D6 -0.72345 -0.00000 -0.00001 -0.00003 -0.00003 -0.72349 D7 1.39839 -0.00000 -0.00000 -0.00002 -0.00003 1.39836 D8 3.11053 0.00000 -0.00000 0.00001 0.00001 3.11054 D9 -0.00061 0.00000 -0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98625 0.00000 0.00000 0.00005 0.00005 -0.98620 D11 1.10075 0.00000 0.00000 0.00004 0.00004 1.10080 D12 -3.12442 0.00000 0.00000 0.00005 0.00005 -3.12437 D13 2.11769 0.00000 0.00000 0.00006 0.00006 2.11775 D14 -2.07850 0.00000 0.00000 0.00006 0.00006 -2.07844 D15 -0.02048 0.00000 0.00000 0.00006 0.00006 -0.02042 D16 -0.00452 0.00000 0.00000 0.00000 0.00000 -0.00451 D17 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D18 -3.11160 0.00000 0.00000 -0.00001 -0.00001 -3.11160 D19 0.03718 -0.00000 0.00000 -0.00001 -0.00001 0.03716 D20 -0.00776 0.00000 -0.00000 0.00000 -0.00000 -0.00776 D21 -3.11987 -0.00000 0.00000 -0.00000 0.00000 -3.11987 D22 0.00455 -0.00000 -0.00000 0.00000 0.00000 0.00455 D23 -3.13389 0.00000 -0.00000 -0.00000 -0.00000 -3.13389 D24 0.00561 -0.00000 0.00001 -0.00000 0.00000 0.00561 D25 -3.14079 0.00000 -0.00000 0.00000 0.00000 -3.14079 D26 0.00737 -0.00000 0.00000 -0.00001 -0.00000 0.00737 D27 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00823 0.00000 -0.00001 0.00001 0.00000 -0.00823 D29 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D30 -0.92511 -0.00000 -0.00000 -0.00002 -0.00002 -0.92513 D31 1.24544 -0.00000 -0.00000 -0.00002 -0.00003 1.24541 D32 -2.98992 -0.00000 -0.00000 -0.00002 -0.00003 -2.98995 D33 -2.99522 0.00000 -0.00000 -0.00001 -0.00001 -2.99524 D34 -0.82467 0.00000 -0.00000 -0.00002 -0.00002 -0.82469 D35 1.22315 0.00000 -0.00000 -0.00002 -0.00002 1.22313 D36 1.17135 0.00000 -0.00000 -0.00001 -0.00002 1.17133 D37 -2.94129 0.00000 -0.00000 -0.00002 -0.00002 -2.94131 D38 -0.89347 0.00000 -0.00000 -0.00002 -0.00002 -0.89349 D39 1.15898 0.00000 0.00000 0.00001 0.00002 1.15900 D40 -0.92549 0.00000 0.00000 0.00002 0.00002 -0.92547 D41 -3.02599 0.00000 0.00000 0.00001 0.00001 -3.02598 D42 -3.07283 -0.00000 -0.00000 0.00001 0.00001 -3.07282 D43 1.12589 0.00000 0.00000 0.00001 0.00001 1.12590 D44 -0.97461 -0.00000 -0.00000 0.00001 0.00001 -0.97461 D45 -0.96651 -0.00000 0.00000 0.00001 0.00001 -0.96650 D46 -3.05098 0.00000 0.00000 0.00001 0.00001 -3.05097 D47 1.13170 -0.00000 0.00000 0.00001 0.00001 1.13171 D48 -3.09828 0.00000 0.00000 0.00001 0.00001 -3.09828 D49 0.04796 0.00000 0.00000 0.00001 0.00001 0.04797 D50 1.12400 -0.00000 0.00000 0.00000 0.00001 1.12400 D51 -2.01295 -0.00000 0.00000 0.00001 0.00001 -2.01293 D52 -0.98888 -0.00000 0.00000 0.00001 0.00001 -0.98888 D53 2.15736 -0.00000 0.00000 0.00001 0.00001 2.15737 D54 1.12339 -0.00000 -0.00000 -0.00001 -0.00001 1.12338 D55 -0.97953 -0.00000 -0.00000 -0.00001 -0.00001 -0.97954 D56 -3.06757 -0.00000 -0.00000 -0.00001 -0.00001 -3.06758 D57 -1.07616 0.00000 0.00000 -0.00001 -0.00001 -1.07616 D58 3.10411 0.00000 0.00000 -0.00000 -0.00000 3.10411 D59 1.01607 0.00000 0.00000 -0.00001 -0.00001 1.01606 D60 -3.12208 0.00000 -0.00000 -0.00001 -0.00001 -3.12208 D61 1.05820 0.00000 -0.00000 -0.00001 -0.00001 1.05819 D62 -1.02985 -0.00000 -0.00000 -0.00001 -0.00001 -1.02986 D63 1.92775 -0.00000 0.00000 -0.00000 -0.00000 1.92775 D64 -1.24532 -0.00000 0.00000 -0.00000 -0.00000 -1.24532 D65 -2.17289 0.00000 0.00000 -0.00001 -0.00000 -2.17290 D66 0.93722 0.00000 -0.00000 -0.00000 -0.00001 0.93721 D67 -0.10994 -0.00000 0.00000 -0.00000 -0.00000 -0.10994 D68 3.00018 0.00000 -0.00000 -0.00000 -0.00000 3.00017 D69 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D70 3.14106 0.00000 0.00000 0.00000 0.00000 3.14107 D71 3.13492 -0.00000 -0.00000 -0.00001 -0.00001 3.13491 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D74 0.00837 -0.00000 -0.00000 -0.00000 -0.00000 0.00837 D75 0.00432 0.00000 0.00000 0.00000 0.00000 0.00433 D76 -3.12887 0.00000 -0.00000 0.00000 0.00000 -3.12887 D77 -3.13788 0.00000 -0.00000 0.00000 0.00000 -3.13788 D78 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D79 0.00206 -0.00000 -0.00000 -0.00000 -0.00000 0.00206 D80 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D81 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14095 -0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D83 3.13217 -0.00000 0.00000 -0.00000 -0.00000 3.13217 D84 -0.00792 -0.00000 0.00000 0.00000 0.00000 -0.00792 D85 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D86 -3.13714 0.00000 -0.00000 -0.00000 -0.00000 -3.13714 D87 3.13897 -0.00000 0.00000 0.00000 0.00000 3.13897 D88 0.00102 0.00000 0.00000 0.00000 0.00000 0.00103 D89 -3.06418 -0.00000 0.00000 0.00002 0.00002 -3.06416 D90 0.07827 -0.00000 0.00000 0.00002 0.00002 0.07829 D91 0.08098 -0.00000 0.00000 0.00001 0.00002 0.08100 D92 -3.05975 -0.00000 0.00000 0.00001 0.00002 -3.05974 D93 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D94 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D95 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00023 D96 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00235 0.00000 -0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00220 -0.00000 0.00000 0.00000 0.00000 -0.00220 D100 3.13777 -0.00000 -0.00000 -0.00000 -0.00000 3.13776 D101 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D102 0.00979 0.00000 0.00000 0.00000 0.00000 0.00979 D103 0.00347 0.00000 0.00000 0.00000 0.00000 0.00347 D104 -3.13265 0.00000 -0.00000 0.00000 0.00000 -3.13265 D105 3.13799 0.00000 -0.00000 -0.00000 -0.00000 3.13798 D106 -0.00158 -0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D108 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 -0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 -0.00000 -0.00000 -0.00000 -0.00000 3.13437 D112 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D113 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 -0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D124 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.953724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763591 -1.595274 2.560118 2 9 0 -3.572680 -1.272276 1.666707 3 9 0 -6.950187 -1.307324 -1.571112 4 8 0 -0.926169 0.488307 -1.189456 5 7 0 -2.337262 2.045230 0.855988 6 7 0 1.552299 -0.731090 0.280564 7 7 0 -2.056157 2.825235 -0.211298 8 7 0 -3.813842 3.660705 0.926619 9 7 0 8.536343 1.812170 -1.369002 10 6 0 -1.598769 -0.113582 -0.111376 11 6 0 -0.842046 -1.436825 0.230555 12 6 0 -1.565831 0.843142 1.104125 13 6 0 -3.049138 -0.441381 -0.492661 14 6 0 -0.675952 -2.318585 -1.010122 15 6 0 0.497085 -1.198509 0.876685 16 6 0 -3.964460 -0.998955 0.401753 17 6 0 -3.519960 -0.193034 -1.784358 18 6 0 2.634602 -0.650781 1.128940 19 6 0 -5.275865 -1.299043 0.071100 20 6 0 -4.827776 -0.476976 -2.166582 21 6 0 -3.386842 2.555478 1.518513 22 6 0 2.388957 -1.078321 2.411144 23 6 0 -5.685226 -1.026161 -1.225850 24 6 0 3.909281 -0.131161 0.612453 25 6 0 -2.971900 3.777367 -0.126786 26 6 0 5.071617 -0.109685 1.399178 27 6 0 3.974872 0.359419 -0.700578 28 6 0 6.261758 0.388701 0.895816 29 6 0 5.160111 0.859873 -1.215765 30 6 0 6.313204 0.878156 -0.418313 31 6 0 7.538600 1.392786 -0.942242 32 1 0 -1.464034 -1.965958 0.958924 33 1 0 -0.528827 1.131606 1.293894 34 1 0 -1.974428 0.369032 1.996235 35 1 0 -0.042106 -1.822150 -1.746399 36 1 0 -1.646866 -2.529377 -1.465625 37 1 0 -0.212389 -3.269210 -0.733904 38 1 0 -1.187073 1.430110 -1.201624 39 1 0 -2.826912 0.228638 -2.503473 40 1 0 -5.949626 -1.729890 0.802027 41 1 0 -5.179875 -0.279672 -3.172809 42 1 0 -3.793429 2.101857 2.411686 43 1 0 3.058322 -1.114248 3.258717 44 1 0 -3.024245 4.579922 -0.849822 45 1 0 5.054346 -0.489666 2.415204 46 1 0 3.078606 0.343177 -1.310251 47 1 0 7.153847 0.399513 1.512828 48 1 0 5.198803 1.237959 -2.231887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439117 0.000000 3 F 8.755133 4.678917 0.000000 4 O 4.610413 4.273329 6.297519 0.000000 5 N 5.076674 3.631717 6.197541 2.932412 0.000000 6 N 2.562273 5.336636 8.720839 3.129008 4.813289 7 N 5.930651 4.755664 6.548180 2.773969 1.351491 8 N 7.158668 4.994015 6.384092 4.783361 2.189757 9 N 9.352237 12.859151 15.798883 9.556358 11.101360 10 C 3.861741 2.898357 5.673933 1.406029 2.478232 11 C 2.833733 3.089655 6.369628 2.393667 3.840774 12 C 3.673146 2.969669 6.385349 2.407403 1.449721 13 C 5.018748 2.372204 4.138973 2.420091 2.916994 14 C 3.916896 4.080590 6.379921 2.823722 5.028439 15 C 1.749971 4.146392 7.839988 3.023232 4.307644 16 C 5.231501 1.352148 3.591915 3.738330 3.481546 17 C 6.260156 3.616268 3.612973 2.746978 3.657872 18 C 2.537916 6.261453 9.979454 4.399042 5.662368 19 C 6.538960 2.333992 2.345268 4.868622 4.520575 20 C 7.406462 4.111189 2.355565 4.136313 4.658338 21 C 5.961524 3.835126 6.096265 4.202524 1.341980 22 C 1.712089 6.011067 10.155315 5.138940 5.874711 23 C 7.499646 3.590308 1.341039 4.994353 4.997634 24 C 3.978993 7.641553 11.139091 5.197325 6.619311 25 C 7.073798 5.392258 6.615658 4.016492 2.090194 26 C 4.702536 8.726228 12.441091 6.559882 7.734999 27 C 4.976474 8.076634 11.085702 4.927050 6.716241 28 C 6.077491 10.003464 13.546872 7.484956 8.757215 29 C 6.293999 9.440145 12.307816 6.097667 7.868153 30 C 6.766617 10.329684 13.491583 7.290758 8.821364 31 C 8.191201 11.720483 14.751645 8.516543 10.059422 32 H 2.768311 2.329922 6.077233 3.305791 4.106428 33 H 3.272543 3.896496 7.442480 2.595909 2.072899 34 H 3.416608 2.314495 6.347780 3.355846 2.059478 35 H 4.387108 4.941316 6.929455 2.535736 5.195843 36 H 4.784294 3.885945 5.443322 3.114818 5.176250 37 H 3.821673 4.587182 7.067379 3.851745 5.940212 38 H 5.206605 4.606661 6.390895 0.977350 2.436200 39 H 6.469801 4.494365 4.497763 2.325272 3.850421 40 H 6.940914 2.570400 2.609881 5.841363 5.225286 41 H 8.361941 5.195118 2.599136 4.755785 5.451314 42 H 5.870029 3.462441 6.119666 4.877802 2.131625 43 H 2.446470 6.821265 11.114620 6.183089 6.698338 44 H 8.006774 6.393897 7.112872 4.610704 3.131517 45 H 4.433277 8.694728 12.675492 7.050997 7.968232 46 H 4.908833 7.464019 10.167050 4.009224 6.076282 47 H 6.775793 10.857115 14.537805 8.520380 9.655101 48 H 7.117698 9.921655 12.430328 6.258109 8.184066 6 7 8 9 10 6 N 0.000000 7 N 5.090220 0.000000 8 N 6.964246 2.254400 0.000000 9 N 7.613547 10.703628 12.697008 0.000000 10 C 3.234837 2.975875 4.497690 10.392817 0.000000 11 C 2.496689 4.453589 5.941455 10.053295 1.562216 12 C 3.588760 2.428878 3.608839 10.445539 1.547207 13 C 4.674937 3.425778 4.407520 11.835110 1.535057 14 C 3.025081 5.385347 7.024900 10.102391 2.553698 15 C 1.298968 4.888074 6.496040 8.873385 2.558503 16 C 5.524588 4.317624 4.691546 12.934762 2.577534 17 C 5.502838 3.705021 4.720917 12.228974 2.548755 18 C 1.377523 5.990171 7.759657 6.865595 4.443917 19 C 6.854945 5.239841 5.241042 14.231325 3.867770 20 C 6.838016 4.733878 5.264633 13.582195 3.844790 21 C 6.060459 2.199031 1.324460 12.290345 3.602446 22 C 2.315154 6.471012 7.945873 7.773982 4.816201 23 C 7.398521 5.388200 5.486520 14.502745 4.332895 24 C 2.454674 6.708598 8.609504 5.395591 5.555435 25 C 6.400039 1.323738 1.353565 11.740731 4.126162 26 C 3.744735 7.874806 9.663878 4.833288 6.839287 27 C 2.832085 6.533985 8.614542 4.833662 5.624622 28 C 4.879699 8.737855 10.593615 3.511325 7.940694 29 C 4.217400 7.546266 9.641903 3.511310 6.917351 30 C 5.073885 8.595358 10.588129 2.592014 7.979792 31 C 6.468531 9.728595 11.726638 1.163399 9.297903 32 H 3.329165 4.967450 6.097702 10.940797 2.143594 33 H 2.971121 2.732531 4.162038 9.472670 2.161031 34 H 4.073279 3.303455 3.919519 11.130309 2.194552 35 H 2.800200 5.292553 7.171660 9.324189 2.831202 36 H 4.064195 5.514773 6.981098 11.070507 2.769905 37 H 3.253510 6.388651 7.984455 10.137262 3.502511 38 H 3.791019 1.918965 4.050294 9.732359 1.934197 39 H 5.277256 3.548301 4.951630 11.529014 2.710641 40 H 7.586067 6.077425 5.799622 15.069932 4.730403 41 H 7.579692 5.307410 5.847899 13.991574 4.714263 42 H 6.414366 3.228224 2.153102 12.899644 4.011302 43 H 3.359212 7.329286 8.687088 7.745219 5.835011 44 H 7.101365 2.103291 2.150387 11.898622 4.960470 45 H 4.108443 8.273230 9.903849 5.634089 7.126639 46 H 2.452418 5.808107 7.969656 5.652281 4.850131 47 H 5.845860 9.678891 11.457278 3.494544 8.916816 48 H 4.846293 7.696537 9.852595 3.494776 7.247774 11 12 13 14 15 11 C 0.000000 12 C 2.546613 0.000000 13 C 2.526896 2.529807 0.000000 14 C 1.531132 3.906205 3.069800 0.000000 15 C 1.505839 2.911304 3.876086 2.488096 0.000000 16 C 3.157611 3.104846 1.395951 3.814329 4.491188 17 C 3.574648 3.638078 1.397079 3.633977 4.922273 18 C 3.675873 4.458258 5.914248 4.279827 2.220949 19 C 4.438824 4.406864 2.451881 4.834015 5.829753 20 C 4.749065 4.804219 2.442711 4.686851 6.175454 21 C 4.906455 2.533750 3.624917 6.123675 5.439600 22 C 3.914445 4.587011 6.197633 4.757834 2.438892 23 C 5.074066 5.088466 2.797944 5.177811 6.532329 24 C 4.942238 5.582818 7.052454 5.333097 3.584987 25 C 5.643737 3.478771 4.235289 6.573606 6.148183 26 C 6.172390 6.711979 8.344803 6.611997 4.731266 27 C 5.224577 5.847250 7.072569 5.375656 4.124306 28 C 7.364724 7.843536 9.450380 7.687250 5.979219 29 C 6.587302 7.114806 8.343135 6.648647 5.509908 30 C 7.548362 8.024851 9.455165 7.708287 6.310055 31 C 8.922857 9.347748 10.754835 9.014307 7.720508 32 H 1.094245 2.814692 2.635144 2.150014 2.107541 33 H 2.797433 1.092979 3.466704 4.151379 2.579921 34 H 2.767857 1.089768 2.829553 4.236450 3.133521 35 H 2.167193 4.189392 3.538449 1.091014 2.749586 36 H 2.172196 4.240763 2.696804 1.092974 3.442986 37 H 2.164321 4.703360 4.012725 1.093104 2.717564 38 H 3.223274 2.409245 2.733568 3.788222 3.750385 39 H 3.766745 3.870749 2.131121 3.653091 4.950875 40 H 5.147799 5.092093 3.427726 5.607324 6.469005 41 H 5.633706 5.710883 3.427738 5.396268 7.033529 42 H 5.098065 2.873373 3.931572 6.400605 5.626469 43 H 4.948403 5.464105 7.199073 5.798121 3.498730 44 H 6.490797 4.461883 5.034051 7.289004 6.983613 45 H 6.359028 6.879103 8.609556 6.922002 4.861906 46 H 4.573183 5.258324 6.231632 4.612131 3.718028 47 H 8.303654 8.740517 10.432161 8.663664 6.875379 48 H 7.050529 7.552823 8.594977 6.975275 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648131 6.824622 0.000000 19 C 1.385340 2.783735 8.007169 0.000000 20 C 2.759370 1.391798 8.159520 2.425654 0.000000 21 C 3.770250 4.298952 6.832982 4.529983 4.985177 22 C 6.664073 7.300772 1.373746 8.017108 8.567289 23 C 2.368727 2.386295 8.654795 1.387127 1.386290 24 C 7.924220 7.806545 1.470228 9.274907 9.174900 25 C 4.906912 4.337280 7.253841 5.578294 5.069959 26 C 9.134350 9.162808 2.510948 10.499940 10.528416 27 C 8.129779 7.592911 2.482733 9.429853 8.962999 28 C 10.331758 10.158925 3.780362 11.689541 11.537134 29 C 9.451423 8.762165 3.762700 10.734362 10.121715 30 C 10.479811 9.985221 4.273612 11.801959 11.358445 31 C 11.825698 11.203380 5.702207 13.133290 12.566713 32 H 2.738186 3.859493 4.307832 3.970272 4.827071 33 H 4.139901 4.491902 3.634748 5.471531 5.748339 34 H 2.893784 4.122798 4.799518 4.169904 5.117262 35 H 4.547204 3.840693 4.099323 5.564995 4.988856 36 H 3.346720 3.011407 5.347136 4.128544 3.849919 37 H 4.530101 4.637493 4.293217 5.492575 5.581303 38 H 4.023065 2.901126 4.936277 5.078023 4.221711 39 H 3.352810 1.084089 6.617849 3.867765 2.148219 40 H 2.152991 3.867117 8.657962 1.083438 3.411888 41 H 3.843448 2.165784 8.927979 3.401658 1.084156 42 H 3.699205 4.790416 7.109292 4.386580 5.355445 43 H 7.582546 8.339966 2.220425 8.924893 9.593254 44 H 5.794335 4.888783 7.956023 6.362399 5.528002 45 H 9.254849 9.552122 2.745104 10.623708 10.892624 46 H 7.371368 6.637272 2.671095 8.625671 7.994801 47 H 11.260860 11.187167 4.655542 12.627803 12.564458 48 H 9.793122 8.846743 4.630079 11.020835 10.172393 21 22 23 24 25 21 C 0.000000 22 C 6.881943 0.000000 23 C 5.063815 8.855669 0.000000 24 C 7.827667 2.538461 9.809941 0.000000 25 C 2.090980 7.665350 5.625296 7.948189 0.000000 26 C 8.869209 3.026383 11.110372 1.403718 9.062887 27 C 7.996366 3.776908 9.773087 1.403218 7.763328 28 C 9.908489 4.409871 12.216125 2.425840 9.888843 29 C 9.132456 4.958866 11.008113 2.426748 8.707884 30 C 10.032726 5.218558 12.175420 2.803578 9.731576 31 C 11.259327 6.623473 13.446237 4.232192 10.808414 32 H 4.945069 4.212171 4.845092 5.688500 6.036407 33 H 3.200955 3.826942 6.131355 4.664305 3.871304 34 H 2.646446 4.615855 5.108660 6.064905 4.137502 35 H 6.403946 4.873245 5.722706 4.902763 6.523912 36 H 6.147222 5.781244 4.315727 6.398486 6.582039 37 H 7.005535 4.632314 5.935084 5.352401 7.591953 38 H 3.674857 5.668537 5.125156 5.630388 3.138551 39 H 4.680178 7.284702 3.372951 7.430662 4.273540 40 H 5.044362 8.517380 2.162737 9.989490 6.329252 41 H 5.767282 9.439576 2.145524 9.846980 5.532900 42 H 1.081130 6.952369 5.157039 8.219206 3.150569 43 H 7.618093 1.080610 9.826939 2.948440 8.470721 44 H 3.136696 8.482474 6.216943 8.509191 1.081487 45 H 9.018348 2.729621 11.352687 2.165551 9.438745 46 H 7.395823 4.042902 8.870567 2.147512 7.057116 47 H 10.758919 5.069038 13.205101 3.408739 10.799490 48 H 9.461219 5.900689 11.162456 3.409931 8.811381 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411754 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808400 6.143536 8.076897 7.522891 8.394713 33 H 5.737322 4.985729 6.842691 6.223844 7.057568 34 H 7.087482 6.532004 8.309397 7.839612 8.647202 35 H 6.243185 4.689254 7.183862 5.876894 7.031745 36 H 7.694155 6.366662 8.754309 7.608179 8.721861 37 H 6.515624 5.540868 7.612548 6.793031 7.738450 38 H 6.950277 5.295575 7.808257 6.372763 7.561242 39 H 8.816570 7.037883 9.704880 8.114750 9.397419 40 H 11.155692 10.252741 12.394157 11.584671 12.596354 41 H 11.226088 9.504197 12.161883 10.585078 11.875128 42 H 9.192668 8.548028 10.312107 9.739959 10.566474 43 H 2.918971 4.322935 4.254898 5.323124 5.299479 44 H 9.622547 8.174507 10.336510 8.997575 10.053717 45 H 1.084893 3.405040 2.130237 3.875097 3.388876 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148196 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375673 3.252956 0.000000 34 H 10.009017 2.605512 1.778923 0.000000 35 H 8.273427 3.059630 4.266726 4.747890 0.000000 36 H 10.001504 2.495858 4.718873 4.526870 1.776023 37 H 9.047400 2.476035 4.855850 4.878037 1.774296 38 H 8.729607 4.034594 2.598077 3.460074 3.490691 39 H 10.546872 4.319940 4.529519 4.581900 3.540344 40 H 13.954419 4.494538 6.149403 4.651215 6.434421 41 H 13.020451 5.807086 6.601166 6.116757 5.550725 42 H 11.839193 4.907516 3.584477 2.546379 6.838123 43 H 6.633714 5.144527 4.666050 5.396532 5.930006 44 H 11.033588 6.968096 4.765870 5.189774 7.119236 45 H 4.581221 6.840283 5.920952 7.093417 6.713291 46 H 4.596591 5.578247 4.518492 6.038765 3.823312 47 H 2.676191 8.953778 7.720581 9.141117 8.206101 48 H 2.676154 8.052314 6.726678 8.371816 6.088275 36 37 38 39 40 36 H 0.000000 37 H 1.772144 0.000000 38 H 3.994827 4.822072 0.000000 39 H 3.174316 4.711905 2.414004 0.000000 40 H 4.929013 6.135510 6.056577 4.951112 0.000000 41 H 4.523030 6.289794 4.769842 2.498565 4.300578 42 H 6.410117 7.181013 4.505590 5.348073 4.682144 43 H 6.816216 5.593070 6.662715 8.345187 9.357215 44 H 7.267636 8.338396 3.663370 4.659096 7.148440 45 H 8.007965 6.736560 7.464737 9.317916 11.190527 46 H 5.532251 4.920586 4.403322 6.025947 9.500963 47 H 9.741773 8.530462 8.831836 10.759899 13.294382 48 H 7.851317 7.199967 6.471305 8.093491 11.928966 41 42 43 44 45 41 H 0.000000 42 H 6.227399 0.000000 43 H 10.484700 7.616252 0.000000 44 H 5.801609 4.167719 9.289848 0.000000 45 H 11.662301 9.219497 2.255156 10.080910 0.000000 46 H 8.488791 8.010658 4.795828 7.443575 4.298393 47 H 13.211252 11.115250 4.702438 11.253954 2.452107 48 H 10.531168 10.157231 6.345176 8.983170 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478968 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743433 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8718275699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2025 888. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000459 -0.000001520 -0.000001082 2 9 -0.000000128 -0.000000513 -0.000000284 3 9 -0.000000370 0.000002055 -0.000000016 4 8 0.000000680 0.000000284 0.000000185 5 7 0.000000313 -0.000000318 0.000001016 6 7 0.000000241 -0.000000010 -0.000000710 7 7 -0.000000536 0.000000540 0.000002116 8 7 0.000000638 0.000000233 0.000001942 9 7 0.000000116 -0.000000425 0.000000074 10 6 0.000000132 -0.000001048 -0.000000318 11 6 -0.000001342 0.000001166 -0.000001507 12 6 0.000000895 0.000000155 0.000001489 13 6 0.000000022 0.000001209 0.000000083 14 6 -0.000000691 0.000000025 -0.000002051 15 6 0.000000506 -0.000000796 0.000000015 16 6 -0.000000175 0.000000182 -0.000000303 17 6 -0.000000181 0.000001837 -0.000000032 18 6 -0.000000202 -0.000001485 -0.000001092 19 6 -0.000000285 0.000000819 -0.000000089 20 6 -0.000000542 0.000001835 0.000000433 21 6 0.000000945 -0.000000482 0.000001698 22 6 0.000000429 -0.000001809 -0.000001002 23 6 -0.000000204 0.000001423 -0.000000205 24 6 0.000000056 -0.000000641 -0.000000444 25 6 0.000000568 0.000001189 0.000002673 26 6 0.000000135 -0.000001491 -0.000000576 27 6 0.000000035 -0.000000415 -0.000000078 28 6 0.000000204 -0.000001519 -0.000000412 29 6 -0.000000122 -0.000000041 -0.000000167 30 6 -0.000000049 -0.000000705 -0.000000266 31 6 0.000000152 -0.000000806 -0.000000140 32 1 -0.000000248 -0.000000368 -0.000001258 33 1 0.000000517 -0.000000923 0.000001021 34 1 0.000000153 -0.000000888 0.000000185 35 1 -0.000000339 0.000001127 -0.000000977 36 1 -0.000000524 0.000001200 -0.000000978 37 1 -0.000000481 0.000000640 -0.000001578 38 1 -0.000000531 0.000000885 0.000000899 39 1 -0.000000272 0.000001779 0.000000406 40 1 -0.000000270 0.000000485 -0.000000477 41 1 -0.000000384 0.000002610 0.000000308 42 1 0.000000617 -0.000000801 0.000001498 43 1 0.000000037 -0.000002242 -0.000001106 44 1 0.000000594 0.000000958 0.000002867 45 1 0.000000278 -0.000002143 -0.000000993 46 1 -0.000000174 0.000000271 -0.000000246 47 1 0.000000197 -0.000001997 -0.000000603 48 1 0.000000048 0.000000480 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002867 RMS 0.000000952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001123 RMS 0.000000213 Search for a local minimum. Step number 21 out of a maximum of 288 All quantities 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 20 21 DE= -1.37D-10 DEPred=-9.95D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.72D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 ITU= 0 Eigenvalues --- 0.00106 0.00219 0.00323 0.00347 0.00509 Eigenvalues --- 0.00628 0.00940 0.01305 0.01499 0.01502 Eigenvalues --- 0.01769 0.01840 0.01951 0.02033 0.02052 Eigenvalues --- 0.02116 0.02124 0.02159 0.02164 0.02168 Eigenvalues --- 0.02183 0.02187 0.02200 0.02205 0.02228 Eigenvalues --- 0.02234 0.02263 0.02270 0.02284 0.02456 Eigenvalues --- 0.02499 0.02744 0.02926 0.04222 0.04525 Eigenvalues --- 0.04811 0.04921 0.05361 0.05549 0.05584 Eigenvalues --- 0.05648 0.05751 0.06291 0.06492 0.07336 Eigenvalues --- 0.07432 0.08530 0.08648 0.09531 0.12400 Eigenvalues --- 0.15177 0.15658 0.15985 0.15993 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16014 0.16029 0.16151 0.17051 0.17572 Eigenvalues --- 0.18135 0.19157 0.20682 0.22069 0.22394 Eigenvalues --- 0.22963 0.23160 0.23399 0.23514 0.23914 Eigenvalues --- 0.24017 0.24122 0.24688 0.24934 0.24990 Eigenvalues --- 0.25039 0.25146 0.25354 0.25749 0.25896 Eigenvalues --- 0.26375 0.27498 0.28510 0.29322 0.30320 Eigenvalues --- 0.31128 0.32635 0.33810 0.34455 0.34518 Eigenvalues --- 0.34611 0.34670 0.34815 0.34941 0.35385 Eigenvalues --- 0.35413 0.35429 0.35444 0.35499 0.35536 Eigenvalues --- 0.35583 0.35775 0.35797 0.35816 0.35872 Eigenvalues --- 0.36019 0.41196 0.41424 0.42209 0.42396 Eigenvalues --- 0.43098 0.44426 0.45097 0.45183 0.46313 Eigenvalues --- 0.46651 0.46968 0.47184 0.47520 0.47631 Eigenvalues --- 0.47938 0.48131 0.48763 0.49413 0.51668 Eigenvalues --- 0.53497 0.54560 0.55218 0.56980 0.58449 Eigenvalues --- 0.61469 0.63519 1.25595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.65877576D-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= 1.05553798D-03 Quartic linear search produced a step of -0.02113. Iteration 1 RMS(Cart)= 0.00001874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 -0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 -0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 -0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95216 -0.00000 -0.00000 -0.00000 -0.00000 2.95216 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 0.00000 0.00000 2.89342 R20 2.84562 0.00000 0.00000 0.00000 0.00000 2.84562 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 -0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 -0.00000 -0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 -0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 -0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 -0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A5 2.27438 -0.00000 0.00000 -0.00000 -0.00000 2.27438 A6 1.95692 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90444 A11 1.93151 -0.00000 -0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90832 0.00000 0.00000 -0.00000 -0.00000 1.90832 A14 1.92548 0.00000 -0.00000 0.00000 -0.00000 1.92548 A15 1.94227 0.00000 -0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 -0.00000 -0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 -0.00000 -0.00000 -0.00000 -0.00000 1.89922 A20 1.87172 0.00000 -0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89204 0.00000 0.00000 0.00000 0.00000 1.89204 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89631 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 -0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 0.00000 -0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 -0.00000 0.00000 0.00000 2.10610 A29 2.02909 -0.00000 -0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 -0.00000 -0.00000 0.00000 0.00000 1.93093 A32 1.91992 -0.00000 -0.00000 -0.00000 -0.00000 1.91992 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89638 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98159 0.00000 -0.00000 0.00000 0.00000 1.98159 A37 2.10868 -0.00000 -0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.939836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763588 -1.595293 2.560110 2 9 0 -3.572678 -1.272276 1.666704 3 9 0 -6.950192 -1.307324 -1.571108 4 8 0 -0.926167 0.488295 -1.189467 5 7 0 -2.337252 2.045231 0.855982 6 7 0 1.552295 -0.731095 0.280561 7 7 0 -2.056157 2.825232 -0.211309 8 7 0 -3.813797 3.660736 0.926648 9 7 0 8.536330 1.812196 -1.368991 10 6 0 -1.598770 -0.113588 -0.111385 11 6 0 -0.842051 -1.436832 0.230549 12 6 0 -1.565827 0.843137 1.104116 13 6 0 -3.049140 -0.441384 -0.492666 14 6 0 -0.675957 -2.318597 -1.010124 15 6 0 0.497082 -1.198520 0.876679 16 6 0 -3.964461 -0.998956 0.401750 17 6 0 -3.519964 -0.193039 -1.784363 18 6 0 2.634598 -0.650790 1.128937 19 6 0 -5.275867 -1.299043 0.071100 20 6 0 -4.827781 -0.476982 -2.166584 21 6 0 -3.386806 2.555499 1.518531 22 6 0 2.388954 -1.078337 2.411139 23 6 0 -5.685229 -1.026163 -1.225850 24 6 0 3.909275 -0.131160 0.612454 25 6 0 -2.971877 3.777384 -0.126775 26 6 0 5.071606 -0.109664 1.399186 27 6 0 3.974871 0.359406 -0.700582 28 6 0 6.261745 0.388728 0.895827 29 6 0 5.160107 0.859866 -1.215766 30 6 0 6.313195 0.878169 -0.418307 31 6 0 7.538590 1.392805 -0.942234 32 1 0 -1.464041 -1.965962 0.958919 33 1 0 -0.528821 1.131591 1.293891 34 1 0 -1.974432 0.369027 1.996223 35 1 0 -0.042114 -1.822164 -1.746404 36 1 0 -1.646872 -2.529394 -1.465625 37 1 0 -0.212392 -3.269220 -0.733902 38 1 0 -1.187085 1.430095 -1.201643 39 1 0 -2.826916 0.228630 -2.503480 40 1 0 -5.949627 -1.729887 0.802030 41 1 0 -5.179881 -0.279680 -3.172811 42 1 0 -3.793382 2.101886 2.411712 43 1 0 3.058318 -1.114267 3.258711 44 1 0 -3.024223 4.579940 -0.849809 45 1 0 5.054331 -0.489633 2.415216 46 1 0 3.078609 0.343148 -1.310261 47 1 0 7.153830 0.399556 1.512845 48 1 0 5.198804 1.237941 -2.231892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439113 0.000000 3 F 8.755130 4.678916 0.000000 4 O 4.610416 4.273329 6.297521 0.000000 5 N 5.076680 3.631721 6.197549 2.932417 0.000000 6 N 2.562273 5.336631 8.720838 3.129005 4.813281 7 N 5.930663 4.755664 6.548180 2.773976 1.351491 8 N 7.158666 4.994040 6.384151 4.783381 2.189758 9 N 9.352237 12.859141 15.798881 9.556349 11.101333 10 C 3.861745 2.898357 5.673933 1.406029 2.478236 11 C 2.833733 3.089652 6.369626 2.393665 3.840775 12 C 3.673151 2.969668 6.385350 2.407405 1.449722 13 C 5.018749 2.372204 4.138973 2.420092 2.917000 14 C 3.916891 4.080587 6.379922 2.823723 5.028444 15 C 1.749970 4.146387 7.839987 3.023233 4.307643 16 C 5.231499 1.352148 3.591915 3.738331 3.481553 17 C 6.260158 3.616268 3.612973 2.746980 3.657880 18 C 2.537916 6.261446 9.979453 4.399040 5.662360 19 C 6.538957 2.333992 2.345268 4.868623 4.520582 20 C 7.406462 4.111189 2.355565 4.136316 4.658348 21 C 5.961521 3.835149 6.096310 4.202538 1.341979 22 C 1.712089 6.011061 10.155313 5.138942 5.874709 23 C 7.499643 3.590308 1.341039 4.994355 4.997643 24 C 3.978994 7.641545 11.139090 5.197321 6.619296 25 C 7.073805 5.392271 6.615689 4.016509 2.090195 26 C 4.702537 8.726218 12.441088 6.559875 7.734974 27 C 4.976474 8.076628 11.085703 4.927047 6.716233 28 C 6.077492 10.003453 13.546869 7.484948 8.757188 29 C 6.293999 9.440138 12.307816 6.097663 7.868140 30 C 6.766618 10.329675 13.491582 7.290751 8.821342 31 C 8.191202 11.720473 14.751643 8.516535 10.059398 32 H 2.768310 2.329917 6.077228 3.305789 4.106429 33 H 3.272542 3.896490 7.442482 2.595916 2.072902 34 H 3.416618 2.314487 6.347771 3.355846 2.059477 35 H 4.387105 4.941313 6.929454 2.535735 5.195846 36 H 4.784288 3.885943 5.443324 3.114824 5.176261 37 H 3.821660 4.587180 7.067383 3.851744 5.940214 38 H 5.206620 4.606656 6.390882 0.977350 2.436206 39 H 6.469804 4.494365 4.497763 2.325275 3.850429 40 H 6.940910 2.570400 2.609880 5.841364 5.225292 41 H 8.361941 5.195118 2.599136 4.755788 5.451323 42 H 5.870020 3.462472 6.119724 4.877816 2.131624 43 H 2.446470 6.821259 11.114617 6.183091 6.698336 44 H 8.006783 6.393909 7.112903 4.610723 3.131518 45 H 4.433278 8.694717 12.675488 7.050989 7.968202 46 H 4.908833 7.464016 10.167052 4.009226 6.076286 47 H 6.775793 10.857103 14.537801 8.520371 9.655069 48 H 7.117699 9.921650 12.430331 6.258106 8.184059 6 7 8 9 10 6 N 0.000000 7 N 5.090218 0.000000 8 N 6.964234 2.254399 0.000000 9 N 7.613547 10.703609 12.696957 0.000000 10 C 3.234833 2.975878 4.497709 10.392809 0.000000 11 C 2.496690 4.453592 5.941467 10.053295 1.562215 12 C 3.588751 2.428881 3.608840 10.445522 1.547207 13 C 4.674935 3.425779 4.407556 11.835104 1.535057 14 C 3.025086 5.385354 7.024924 10.102400 2.553699 15 C 1.298968 4.888079 6.496041 8.873385 2.558504 16 C 5.524585 4.317625 4.691583 12.934755 2.577533 17 C 5.502838 3.705023 4.720965 12.228971 2.548756 18 C 1.377523 5.990172 7.759637 6.865595 4.443915 19 C 6.854942 5.239841 5.241090 14.231320 3.867770 20 C 6.838017 4.733880 5.264691 13.582193 3.844791 21 C 6.060445 2.199029 1.324461 12.290300 3.602461 22 C 2.315154 6.471019 7.945857 7.773982 4.816202 23 C 7.398520 5.388201 5.486578 14.502742 4.332895 24 C 2.454674 6.708592 8.609474 5.395591 5.555430 25 C 6.400034 1.323738 1.353564 11.740694 4.126175 26 C 3.744736 7.874789 9.663830 4.833288 6.839280 27 C 2.832084 6.533987 8.614523 4.833662 5.624620 28 C 4.879700 8.737837 10.593562 3.511325 7.940686 29 C 4.217399 7.546262 9.641876 3.511309 6.917347 30 C 5.073885 8.595345 10.588086 2.592014 7.979785 31 C 6.468531 9.728579 11.726590 1.163399 9.297896 32 H 3.329167 4.967451 6.097715 10.940798 2.143593 33 H 2.971108 2.732545 4.162032 9.472652 2.161033 34 H 4.073275 3.303455 3.919516 11.130298 2.194550 35 H 2.800207 5.292559 7.171681 9.324201 2.831201 36 H 4.064200 5.514784 6.981135 11.070518 2.769909 37 H 3.253511 6.388655 7.984475 10.137271 3.502511 38 H 3.791025 1.918972 4.050309 9.732359 1.934194 39 H 5.277258 3.548305 4.951674 11.529012 2.710642 40 H 7.586063 6.077424 5.799666 15.069926 4.730403 41 H 7.579693 5.307413 5.847960 13.991575 4.714263 42 H 6.414347 3.228223 2.153102 12.899591 4.011317 43 H 3.359212 7.329294 8.687068 7.745220 5.835013 44 H 7.101362 2.103292 2.150387 11.898586 4.960483 45 H 4.108444 8.273210 9.903793 5.634089 7.126632 46 H 2.452416 5.808120 7.969656 5.652281 4.850132 47 H 5.845861 9.678867 11.457215 3.494545 8.916807 48 H 4.846292 7.696539 9.852578 3.494775 7.247772 11 12 13 14 15 11 C 0.000000 12 C 2.546612 0.000000 13 C 2.526895 2.529807 0.000000 14 C 1.531133 3.906206 3.069802 0.000000 15 C 1.505840 2.911303 3.876087 2.488096 0.000000 16 C 3.157608 3.104846 1.395951 3.814328 4.491185 17 C 3.574648 3.638079 1.397080 3.633981 4.922275 18 C 3.675873 4.458251 5.914247 4.279829 2.220949 19 C 4.438821 4.406864 2.451882 4.834015 5.829751 20 C 4.749064 4.804221 2.442711 4.686853 6.175454 21 C 4.906464 2.533750 3.624948 6.123693 5.439597 22 C 3.914445 4.587011 6.197633 4.757832 2.438891 23 C 5.074064 5.088467 2.797944 5.177811 6.532328 24 C 4.942239 5.582806 7.052451 5.333103 3.584987 25 C 5.643748 3.478774 4.235310 6.573624 6.148188 26 C 6.172392 6.711961 8.344798 6.612008 4.731267 27 C 5.224577 5.847244 7.072568 5.375660 4.124306 28 C 7.364725 7.843517 9.450375 7.687261 5.979219 29 C 6.587302 7.114796 8.343133 6.648652 5.509908 30 C 7.548363 8.024836 9.455161 7.708295 6.310055 31 C 8.922858 9.347732 10.754830 9.014316 7.720508 32 H 1.094245 2.814690 2.635142 2.150013 2.107542 33 H 2.797429 1.092979 3.466706 4.151378 2.579915 34 H 2.767855 1.089768 2.829546 4.236447 3.133522 35 H 2.167193 4.189391 3.538448 1.091014 2.749587 36 H 2.172196 4.240766 2.696810 1.092974 3.442986 37 H 2.164320 4.703358 4.012728 1.093103 2.717558 38 H 3.223274 2.409251 2.733557 3.788222 3.750394 39 H 3.766745 3.870751 2.131121 3.653095 4.950878 40 H 5.147797 5.092093 3.427726 5.607323 6.469002 41 H 5.633705 5.710885 3.427738 5.396270 7.033530 42 H 5.098074 2.873371 3.931607 6.400623 5.626463 43 H 4.948403 5.464104 7.199072 5.798119 3.498729 44 H 6.490809 4.461887 5.034071 7.289024 6.983620 45 H 6.359031 6.879081 8.609550 6.922014 4.861907 46 H 4.573182 5.258326 6.231633 4.612129 3.718027 47 H 8.303657 8.740495 10.432155 8.663677 6.875380 48 H 7.050528 7.552818 8.594976 6.975278 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648127 6.824623 0.000000 19 C 1.385340 2.783735 8.007165 0.000000 20 C 2.759370 1.391798 8.159520 2.425654 0.000000 21 C 3.770284 4.298989 6.832962 4.530023 4.985221 22 C 6.664070 7.300774 1.373746 8.017105 8.567289 23 C 2.368727 2.386296 8.654793 1.387126 1.386290 24 C 7.924215 7.806545 1.470228 9.274904 9.174900 25 C 4.906932 4.337310 7.253833 5.578318 5.069993 26 C 9.134343 9.162806 2.510948 10.499934 10.528414 27 C 8.129777 7.592913 2.482733 9.429851 8.963001 28 C 10.331751 10.158923 3.780362 11.689535 11.537132 29 C 9.451419 8.762166 3.762700 10.734359 10.121716 30 C 10.479805 9.985220 4.273612 11.801954 11.358445 31 C 11.825692 11.203379 5.702207 13.133285 12.566713 32 H 2.738181 3.859491 4.307832 3.970267 4.827067 33 H 4.139900 4.491908 3.634736 5.471531 5.748344 34 H 2.893776 4.122792 4.799517 4.169895 5.117255 35 H 4.547202 3.840694 4.099328 5.564993 4.988855 36 H 3.346721 3.011415 5.347138 4.128545 3.849925 37 H 4.530102 4.637498 4.293215 5.492577 5.581307 38 H 4.023056 2.901112 4.936288 5.078012 4.221697 39 H 3.352811 1.084089 6.617852 3.867765 2.148219 40 H 2.152991 3.867117 8.657958 1.083438 3.411888 41 H 3.843448 2.165784 8.927980 3.401658 1.084156 42 H 3.699248 4.790458 7.109266 4.386632 5.355497 43 H 7.582542 8.339967 2.220426 8.924889 9.593254 44 H 5.794354 4.888812 7.956018 6.362422 5.528036 45 H 9.254840 9.552119 2.745105 10.623701 10.892622 46 H 7.371367 6.637276 2.671094 8.625672 7.994805 47 H 11.260851 11.187164 4.655542 12.627796 12.564455 48 H 9.793120 8.846745 4.630079 11.020834 10.172396 21 22 23 24 25 21 C 0.000000 22 C 6.881927 0.000000 23 C 5.063860 8.855667 0.000000 24 C 7.827638 2.538461 9.809939 0.000000 25 C 2.090980 7.665347 5.625327 7.948172 0.000000 26 C 8.869164 3.026383 11.110368 1.403718 9.062854 27 C 7.996347 3.776909 9.773088 1.403218 7.763320 28 C 9.908441 4.409871 12.216122 2.425840 9.888806 29 C 9.132430 4.958867 11.008112 2.426748 8.707869 30 C 10.032686 5.218558 12.175418 2.803577 9.731547 31 C 11.259285 6.623473 13.446235 4.232192 10.808381 32 H 4.945079 4.212172 4.845087 5.688502 6.036416 33 H 3.200946 3.826935 6.131358 4.664289 3.871309 34 H 2.646441 4.615859 5.108652 6.064900 4.137501 35 H 6.403960 4.873247 5.722704 4.902772 6.523929 36 H 6.147251 5.781242 4.315729 6.398493 6.582067 37 H 7.005549 4.632305 5.935088 5.352404 7.591968 38 H 3.674868 5.668552 5.125143 5.630395 3.138565 39 H 4.680211 7.284706 3.372951 7.430664 4.273570 40 H 5.044399 8.517375 2.162737 9.989485 6.329274 41 H 5.767326 9.439577 2.145524 9.846981 5.532936 42 H 1.081130 6.952345 5.157096 8.219170 3.150569 43 H 7.618073 1.080610 9.826936 2.948441 8.470716 44 H 3.136696 8.482474 6.216974 8.509176 1.081487 45 H 9.018297 2.729620 11.352682 2.165551 9.438706 46 H 7.395820 4.042902 8.870569 2.147512 7.057124 47 H 10.758863 5.069038 13.205097 3.408739 10.799446 48 H 9.461201 5.900689 11.162458 3.409931 8.811375 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411754 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143536 8.076900 7.522892 8.394714 33 H 5.737297 4.985723 6.842667 6.223835 7.057551 34 H 7.087471 6.532002 8.309385 7.839608 8.647193 35 H 6.243198 4.689260 7.183876 5.876901 7.031756 36 H 7.694166 6.366667 8.754320 7.608186 8.721871 37 H 6.515634 5.540866 7.612559 6.793033 7.738457 38 H 6.950279 5.295585 7.808258 6.372771 7.561246 39 H 8.816570 7.037887 9.704880 8.114753 9.397419 40 H 11.155684 10.252738 12.394150 11.584668 12.596348 41 H 11.226088 9.504200 12.161883 10.585081 11.875130 42 H 9.192615 8.548003 10.312051 9.739927 10.566428 43 H 2.918970 4.322936 4.254898 5.323126 5.299480 44 H 9.622516 8.174502 10.336475 8.997563 10.053690 45 H 1.084893 3.405040 2.130237 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375655 3.252949 0.000000 34 H 10.009008 2.605508 1.778923 0.000000 35 H 8.273438 3.059628 4.266726 4.747887 0.000000 36 H 10.001515 2.495855 4.718875 4.526868 1.776024 37 H 9.047408 2.476035 4.855843 4.878033 1.774296 38 H 8.729609 4.034592 2.598097 3.460076 3.490689 39 H 10.546872 4.319938 4.529527 4.581896 3.540345 40 H 13.954414 4.494533 6.149401 4.651206 6.434419 41 H 13.020452 5.807082 6.601173 6.116751 5.550725 42 H 11.839144 4.907527 3.584460 2.546372 6.838137 43 H 6.633715 5.144527 4.666044 5.396537 5.930006 44 H 11.033557 6.968106 4.765878 5.189773 7.119255 45 H 4.581221 6.840287 5.920923 7.093403 6.713306 46 H 4.596592 5.578246 4.518496 6.038769 3.823311 47 H 2.676191 8.953782 7.720553 9.141103 8.206117 48 H 2.676154 8.052314 6.726674 8.371815 6.088281 36 37 38 39 40 36 H 0.000000 37 H 1.772144 0.000000 38 H 3.994827 4.822071 0.000000 39 H 3.174326 4.711910 2.413990 0.000000 40 H 4.929013 6.135511 6.056567 4.951112 0.000000 41 H 4.523035 6.289799 4.769827 2.498564 4.300578 42 H 6.410148 7.181027 4.505599 5.348109 4.682196 43 H 6.816213 5.593060 6.662731 8.345191 9.357209 44 H 7.267665 8.338414 3.663385 4.659127 7.148460 45 H 8.007977 6.736574 7.464738 9.317916 11.190519 46 H 5.532252 4.920577 4.403339 6.025954 9.500963 47 H 9.741786 8.530476 8.831836 10.759897 13.294374 48 H 7.851322 7.199966 6.471315 8.093495 11.928965 41 42 43 44 45 41 H 0.000000 42 H 6.227451 0.000000 43 H 10.484700 7.616222 0.000000 44 H 5.801648 4.167719 9.289846 0.000000 45 H 11.662300 9.219437 2.255154 10.080873 0.000000 46 H 8.488796 8.010650 4.795829 7.443587 4.298393 47 H 13.211252 11.115185 4.702438 11.253911 2.452106 48 H 10.531173 10.157208 6.345178 8.983167 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743417 0.0623745 0.0594907 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709288424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1631 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2346 2216. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000238 -0.000001536 -0.000001049 2 9 -0.000000189 -0.000000498 -0.000000224 3 9 -0.000000337 0.000001989 -0.000000077 4 8 -0.000000044 0.000001144 0.000000233 5 7 0.000000505 -0.000000043 0.000000819 6 7 -0.000000087 -0.000000461 -0.000000726 7 7 0.000000402 0.000000302 0.000001333 8 7 0.000000380 -0.000000277 0.000002294 9 7 0.000000152 -0.000000545 0.000000078 10 6 0.000000244 -0.000001048 0.000000086 11 6 -0.000000945 0.000000784 -0.000001221 12 6 0.000000328 0.000000058 0.000001288 13 6 -0.000000049 0.000001088 -0.000000040 14 6 -0.000000598 0.000000382 -0.000001892 15 6 0.000000197 -0.000000397 -0.000000395 16 6 -0.000000227 0.000000340 -0.000000359 17 6 -0.000000218 0.000001625 0.000000167 18 6 -0.000000079 -0.000001048 -0.000000680 19 6 -0.000000236 0.000000754 -0.000000096 20 6 -0.000000354 0.000001966 0.000000325 21 6 0.000000541 -0.000000203 0.000002149 22 6 0.000000232 -0.000001803 -0.000001063 23 6 -0.000000302 0.000001578 -0.000000099 24 6 0.000000051 -0.000000926 -0.000000491 25 6 0.000000830 0.000000537 0.000002828 26 6 0.000000139 -0.000001566 -0.000000637 27 6 -0.000000001 -0.000000298 -0.000000162 28 6 0.000000145 -0.000001471 -0.000000501 29 6 -0.000000029 -0.000000051 -0.000000169 30 6 0.000000073 -0.000000768 -0.000000250 31 6 0.000000007 -0.000000615 -0.000000139 32 1 -0.000000158 -0.000000383 -0.000001121 33 1 0.000000264 -0.000000700 0.000000730 34 1 0.000000297 -0.000000866 0.000000316 35 1 -0.000000348 0.000001013 -0.000001084 36 1 -0.000000566 0.000001199 -0.000001059 37 1 -0.000000517 0.000000538 -0.000001717 38 1 0.000000040 0.000000881 0.000000743 39 1 -0.000000290 0.000001806 0.000000333 40 1 -0.000000236 0.000000468 -0.000000466 41 1 -0.000000417 0.000002610 0.000000313 42 1 0.000000586 -0.000000754 0.000001544 43 1 0.000000163 -0.000002330 -0.000001057 44 1 0.000000611 0.000000929 0.000002818 45 1 0.000000240 -0.000002159 -0.000000903 46 1 -0.000000137 0.000000291 -0.000000221 47 1 0.000000180 -0.000002006 -0.000000597 48 1 -0.000000007 0.000000471 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002828 RMS 0.000000921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000851 RMS 0.000000124 Search for a local minimum. Step number 22 out of a maximum of 288 All quantities 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 22 DE= -1.23D-10 DEPred=-3.94D-11 R= 3.13D+00 Trust test= 3.13D+00 RLast= 1.03D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 ITU= 0 0 Eigenvalues --- 0.00107 0.00217 0.00323 0.00336 0.00511 Eigenvalues --- 0.00647 0.00939 0.01324 0.01492 0.01523 Eigenvalues --- 0.01776 0.01846 0.01944 0.02034 0.02051 Eigenvalues --- 0.02116 0.02123 0.02160 0.02164 0.02167 Eigenvalues --- 0.02183 0.02188 0.02201 0.02205 0.02229 Eigenvalues --- 0.02237 0.02263 0.02270 0.02277 0.02457 Eigenvalues --- 0.02500 0.02748 0.02945 0.04156 0.04564 Eigenvalues --- 0.04840 0.04915 0.05328 0.05477 0.05576 Eigenvalues --- 0.05609 0.05753 0.06249 0.06523 0.07309 Eigenvalues --- 0.07567 0.08502 0.08666 0.09532 0.12415 Eigenvalues --- 0.15216 0.15502 0.15924 0.15991 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16008 0.16027 0.16046 0.16834 0.17598 Eigenvalues --- 0.18145 0.19396 0.20480 0.22070 0.22331 Eigenvalues --- 0.22966 0.23193 0.23206 0.23514 0.23830 Eigenvalues --- 0.23998 0.24104 0.24687 0.24916 0.24960 Eigenvalues --- 0.25032 0.25061 0.25340 0.25663 0.25782 Eigenvalues --- 0.26086 0.27479 0.28608 0.29454 0.30261 Eigenvalues --- 0.31157 0.32363 0.33732 0.34451 0.34465 Eigenvalues --- 0.34616 0.34665 0.34815 0.34983 0.35351 Eigenvalues --- 0.35413 0.35429 0.35432 0.35500 0.35528 Eigenvalues --- 0.35584 0.35756 0.35815 0.35855 0.35919 Eigenvalues --- 0.35987 0.41191 0.41427 0.42027 0.42229 Eigenvalues --- 0.43133 0.43974 0.45097 0.45180 0.46437 Eigenvalues --- 0.46758 0.46940 0.47195 0.47409 0.47650 Eigenvalues --- 0.47917 0.48132 0.48754 0.49193 0.51666 Eigenvalues --- 0.53343 0.54561 0.55140 0.56979 0.58386 Eigenvalues --- 0.61350 0.63528 1.25594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.56353401D-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= 1.06994745D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95216 -0.00000 0.00000 -0.00000 -0.00000 2.95216 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84562 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27438 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90444 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 -0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90832 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 -0.00000 0.00000 -0.00000 -0.00000 1.89922 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89204 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 -0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91992 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89638 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98159 0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 -0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 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1.13171 D48 -3.09828 0.00000 0.00000 0.00000 0.00000 -3.09828 D49 0.04797 0.00000 0.00000 0.00000 0.00000 0.04797 D50 1.12400 -0.00000 0.00000 0.00000 0.00000 1.12400 D51 -2.01293 -0.00000 0.00000 0.00000 0.00000 -2.01293 D52 -0.98888 -0.00000 0.00000 -0.00000 -0.00000 -0.98888 D53 2.15737 -0.00000 0.00000 0.00000 0.00000 2.15737 D54 1.12337 0.00000 0.00000 -0.00000 -0.00000 1.12337 D55 -0.97954 -0.00000 0.00000 -0.00000 -0.00000 -0.97955 D56 -3.06759 0.00000 0.00000 -0.00000 -0.00000 -3.06759 D57 -1.07617 -0.00000 0.00000 -0.00000 -0.00000 -1.07617 D58 3.10410 -0.00000 0.00000 -0.00000 -0.00000 3.10410 D59 1.01605 -0.00000 0.00000 -0.00000 -0.00000 1.01605 D60 -3.12209 0.00000 0.00000 -0.00000 -0.00000 -3.12209 D61 1.05818 -0.00000 0.00000 -0.00000 -0.00000 1.05818 D62 -1.02987 0.00000 0.00000 -0.00000 -0.00000 -1.02987 D63 1.92776 -0.00000 0.00000 0.00000 0.00000 1.92776 D64 -1.24531 -0.00000 0.00000 -0.00000 -0.00000 -1.24532 D65 -2.17289 0.00000 0.00000 0.00000 0.00000 -2.17288 D66 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-0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.683244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763586 -1.595293 2.560107 2 9 0 -3.572677 -1.272263 1.666713 3 9 0 -6.950200 -1.307322 -1.571088 4 8 0 -0.926173 0.488289 -1.189480 5 7 0 -2.337249 2.045232 0.855968 6 7 0 1.552297 -0.731091 0.280560 7 7 0 -2.056173 2.825221 -0.211338 8 7 0 -3.813799 3.660733 0.926637 9 7 0 8.536335 1.812204 -1.368973 10 6 0 -1.598769 -0.113590 -0.111391 11 6 0 -0.842049 -1.436831 0.230543 12 6 0 -1.565818 0.843143 1.104104 13 6 0 -3.049142 -0.441385 -0.492664 14 6 0 -0.675952 -2.318598 -1.010129 15 6 0 0.497082 -1.198517 0.876676 16 6 0 -3.964462 -0.998950 0.401759 17 6 0 -3.519970 -0.193047 -1.784361 18 6 0 2.634598 -0.650791 1.128937 19 6 0 -5.275869 -1.299035 0.071115 20 6 0 -4.827790 -0.476988 -2.166576 21 6 0 -3.386793 2.555506 1.518528 22 6 0 2.388953 -1.078340 2.411138 23 6 0 -5.685236 -1.026162 -1.225835 24 6 0 3.909277 -0.131161 0.612458 25 6 0 -2.971896 3.777370 -0.126800 26 6 0 5.071615 -0.109700 1.399181 27 6 0 3.974866 0.359440 -0.700565 28 6 0 6.261755 0.388694 0.895825 29 6 0 5.160104 0.859904 -1.215745 30 6 0 6.313198 0.878172 -0.418296 31 6 0 7.538594 1.392811 -0.942219 32 1 0 -1.464039 -1.965962 0.958912 33 1 0 -0.528811 1.131601 1.293869 34 1 0 -1.974414 0.369038 1.996218 35 1 0 -0.042109 -1.822164 -1.746409 36 1 0 -1.646867 -2.529399 -1.465628 37 1 0 -0.212383 -3.269218 -0.733902 38 1 0 -1.187095 1.430088 -1.201661 39 1 0 -2.826924 0.228615 -2.503484 40 1 0 -5.949629 -1.729873 0.802050 41 1 0 -5.179892 -0.279692 -3.172803 42 1 0 -3.793354 2.101902 2.411721 43 1 0 3.058316 -1.114271 3.258711 44 1 0 -3.024256 4.579917 -0.849844 45 1 0 5.054346 -0.489699 2.415199 46 1 0 3.078599 0.343209 -1.310237 47 1 0 7.153846 0.399494 1.512835 48 1 0 5.198796 1.238007 -2.231861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439107 0.000000 3 F 8.755124 4.678916 0.000000 4 O 4.610423 4.273332 6.297519 0.000000 5 N 5.076681 3.631716 6.197542 2.932416 0.000000 6 N 2.562273 5.336632 8.720843 3.129013 4.813277 7 N 5.930674 4.755653 6.548155 2.773971 1.351491 8 N 7.158665 4.994027 6.384137 4.783381 2.189757 9 N 9.352237 12.859140 15.798894 9.556360 11.101328 10 C 3.861745 2.898360 5.673934 1.406029 2.478234 11 C 2.833733 3.089659 6.369628 2.393664 3.840773 12 C 3.673152 2.969672 6.385352 2.407404 1.449722 13 C 5.018746 2.372205 4.138974 2.420091 2.916995 14 C 3.916889 4.080602 6.379933 2.823719 5.028442 15 C 1.749970 4.146388 7.839988 3.023238 4.307641 16 C 5.231494 1.352149 3.591915 3.738331 3.481547 17 C 6.260156 3.616269 3.612973 2.746977 3.657875 18 C 2.537916 6.261445 9.979456 4.399051 5.662360 19 C 6.538950 2.333991 2.345268 4.868622 4.520575 20 C 7.406458 4.111189 2.355565 4.136313 4.658342 21 C 5.961516 3.835144 6.096313 4.202540 1.341979 22 C 1.712089 6.011057 10.155311 5.138953 5.874712 23 C 7.499638 3.590307 1.341039 4.994353 4.997637 24 C 3.978994 7.641544 11.139097 5.197333 6.619295 25 C 7.073812 5.392256 6.615661 4.016507 2.090194 26 C 4.702537 8.726219 12.441095 6.559895 7.734991 27 C 4.976473 8.076625 11.085711 4.927051 6.716211 28 C 6.077492 10.003454 13.546878 7.484967 8.757202 29 C 6.293999 9.440135 12.307827 6.097668 7.868119 30 C 6.766618 10.329674 13.491592 7.290764 8.821339 31 C 8.191201 11.720472 14.751656 8.516547 10.059394 32 H 2.768309 2.329925 6.077225 3.305788 4.106430 33 H 3.272553 3.896498 7.442484 2.595914 2.072903 34 H 3.416608 2.314494 6.347779 3.355845 2.059477 35 H 4.387106 4.941326 6.929468 2.535731 5.195843 36 H 4.784284 3.885961 5.443339 3.114819 5.176261 37 H 3.821654 4.587194 7.067396 3.851740 5.940212 38 H 5.206629 4.606656 6.390874 0.977350 2.436205 39 H 6.469804 4.494366 4.497763 2.325272 3.850427 40 H 6.940903 2.570399 2.609880 5.841364 5.225286 41 H 8.361937 5.195118 2.599136 4.755785 5.451319 42 H 5.870006 3.462474 6.119743 4.877819 2.131624 43 H 2.446470 6.821252 11.114613 6.183103 6.698340 44 H 8.006793 6.393891 7.112863 4.610718 3.131517 45 H 4.433279 8.694720 12.675494 7.051013 7.968235 46 H 4.908833 7.464010 10.167060 4.009218 6.076244 47 H 6.775794 10.857105 14.537810 8.520393 9.655093 48 H 7.117699 9.921646 12.430343 6.258105 8.184025 6 7 8 9 10 6 N 0.000000 7 N 5.090223 0.000000 8 N 6.964232 2.254399 0.000000 9 N 7.613547 10.703623 12.696956 0.000000 10 C 3.234834 2.975872 4.497707 10.392811 0.000000 11 C 2.496690 4.453587 5.941465 10.053296 1.562214 12 C 3.588743 2.428881 3.608840 10.445510 1.547208 13 C 4.674938 3.425762 4.407549 11.835111 1.535057 14 C 3.025086 5.385345 7.024923 10.102402 2.553700 15 C 1.298968 4.888082 6.496037 8.873385 2.558503 16 C 5.524587 4.317607 4.691571 12.934759 2.577535 17 C 5.502843 3.705002 4.720960 12.228985 2.548755 18 C 1.377523 5.990186 7.759638 6.865595 4.443917 19 C 6.854946 5.239819 5.241075 14.231326 3.867771 20 C 6.838022 4.733857 5.264682 13.582209 3.844791 21 C 6.060437 2.199030 1.324460 12.290287 3.602463 22 C 2.315154 6.471036 7.945860 7.773982 4.816205 23 C 7.398525 5.388177 5.486564 14.502754 4.332895 24 C 2.454675 6.708608 8.609476 5.395591 5.555433 25 C 6.400038 1.323738 1.353564 11.740709 4.126170 26 C 3.744735 7.874826 9.663853 4.833288 6.839289 27 C 2.832086 6.533977 8.614501 4.833662 5.624615 28 C 4.879700 8.737872 10.593582 3.511325 7.940694 29 C 4.217400 7.546254 9.641856 3.511309 6.917344 30 C 5.073885 8.595360 10.588086 2.592014 7.979788 31 C 6.468531 9.728594 11.726590 1.163399 9.297898 32 H 3.329166 4.967448 6.097713 10.940798 2.143591 33 H 2.971099 2.732550 4.162032 9.472635 2.161034 34 H 4.073261 3.303456 3.919515 11.130278 2.194551 35 H 2.800210 5.292550 7.171679 9.324205 2.831201 36 H 4.064201 5.514773 6.981135 11.070522 2.769910 37 H 3.253508 6.388647 7.984472 10.137269 3.502510 38 H 3.791034 1.918967 4.050310 9.732373 1.934194 39 H 5.277264 3.548288 4.951674 11.529030 2.710641 40 H 7.586066 6.077403 5.799648 15.069930 4.730404 41 H 7.579700 5.307389 5.847954 13.991594 4.714263 42 H 6.414334 3.228223 2.153102 12.899566 4.011322 43 H 3.359212 7.329313 8.687071 7.745218 5.835015 44 H 7.101370 2.103291 2.150387 11.898613 4.960477 45 H 4.108443 8.273263 9.903833 5.634089 7.126645 46 H 2.452418 5.808085 7.969613 5.652280 4.850121 47 H 5.845860 9.678914 11.457249 3.494545 8.916818 48 H 4.846294 7.696514 9.852542 3.494774 7.247765 11 12 13 14 15 11 C 0.000000 12 C 2.546612 0.000000 13 C 2.526895 2.529808 0.000000 14 C 1.531133 3.906206 3.069809 0.000000 15 C 1.505840 2.911298 3.876086 2.488097 0.000000 16 C 3.157612 3.104849 1.395952 3.814341 4.491185 17 C 3.574647 3.638080 1.397080 3.633984 4.922276 18 C 3.675874 4.458246 5.914249 4.279828 2.220949 19 C 4.438825 4.406866 2.451882 4.834029 5.829751 20 C 4.749064 4.804222 2.442711 4.686859 6.175455 21 C 4.906463 2.533749 3.624949 6.123696 5.439591 22 C 3.914446 4.587009 6.197633 4.757830 2.438891 23 C 5.074066 5.088469 2.797945 5.177822 6.532328 24 C 4.942239 5.582799 7.052455 5.333103 3.584987 25 C 5.643743 3.478774 4.235294 6.573618 6.148189 26 C 6.172391 6.711967 8.344806 6.611999 4.731267 27 C 5.224579 5.847220 7.072569 5.375670 4.124306 28 C 7.364725 7.843520 9.450383 7.687254 5.979219 29 C 6.587304 7.114774 8.343135 6.648661 5.509908 30 C 7.548364 8.024826 9.455167 7.708296 6.310055 31 C 8.922859 9.347721 10.754837 9.014318 7.720508 32 H 1.094245 2.814696 2.635139 2.150013 2.107542 33 H 2.797432 1.092979 3.466706 4.151377 2.579914 34 H 2.767854 1.089768 2.829550 4.236450 3.133511 35 H 2.167193 4.189389 3.538456 1.091014 2.749589 36 H 2.172195 4.240770 2.696819 1.092974 3.442986 37 H 2.164319 4.703357 4.012734 1.093103 2.717556 38 H 3.223273 2.409251 2.733552 3.788218 3.750400 39 H 3.766742 3.870752 2.131121 3.653093 4.950879 40 H 5.147802 5.092096 3.427726 5.607339 6.469002 41 H 5.633704 5.710886 3.427738 5.396274 7.033531 42 H 5.098075 2.873369 3.931617 6.400630 5.626452 43 H 4.948403 5.464103 7.199072 5.798117 3.498729 44 H 6.490803 4.461887 5.034051 7.289014 6.983623 45 H 6.359030 6.879100 8.609560 6.921998 4.861906 46 H 4.573186 5.258288 6.231631 4.612151 3.718029 47 H 8.303656 8.740505 10.432165 8.663666 6.875379 48 H 7.050532 7.552786 8.594977 6.975294 6.140502 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648127 6.824628 0.000000 19 C 1.385340 2.783735 8.007166 0.000000 20 C 2.759370 1.391798 8.159525 2.425654 0.000000 21 C 3.770282 4.298994 6.832955 4.530022 4.985226 22 C 6.664067 7.300776 1.373746 8.017101 8.567290 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924217 7.806554 1.470228 9.274906 9.174909 25 C 4.906913 4.337292 7.253844 5.578293 5.069970 26 C 9.134347 9.162817 2.510949 10.499939 10.528425 27 C 8.129777 7.592920 2.482733 9.429854 8.963010 28 C 10.331755 10.158936 3.780362 11.689540 11.537145 29 C 9.451420 8.762175 3.762700 10.734363 10.121728 30 C 10.479808 9.985231 4.273612 11.801959 11.358458 31 C 11.825695 11.203392 5.702207 13.133291 12.566727 32 H 2.738183 3.859485 4.307832 3.970267 4.827062 33 H 4.139904 4.491907 3.634733 5.471534 5.748344 34 H 2.893782 4.122797 4.799502 4.169903 5.117261 35 H 4.547214 3.840701 4.099329 5.565007 4.988865 36 H 3.346738 3.011419 5.347137 4.128563 3.849933 37 H 4.530114 4.637502 4.293208 5.492592 5.581315 38 H 4.023052 2.901105 4.936303 5.078006 4.221689 39 H 3.352811 1.084089 6.617860 3.867765 2.148219 40 H 2.152991 3.867117 8.657957 1.083438 3.411888 41 H 3.843448 2.165784 8.927986 3.401657 1.084156 42 H 3.699258 4.790473 7.109249 4.386646 5.355515 43 H 7.582538 8.339969 2.220425 8.924884 9.593254 44 H 5.794329 4.888787 7.956036 6.362390 5.528002 45 H 9.254846 9.552131 2.745105 10.623705 10.892632 46 H 7.371365 6.637280 2.671094 8.625673 7.994812 47 H 11.260857 11.187178 4.655543 12.627802 12.564469 48 H 9.793121 8.846754 4.630079 11.020839 10.172408 21 22 23 24 25 21 C 0.000000 22 C 6.881921 0.000000 23 C 5.063863 8.855666 0.000000 24 C 7.827629 2.538461 9.809945 0.000000 25 C 2.090980 7.665361 5.625301 7.948186 0.000000 26 C 8.869174 3.026384 11.110376 1.403718 9.062891 27 C 7.996319 3.776907 9.773095 1.403218 7.763308 28 C 9.908447 4.409871 12.216131 2.425840 9.888842 29 C 9.132402 4.958866 11.008121 2.426748 8.707860 30 C 10.032675 5.218557 12.175427 2.803577 9.731561 31 C 11.259272 6.623473 13.446246 4.232192 10.808396 32 H 4.945081 4.212171 4.845084 5.688502 6.036412 33 H 3.200943 3.826941 6.131359 4.664281 3.871312 34 H 2.646440 4.615846 5.108659 6.064883 4.137500 35 H 6.403961 4.873247 5.722717 4.902775 6.523923 36 H 6.147258 5.781239 4.315744 6.398493 6.582058 37 H 7.005550 4.632297 5.935100 5.352398 7.591962 38 H 3.674870 5.668567 5.125136 5.630411 3.138563 39 H 4.680219 7.284711 3.372951 7.430676 4.273558 40 H 5.044397 8.517371 2.162736 9.989487 6.329249 41 H 5.767333 9.439579 2.145524 9.846992 5.532914 42 H 1.081130 6.952327 5.157113 8.219151 3.150568 43 H 7.618066 1.080610 9.826933 2.948440 8.470732 44 H 3.136696 8.482494 6.216937 8.509198 1.081487 45 H 9.018322 2.729622 11.352689 2.165551 9.438761 46 H 7.395774 4.042900 8.870575 2.147512 7.057087 47 H 10.758880 5.069038 13.205106 3.408739 10.799495 48 H 9.461161 5.900688 11.162468 3.409931 8.811347 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522893 8.394714 33 H 5.737307 4.985690 6.842671 6.223804 7.057537 34 H 7.087466 6.531973 8.309377 7.839579 8.647174 35 H 6.243192 4.689273 7.183871 5.876913 7.031759 36 H 7.694158 6.366679 8.754315 7.608197 8.721874 37 H 6.515615 5.540878 7.612542 6.793043 7.738454 38 H 6.950307 5.295586 7.808285 6.372773 7.561261 39 H 8.816585 7.037897 9.704897 8.114765 9.397435 40 H 11.155687 10.252740 12.394153 11.584670 12.596351 41 H 11.226101 9.504213 12.161898 10.585096 11.875146 42 H 9.192611 8.547967 10.312043 9.739891 10.566404 43 H 2.918971 4.322934 4.254898 5.323123 5.299478 44 H 9.622564 8.174498 10.336523 8.997562 10.053716 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375639 3.252960 0.000000 34 H 10.008988 2.605515 1.778923 0.000000 35 H 8.273442 3.059628 4.266720 4.747886 0.000000 36 H 10.001518 2.495852 4.718876 4.526874 1.776025 37 H 9.047406 2.476033 4.855841 4.878033 1.774296 38 H 8.729624 4.034591 2.598096 3.460077 3.490685 39 H 10.546889 4.319932 4.529525 4.581900 3.540347 40 H 13.954417 4.494536 6.149405 4.651214 6.434434 41 H 13.020471 5.807076 6.601171 6.116756 5.550733 42 H 11.839120 4.907533 3.584455 2.546370 6.838141 43 H 6.633714 5.144527 4.666051 5.396524 5.930007 44 H 11.033584 6.968099 4.765882 5.189773 7.119247 45 H 4.581221 6.840283 5.920950 7.093409 6.713294 46 H 4.596591 5.578250 4.518444 6.038729 3.823337 47 H 2.676191 8.953779 7.720566 9.141101 8.206108 48 H 2.676153 8.052317 6.726632 8.371780 6.088300 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994822 4.822067 0.000000 39 H 3.174322 4.711908 2.413984 0.000000 40 H 4.929032 6.135529 6.056562 4.951112 0.000000 41 H 4.523040 6.289805 4.769819 2.498564 4.300578 42 H 6.410163 7.181032 4.505603 5.348124 4.682207 43 H 6.816210 5.593052 6.662747 8.345196 9.357202 44 H 7.267652 8.338404 3.663381 4.659108 7.148427 45 H 8.007962 6.736543 7.464774 9.317932 11.190521 46 H 5.532273 4.920605 4.403321 6.025959 9.500964 47 H 9.741776 8.530452 8.831869 10.759916 13.294377 48 H 7.851341 7.199987 6.471306 8.093506 11.928968 41 42 43 44 45 41 H 0.000000 42 H 6.227470 0.000000 43 H 10.484702 7.616202 0.000000 44 H 5.801612 4.167719 9.289870 0.000000 45 H 11.662312 9.219447 2.255158 10.080939 0.000000 46 H 8.488807 8.010600 4.795826 7.443554 4.298394 47 H 13.211268 11.115186 4.702439 11.253975 2.452106 48 H 10.531189 10.157161 6.345175 8.983146 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711284881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000001 0.000000 0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001583 -0.000001102 2 9 0.000000058 -0.000000353 -0.000000525 3 9 -0.000000450 0.000001982 -0.000000088 4 8 0.000000295 0.000000984 0.000000197 5 7 0.000000500 -0.000000123 0.000001490 6 7 -0.000000071 -0.000000461 -0.000000713 7 7 0.000000184 0.000000382 0.000001802 8 7 0.000000800 0.000000063 0.000002351 9 7 0.000000174 -0.000000521 0.000000059 10 6 0.000000085 -0.000000291 -0.000000056 11 6 -0.000000595 0.000000464 -0.000000972 12 6 0.000000188 -0.000000204 0.000000889 13 6 -0.000000228 0.000000738 0.000000102 14 6 -0.000000507 0.000000598 -0.000001515 15 6 -0.000000003 -0.000000603 -0.000000569 16 6 -0.000000011 0.000000420 -0.000000187 17 6 -0.000000187 0.000001550 0.000000262 18 6 0.000000001 -0.000001036 -0.000000680 19 6 -0.000000199 0.000000770 -0.000000161 20 6 -0.000000327 0.000002000 0.000000168 21 6 0.000000531 -0.000000497 0.000001618 22 6 0.000000104 -0.000001766 -0.000000979 23 6 -0.000000326 0.000001536 -0.000000092 24 6 0.000000041 -0.000000920 -0.000000482 25 6 0.000000424 0.000000808 0.000002465 26 6 0.000000174 -0.000001582 -0.000000664 27 6 -0.000000022 -0.000000226 -0.000000290 28 6 0.000000123 -0.000001412 -0.000000653 29 6 0.000000140 -0.000000097 -0.000000099 30 6 0.000000184 -0.000000704 -0.000000239 31 6 -0.000000193 -0.000000741 -0.000000020 32 1 -0.000000238 -0.000000378 -0.000001000 33 1 0.000000310 -0.000000775 0.000000674 34 1 0.000000211 -0.000000843 0.000000356 35 1 -0.000000468 0.000000989 -0.000001062 36 1 -0.000000587 0.000001146 -0.000001234 37 1 -0.000000584 0.000000455 -0.000001841 38 1 -0.000000036 0.000000892 0.000000714 39 1 -0.000000309 0.000001838 0.000000377 40 1 -0.000000223 0.000000458 -0.000000425 41 1 -0.000000421 0.000002615 0.000000317 42 1 0.000000598 -0.000000774 0.000001534 43 1 0.000000173 -0.000002322 -0.000001022 44 1 0.000000637 0.000000947 0.000002878 45 1 0.000000175 -0.000002134 -0.000000872 46 1 -0.000000126 0.000000247 -0.000000219 47 1 0.000000162 -0.000001968 -0.000000589 48 1 -0.000000066 0.000000434 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002878 RMS 0.000000902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000090 Search for a local minimum. Step number 23 out of a maximum of 288 All quantities 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 23 DE= 5.05D-11 DEPred=-1.68D-11 R=-3.00D+00 Trust test=-3.00D+00 RLast= 7.29D-05 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 ITU= 1 0 0 Eigenvalues --- 0.00106 0.00219 0.00312 0.00336 0.00504 Eigenvalues --- 0.00650 0.00937 0.01315 0.01494 0.01524 Eigenvalues --- 0.01771 0.01825 0.01943 0.02034 0.02051 Eigenvalues --- 0.02116 0.02123 0.02160 0.02164 0.02167 Eigenvalues --- 0.02184 0.02187 0.02201 0.02206 0.02229 Eigenvalues --- 0.02237 0.02263 0.02270 0.02278 0.02459 Eigenvalues --- 0.02499 0.02759 0.02932 0.04149 0.04548 Eigenvalues --- 0.04841 0.04918 0.05354 0.05489 0.05578 Eigenvalues --- 0.05612 0.05755 0.06317 0.06552 0.07285 Eigenvalues --- 0.07584 0.08528 0.08658 0.09548 0.12427 Eigenvalues --- 0.15223 0.15548 0.15932 0.15990 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16010 0.16028 0.16063 0.16804 0.17575 Eigenvalues --- 0.18128 0.19428 0.20514 0.22072 0.22355 Eigenvalues --- 0.22966 0.23201 0.23346 0.23517 0.23771 Eigenvalues --- 0.23991 0.24136 0.24672 0.24908 0.24978 Eigenvalues --- 0.25037 0.25061 0.25384 0.25760 0.25946 Eigenvalues --- 0.26004 0.27503 0.28581 0.29489 0.30333 Eigenvalues --- 0.31002 0.32392 0.33743 0.34450 0.34468 Eigenvalues --- 0.34620 0.34645 0.34809 0.34972 0.35393 Eigenvalues --- 0.35414 0.35427 0.35432 0.35500 0.35528 Eigenvalues --- 0.35584 0.35752 0.35815 0.35858 0.35947 Eigenvalues --- 0.36029 0.41203 0.41435 0.41929 0.42223 Eigenvalues --- 0.43109 0.43924 0.45097 0.45182 0.46430 Eigenvalues --- 0.46769 0.46970 0.47174 0.47357 0.47667 Eigenvalues --- 0.47926 0.48132 0.48718 0.49339 0.51676 Eigenvalues --- 0.53390 0.54561 0.55119 0.56981 0.58385 Eigenvalues --- 0.61331 0.63411 1.25595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-9.93493137D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06081469D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95216 -0.00000 0.00000 0.00000 0.00000 2.95216 R17 2.92380 0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90444 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90832 A14 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89922 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87689 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 -0.00000 -0.00000 1.94562 A26 1.90543 0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 -0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89052 0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 -0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A59 2.25449 -0.00000 0.00000 0.00000 0.00000 2.25450 A60 2.06900 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 0.00000 0.00000 2.12519 A64 2.08611 -0.00000 0.00000 -0.00000 -0.00000 2.08611 A65 2.07189 -0.00000 0.00000 -0.00000 -0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 -0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A71 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A72 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A73 2.07413 -0.00000 0.00000 -0.00000 -0.00000 2.07413 A74 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A75 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A76 2.09851 -0.00000 0.00000 -0.00000 -0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00001 0.00001 3.12069 D3 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D4 3.13417 -0.00000 0.00000 0.00001 0.00001 3.13418 D5 -2.80319 -0.00000 0.00000 -0.00001 -0.00001 -2.80321 D6 -0.72351 -0.00000 0.00000 -0.00001 -0.00001 -0.72353 D7 1.39833 -0.00000 0.00000 -0.00001 -0.00001 1.39832 D8 3.11056 0.00000 0.00000 0.00001 0.00001 3.11057 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D10 -0.98618 -0.00000 0.00000 0.00001 0.00001 -0.98617 D11 1.10082 0.00000 0.00000 0.00001 0.00001 1.10083 D12 -3.12434 -0.00000 0.00000 0.00001 0.00001 -3.12433 D13 2.11779 -0.00000 0.00000 0.00002 0.00002 2.11782 D14 -2.07839 0.00000 0.00000 0.00002 0.00002 -2.07837 D15 -0.02037 -0.00000 0.00000 0.00002 0.00002 -0.02035 D16 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D17 -3.13893 0.00000 0.00000 -0.00000 -0.00000 -3.13893 D18 -3.11162 -0.00000 0.00000 -0.00001 -0.00001 -3.11163 D19 0.03714 -0.00000 0.00000 -0.00001 -0.00001 0.03713 D20 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D21 -3.11986 -0.00000 0.00000 -0.00001 -0.00001 -3.11987 D22 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D23 -3.13389 0.00000 0.00000 -0.00000 -0.00000 -3.13389 D24 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00561 D25 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D26 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D27 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D29 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D30 -0.92512 -0.00000 0.00000 -0.00001 -0.00001 -0.92513 D31 1.24543 0.00000 0.00000 -0.00001 -0.00001 1.24542 D32 -2.98994 -0.00000 0.00000 -0.00001 -0.00001 -2.98994 D33 -2.99523 -0.00000 0.00000 -0.00001 -0.00001 -2.99523 D34 -0.82468 -0.00000 0.00000 -0.00001 -0.00001 -0.82469 D35 1.22314 -0.00000 0.00000 -0.00001 -0.00001 1.22313 D36 1.17134 0.00000 0.00000 -0.00000 -0.00000 1.17133 D37 -2.94130 0.00000 0.00000 -0.00000 -0.00000 -2.94131 D38 -0.89348 0.00000 0.00000 -0.00001 -0.00001 -0.89349 D39 1.15900 0.00000 0.00000 -0.00000 -0.00000 1.15900 D40 -0.92547 -0.00000 0.00000 -0.00000 -0.00000 -0.92547 D41 -3.02598 0.00000 0.00000 -0.00000 -0.00000 -3.02598 D42 -3.07282 0.00000 0.00000 0.00000 0.00000 -3.07282 D43 1.12590 -0.00000 0.00000 -0.00000 -0.00000 1.12589 D44 -0.97461 0.00000 0.00000 -0.00000 -0.00000 -0.97461 D45 -0.96650 -0.00000 0.00000 -0.00000 -0.00000 -0.96650 D46 -3.05097 -0.00000 0.00000 -0.00001 -0.00001 -3.05098 D47 1.13171 -0.00000 0.00000 -0.00001 -0.00001 1.13170 D48 -3.09828 -0.00000 0.00000 -0.00000 -0.00000 -3.09828 D49 0.04797 -0.00000 0.00000 0.00000 0.00000 0.04797 D50 1.12400 -0.00000 0.00000 -0.00000 -0.00000 1.12400 D51 -2.01293 -0.00000 0.00000 0.00000 0.00000 -2.01293 D52 -0.98888 0.00000 0.00000 0.00000 0.00000 -0.98887 D53 2.15737 0.00000 0.00000 0.00000 0.00000 2.15738 D54 1.12337 0.00000 0.00000 0.00000 0.00000 1.12337 D55 -0.97955 -0.00000 0.00000 0.00000 0.00000 -0.97954 D56 -3.06759 0.00000 0.00000 0.00000 0.00000 -3.06759 D57 -1.07617 0.00000 0.00000 0.00000 0.00000 -1.07617 D58 3.10410 -0.00000 0.00000 0.00000 0.00000 3.10410 D59 1.01605 0.00000 0.00000 0.00000 0.00000 1.01605 D60 -3.12209 0.00000 0.00000 0.00000 0.00000 -3.12209 D61 1.05818 -0.00000 0.00000 0.00000 0.00000 1.05818 D62 -1.02987 0.00000 0.00000 0.00000 0.00000 -1.02987 D63 1.92776 -0.00000 0.00000 -0.00002 -0.00002 1.92774 D64 -1.24532 -0.00000 0.00000 -0.00001 -0.00001 -1.24533 D65 -2.17288 -0.00000 0.00000 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-0.00000 3.13217 D84 -0.00792 -0.00000 0.00000 0.00000 0.00000 -0.00792 D85 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D86 -3.13714 0.00000 0.00000 -0.00001 -0.00001 -3.13715 D87 3.13896 -0.00000 0.00000 0.00000 0.00000 3.13897 D88 0.00103 -0.00000 0.00000 -0.00001 -0.00001 0.00102 D89 -3.06415 -0.00000 0.00000 -0.00010 -0.00010 -3.06425 D90 0.07830 -0.00000 0.00000 -0.00010 -0.00010 0.07820 D91 0.08101 -0.00000 0.00000 -0.00010 -0.00010 0.08091 D92 -3.05973 -0.00000 0.00000 -0.00010 -0.00010 -3.05983 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D95 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D97 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00220 -0.00000 0.00000 -0.00000 -0.00000 -0.00220 D100 3.13776 0.00000 0.00000 -0.00000 -0.00000 3.13776 D101 -3.13727 0.00000 0.00000 -0.00000 -0.00000 -3.13727 D102 0.00979 -0.00000 0.00000 -0.00001 -0.00001 0.00978 D103 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 0.00000 -0.00001 -0.00001 -3.13266 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14085 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 0.00000 0.00000 0.00001 0.00001 3.13438 D112 -0.00453 0.00000 0.00000 0.00001 0.00001 -0.00453 D113 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000438 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-3.499594D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595279 2.560100 2 9 0 -3.572674 -1.272287 1.666693 3 9 0 -6.950191 -1.307329 -1.571116 4 8 0 -0.926173 0.488316 -1.189468 5 7 0 -2.337264 2.045225 0.856001 6 7 0 1.552300 -0.731091 0.280551 7 7 0 -2.056194 2.825230 -0.211293 8 7 0 -3.813803 3.660735 0.926713 9 7 0 8.536351 1.812155 -1.368995 10 6 0 -1.598772 -0.113580 -0.111391 11 6 0 -0.842048 -1.436823 0.230530 12 6 0 -1.565831 0.843134 1.104120 13 6 0 -3.049141 -0.441379 -0.492673 14 6 0 -0.675949 -2.318577 -1.010151 15 6 0 0.497082 -1.198512 0.876666 16 6 0 -3.964459 -0.998960 0.401741 17 6 0 -3.519968 -0.193028 -1.784367 18 6 0 2.634597 -0.650784 1.128932 19 6 0 -5.275864 -1.299050 0.071091 20 6 0 -4.827784 -0.476974 -2.166589 21 6 0 -3.386799 2.555495 1.518580 22 6 0 2.388947 -1.078326 2.411134 23 6 0 -5.685229 -1.026164 -1.225857 24 6 0 3.909279 -0.131161 0.612452 25 6 0 -2.971909 3.777385 -0.126731 26 6 0 5.071587 -0.109587 1.399216 27 6 0 3.974902 0.359319 -0.700614 28 6 0 6.261731 0.388794 0.895856 29 6 0 5.160143 0.859768 -1.215800 30 6 0 6.313208 0.878147 -0.418310 31 6 0 7.538607 1.392772 -0.942237 32 1 0 -1.464037 -1.965962 0.958894 33 1 0 -0.528826 1.131591 1.293897 34 1 0 -1.974432 0.369012 1.996223 35 1 0 -0.042106 -1.822135 -1.746425 36 1 0 -1.646863 -2.529374 -1.465653 37 1 0 -0.212380 -3.269199 -0.733934 38 1 0 -1.187108 1.430111 -1.201645 39 1 0 -2.826923 0.228647 -2.503484 40 1 0 -5.949622 -1.729902 0.802018 41 1 0 -5.179886 -0.279668 -3.172815 42 1 0 -3.793353 2.101878 2.411770 43 1 0 3.058308 -1.114260 3.258709 44 1 0 -3.024271 4.579944 -0.849761 45 1 0 5.054292 -0.489481 2.415273 46 1 0 3.078657 0.343003 -1.310317 47 1 0 7.153798 0.399683 1.512899 48 1 0 5.198861 1.237775 -2.231950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439098 0.000000 3 F 8.755120 4.678916 0.000000 4 O 4.610411 4.273329 6.297523 0.000000 5 N 5.076658 3.631714 6.197549 2.932421 0.000000 6 N 2.562273 5.336631 8.720841 3.129015 4.813293 7 N 5.930653 4.755648 6.548158 2.773976 1.351490 8 N 7.158636 4.994039 6.384179 4.783395 2.189757 9 N 9.352238 12.859147 15.798893 9.556366 11.101371 10 C 3.861735 2.898357 5.673934 1.406030 2.478237 11 C 2.833733 3.089652 6.369624 2.393665 3.840774 12 C 3.673131 2.969665 6.385351 2.407406 1.449723 13 C 5.018739 2.372204 4.138974 2.420093 2.917000 14 C 3.916898 4.080592 6.379923 2.823724 5.028445 15 C 1.749970 4.146384 7.839985 3.023235 4.307642 16 C 5.231487 1.352148 3.591915 3.738331 3.481549 17 C 6.260150 3.616268 3.612973 2.746981 3.657884 18 C 2.537916 6.261443 9.979453 4.399047 5.662364 19 C 6.538945 2.333992 2.345268 4.868624 4.520579 20 C 7.406453 4.111189 2.355565 4.136317 4.658351 21 C 5.961487 3.835153 6.096342 4.202551 1.341979 22 C 1.712089 6.011051 10.155307 5.138942 5.874698 23 C 7.499633 3.590308 1.341039 4.994356 4.997643 24 C 3.978994 7.641545 11.139095 5.197332 6.619311 25 C 7.073786 5.392261 6.615685 4.016519 2.090195 26 C 4.702538 8.726206 12.441086 6.559871 7.734945 27 C 4.976474 8.076644 11.085718 4.927083 6.716307 28 C 6.077493 10.003444 13.546870 7.484948 8.757173 29 C 6.294000 9.440154 12.307833 6.097697 7.868214 30 C 6.766619 10.329679 13.491591 7.290767 8.821372 31 C 8.191203 11.720478 14.751654 8.516552 10.059433 32 H 2.768311 2.329917 6.077223 3.305789 4.106427 33 H 3.272522 3.896488 7.442484 2.595918 2.072904 34 H 3.416593 2.314483 6.347772 3.355846 2.059476 35 H 4.387112 4.941317 6.929459 2.535736 5.195849 36 H 4.784293 3.885950 5.443327 3.114824 5.176263 37 H 3.821670 4.587183 7.067384 3.851744 5.940214 38 H 5.206620 4.606652 6.390870 0.977350 2.436213 39 H 6.469798 4.494365 4.497763 2.325278 3.850437 40 H 6.940897 2.570400 2.609880 5.841365 5.225287 41 H 8.361933 5.195118 2.599136 4.755790 5.451329 42 H 5.869975 3.462489 6.119779 4.877829 2.131624 43 H 2.446469 6.821247 11.114610 6.183091 6.698325 44 H 8.006768 6.393895 7.112889 4.610731 3.131518 45 H 4.433280 8.694693 12.675480 7.050972 7.968134 46 H 4.908833 7.464044 10.167075 4.009287 6.076406 47 H 6.775794 10.857087 14.537797 8.520362 9.655029 48 H 7.117700 9.921675 12.430354 6.258154 8.184168 6 7 8 9 10 6 N 0.000000 7 N 5.090242 0.000000 8 N 6.964246 2.254399 0.000000 9 N 7.613545 10.703672 12.697000 0.000000 10 C 3.234840 2.975873 4.497719 10.392822 0.000000 11 C 2.496690 4.453589 5.941472 10.053293 1.562214 12 C 3.588759 2.428883 3.608840 10.445543 1.547208 13 C 4.674940 3.425763 4.407573 11.835116 1.535056 14 C 3.025081 5.385351 7.024937 10.102385 2.553700 15 C 1.298968 4.888085 6.496038 8.873384 2.558503 16 C 5.524588 4.317606 4.691594 12.934764 2.577533 17 C 5.502844 3.705008 4.720995 12.228987 2.548756 18 C 1.377523 5.990192 7.759636 6.865595 4.443918 19 C 6.854945 5.239819 5.241105 14.231329 3.867770 20 C 6.838022 4.733862 5.264723 13.582208 3.844791 21 C 6.060450 2.199029 1.324460 12.290327 3.602472 22 C 2.315154 6.471024 7.945836 7.773984 4.816199 23 C 7.398524 5.388179 5.486604 14.502754 4.332895 24 C 2.454674 6.708627 8.609485 5.395591 5.555437 25 C 6.400055 1.323738 1.353564 11.740758 4.126178 26 C 3.744738 7.874780 9.663785 4.833287 6.839272 27 C 2.832081 6.534085 8.614607 4.833661 5.624647 28 C 4.879702 8.737842 10.593532 3.511325 7.940682 29 C 4.217396 7.546363 9.641964 3.511309 6.917374 30 C 5.073884 8.595399 10.588117 2.592014 7.979796 31 C 6.468530 9.728639 11.726629 1.163399 9.297908 32 H 3.329166 4.967446 6.097718 10.940795 2.143591 33 H 2.971117 2.732556 4.162027 9.472676 2.161034 34 H 4.073278 3.303455 3.919512 11.130315 2.194550 35 H 2.800203 5.292559 7.171696 9.324186 2.831202 36 H 4.064196 5.514777 6.981153 11.070504 2.769910 37 H 3.253500 6.388652 7.984484 10.137245 3.502510 38 H 3.791049 1.918975 4.050323 9.732400 1.934194 39 H 5.277266 3.548296 4.951708 11.529031 2.710643 40 H 7.586065 6.077402 5.799676 15.069933 4.730403 41 H 7.579699 5.307396 5.847998 13.991592 4.714263 42 H 6.414345 3.228222 2.153102 12.899602 4.011331 43 H 3.359212 7.329300 8.687042 7.745224 5.835009 44 H 7.101387 2.103291 2.150387 11.898665 4.960485 45 H 4.108450 8.273160 9.903696 5.634088 7.126611 46 H 2.452408 5.808270 7.969796 5.652280 4.850179 47 H 5.845863 9.678846 11.457152 3.494545 8.916795 48 H 4.846287 7.696680 9.852715 3.494774 7.247809 11 12 13 14 15 11 C 0.000000 12 C 2.546610 0.000000 13 C 2.526893 2.529808 0.000000 14 C 1.531133 3.906206 3.069804 0.000000 15 C 1.505840 2.911299 3.876085 2.488097 0.000000 16 C 3.157608 3.104845 1.395951 3.814332 4.491183 17 C 3.574645 3.638082 1.397080 3.633980 4.922274 18 C 3.675874 4.458251 5.914248 4.279828 2.220949 19 C 4.438820 4.406864 2.451882 4.834019 5.829748 20 C 4.749061 4.804223 2.442711 4.686853 6.175453 21 C 4.906468 2.533748 3.624969 6.123705 5.439591 22 C 3.914446 4.586999 6.197628 4.757836 2.438891 23 C 5.074062 5.088468 2.797945 5.177813 6.532326 24 C 4.942239 5.582814 7.052457 5.333099 3.584987 25 C 5.643749 3.478775 4.235309 6.573630 6.148191 26 C 6.172396 6.711936 8.344792 6.612024 4.731270 27 C 5.224573 5.847295 7.072590 5.375626 4.124303 28 C 7.364728 7.843502 9.450372 7.687270 5.979221 29 C 6.587298 7.114846 8.343155 6.648619 5.509906 30 C 7.548362 8.024853 9.455171 7.708283 6.310055 31 C 8.922857 9.347752 10.754842 9.014302 7.720507 32 H 1.094245 2.814689 2.635138 2.150013 2.107542 33 H 2.797429 1.092979 3.466706 4.151378 2.579912 34 H 2.767852 1.089768 2.829546 4.236446 3.133516 35 H 2.167193 4.189391 3.538452 1.091014 2.749589 36 H 2.172195 4.240768 2.696813 1.092974 3.442987 37 H 2.164319 4.703356 4.012729 1.093103 2.717557 38 H 3.223275 2.409258 2.733548 3.788221 3.750404 39 H 3.766743 3.870756 2.131121 3.653092 4.950879 40 H 5.147796 5.092092 3.427726 5.607328 6.468999 41 H 5.633702 5.710888 3.427737 5.396268 7.033529 42 H 5.098079 2.873368 3.931640 6.400638 5.626451 43 H 4.948403 5.464093 7.199067 5.798122 3.498729 44 H 6.490810 4.461888 5.034065 7.289029 6.983626 45 H 6.359039 6.879027 8.609534 6.922050 4.861912 46 H 4.573174 5.258413 6.231670 4.612068 3.718022 47 H 8.303661 8.740462 10.432146 8.663697 6.875382 48 H 7.050522 7.552890 8.595009 6.975229 6.140497 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648126 6.824626 0.000000 19 C 1.385340 2.783735 8.007164 0.000000 20 C 2.759370 1.391799 8.159523 2.425654 0.000000 21 C 3.770301 4.299020 6.832954 4.530045 4.985256 22 C 6.664062 7.300771 1.373746 8.017097 8.567286 23 C 2.368727 2.386296 8.654794 1.387127 1.386290 24 C 7.924218 7.806553 1.470229 9.274906 9.174908 25 C 4.906925 4.337316 7.253846 5.578310 5.069996 26 C 9.134335 9.162804 2.510949 10.499928 10.528414 27 C 8.129795 7.592936 2.482733 9.429867 8.963021 28 C 10.331746 10.158924 3.780363 11.689532 11.537135 29 C 9.451438 8.762190 3.762700 10.734376 10.121738 30 C 10.479812 9.985233 4.273612 11.801961 11.358457 31 C 11.825700 11.203393 5.702207 13.133293 12.566727 32 H 2.738178 3.859485 4.307832 3.970263 4.827062 33 H 4.139899 4.491910 3.634738 5.471530 5.748347 34 H 2.893774 4.122794 4.799513 4.169894 5.117256 35 H 4.547207 3.840696 4.099327 5.564998 4.988859 36 H 3.346727 3.011414 5.347137 4.128550 3.849925 37 H 4.530104 4.637497 4.293209 5.492579 5.581307 38 H 4.023048 2.901100 4.936309 5.078002 4.221684 39 H 3.352811 1.084089 6.617858 3.867765 2.148219 40 H 2.152991 3.867117 8.657955 1.083438 3.411888 41 H 3.843448 2.165784 8.927984 3.401658 1.084156 42 H 3.699282 4.790501 7.109245 4.386676 5.355548 43 H 7.582534 8.339964 2.220426 8.924880 9.593250 44 H 5.794341 4.888811 7.956037 6.362407 5.528031 45 H 9.254823 9.552109 2.745107 10.623686 10.892614 46 H 7.371397 6.637311 2.671093 8.625697 7.994835 47 H 11.260840 11.187160 4.655543 12.627787 12.564453 48 H 9.793148 8.846779 4.630078 11.020859 10.172426 21 22 23 24 25 21 C 0.000000 22 C 6.881900 0.000000 23 C 5.063891 8.855662 0.000000 24 C 7.827639 2.538462 9.809944 0.000000 25 C 2.090980 7.665342 5.625324 7.948199 0.000000 26 C 8.869115 3.026383 11.110366 1.403718 9.062831 27 C 7.996415 3.776911 9.773105 1.403218 7.763420 28 C 9.908406 4.409871 12.216122 2.425840 9.888799 29 C 9.132499 4.958869 11.008131 2.426748 8.707975 30 C 10.032705 5.218560 12.175427 2.803578 9.731598 31 C 11.259309 6.623475 13.446246 4.232192 10.808440 32 H 4.945082 4.212172 4.845082 5.688501 6.036414 33 H 3.200937 3.826924 6.131359 4.664299 3.871313 34 H 2.646437 4.615844 5.108652 6.064903 4.137499 35 H 6.403973 4.873251 5.722709 4.902769 6.523939 36 H 6.147269 5.781244 4.315732 6.398489 6.582072 37 H 7.005556 4.632308 5.935089 5.352393 7.591973 38 H 3.674882 5.668562 5.125131 5.630424 3.138575 39 H 4.680244 7.284706 3.372951 7.430675 4.273584 40 H 5.044417 8.517367 2.162736 9.989486 6.329262 41 H 5.767364 9.439575 2.145524 9.846990 5.532943 42 H 1.081130 6.952304 5.157147 8.219158 3.150568 43 H 7.618041 1.080610 9.826929 2.948442 8.470709 44 H 3.136696 8.482475 6.216961 8.509212 1.081487 45 H 9.018201 2.729618 11.352672 2.165551 9.438635 46 H 7.395938 4.042904 8.870595 2.147511 7.057281 47 H 10.758798 5.069037 13.205091 3.408739 10.799407 48 H 9.461311 5.900692 11.162484 3.409931 8.811529 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718288 3.718387 2.452951 2.452757 1.428615 32 H 6.808407 6.143530 8.076902 7.522886 8.394712 33 H 5.737268 4.985784 6.842649 6.223892 7.057571 34 H 7.087444 6.532044 8.309367 7.839648 8.647205 35 H 6.243216 4.689223 7.183886 5.876867 7.031745 36 H 7.694181 6.366637 8.754330 7.608156 8.721861 37 H 6.515657 5.540810 7.612571 6.792979 7.738436 38 H 6.950282 5.295656 7.808268 6.372840 7.561284 39 H 8.816572 7.037914 9.704885 8.114781 9.397436 40 H 11.155677 10.252752 12.394145 11.584682 12.596353 41 H 11.226090 9.504221 12.161888 10.585103 11.875143 42 H 9.192552 8.548054 10.312001 9.739979 10.566430 43 H 2.918968 4.322941 4.254899 5.323131 5.299484 44 H 9.622501 8.174615 10.336476 8.997684 10.053754 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146757 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410811 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795049 0.000000 33 H 8.375677 3.252950 0.000000 34 H 10.009023 2.605506 1.778923 0.000000 35 H 8.273425 3.059628 4.266726 4.747886 0.000000 36 H 10.001502 2.495854 4.718876 4.526868 1.776025 37 H 9.047384 2.476033 4.855841 4.878029 1.774296 38 H 8.729649 4.034592 2.598111 3.460082 3.490690 39 H 10.546890 4.319934 4.529532 4.581899 3.540346 40 H 13.954420 4.494531 6.149400 4.651204 6.434424 41 H 13.020468 5.807076 6.601176 6.116753 5.550727 42 H 11.839152 4.907534 3.584444 2.546366 6.838152 43 H 6.633720 5.144527 4.666033 5.396521 5.930010 44 H 11.033630 6.968103 4.765884 5.189772 7.119265 45 H 4.581220 6.840296 5.920858 7.093347 6.713343 46 H 4.596591 5.578235 4.518599 6.038840 3.823241 47 H 2.676191 8.953786 7.720515 9.141068 8.206138 48 H 2.676153 8.052306 6.726757 8.371877 6.088228 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994822 4.822071 0.000000 39 H 3.174321 4.711907 2.413979 0.000000 40 H 4.929019 6.135514 6.056558 4.951112 0.000000 41 H 4.523033 6.289798 4.769814 2.498564 4.300578 42 H 6.410174 7.181037 4.505614 5.348149 4.682236 43 H 6.816215 5.593063 6.662743 8.345191 9.357198 44 H 7.267667 8.338417 3.663392 4.659135 7.148442 45 H 8.008010 6.736628 7.464717 9.317909 11.190503 46 H 5.532198 4.920482 4.403449 6.025994 9.500985 47 H 9.741806 8.530506 8.831831 10.759897 13.294363 48 H 7.851277 7.199888 6.471407 8.093533 11.928987 41 42 43 44 45 41 H 0.000000 42 H 6.227504 0.000000 43 H 10.484697 7.616175 0.000000 44 H 5.801645 4.167719 9.289847 0.000000 45 H 11.662295 9.219326 2.255146 10.080808 0.000000 46 H 8.488825 8.010749 4.795835 7.443757 4.298394 47 H 13.211252 11.115105 4.702437 11.253880 2.452105 48 H 10.531203 10.157299 6.345185 8.983342 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743419 0.0623743 0.0594907 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8702041966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 709. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1485 494. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3121. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1643 1448. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001582 -0.000000893 2 9 -0.000000220 -0.000000445 -0.000000312 3 9 -0.000000362 0.000002003 -0.000000072 4 8 -0.000000216 0.000001153 0.000000395 5 7 0.000000505 -0.000000161 0.000001108 6 7 -0.000000246 -0.000000434 -0.000000604 7 7 0.000000637 0.000000358 0.000001417 8 7 0.000000416 -0.000000200 0.000002334 9 7 0.000000089 -0.000000560 0.000000081 10 6 0.000000112 -0.000000431 0.000000075 11 6 -0.000000481 0.000000319 -0.000001043 12 6 0.000000104 -0.000000025 0.000000778 13 6 -0.000000115 0.000000965 -0.000000061 14 6 -0.000000508 0.000000642 -0.000001513 15 6 0.000000115 -0.000000539 -0.000000866 16 6 -0.000000190 0.000000357 -0.000000252 17 6 -0.000000286 0.000001645 0.000000215 18 6 0.000000142 -0.000001009 -0.000000640 19 6 -0.000000239 0.000000788 -0.000000170 20 6 -0.000000300 0.000001968 0.000000226 21 6 0.000000511 -0.000000186 0.000001982 22 6 0.000000090 -0.000001803 -0.000001095 23 6 -0.000000289 0.000001550 -0.000000050 24 6 0.000000014 -0.000000955 -0.000000486 25 6 0.000000660 0.000000481 0.000002687 26 6 0.000000065 -0.000001563 -0.000000663 27 6 -0.000000048 -0.000000284 -0.000000211 28 6 0.000000104 -0.000001573 -0.000000400 29 6 -0.000000136 -0.000000048 -0.000000208 30 6 0.000000029 -0.000000775 -0.000000227 31 6 0.000000298 -0.000000511 -0.000000199 32 1 -0.000000177 -0.000000375 -0.000001089 33 1 0.000000281 -0.000000641 0.000000613 34 1 0.000000353 -0.000000825 0.000000325 35 1 -0.000000413 0.000000990 -0.000001122 36 1 -0.000000564 0.000001169 -0.000001166 37 1 -0.000000557 0.000000486 -0.000001827 38 1 0.000000131 0.000000690 0.000000984 39 1 -0.000000262 0.000001835 0.000000329 40 1 -0.000000215 0.000000465 -0.000000441 41 1 -0.000000421 0.000002604 0.000000330 42 1 0.000000592 -0.000000751 0.000001566 43 1 0.000000180 -0.000002316 -0.000001033 44 1 0.000000607 0.000000927 0.000002832 45 1 0.000000217 -0.000002194 -0.000000921 46 1 -0.000000110 0.000000302 -0.000000197 47 1 0.000000229 -0.000002000 -0.000000592 48 1 -0.000000039 0.000000489 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002832 RMS 0.000000905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000870 RMS 0.000000116 Search for a local minimum. Step number 24 out of a maximum of 288 All quantities 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 24 DE= 1.46D-11 DEPred=-3.50D-11 R=-4.16D-01 Trust test=-4.16D-01 RLast= 2.13D-04 DXMaxT set to 6.31D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 ITU= 0 1 0 0 Eigenvalues --- 0.00102 0.00214 0.00305 0.00336 0.00507 Eigenvalues --- 0.00642 0.00936 0.01298 0.01493 0.01525 Eigenvalues --- 0.01772 0.01824 0.01946 0.02034 0.02052 Eigenvalues --- 0.02116 0.02123 0.02160 0.02164 0.02167 Eigenvalues --- 0.02184 0.02189 0.02201 0.02207 0.02229 Eigenvalues --- 0.02237 0.02263 0.02270 0.02278 0.02457 Eigenvalues --- 0.02500 0.02755 0.02928 0.04128 0.04618 Eigenvalues --- 0.04845 0.04913 0.05360 0.05496 0.05584 Eigenvalues --- 0.05606 0.05760 0.06314 0.06581 0.07265 Eigenvalues --- 0.07641 0.08528 0.08647 0.09549 0.12447 Eigenvalues --- 0.15219 0.15592 0.15932 0.15990 0.15995 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16010 0.16028 0.16055 0.16809 0.17538 Eigenvalues --- 0.18226 0.19425 0.20482 0.22075 0.22343 Eigenvalues --- 0.22966 0.23200 0.23308 0.23517 0.23796 Eigenvalues --- 0.24006 0.24153 0.24643 0.24910 0.24971 Eigenvalues --- 0.25039 0.25058 0.25381 0.25749 0.25826 Eigenvalues --- 0.26097 0.27538 0.28576 0.29512 0.30299 Eigenvalues --- 0.31166 0.32384 0.33738 0.34449 0.34463 Eigenvalues --- 0.34624 0.34681 0.34813 0.35000 0.35406 Eigenvalues --- 0.35417 0.35429 0.35431 0.35501 0.35528 Eigenvalues --- 0.35584 0.35748 0.35815 0.35859 0.35954 Eigenvalues --- 0.36080 0.41204 0.41429 0.42092 0.42233 Eigenvalues --- 0.43171 0.43965 0.45098 0.45189 0.46418 Eigenvalues --- 0.46732 0.46974 0.47158 0.47352 0.47678 Eigenvalues --- 0.47924 0.48132 0.48716 0.49431 0.51687 Eigenvalues --- 0.53459 0.54577 0.55156 0.56983 0.58432 Eigenvalues --- 0.61377 0.63339 1.25595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.66376209D-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: 0.46135 0.53865 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 -0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95216 -0.00000 -0.00000 -0.00000 -0.00000 2.95216 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 -0.00000 0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 -0.00000 0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 -0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 -0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 -0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 -0.00000 0.00000 2.69969 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 -0.00000 0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 0.00000 2.27437 A6 1.95691 0.00000 -0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 -0.00000 -0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 -0.00000 -0.00000 0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 -0.00000 0.00000 0.00000 1.87413 A10 1.90444 -0.00000 -0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 0.00000 -0.00000 0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90832 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 -0.00000 -0.00000 0.00000 0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 -0.00000 0.00000 -0.00000 1.92022 A19 1.89922 0.00000 -0.00000 -0.00000 -0.00000 1.89922 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 -0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 -0.00000 0.00000 0.00000 1.89205 A23 1.87689 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 -0.00000 -0.00000 -0.00000 1.89632 A25 1.94562 0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 -0.00000 0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 -0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 -0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 -0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 -0.00000 0.00000 0.00000 1.89639 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89052 A36 1.98159 0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 -0.00000 -0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 -0.00000 -0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 0.00000 -0.00000 0.00000 -0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 -0.00000 0.00000 -0.00000 0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 0.00000 2.07766 A47 2.20547 0.00000 -0.00000 0.00000 -0.00000 2.20547 A48 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 -0.00000 0.00000 0.00000 2.11041 A50 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 -0.00000 0.00000 -0.00000 1.92709 A55 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.805524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595297 2.560099 2 9 0 -3.572672 -1.272270 1.666707 3 9 0 -6.950202 -1.307320 -1.571087 4 8 0 -0.926174 0.488297 -1.189481 5 7 0 -2.337250 2.045229 0.855978 6 7 0 1.552298 -0.731093 0.280555 7 7 0 -2.056181 2.825222 -0.211326 8 7 0 -3.813796 3.660733 0.926668 9 7 0 8.536339 1.812194 -1.368973 10 6 0 -1.598769 -0.113587 -0.111395 11 6 0 -0.842049 -1.436829 0.230533 12 6 0 -1.565818 0.843139 1.104106 13 6 0 -3.049142 -0.441382 -0.492667 14 6 0 -0.675951 -2.318590 -1.010144 15 6 0 0.497082 -1.198518 0.876668 16 6 0 -3.964460 -0.998951 0.401755 17 6 0 -3.519973 -0.193040 -1.784362 18 6 0 2.634597 -0.650792 1.128934 19 6 0 -5.275868 -1.299037 0.071112 20 6 0 -4.827793 -0.476982 -2.166576 21 6 0 -3.386788 2.555502 1.518549 22 6 0 2.388950 -1.078343 2.411134 23 6 0 -5.685237 -1.026160 -1.225836 24 6 0 3.909277 -0.131162 0.612457 25 6 0 -2.971900 3.777374 -0.126776 26 6 0 5.071601 -0.109649 1.399199 27 6 0 3.974882 0.359387 -0.700584 28 6 0 6.261742 0.388742 0.895844 29 6 0 5.160121 0.859847 -1.215765 30 6 0 6.313201 0.878166 -0.418296 31 6 0 7.538597 1.392802 -0.942219 32 1 0 -1.464039 -1.965964 0.958898 33 1 0 -0.528811 1.131596 1.293872 34 1 0 -1.974414 0.369028 1.996217 35 1 0 -0.042107 -1.822153 -1.746421 36 1 0 -1.646866 -2.529388 -1.465644 37 1 0 -0.212383 -3.269211 -0.733921 38 1 0 -1.187103 1.430094 -1.201662 39 1 0 -2.826929 0.228625 -2.503485 40 1 0 -5.949625 -1.729879 0.802046 41 1 0 -5.179898 -0.279682 -3.172802 42 1 0 -3.793341 2.101895 2.411744 43 1 0 3.058312 -1.114279 3.258708 44 1 0 -3.024264 4.579925 -0.849815 45 1 0 5.054320 -0.489603 2.415235 46 1 0 3.078626 0.343116 -1.310271 47 1 0 7.153821 0.399583 1.512870 48 1 0 5.198825 1.237908 -2.231896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439098 0.000000 3 F 8.755118 4.678916 0.000000 4 O 4.610422 4.273331 6.297521 0.000000 5 N 5.076674 3.631714 6.197544 2.932418 0.000000 6 N 2.562273 5.336629 8.720844 3.129016 4.813280 7 N 5.930671 4.755649 6.548152 2.773972 1.351491 8 N 7.158655 4.994028 6.384151 4.783387 2.189757 9 N 9.352238 12.859138 15.798898 9.556363 11.101336 10 C 3.861742 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673145 2.969670 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420092 2.916996 14 C 3.916892 4.080602 6.379933 2.823719 5.028443 15 C 1.749970 4.146383 7.839986 3.023240 4.307640 16 C 5.231487 1.352148 3.591915 3.738331 3.481546 17 C 6.260153 3.616268 3.612973 2.746980 3.657879 18 C 2.537916 6.261440 9.979455 4.399053 5.662358 19 C 6.538943 2.333991 2.345268 4.868624 4.520575 20 C 7.406454 4.111189 2.355565 4.136316 4.658346 21 C 5.961504 3.835146 6.096324 4.202545 1.341979 22 C 1.712089 6.011049 10.155307 5.138953 5.874707 23 C 7.499633 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641540 11.139098 5.197336 6.619296 25 C 7.073806 5.392255 6.615666 4.016512 2.090195 26 C 4.702538 8.726208 12.441092 6.559887 7.734964 27 C 4.976474 8.076629 11.085718 4.927067 6.716246 28 C 6.077493 10.003444 13.546876 7.484961 8.757181 29 C 6.294000 9.440139 12.307834 6.097682 7.868152 30 C 6.766619 10.329671 13.491595 7.290767 8.821344 31 C 8.191202 11.720469 14.751659 8.516550 10.059400 32 H 2.768309 2.329922 6.077221 3.305788 4.106429 33 H 3.272546 3.896494 7.442484 2.595915 2.072904 34 H 3.416600 2.314490 6.347777 3.355846 2.059477 35 H 4.387108 4.941326 6.929471 2.535732 5.195845 36 H 4.784286 3.885962 5.443339 3.114817 5.176261 37 H 3.821657 4.587192 7.067395 3.851741 5.940212 38 H 5.206631 4.606653 6.390871 0.977350 2.436209 39 H 6.469803 4.494366 4.497763 2.325276 3.850432 40 H 6.940895 2.570399 2.609880 5.841365 5.225285 41 H 8.361934 5.195118 2.599136 4.755788 5.451323 42 H 5.869991 3.462479 6.119760 4.877824 2.131624 43 H 2.446470 6.821244 11.114609 6.183103 6.698335 44 H 8.006789 6.393889 7.112866 4.610723 3.131517 45 H 4.433281 8.694702 12.675487 7.050998 7.968185 46 H 4.908833 7.464023 10.167072 4.009251 6.076310 47 H 6.775795 10.857091 14.537805 8.520381 9.655056 48 H 7.117699 9.921655 12.430354 6.258127 8.184079 6 7 8 9 10 6 N 0.000000 7 N 5.090231 0.000000 8 N 6.964234 2.254399 0.000000 9 N 7.613546 10.703638 12.696964 0.000000 10 C 3.234836 2.975872 4.497712 10.392813 0.000000 11 C 2.496690 4.453587 5.941467 10.053295 1.562213 12 C 3.588745 2.428882 3.608840 10.445514 1.547208 13 C 4.674939 3.425759 4.407557 11.835113 1.535057 14 C 3.025085 5.385346 7.024928 10.102397 2.553700 15 C 1.298968 4.888085 6.496037 8.873384 2.558503 16 C 5.524586 4.317603 4.691577 12.934759 2.577534 17 C 5.502846 3.705002 4.720973 12.228990 2.548756 18 C 1.377523 5.990190 7.759635 6.865595 4.443917 19 C 6.854945 5.239816 5.241083 14.231327 3.867771 20 C 6.838025 4.733855 5.264697 13.582214 3.844791 21 C 6.060438 2.199029 1.324460 12.290291 3.602467 22 C 2.315154 6.471036 7.945850 7.773983 4.816203 23 C 7.398526 5.388174 5.486577 14.502757 4.332895 24 C 2.454675 6.708616 8.609475 5.395591 5.555434 25 C 6.400044 1.323738 1.353564 11.740723 4.126173 26 C 3.744737 7.874805 9.663816 4.833288 6.839280 27 C 2.832083 6.534022 8.614542 4.833662 5.624628 28 C 4.879701 8.737855 10.593552 3.511325 7.940687 29 C 4.217398 7.546298 9.641896 3.511309 6.917355 30 C 5.073885 8.595372 10.588091 2.592014 7.979790 31 C 6.468530 9.728608 11.726597 1.163399 9.297900 32 H 3.329166 4.967447 6.097714 10.940797 2.143591 33 H 2.971100 2.732554 4.162031 9.472640 2.161034 34 H 4.073261 3.303456 3.919513 11.130281 2.194551 35 H 2.800209 5.292553 7.171686 9.324199 2.831202 36 H 4.064200 5.514772 6.981142 11.070517 2.769909 37 H 3.253507 6.388648 7.984476 10.137264 3.502509 38 H 3.791044 1.918970 4.050315 9.732385 1.934194 39 H 5.277269 3.548290 4.951689 11.529037 2.710642 40 H 7.586065 6.077399 5.799655 15.069930 4.730404 41 H 7.579703 5.307389 5.847971 13.991601 4.714263 42 H 6.414331 3.228223 2.153102 12.899565 4.011326 43 H 3.359212 7.329314 8.687060 7.745222 5.835013 44 H 7.101378 2.103291 2.150387 11.898631 4.960479 45 H 4.108447 8.273217 9.903767 5.634089 7.126630 46 H 2.452413 5.808165 7.969690 5.652280 4.850145 47 H 5.845861 9.678881 11.457197 3.494545 8.916806 48 H 4.846290 7.696582 9.852610 3.494774 7.247782 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069809 0.000000 15 C 1.505840 2.911297 3.876086 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814341 4.491183 17 C 3.574646 3.638081 1.397080 3.633984 4.922276 18 C 3.675874 4.458244 5.914249 4.279829 2.220949 19 C 4.438823 4.406865 2.451882 4.834029 5.829749 20 C 4.749062 4.804223 2.442711 4.686859 6.175455 21 C 4.906464 2.533748 3.624957 6.123700 5.439589 22 C 3.914446 4.587004 6.197631 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177823 6.532327 24 C 4.942240 5.582799 7.052456 5.333103 3.584987 25 C 5.643745 3.478775 4.235298 6.573622 6.148190 26 C 6.172394 6.711946 8.344800 6.612012 4.731268 27 C 5.224576 5.847246 7.072579 5.375652 4.124305 28 C 7.364727 7.843504 9.450378 7.687264 5.979220 29 C 6.587301 7.114797 8.343145 6.648644 5.509907 30 C 7.548363 8.024829 9.455169 7.708293 6.310055 31 C 8.922858 9.347724 10.754839 9.014314 7.720507 32 H 1.094245 2.814695 2.635137 2.150012 2.107542 33 H 2.797431 1.092979 3.466707 4.151376 2.579912 34 H 2.767853 1.089768 2.829549 4.236449 3.133509 35 H 2.167193 4.189389 3.538458 1.091014 2.749590 36 H 2.172195 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409254 2.733549 3.788217 3.750405 39 H 3.766742 3.870755 2.131121 3.653092 4.950882 40 H 5.147800 5.092095 3.427727 5.607339 6.468999 41 H 5.633703 5.710887 3.427738 5.396274 7.033531 42 H 5.098076 2.873368 3.931627 6.400635 5.626448 43 H 4.948403 5.464098 7.199069 5.798118 3.498729 44 H 6.490805 4.461887 5.034053 7.289018 6.983626 45 H 6.359035 6.879062 8.609549 6.922024 4.861910 46 H 4.573180 5.258336 6.231649 4.612115 3.718025 47 H 8.303659 8.740477 10.432156 8.663683 6.875381 48 H 7.050527 7.552823 8.594992 6.975267 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648125 6.824630 0.000000 19 C 1.385340 2.783735 8.007163 0.000000 20 C 2.759370 1.391799 8.159526 2.425654 0.000000 21 C 3.770288 4.299005 6.832950 4.530030 4.985239 22 C 6.664062 7.300775 1.373746 8.017096 8.567289 23 C 2.368727 2.386296 8.654796 1.387127 1.386289 24 C 7.924215 7.806557 1.470228 9.274905 9.174912 25 C 4.906914 4.337299 7.253846 5.578295 5.069977 26 C 9.134339 9.162814 2.510949 10.499932 10.528423 27 C 8.129784 7.592931 2.482733 9.429860 8.963020 28 C 10.331749 10.158934 3.780363 11.689535 11.537144 29 C 9.451427 8.762186 3.762700 10.734369 10.121738 30 C 10.479808 9.985236 4.273612 11.801960 11.358462 31 C 11.825695 11.203396 5.702207 13.133292 12.566732 32 H 2.738179 3.859482 4.307832 3.970263 4.827059 33 H 4.139902 4.491908 3.634730 5.471533 5.748345 34 H 2.893780 4.122797 4.799499 4.169900 5.117260 35 H 4.547216 3.840703 4.099330 5.565009 4.988868 36 H 3.346738 3.011417 5.347138 4.128564 3.849932 37 H 4.530113 4.637500 4.293210 5.492590 5.581313 38 H 4.023049 2.901101 4.936310 5.078003 4.221685 39 H 3.352811 1.084089 6.617864 3.867765 2.148219 40 H 2.152991 3.867117 8.657954 1.083438 3.411888 41 H 3.843448 2.165784 8.927989 3.401657 1.084156 42 H 3.699268 4.790487 7.109239 4.386659 5.355531 43 H 7.582532 8.339968 2.220425 8.924878 9.593253 44 H 5.794329 4.888793 7.956039 6.362391 5.528009 45 H 9.254833 9.552124 2.745107 10.623694 10.892627 46 H 7.371379 6.637299 2.671093 8.625685 7.994828 47 H 11.260846 11.187173 4.655543 12.627793 12.564465 48 H 9.793132 8.846770 4.630079 11.020849 10.172422 21 22 23 24 25 21 C 0.000000 22 C 6.881910 0.000000 23 C 5.063874 8.855662 0.000000 24 C 7.827626 2.538461 9.809946 0.000000 25 C 2.090980 7.665357 5.625306 7.948190 0.000000 26 C 8.869139 3.026384 11.110372 1.403718 9.062862 27 C 7.996353 3.776909 9.773102 1.403218 7.763355 28 C 9.908418 4.409871 12.216128 2.425840 9.888819 29 C 9.132435 4.958867 11.008129 2.426748 8.707906 30 C 10.032677 5.218559 12.175430 2.803578 9.731572 31 C 11.259276 6.623474 13.446249 4.232192 10.808408 32 H 4.945081 4.212171 4.845081 5.688501 6.036412 33 H 3.200940 3.826935 6.131359 4.664280 3.871314 34 H 2.646438 4.615840 5.108657 6.064882 4.137499 35 H 6.403966 4.873249 5.722720 4.902774 6.523929 36 H 6.147263 5.781240 4.315744 6.398493 6.582062 37 H 7.005552 4.632300 5.935098 5.352398 7.591965 38 H 3.674875 5.668572 5.125132 5.630421 3.138568 39 H 4.680231 7.284713 3.372951 7.430681 4.273568 40 H 5.044403 8.517364 2.162736 9.989484 6.329249 41 H 5.767347 9.439579 2.145524 9.846996 5.532922 42 H 1.081130 6.952312 5.157129 8.219143 3.150568 43 H 7.618054 1.080610 9.826929 2.948441 8.470728 44 H 3.136696 8.482492 6.216940 8.509206 1.081487 45 H 9.018260 2.729621 11.352681 2.165551 9.438704 46 H 7.395840 4.042902 8.870588 2.147512 7.057171 47 H 10.758832 5.069038 13.205100 3.408739 10.799452 48 H 9.461217 5.900690 11.162480 3.409931 8.811423 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522889 8.394713 33 H 5.737281 4.985721 6.842651 6.223831 7.057540 34 H 7.087446 6.531994 8.309361 7.839599 8.647176 35 H 6.243205 4.689253 7.183881 5.876895 7.031756 36 H 7.694171 6.366662 8.754324 7.608181 8.721871 37 H 6.515637 5.540851 7.612559 6.793018 7.738450 38 H 6.950299 5.295619 7.808280 6.372803 7.561272 39 H 8.816585 7.037911 9.704897 8.114779 9.397441 40 H 11.155679 10.252745 12.394146 11.584675 12.596351 41 H 11.226101 9.504223 12.161899 10.585107 11.875152 42 H 9.192572 8.547995 10.312010 9.739917 10.566401 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622537 8.174550 10.336501 8.997614 10.053730 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375644 3.252959 0.000000 34 H 10.008991 2.605514 1.778923 0.000000 35 H 8.273437 3.059628 4.266720 4.747886 0.000000 36 H 10.001514 2.495852 4.718875 4.526874 1.776025 37 H 9.047400 2.476032 4.855840 4.878031 1.774296 38 H 8.729636 4.034592 2.598103 3.460079 3.490686 39 H 10.546895 4.319930 4.529529 4.581901 3.540349 40 H 13.954417 4.494532 6.149403 4.651211 6.434436 41 H 13.020477 5.807073 6.601173 6.116756 5.550736 42 H 11.839118 4.907534 3.584449 2.546368 6.838147 43 H 6.633717 5.144526 4.666045 5.396518 5.930008 44 H 11.033600 6.968100 4.765884 5.189772 7.119253 45 H 4.581220 6.840290 5.920903 7.093372 6.713319 46 H 4.596591 5.578242 4.518502 6.038770 3.823296 47 H 2.676191 8.953783 7.720534 9.141074 8.206125 48 H 2.676153 8.052311 6.726674 8.371812 6.088270 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994818 4.822067 0.000000 39 H 3.174319 4.711907 2.413981 0.000000 40 H 4.929034 6.135527 6.056559 4.951112 0.000000 41 H 4.523039 6.289803 4.769815 2.498564 4.300578 42 H 6.410170 7.181034 4.505608 5.348137 4.682219 43 H 6.816211 5.593055 6.662753 8.345198 9.357194 44 H 7.267654 8.338408 3.663385 4.659117 7.148427 45 H 8.007986 6.736584 7.464753 9.317927 11.190508 46 H 5.532241 4.920552 4.403380 6.025981 9.500974 47 H 9.741792 8.530480 8.831854 10.759913 13.294367 48 H 7.851314 7.199946 6.471351 8.093524 11.928977 41 42 43 44 45 41 H 0.000000 42 H 6.227487 0.000000 43 H 10.484701 7.616185 0.000000 44 H 5.801621 4.167719 9.289868 0.000000 45 H 11.662308 9.219381 2.255153 10.080883 0.000000 46 H 8.488822 8.010658 4.795830 7.443644 4.298394 47 H 13.211266 11.115134 4.702439 11.253931 2.452105 48 H 10.531204 10.157210 6.345180 8.983230 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8708867755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 0.000001 0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 2612 2126. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001562 -0.000001072 2 9 0.000000012 -0.000000389 -0.000000356 3 9 -0.000000323 0.000001993 -0.000000056 4 8 0.000000005 0.000000910 0.000000267 5 7 0.000000484 -0.000000035 0.000001207 6 7 -0.000000256 -0.000000469 -0.000000663 7 7 0.000000320 0.000000540 0.000001641 8 7 0.000000587 0.000000053 0.000002505 9 7 0.000000157 -0.000000545 0.000000044 10 6 0.000000089 0.000000067 0.000000067 11 6 -0.000000310 0.000000187 -0.000000831 12 6 0.000000199 -0.000000368 0.000000714 13 6 -0.000000072 0.000000805 0.000000055 14 6 -0.000000465 0.000000645 -0.000001401 15 6 -0.000000006 -0.000000560 -0.000000803 16 6 -0.000000242 0.000000346 -0.000000218 17 6 -0.000000311 0.000001581 0.000000125 18 6 0.000000046 -0.000001039 -0.000000659 19 6 -0.000000249 0.000000796 -0.000000313 20 6 -0.000000355 0.000001957 0.000000223 21 6 0.000000391 -0.000000348 0.000001881 22 6 0.000000064 -0.000001762 -0.000000920 23 6 -0.000000294 0.000001572 -0.000000009 24 6 0.000000025 -0.000000943 -0.000000562 25 6 0.000000754 0.000000370 0.000002405 26 6 0.000000159 -0.000001568 -0.000000634 27 6 -0.000000005 -0.000000210 -0.000000338 28 6 0.000000156 -0.000001406 -0.000000661 29 6 0.000000111 -0.000000110 -0.000000057 30 6 0.000000172 -0.000000711 -0.000000282 31 6 -0.000000156 -0.000000712 0.000000018 32 1 -0.000000223 -0.000000357 -0.000001021 33 1 0.000000297 -0.000000695 0.000000629 34 1 0.000000234 -0.000000839 0.000000365 35 1 -0.000000484 0.000000991 -0.000001081 36 1 -0.000000590 0.000001112 -0.000001299 37 1 -0.000000604 0.000000456 -0.000001887 38 1 0.000000031 0.000000874 0.000000851 39 1 -0.000000247 0.000001870 0.000000359 40 1 -0.000000179 0.000000470 -0.000000426 41 1 -0.000000393 0.000002614 0.000000334 42 1 0.000000574 -0.000000781 0.000001555 43 1 0.000000184 -0.000002329 -0.000001021 44 1 0.000000595 0.000000967 0.000002863 45 1 0.000000163 -0.000002161 -0.000000862 46 1 -0.000000115 0.000000257 -0.000000199 47 1 0.000000176 -0.000001976 -0.000000585 48 1 -0.000000080 0.000000438 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002863 RMS 0.000000897 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 0.000000040 Search for a local minimum. Step number 25 out of a maximum of 288 All quantities 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 25 DE= -5.41D-11 DEPred=-3.81D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.15D-04 DXMaxT set to 6.31D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 ITU= 1 0 1 0 0 Eigenvalues --- 0.00102 0.00216 0.00311 0.00335 0.00500 Eigenvalues --- 0.00645 0.00937 0.01302 0.01495 0.01524 Eigenvalues --- 0.01772 0.01824 0.01945 0.02034 0.02051 Eigenvalues --- 0.02116 0.02123 0.02159 0.02165 0.02167 Eigenvalues --- 0.02184 0.02188 0.02201 0.02207 0.02229 Eigenvalues --- 0.02237 0.02263 0.02270 0.02278 0.02459 Eigenvalues --- 0.02500 0.02758 0.02927 0.04143 0.04582 Eigenvalues --- 0.04839 0.04916 0.05361 0.05486 0.05570 Eigenvalues --- 0.05608 0.05759 0.06364 0.06597 0.07266 Eigenvalues --- 0.07654 0.08540 0.08633 0.09564 0.12424 Eigenvalues --- 0.15233 0.15567 0.15909 0.15991 0.15995 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16011 0.16025 0.16058 0.16762 0.17559 Eigenvalues --- 0.18201 0.19443 0.20610 0.22073 0.22347 Eigenvalues --- 0.22965 0.23200 0.23360 0.23519 0.23745 Eigenvalues --- 0.23997 0.24151 0.24641 0.24900 0.24967 Eigenvalues --- 0.25035 0.25057 0.25381 0.25776 0.25869 Eigenvalues --- 0.25981 0.27536 0.28586 0.29480 0.30353 Eigenvalues --- 0.31064 0.32387 0.33735 0.34449 0.34463 Eigenvalues --- 0.34628 0.34664 0.34808 0.34977 0.35408 Eigenvalues --- 0.35420 0.35427 0.35432 0.35501 0.35527 Eigenvalues --- 0.35584 0.35749 0.35815 0.35858 0.35950 Eigenvalues --- 0.36087 0.41218 0.41438 0.42065 0.42225 Eigenvalues --- 0.43170 0.43975 0.45099 0.45185 0.46416 Eigenvalues --- 0.46705 0.47003 0.47160 0.47344 0.47686 Eigenvalues --- 0.47927 0.48132 0.48714 0.49484 0.51678 Eigenvalues --- 0.53499 0.54572 0.55177 0.56981 0.58433 Eigenvalues --- 0.61403 0.63362 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.95029154D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66219 0.33781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 0.00000 -0.00000 3.30696 R2 3.23538 0.00000 -0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 -0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 -0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 -0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 -0.00000 0.00000 2.73958 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 -0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95216 -0.00000 0.00000 -0.00000 -0.00000 2.95216 R17 2.92380 0.00000 -0.00000 0.00000 -0.00000 2.92380 R18 2.90084 0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 -0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 0.00000 2.05936 R24 2.63797 0.00000 -0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 -0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 -0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 -0.00000 0.00000 -0.00000 2.61725 R44 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 -0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 -0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 -0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 -0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 -0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 0.00000 -0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 -0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 -0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 -0.00000 -0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 -0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 0.00000 1.92548 A15 1.94227 0.00000 -0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 -0.00000 0.00000 -0.00000 1.97211 A17 1.85453 -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 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.406910D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595293 2.560097 2 9 0 -3.572672 -1.272273 1.666705 3 9 0 -6.950201 -1.307317 -1.571091 4 8 0 -0.926175 0.488303 -1.189479 5 7 0 -2.337254 2.045227 0.855984 6 7 0 1.552300 -0.731093 0.280552 7 7 0 -2.056191 2.825221 -0.211321 8 7 0 -3.813802 3.660729 0.926681 9 7 0 8.536345 1.812182 -1.368975 10 6 0 -1.598770 -0.113585 -0.111395 11 6 0 -0.842048 -1.436828 0.230529 12 6 0 -1.565819 0.843138 1.104108 13 6 0 -3.049142 -0.441380 -0.492668 14 6 0 -0.675948 -2.318584 -1.010150 15 6 0 0.497083 -1.198517 0.876666 16 6 0 -3.964460 -0.998952 0.401753 17 6 0 -3.519973 -0.193035 -1.784362 18 6 0 2.634598 -0.650790 1.128933 19 6 0 -5.275868 -1.299037 0.071109 20 6 0 -4.827793 -0.476977 -2.166577 21 6 0 -3.386789 2.555498 1.518560 22 6 0 2.388949 -1.078340 2.411133 23 6 0 -5.685237 -1.026157 -1.225838 24 6 0 3.909279 -0.131162 0.612456 25 6 0 -2.971912 3.777371 -0.126767 26 6 0 5.071597 -0.109629 1.399207 27 6 0 3.974891 0.359364 -0.700593 28 6 0 6.261739 0.388760 0.895851 29 6 0 5.160130 0.859821 -1.215775 30 6 0 6.313205 0.878160 -0.418298 31 6 0 7.538602 1.392793 -0.942221 32 1 0 -1.464037 -1.965966 0.958893 33 1 0 -0.528812 1.131597 1.293873 34 1 0 -1.974412 0.369025 1.996219 35 1 0 -0.042105 -1.822145 -1.746426 36 1 0 -1.646863 -2.529382 -1.465651 37 1 0 -0.212380 -3.269206 -0.733930 38 1 0 -1.187107 1.430099 -1.201659 39 1 0 -2.826929 0.228632 -2.503485 40 1 0 -5.949625 -1.729881 0.802042 41 1 0 -5.179897 -0.279675 -3.172802 42 1 0 -3.793338 2.101890 2.411757 43 1 0 3.058310 -1.114276 3.258708 44 1 0 -3.024281 4.579922 -0.849806 45 1 0 5.054310 -0.489563 2.415250 46 1 0 3.078639 0.343077 -1.310286 47 1 0 7.153814 0.399617 1.512883 48 1 0 5.198839 1.237864 -2.231912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439097 0.000000 3 F 8.755117 4.678916 0.000000 4 O 4.610420 4.273331 6.297521 0.000000 5 N 5.076669 3.631712 6.197542 2.932418 0.000000 6 N 2.562273 5.336631 8.720845 3.129018 4.813284 7 N 5.930668 4.755644 6.548143 2.773971 1.351491 8 N 7.158648 4.994024 6.384148 4.783389 2.189757 9 N 9.352238 12.859141 15.798900 9.556368 11.101347 10 C 3.861739 2.898359 5.673934 1.406030 2.478235 11 C 2.833733 3.089659 6.369627 2.393664 3.840773 12 C 3.673140 2.969670 6.385352 2.407404 1.449722 13 C 5.018740 2.372205 4.138974 2.420092 2.916995 14 C 3.916894 4.080604 6.379935 2.823719 5.028443 15 C 1.749970 4.146385 7.839987 3.023240 4.307640 16 C 5.231486 1.352149 3.591915 3.738331 3.481544 17 C 6.260151 3.616268 3.612973 2.746979 3.657878 18 C 2.537916 6.261441 9.979456 4.399054 5.662360 19 C 6.538942 2.333991 2.345268 4.868623 4.520573 20 C 7.406453 4.111189 2.355565 4.136315 4.658344 21 C 5.961496 3.835144 6.096326 4.202546 1.341979 22 C 1.712089 6.011049 10.155307 5.138952 5.874704 23 C 7.499631 3.590307 1.341039 4.994354 4.997636 24 C 3.978994 7.641542 11.139099 5.197338 6.619301 25 C 7.073801 5.392250 6.615657 4.016512 2.090194 26 C 4.702538 8.726207 12.441091 6.559885 7.734957 27 C 4.976474 8.076636 11.085722 4.927076 6.716267 28 C 6.077493 10.003444 13.546876 7.484960 8.757177 29 C 6.294000 9.440145 12.307838 6.097691 7.868173 30 C 6.766619 10.329674 13.491597 7.290770 8.821353 31 C 8.191202 11.720473 14.751661 8.516554 10.059411 32 H 2.768310 2.329925 6.077222 3.305788 4.106429 33 H 3.272542 3.896496 7.442484 2.595913 2.072904 34 H 3.416593 2.314492 6.347779 3.355846 2.059477 35 H 4.387110 4.941328 6.929472 2.535733 5.195845 36 H 4.784288 3.885965 5.443341 3.114817 5.176261 37 H 3.821662 4.587195 7.067396 3.851741 5.940212 38 H 5.206629 4.606652 6.390867 0.977350 2.436209 39 H 6.469801 4.494366 4.497763 2.325275 3.850432 40 H 6.940894 2.570399 2.609880 5.841365 5.225282 41 H 8.361933 5.195118 2.599135 4.755787 5.451321 42 H 5.869981 3.462480 6.119768 4.877826 2.131624 43 H 2.446470 6.821243 11.114608 6.183102 6.698332 44 H 8.006785 6.393883 7.112853 4.610723 3.131517 45 H 4.433281 8.694698 12.675486 7.050993 7.968168 46 H 4.908833 7.464032 10.167077 4.009267 6.076342 47 H 6.775795 10.857088 14.537804 8.520379 9.655046 48 H 7.117699 9.921664 12.430359 6.258140 8.184109 6 7 8 9 10 6 N 0.000000 7 N 5.090237 0.000000 8 N 6.964239 2.254399 0.000000 9 N 7.613546 10.703655 12.696980 0.000000 10 C 3.234838 2.975870 4.497712 10.392817 0.000000 11 C 2.496690 4.453587 5.941467 10.053294 1.562213 12 C 3.588747 2.428883 3.608840 10.445521 1.547208 13 C 4.674941 3.425754 4.407556 11.835116 1.535057 14 C 3.025084 5.385344 7.024929 10.102393 2.553700 15 C 1.298968 4.888087 6.496037 8.873384 2.558503 16 C 5.524588 4.317597 4.691574 12.934762 2.577535 17 C 5.502847 3.704995 4.720973 12.228992 2.548756 18 C 1.377523 5.990195 7.759637 6.865595 4.443918 19 C 6.854947 5.239808 5.241080 14.231330 3.867771 20 C 6.838026 4.733847 5.264696 13.582216 3.844791 21 C 6.060440 2.199030 1.324460 12.290301 3.602468 22 C 2.315154 6.471037 7.945847 7.773983 4.816201 23 C 7.398527 5.388165 5.486575 14.502760 4.332895 24 C 2.454675 6.708625 8.609480 5.395591 5.555436 25 C 6.400050 1.323738 1.353564 11.740742 4.126172 26 C 3.744738 7.874802 9.663808 4.833288 6.839278 27 C 2.832082 6.534049 8.614567 4.833661 5.624636 28 C 4.879701 8.737857 10.593548 3.511325 7.940686 29 C 4.217398 7.546325 9.641922 3.511309 6.917362 30 C 5.073885 8.595387 10.588103 2.592014 7.979793 31 C 6.468530 9.728624 11.726611 1.163399 9.297903 32 H 3.329166 4.967446 6.097714 10.940796 2.143591 33 H 2.971104 2.732556 4.162030 9.472646 2.161034 34 H 4.073262 3.303456 3.919513 11.130285 2.194551 35 H 2.800207 5.292551 7.171687 9.324195 2.831202 36 H 4.064199 5.514768 6.981142 11.070512 2.769909 37 H 3.253504 6.388646 7.984477 10.137257 3.502509 38 H 3.791048 1.918969 4.050317 9.732394 1.934193 39 H 5.277270 3.548285 4.951691 11.529039 2.710642 40 H 7.586066 6.077391 5.799650 15.069932 4.730404 41 H 7.579704 5.307380 5.847971 13.991603 4.714263 42 H 6.414332 3.228223 2.153102 12.899571 4.011328 43 H 3.359212 7.329315 8.687055 7.745223 5.835012 44 H 7.101385 2.103291 2.150387 11.898655 4.960478 45 H 4.108449 8.273204 9.903745 5.634088 7.126624 46 H 2.452411 5.808205 7.969728 5.652280 4.850158 47 H 5.845862 9.678875 11.457184 3.494545 8.916803 48 H 4.846289 7.696620 9.852649 3.494774 7.247792 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526895 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911297 3.876086 2.488097 0.000000 16 C 3.157612 3.104847 1.395952 3.814343 4.491184 17 C 3.574646 3.638081 1.397080 3.633984 4.922276 18 C 3.675874 4.458244 5.914250 4.279829 2.220949 19 C 4.438824 4.406866 2.451882 4.834031 5.829750 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624958 6.123701 5.439588 22 C 3.914446 4.587001 6.197630 4.757833 2.438891 23 C 5.074065 5.088469 2.797945 5.177824 6.532328 24 C 4.942240 5.582802 7.052458 5.333102 3.584987 25 C 5.643744 3.478775 4.235293 6.573621 6.148192 26 C 6.172395 6.711940 8.344798 6.612017 4.731269 27 C 5.224575 5.847260 7.072585 5.375643 4.124304 28 C 7.364727 7.843500 9.450377 7.687266 5.979220 29 C 6.587300 7.114810 8.343151 6.648635 5.509907 30 C 7.548363 8.024834 9.455171 7.708290 6.310055 31 C 8.922857 9.347730 10.754842 9.014309 7.720507 32 H 1.094245 2.814696 2.635137 2.150012 2.107542 33 H 2.797432 1.092979 3.466706 4.151376 2.579913 34 H 2.767853 1.089768 2.829551 4.236449 3.133508 35 H 2.167193 4.189389 3.538459 1.091014 2.749590 36 H 2.172195 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012734 1.093103 2.717556 38 H 3.223274 2.409254 2.733547 3.788217 3.750407 39 H 3.766741 3.870755 2.131121 3.653092 4.950881 40 H 5.147801 5.092095 3.427727 5.607342 6.469000 41 H 5.633702 5.710887 3.427738 5.396274 7.033531 42 H 5.098077 2.873368 3.931632 6.400637 5.626446 43 H 4.948403 5.464095 7.199068 5.798120 3.498729 44 H 6.490804 4.461887 5.034048 7.289017 6.983628 45 H 6.359037 6.879047 8.609544 6.922034 4.861911 46 H 4.573178 5.258360 6.231659 4.612098 3.718024 47 H 8.303659 8.740469 10.432153 8.663688 6.875381 48 H 7.050525 7.552843 8.595000 6.975253 6.140498 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648125 6.824630 0.000000 19 C 1.385340 2.783735 8.007164 0.000000 20 C 2.759370 1.391798 8.159527 2.425654 0.000000 21 C 3.770289 4.299008 6.832949 4.530030 4.985242 22 C 6.664061 7.300774 1.373746 8.017096 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924217 7.806558 1.470229 9.274907 9.174913 25 C 4.906908 4.337294 7.253850 5.578287 5.069970 26 C 9.134338 9.162813 2.510949 10.499931 10.528422 27 C 8.129789 7.592936 2.482733 9.429865 8.963025 28 C 10.331748 10.158933 3.780363 11.689535 11.537144 29 C 9.451432 8.762191 3.762700 10.734374 10.121742 30 C 10.479810 9.985238 4.273612 11.801962 11.358464 31 C 11.825698 11.203398 5.702207 13.133294 12.566734 32 H 2.738181 3.859482 4.307832 3.970265 4.827059 33 H 4.139903 4.491907 3.634731 5.471533 5.748345 34 H 2.893781 4.122798 4.799498 4.169902 5.117262 35 H 4.547218 3.840704 4.099329 5.565011 4.988869 36 H 3.346740 3.011417 5.347138 4.128566 3.849932 37 H 4.530114 4.637501 4.293209 5.492592 5.581314 38 H 4.023047 2.901099 4.936313 5.078000 4.221682 39 H 3.352811 1.084089 6.617864 3.867765 2.148219 40 H 2.152991 3.867117 8.657955 1.083438 3.411888 41 H 3.843448 2.165784 8.927989 3.401657 1.084156 42 H 3.699273 4.790493 7.109236 4.386665 5.355539 43 H 7.582532 8.339967 2.220426 8.924877 9.593252 44 H 5.794322 4.888786 7.956046 6.362380 5.527998 45 H 9.254829 9.552121 2.745107 10.623691 10.892624 46 H 7.371388 6.637307 2.671093 8.625692 7.994835 47 H 11.260844 11.187171 4.655543 12.627791 12.564463 48 H 9.793140 8.846777 4.630078 11.020856 10.172428 21 22 23 24 25 21 C 0.000000 22 C 6.881904 0.000000 23 C 5.063876 8.855662 0.000000 24 C 7.827629 2.538461 9.809947 0.000000 25 C 2.090980 7.665356 5.625298 7.948199 0.000000 26 C 8.869128 3.026384 11.110371 1.403718 9.062858 27 C 7.996373 3.776909 9.773106 1.403218 7.763383 28 C 9.908411 4.409872 12.216128 2.425840 9.888819 29 C 9.132455 4.958868 11.008133 2.426748 8.707936 30 C 10.032685 5.218559 12.175432 2.803578 9.731588 31 C 11.259285 6.623474 13.446251 4.232192 10.808426 32 H 4.945082 4.212171 4.845081 5.688501 6.036411 33 H 3.200939 3.826933 6.131359 4.664283 3.871314 34 H 2.646438 4.615835 5.108659 6.064883 4.137499 35 H 6.403968 4.873250 5.722722 4.902773 6.523929 36 H 6.147265 5.781242 4.315745 6.398492 6.582059 37 H 7.005553 4.632303 5.935099 5.352396 7.591964 38 H 3.674877 5.668572 5.125129 5.630426 3.138568 39 H 4.680234 7.284712 3.372950 7.430682 4.273565 40 H 5.044403 8.517364 2.162736 9.989486 6.329241 41 H 5.767350 9.439578 2.145524 9.846997 5.532916 42 H 1.081130 6.952303 5.157137 8.219142 3.150568 43 H 7.618048 1.080610 9.826928 2.948441 8.470727 44 H 3.136696 8.482493 6.216929 8.509217 1.081487 45 H 9.018237 2.729621 11.352679 2.165551 9.438687 46 H 7.395873 4.042903 8.870594 2.147512 7.057213 47 H 10.758818 5.069038 13.205099 3.408739 10.799444 48 H 9.461248 5.900691 11.162486 3.409931 8.811465 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452757 1.428615 32 H 6.808405 6.143532 8.076901 7.522888 8.394713 33 H 5.737274 4.985737 6.842646 6.223846 7.057546 34 H 7.087438 6.532005 8.309355 7.839609 8.647179 35 H 6.243209 4.689243 7.183883 5.876885 7.031752 36 H 7.694174 6.366653 8.754326 7.608172 8.721867 37 H 6.515644 5.540836 7.612563 6.793004 7.738445 38 H 6.950298 5.295636 7.808280 6.372820 7.561281 39 H 8.816583 7.037916 9.704897 8.114784 9.397444 40 H 11.155678 10.252749 12.394146 11.584680 12.596353 41 H 11.226100 9.504227 12.161899 10.585111 11.875154 42 H 9.192559 8.548011 10.312000 9.739934 10.566405 43 H 2.918970 4.322939 4.254899 5.323128 5.299482 44 H 9.622535 8.174581 10.336504 8.997648 10.053749 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410811 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795050 0.000000 33 H 8.375649 3.252961 0.000000 34 H 10.008994 2.605515 1.778923 0.000000 35 H 8.273433 3.059628 4.266720 4.747886 0.000000 36 H 10.001510 2.495852 4.718875 4.526874 1.776025 37 H 9.047394 2.476031 4.855840 4.878032 1.774296 38 H 8.729645 4.034592 2.598103 3.460079 3.490686 39 H 10.546898 4.319929 4.529527 4.581902 3.540349 40 H 13.954419 4.494534 6.149404 4.651213 6.434438 41 H 13.020479 5.807073 6.601172 6.116758 5.550736 42 H 11.839123 4.907535 3.584447 2.546367 6.838149 43 H 6.633718 5.144526 4.666043 5.396513 5.930010 44 H 11.033622 6.968098 4.765886 5.189772 7.119253 45 H 4.581220 6.840292 5.920887 7.093356 6.713328 46 H 4.596591 5.578240 4.518530 6.038789 3.823277 47 H 2.676191 8.953784 7.720524 9.141064 8.206130 48 H 2.676153 8.052309 6.726696 8.371828 6.088255 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994816 4.822067 0.000000 39 H 3.174318 4.711907 2.413978 0.000000 40 H 4.929036 6.135529 6.056556 4.951112 0.000000 41 H 4.523038 6.289803 4.769812 2.498564 4.300578 42 H 6.410174 7.181036 4.505609 5.348144 4.682224 43 H 6.816212 5.593058 6.662753 8.345196 9.357193 44 H 7.267650 8.338406 3.663385 4.659112 7.148416 45 H 8.007995 6.736600 7.464745 9.317923 11.190506 46 H 5.532226 4.920527 4.403408 6.025990 9.500981 47 H 9.741797 8.530489 8.831851 10.759911 13.294366 48 H 7.851301 7.199925 6.471374 8.093532 11.928983 41 42 43 44 45 41 H 0.000000 42 H 6.227496 0.000000 43 H 10.484700 7.616175 0.000000 44 H 5.801610 4.167719 9.289869 0.000000 45 H 11.662306 9.219355 2.255151 10.080868 0.000000 46 H 8.488828 8.010686 4.795831 7.443690 4.298394 47 H 13.211265 11.115117 4.702438 11.253926 2.452105 48 H 10.531209 10.157236 6.345182 8.983277 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8708410769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3412 1525. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001602 -0.000000991 2 9 0.000000015 -0.000000366 -0.000000482 3 9 -0.000000434 0.000001967 -0.000000082 4 8 0.000000096 0.000000873 0.000000251 5 7 0.000000520 -0.000000187 0.000001418 6 7 -0.000000053 -0.000000404 -0.000000630 7 7 0.000000277 0.000000354 0.000001920 8 7 0.000000708 0.000000144 0.000002351 9 7 0.000000111 -0.000000548 0.000000064 10 6 -0.000000002 0.000000100 0.000000047 11 6 -0.000000347 0.000000135 -0.000000850 12 6 0.000000150 -0.000000252 0.000000683 13 6 -0.000000232 0.000000700 0.000000066 14 6 -0.000000493 0.000000674 -0.000001358 15 6 -0.000000104 -0.000000566 -0.000000806 16 6 -0.000000038 0.000000420 -0.000000213 17 6 -0.000000232 0.000001538 0.000000234 18 6 0.000000083 -0.000001028 -0.000000673 19 6 -0.000000184 0.000000775 -0.000000191 20 6 -0.000000289 0.000002005 0.000000156 21 6 0.000000598 -0.000000429 0.000001619 22 6 0.000000073 -0.000001726 -0.000001040 23 6 -0.000000325 0.000001581 -0.000000067 24 6 0.000000002 -0.000000975 -0.000000518 25 6 0.000000441 0.000000672 0.000002414 26 6 0.000000048 -0.000001601 -0.000000706 27 6 -0.000000059 -0.000000241 -0.000000213 28 6 0.000000108 -0.000001551 -0.000000389 29 6 -0.000000139 -0.000000095 -0.000000203 30 6 0.000000035 -0.000000765 -0.000000202 31 6 0.000000273 -0.000000548 -0.000000163 32 1 -0.000000228 -0.000000344 -0.000001009 33 1 0.000000308 -0.000000714 0.000000646 34 1 0.000000240 -0.000000835 0.000000355 35 1 -0.000000484 0.000000995 -0.000001089 36 1 -0.000000579 0.000001111 -0.000001306 37 1 -0.000000599 0.000000444 -0.000001890 38 1 0.000000044 0.000000907 0.000000795 39 1 -0.000000272 0.000001850 0.000000374 40 1 -0.000000214 0.000000461 -0.000000409 41 1 -0.000000411 0.000002610 0.000000330 42 1 0.000000569 -0.000000793 0.000001563 43 1 0.000000157 -0.000002332 -0.000001036 44 1 0.000000610 0.000000956 0.000002871 45 1 0.000000187 -0.000002169 -0.000000905 46 1 -0.000000095 0.000000290 -0.000000198 47 1 0.000000231 -0.000001982 -0.000000607 48 1 -0.000000051 0.000000492 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002871 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000049 Search for a local minimum. Step number 26 out of a maximum of 288 All quantities 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 26 DE= 3.82D-11 DEPred=-6.41D-12 R=-5.96D+00 Trust test=-5.96D+00 RLast= 4.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 0 1 0 1 0 0 Eigenvalues --- 0.00102 0.00214 0.00304 0.00337 0.00503 Eigenvalues --- 0.00641 0.00935 0.01289 0.01495 0.01528 Eigenvalues --- 0.01766 0.01810 0.01945 0.02033 0.02052 Eigenvalues --- 0.02116 0.02123 0.02159 0.02164 0.02167 Eigenvalues --- 0.02184 0.02189 0.02201 0.02207 0.02229 Eigenvalues --- 0.02237 0.02263 0.02270 0.02278 0.02457 Eigenvalues --- 0.02500 0.02752 0.02925 0.04122 0.04569 Eigenvalues --- 0.04855 0.04916 0.05362 0.05494 0.05577 Eigenvalues --- 0.05604 0.05756 0.06371 0.06616 0.07260 Eigenvalues --- 0.07625 0.08522 0.08630 0.09565 0.12453 Eigenvalues --- 0.15244 0.15572 0.15905 0.15991 0.15995 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16010 0.16026 0.16054 0.16742 0.17562 Eigenvalues --- 0.18139 0.19529 0.20524 0.22075 0.22356 Eigenvalues --- 0.22965 0.23193 0.23387 0.23521 0.23752 Eigenvalues --- 0.24002 0.24163 0.24629 0.24898 0.24975 Eigenvalues --- 0.25037 0.25071 0.25414 0.25769 0.25920 Eigenvalues --- 0.25974 0.27559 0.28550 0.29509 0.30399 Eigenvalues --- 0.31113 0.32377 0.33737 0.34451 0.34462 Eigenvalues --- 0.34624 0.34659 0.34810 0.34991 0.35410 Eigenvalues --- 0.35425 0.35429 0.35436 0.35501 0.35526 Eigenvalues --- 0.35584 0.35743 0.35815 0.35858 0.35946 Eigenvalues --- 0.36115 0.41221 0.41433 0.42052 0.42223 Eigenvalues --- 0.43136 0.43944 0.45100 0.45190 0.46398 Eigenvalues --- 0.46671 0.47023 0.47151 0.47352 0.47698 Eigenvalues --- 0.47930 0.48132 0.48712 0.49549 0.51674 Eigenvalues --- 0.53515 0.54576 0.55175 0.56982 0.58443 Eigenvalues --- 0.61396 0.63316 1.25595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.01199432D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45385 0.54615 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 -0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 -0.00000 0.00000 2.50150 R13 2.50287 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0.00000 0.00000 0.00000 3.14087 D98 -0.00235 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13776 -0.00000 -0.00000 -0.00000 -0.00000 3.13776 D101 -3.13727 -0.00000 0.00000 0.00000 0.00000 -3.13727 D102 0.00979 0.00000 0.00000 0.00000 0.00000 0.00979 D103 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00347 D104 -3.13266 0.00000 0.00000 0.00000 0.00000 -3.13266 D105 3.13799 -0.00000 -0.00000 -0.00000 -0.00000 3.13799 D106 -0.00158 0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00277 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D108 3.14085 0.00000 -0.00000 0.00000 -0.00000 3.14085 D109 -0.00185 0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13438 0.00000 -0.00000 -0.00000 -0.00000 3.13437 D112 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 -0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.084329D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595293 2.560098 2 9 0 -3.572670 -1.272271 1.666706 3 9 0 -6.950201 -1.307322 -1.571088 4 8 0 -0.926174 0.488301 -1.189481 5 7 0 -2.337253 2.045229 0.855981 6 7 0 1.552299 -0.731092 0.280553 7 7 0 -2.056189 2.825222 -0.211324 8 7 0 -3.813798 3.660733 0.926678 9 7 0 8.536344 1.812186 -1.368973 10 6 0 -1.598770 -0.113585 -0.111396 11 6 0 -0.842048 -1.436827 0.230530 12 6 0 -1.565819 0.843139 1.104106 13 6 0 -3.049142 -0.441381 -0.492669 14 6 0 -0.675950 -2.318587 -1.010147 15 6 0 0.497082 -1.198516 0.876666 16 6 0 -3.964459 -0.998952 0.401753 17 6 0 -3.519973 -0.193039 -1.784363 18 6 0 2.634598 -0.650790 1.128934 19 6 0 -5.275867 -1.299038 0.071111 20 6 0 -4.827793 -0.476981 -2.166577 21 6 0 -3.386788 2.555501 1.518557 22 6 0 2.388948 -1.078340 2.411133 23 6 0 -5.685236 -1.026160 -1.225837 24 6 0 3.909278 -0.131162 0.612457 25 6 0 -2.971908 3.777374 -0.126770 26 6 0 5.071599 -0.109640 1.399203 27 6 0 3.974887 0.359375 -0.700589 28 6 0 6.261741 0.388749 0.895848 29 6 0 5.160126 0.859834 -1.215770 30 6 0 6.313204 0.878162 -0.418297 31 6 0 7.538601 1.392796 -0.942220 32 1 0 -1.464039 -1.965964 0.958895 33 1 0 -0.528812 1.131597 1.293873 34 1 0 -1.974414 0.369027 1.996217 35 1 0 -0.042106 -1.822149 -1.746424 36 1 0 -1.646865 -2.529384 -1.465648 37 1 0 -0.212382 -3.269208 -0.733925 38 1 0 -1.187107 1.430097 -1.201663 39 1 0 -2.826930 0.228627 -2.503487 40 1 0 -5.949624 -1.729881 0.802045 41 1 0 -5.179898 -0.279682 -3.172802 42 1 0 -3.793337 2.101894 2.411753 43 1 0 3.058310 -1.114275 3.258708 44 1 0 -3.024275 4.579925 -0.849809 45 1 0 5.054315 -0.489584 2.415242 46 1 0 3.078633 0.343098 -1.310279 47 1 0 7.153818 0.399598 1.512877 48 1 0 5.198833 1.237886 -2.231904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439095 0.000000 3 F 8.755116 4.678916 0.000000 4 O 4.610421 4.273331 6.297522 0.000000 5 N 5.076670 3.631712 6.197544 2.932419 0.000000 6 N 2.562273 5.336628 8.720844 3.129018 4.813282 7 N 5.930669 4.755645 6.548147 2.773972 1.351491 8 N 7.158650 4.994027 6.384154 4.783390 2.189757 9 N 9.352238 12.859138 15.798900 9.556366 11.101344 10 C 3.861740 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089656 6.369626 2.393664 3.840773 12 C 3.673141 2.969668 6.385352 2.407405 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916996 14 C 3.916893 4.080601 6.379933 2.823720 5.028444 15 C 1.749970 4.146382 7.839985 3.023240 4.307640 16 C 5.231485 1.352149 3.591915 3.738332 3.481545 17 C 6.260152 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261438 9.979455 4.399054 5.662360 19 C 6.538941 2.333992 2.345268 4.868624 4.520574 20 C 7.406452 4.111189 2.355565 4.136317 4.658346 21 C 5.961498 3.835145 6.096329 4.202547 1.341979 22 C 1.712089 6.011046 10.155306 5.138952 5.874705 23 C 7.499630 3.590308 1.341039 4.994356 4.997638 24 C 3.978994 7.641539 11.139098 5.197337 6.619300 25 C 7.073802 5.392252 6.615664 4.016513 2.090195 26 C 4.702538 8.726205 12.441091 6.559886 7.734962 27 C 4.976474 8.076631 11.085720 4.927072 6.716258 28 C 6.077493 10.003442 13.546876 7.484961 8.757181 29 C 6.294000 9.440141 12.307837 6.097687 7.868164 30 C 6.766619 10.329671 13.491597 7.290769 8.821351 31 C 8.191202 11.720470 14.751661 8.516552 10.059407 32 H 2.768309 2.329921 6.077220 3.305788 4.106429 33 H 3.272542 3.896493 7.442484 2.595915 2.072904 34 H 3.416596 2.314488 6.347777 3.355846 2.059476 35 H 4.387109 4.941326 6.929471 2.535733 5.195847 36 H 4.784287 3.885962 5.443338 3.114817 5.176261 37 H 3.821660 4.587191 7.067393 3.851741 5.940212 38 H 5.206632 4.606652 6.390868 0.977350 2.436211 39 H 6.469802 4.494366 4.497763 2.325277 3.850434 40 H 6.940892 2.570400 2.609880 5.841366 5.225283 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869983 3.462481 6.119769 4.877827 2.131624 43 H 2.446470 6.821241 11.114607 6.183102 6.698332 44 H 8.006786 6.393885 7.112862 4.610725 3.131517 45 H 4.433281 8.694699 12.675486 7.050996 7.968178 46 H 4.908833 7.464026 10.167075 4.009259 6.076327 47 H 6.775795 10.857088 14.537805 8.520381 9.655053 48 H 7.117699 9.921658 12.430357 6.258134 8.184096 6 7 8 9 10 6 N 0.000000 7 N 5.090236 0.000000 8 N 6.964237 2.254399 0.000000 9 N 7.613546 10.703651 12.696974 0.000000 10 C 3.234837 2.975871 4.497713 10.392815 0.000000 11 C 2.496690 4.453587 5.941467 10.053295 1.562213 12 C 3.588747 2.428883 3.608840 10.445519 1.547208 13 C 4.674940 3.425756 4.407559 11.835115 1.535057 14 C 3.025085 5.385346 7.024930 10.102395 2.553699 15 C 1.298968 4.888086 6.496037 8.873384 2.558503 16 C 5.524586 4.317599 4.691578 12.934761 2.577534 17 C 5.502847 3.704999 4.720978 12.228992 2.548756 18 C 1.377523 5.990195 7.759636 6.865595 4.443918 19 C 6.854945 5.239811 5.241085 14.231328 3.867771 20 C 6.838025 4.733852 5.264702 13.582217 3.844791 21 C 6.060440 2.199029 1.324460 12.290297 3.602468 22 C 2.315154 6.471038 7.945847 7.773983 4.816202 23 C 7.398526 5.388169 5.486581 14.502760 4.332895 24 C 2.454675 6.708623 8.609478 5.395591 5.555435 25 C 6.400049 1.323738 1.353564 11.740736 4.126174 26 C 3.744737 7.874806 9.663813 4.833288 6.839280 27 C 2.832083 6.534038 8.614556 4.833661 5.624632 28 C 4.879701 8.737860 10.593551 3.511325 7.940687 29 C 4.217398 7.546315 9.641910 3.511309 6.917359 30 C 5.073885 8.595383 10.588098 2.592014 7.979791 31 C 6.468530 9.728620 11.726605 1.163399 9.297902 32 H 3.329166 4.967446 6.097714 10.940796 2.143591 33 H 2.971103 2.732556 4.162030 9.472645 2.161034 34 H 4.073262 3.303456 3.919512 11.130285 2.194551 35 H 2.800208 5.292553 7.171689 9.324197 2.831203 36 H 4.064199 5.514769 6.981144 11.070515 2.769909 37 H 3.253505 6.388648 7.984478 10.137261 3.502509 38 H 3.791049 1.918971 4.050318 9.732393 1.934194 39 H 5.277271 3.548289 4.951695 11.529040 2.710643 40 H 7.586064 6.077394 5.799655 15.069931 4.730404 41 H 7.579704 5.307386 5.847977 13.991604 4.714263 42 H 6.414332 3.228223 2.153102 12.899568 4.011329 43 H 3.359212 7.329315 8.687055 7.745222 5.835012 44 H 7.101383 2.103291 2.150387 11.898648 4.960479 45 H 4.108448 8.273214 9.903756 5.634089 7.126627 46 H 2.452412 5.808187 7.969710 5.652280 4.850152 47 H 5.845862 9.678882 11.457191 3.494545 8.916805 48 H 4.846290 7.696604 9.852631 3.494774 7.247788 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069809 0.000000 15 C 1.505840 2.911297 3.876086 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814340 4.491182 17 C 3.574645 3.638082 1.397080 3.633983 4.922276 18 C 3.675874 4.458244 5.914249 4.279829 2.220949 19 C 4.438822 4.406865 2.451882 4.834029 5.829748 20 C 4.749062 4.804223 2.442711 4.686858 6.175455 21 C 4.906465 2.533748 3.624960 6.123701 5.439588 22 C 3.914446 4.587002 6.197630 4.757833 2.438891 23 C 5.074063 5.088469 2.797945 5.177822 6.532326 24 C 4.942240 5.582801 7.052457 5.333103 3.584987 25 C 5.643745 3.478775 4.235297 6.573622 6.148191 26 C 6.172394 6.711944 8.344799 6.612014 4.731269 27 C 5.224576 5.847253 7.072583 5.375648 4.124304 28 C 7.364727 7.843503 9.450378 7.687265 5.979220 29 C 6.587301 7.114804 8.343148 6.648640 5.509907 30 C 7.548363 8.024832 9.455170 7.708291 6.310055 31 C 8.922858 9.347728 10.754841 9.014312 7.720507 32 H 1.094245 2.814695 2.635136 2.150012 2.107542 33 H 2.797431 1.092979 3.466706 4.151376 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133508 35 H 2.167193 4.189390 3.538459 1.091014 2.749590 36 H 2.172195 4.240769 2.696818 1.092974 3.442986 37 H 2.164318 4.703356 4.012732 1.093103 2.717556 38 H 3.223274 2.409256 2.733547 3.788217 3.750407 39 H 3.766741 3.870756 2.131121 3.653092 4.950882 40 H 5.147799 5.092094 3.427727 5.607339 6.468998 41 H 5.633702 5.710888 3.427738 5.396273 7.033531 42 H 5.098077 2.873368 3.931633 6.400637 5.626446 43 H 4.948403 5.464096 7.199068 5.798119 3.498729 44 H 6.490805 4.461888 5.034052 7.289019 6.983627 45 H 6.359036 6.879056 8.609547 6.922029 4.861911 46 H 4.573179 5.258348 6.231654 4.612107 3.718025 47 H 8.303659 8.740474 10.432155 8.663685 6.875381 48 H 7.050526 7.552834 8.594997 6.975260 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648124 6.824630 0.000000 19 C 1.385340 2.783735 8.007163 0.000000 20 C 2.759370 1.391799 8.159527 2.425654 0.000000 21 C 3.770290 4.299011 6.832949 4.530033 4.985244 22 C 6.664060 7.300775 1.373746 8.017094 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924215 7.806558 1.470228 9.274906 9.174913 25 C 4.906912 4.337300 7.253849 5.578292 5.069977 26 C 9.134338 9.162815 2.510949 10.499931 10.528423 27 C 8.129786 7.592935 2.482733 9.429862 8.963024 28 C 10.331748 10.158935 3.780363 11.689534 11.537145 29 C 9.451429 8.762190 3.762700 10.734372 10.121741 30 C 10.479809 9.985238 4.273612 11.801961 11.358464 31 C 11.825697 11.203399 5.702207 13.133293 12.566734 32 H 2.738178 3.859481 4.307832 3.970262 4.827058 33 H 4.139902 4.491909 3.634731 5.471532 5.748346 34 H 2.893779 4.122797 4.799499 4.169900 5.117260 35 H 4.547216 3.840704 4.099330 5.565009 4.988868 36 H 3.346738 3.011416 5.347138 4.128563 3.849930 37 H 4.530112 4.637499 4.293210 5.492588 5.581312 38 H 4.023047 2.901099 4.936314 5.078001 4.221683 39 H 3.352811 1.084089 6.617865 3.867765 2.148219 40 H 2.152991 3.867117 8.657953 1.083438 3.411888 41 H 3.843448 2.165784 8.927990 3.401657 1.084156 42 H 3.699274 4.790495 7.109236 4.386666 5.355540 43 H 7.582530 8.339967 2.220426 8.924876 9.593252 44 H 5.794326 4.888792 7.956044 6.362387 5.528006 45 H 9.254830 9.552123 2.745107 10.623692 10.892626 46 H 7.371383 6.637304 2.671093 8.625689 7.994832 47 H 11.260844 11.187173 4.655543 12.627791 12.564465 48 H 9.793136 8.846775 4.630079 11.020853 10.172427 21 22 23 24 25 21 C 0.000000 22 C 6.881905 0.000000 23 C 5.063878 8.855661 0.000000 24 C 7.827628 2.538461 9.809947 0.000000 25 C 2.090980 7.665356 5.625304 7.948197 0.000000 26 C 8.869134 3.026384 11.110372 1.403718 9.062862 27 C 7.996363 3.776909 9.773105 1.403218 7.763371 28 C 9.908415 4.409872 12.216128 2.425840 9.888822 29 C 9.132446 4.958868 11.008132 2.426748 8.707924 30 C 10.032682 5.218559 12.175431 2.803578 9.731583 31 C 11.259281 6.623474 13.446251 4.232192 10.808420 32 H 4.945082 4.212171 4.845079 5.688501 6.036411 33 H 3.200939 3.826933 6.131359 4.664282 3.871315 34 H 2.646437 4.615837 5.108657 6.064883 4.137499 35 H 6.403969 4.873249 5.722721 4.902774 6.523931 36 H 6.147265 5.781241 4.315743 6.398493 6.582061 37 H 7.005553 4.632302 5.935097 5.352398 7.591965 38 H 3.674878 5.668574 5.125130 5.630426 3.138569 39 H 4.680237 7.284713 3.372950 7.430683 4.273570 40 H 5.044405 8.517362 2.162736 9.989484 6.329246 41 H 5.767353 9.439578 2.145524 9.846998 5.532923 42 H 1.081130 6.952305 5.157138 8.219142 3.150568 43 H 7.618049 1.080610 9.826927 2.948441 8.470727 44 H 3.136696 8.482493 6.216937 8.509214 1.081487 45 H 9.018249 2.729621 11.352680 2.165551 9.438698 46 H 7.395857 4.042902 8.870592 2.147512 7.057194 47 H 10.758825 5.069038 13.205100 3.408739 10.799451 48 H 9.461234 5.900690 11.162484 3.409931 8.811446 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452757 1.428615 32 H 6.808404 6.143533 8.076901 7.522889 8.394713 33 H 5.737279 4.985730 6.842650 6.223839 7.057544 34 H 7.087443 6.532001 8.309359 7.839605 8.647179 35 H 6.243207 4.689248 7.183882 5.876891 7.031754 36 H 7.694172 6.366658 8.754325 7.608177 8.721869 37 H 6.515640 5.540844 7.612561 6.793012 7.738448 38 H 6.950302 5.295630 7.808284 6.372815 7.561280 39 H 8.816585 7.037915 9.704899 8.114783 9.397444 40 H 11.155677 10.252747 12.394145 11.584677 12.596351 41 H 11.226101 9.504227 12.161901 10.585111 11.875154 42 H 9.192564 8.548003 10.312004 9.739925 10.566403 43 H 2.918970 4.322938 4.254899 5.323128 5.299482 44 H 9.622539 8.174568 10.336506 8.997635 10.053743 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410811 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375648 3.252959 0.000000 34 H 10.008994 2.605513 1.778923 0.000000 35 H 8.273435 3.059628 4.266720 4.747886 0.000000 36 H 10.001512 2.495852 4.718875 4.526873 1.776025 37 H 9.047398 2.476031 4.855840 4.878031 1.774296 38 H 8.729643 4.034592 2.598106 3.460081 3.490687 39 H 10.546899 4.319929 4.529530 4.581902 3.540350 40 H 13.954417 4.494531 6.149403 4.651210 6.434437 41 H 13.020480 5.807072 6.601174 6.116757 5.550736 42 H 11.839120 4.907534 3.584447 2.546366 6.838149 43 H 6.633717 5.144526 4.666043 5.396515 5.930009 44 H 11.033615 6.968099 4.765886 5.189772 7.119256 45 H 4.581220 6.840291 5.920896 7.093365 6.713323 46 H 4.596591 5.578241 4.518517 6.038780 3.823287 47 H 2.676191 8.953783 7.720530 9.141070 8.206127 48 H 2.676153 8.052310 6.726686 8.371821 6.088263 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994816 4.822068 0.000000 39 H 3.174317 4.711906 2.413979 0.000000 40 H 4.929034 6.135525 6.056557 4.951112 0.000000 41 H 4.523037 6.289802 4.769813 2.498564 4.300578 42 H 6.410173 7.181036 4.505611 5.348145 4.682225 43 H 6.816212 5.593057 6.662755 8.345198 9.357191 44 H 7.267653 8.338409 3.663387 4.659118 7.148422 45 H 8.007990 6.736592 7.464753 9.317926 11.190506 46 H 5.532234 4.920540 4.403396 6.025987 9.500977 47 H 9.741794 8.530484 8.831856 10.759914 13.294365 48 H 7.851308 7.199937 6.471365 8.093530 11.928980 41 42 43 44 45 41 H 0.000000 42 H 6.227497 0.000000 43 H 10.484700 7.616176 0.000000 44 H 5.801619 4.167719 9.289868 0.000000 45 H 11.662308 9.219367 2.255152 10.080878 0.000000 46 H 8.488827 8.010671 4.795830 7.443670 4.298394 47 H 13.211267 11.115125 4.702438 11.253932 2.452105 48 H 10.531209 10.157223 6.345181 8.983257 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8708062623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2025 888. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2015 938. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000009 -0.000001583 -0.000000979 2 9 -0.000000110 -0.000000373 -0.000000533 3 9 -0.000000489 0.000001960 -0.000000095 4 8 -0.000000057 0.000000902 0.000000316 5 7 0.000000395 -0.000000256 0.000001413 6 7 0.000000051 -0.000000356 -0.000000640 7 7 0.000000480 0.000000224 0.000001886 8 7 0.000000700 0.000000065 0.000002282 9 7 0.000000152 -0.000000533 0.000000042 10 6 -0.000000125 0.000000166 0.000000077 11 6 -0.000000324 0.000000066 -0.000000867 12 6 0.000000114 -0.000000157 0.000000590 13 6 -0.000000285 0.000000744 -0.000000052 14 6 -0.000000484 0.000000663 -0.000001337 15 6 -0.000000162 -0.000000645 -0.000000802 16 6 0.000000074 0.000000429 -0.000000149 17 6 -0.000000155 0.000001561 0.000000362 18 6 0.000000093 -0.000001037 -0.000000643 19 6 -0.000000150 0.000000765 -0.000000111 20 6 -0.000000234 0.000002032 0.000000104 21 6 0.000000763 -0.000000360 0.000001616 22 6 0.000000085 -0.000001720 -0.000001076 23 6 -0.000000333 0.000001578 -0.000000083 24 6 -0.000000007 -0.000000978 -0.000000501 25 6 0.000000265 0.000000761 0.000002528 26 6 0.000000025 -0.000001586 -0.000000730 27 6 -0.000000054 -0.000000257 -0.000000194 28 6 0.000000104 -0.000001534 -0.000000403 29 6 -0.000000113 -0.000000106 -0.000000201 30 6 0.000000085 -0.000000753 -0.000000215 31 6 0.000000161 -0.000000594 -0.000000107 32 1 -0.000000190 -0.000000328 -0.000001034 33 1 0.000000322 -0.000000673 0.000000634 34 1 0.000000280 -0.000000832 0.000000320 35 1 -0.000000472 0.000001004 -0.000001106 36 1 -0.000000555 0.000001107 -0.000001303 37 1 -0.000000594 0.000000443 -0.000001898 38 1 0.000000068 0.000000819 0.000000894 39 1 -0.000000273 0.000001861 0.000000357 40 1 -0.000000232 0.000000453 -0.000000407 41 1 -0.000000423 0.000002609 0.000000323 42 1 0.000000566 -0.000000783 0.000001550 43 1 0.000000144 -0.000002332 -0.000001046 44 1 0.000000624 0.000000929 0.000002865 45 1 0.000000182 -0.000002146 -0.000000899 46 1 -0.000000087 0.000000273 -0.000000210 47 1 0.000000220 -0.000001962 -0.000000604 48 1 -0.000000050 0.000000470 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002865 RMS 0.000000898 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 0.000000042 Search for a local minimum. Step number 27 out of a maximum of 288 All quantities 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 27 DE= -2.27D-11 DEPred=-5.08D-12 R= 4.47D+00 Trust test= 4.47D+00 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 0 1 0 1 0 0 Eigenvalues --- 0.00104 0.00218 0.00301 0.00334 0.00501 Eigenvalues --- 0.00642 0.00939 0.01292 0.01494 0.01527 Eigenvalues --- 0.01770 0.01818 0.01947 0.02034 0.02052 Eigenvalues --- 0.02116 0.02123 0.02159 0.02165 0.02167 Eigenvalues --- 0.02184 0.02188 0.02201 0.02207 0.02229 Eigenvalues --- 0.02237 0.02263 0.02270 0.02278 0.02458 Eigenvalues --- 0.02500 0.02754 0.02922 0.04139 0.04580 Eigenvalues --- 0.04852 0.04915 0.05342 0.05485 0.05568 Eigenvalues --- 0.05605 0.05759 0.06371 0.06648 0.07256 Eigenvalues --- 0.07634 0.08535 0.08625 0.09579 0.12434 Eigenvalues --- 0.15232 0.15535 0.15881 0.15991 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16010 0.16025 0.16056 0.16731 0.17551 Eigenvalues --- 0.18178 0.19513 0.20630 0.22073 0.22341 Eigenvalues --- 0.22965 0.23193 0.23364 0.23522 0.23749 Eigenvalues --- 0.24006 0.24156 0.24622 0.24887 0.24974 Eigenvalues --- 0.25039 0.25074 0.25394 0.25761 0.25822 Eigenvalues --- 0.25912 0.27537 0.28559 0.29473 0.30401 Eigenvalues --- 0.31188 0.32370 0.33732 0.34450 0.34463 Eigenvalues --- 0.34628 0.34656 0.34811 0.34970 0.35408 Eigenvalues --- 0.35421 0.35429 0.35438 0.35500 0.35527 Eigenvalues --- 0.35584 0.35740 0.35815 0.35857 0.35940 Eigenvalues --- 0.36086 0.41215 0.41432 0.42087 0.42222 Eigenvalues --- 0.43127 0.43953 0.45101 0.45186 0.46379 Eigenvalues --- 0.46640 0.47028 0.47149 0.47363 0.47708 Eigenvalues --- 0.47933 0.48132 0.48709 0.49580 0.51682 Eigenvalues --- 0.53562 0.54586 0.55148 0.56987 0.58449 Eigenvalues --- 0.61374 0.63326 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.23054856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04133537D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 -0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 -0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 -0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 -0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 -0.00000 0.00000 0.00000 0.00000 3.13417 D5 -2.80320 -0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 -0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 -0.00000 0.00000 -0.00000 -0.00000 3.11056 D9 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 0.00000 0.00000 0.00000 0.00000 -0.98617 D11 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-0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.773057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595299 2.560093 2 9 0 -3.572668 -1.272271 1.666706 3 9 0 -6.950205 -1.307315 -1.571082 4 8 0 -0.926177 0.488302 -1.189484 5 7 0 -2.337251 2.045227 0.855982 6 7 0 1.552300 -0.731093 0.280550 7 7 0 -2.056193 2.825219 -0.211325 8 7 0 -3.813797 3.660730 0.926684 9 7 0 8.536346 1.812186 -1.368969 10 6 0 -1.598770 -0.113586 -0.111398 11 6 0 -0.842048 -1.436828 0.230524 12 6 0 -1.565816 0.843138 1.104105 13 6 0 -3.049143 -0.441380 -0.492668 14 6 0 -0.675948 -2.318584 -1.010156 15 6 0 0.497083 -1.198519 0.876662 16 6 0 -3.964459 -0.998951 0.401755 17 6 0 -3.519976 -0.193036 -1.784362 18 6 0 2.634598 -0.650792 1.128932 19 6 0 -5.275867 -1.299036 0.071114 20 6 0 -4.827797 -0.476977 -2.166574 21 6 0 -3.386783 2.555500 1.518563 22 6 0 2.388947 -1.078345 2.411131 23 6 0 -5.685239 -1.026156 -1.225833 24 6 0 3.909278 -0.131163 0.612457 25 6 0 -2.971912 3.777371 -0.126767 26 6 0 5.071594 -0.109622 1.399211 27 6 0 3.974893 0.359357 -0.700595 28 6 0 6.261736 0.388767 0.895857 29 6 0 5.160133 0.859815 -1.215775 30 6 0 6.313205 0.878162 -0.418294 31 6 0 7.538602 1.392796 -0.942216 32 1 0 -1.464038 -1.965967 0.958887 33 1 0 -0.528808 1.131596 1.293868 34 1 0 -1.974408 0.369024 1.996216 35 1 0 -0.042104 -1.822144 -1.746430 36 1 0 -1.646863 -2.529380 -1.465658 37 1 0 -0.212381 -3.269207 -0.733936 38 1 0 -1.187110 1.430098 -1.201665 39 1 0 -2.826934 0.228631 -2.503486 40 1 0 -5.949623 -1.729879 0.802049 41 1 0 -5.179904 -0.279675 -3.172798 42 1 0 -3.793328 2.101893 2.411762 43 1 0 3.058308 -1.114283 3.258705 44 1 0 -3.024283 4.579921 -0.849807 45 1 0 5.054305 -0.489551 2.415256 46 1 0 3.078643 0.343066 -1.310291 47 1 0 7.153808 0.399631 1.512892 48 1 0 5.198844 1.237854 -2.231914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439092 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610423 4.273331 6.297522 0.000000 5 N 5.076670 3.631710 6.197541 2.932418 0.000000 6 N 2.562273 5.336628 8.720846 3.129021 4.813282 7 N 5.930671 4.755641 6.548140 2.773971 1.351490 8 N 7.158648 4.994024 6.384150 4.783390 2.189758 9 N 9.352238 12.859137 15.798905 9.556370 11.101343 10 C 3.861740 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089658 6.369627 2.393664 3.840773 12 C 3.673140 2.969669 6.385352 2.407404 1.449722 13 C 5.018739 2.372205 4.138974 2.420092 2.916995 14 C 3.916894 4.080606 6.379937 2.823718 5.028443 15 C 1.749970 4.146381 7.839986 3.023242 4.307640 16 C 5.231482 1.352148 3.591915 3.738331 3.481543 17 C 6.260150 3.616268 3.612973 2.746980 3.657878 18 C 2.537917 6.261436 9.979456 4.399057 5.662358 19 C 6.538938 2.333991 2.345269 4.868623 4.520572 20 C 7.406451 4.111189 2.355565 4.136316 4.658344 21 C 5.961495 3.835144 6.096329 4.202547 1.341979 22 C 1.712089 6.011043 10.155305 5.138955 5.874703 23 C 7.499628 3.590307 1.341039 4.994355 4.997636 24 C 3.978994 7.641537 11.139100 5.197341 6.619298 25 C 7.073804 5.392248 6.615655 4.016513 2.090195 26 C 4.702538 8.726200 12.441091 6.559886 7.734950 27 C 4.976474 8.076633 11.085726 4.927080 6.716268 28 C 6.077493 10.003437 13.546877 7.484961 8.757170 29 C 6.294000 9.440143 12.307842 6.097694 7.868173 30 C 6.766619 10.329669 13.491600 7.290773 8.821350 31 C 8.191203 11.720468 14.751665 8.516556 10.059407 32 H 2.768309 2.329923 6.077220 3.305788 4.106430 33 H 3.272545 3.896494 7.442484 2.595913 2.072904 34 H 3.416592 2.314490 6.347778 3.355846 2.059476 35 H 4.387109 4.941330 6.929477 2.535732 5.195846 36 H 4.784288 3.885968 5.443344 3.114814 5.176260 37 H 3.821661 4.587195 7.067397 3.851740 5.940212 38 H 5.206634 4.606651 6.390866 0.977350 2.436210 39 H 6.469802 4.494366 4.497763 2.325276 3.850433 40 H 6.940888 2.570399 2.609880 5.841365 5.225281 41 H 8.361932 5.195118 2.599136 4.755788 5.451322 42 H 5.869977 3.462482 6.119773 4.877827 2.131624 43 H 2.446470 6.821237 11.114605 6.183105 6.698331 44 H 8.006788 6.393881 7.112851 4.610724 3.131518 45 H 4.433281 8.694690 12.675484 7.050993 7.968158 46 H 4.908833 7.464031 10.167082 4.009273 6.076348 47 H 6.775794 10.857081 14.537804 8.520379 9.655037 48 H 7.117699 9.921662 12.430365 6.258144 8.184112 6 7 8 9 10 6 N 0.000000 7 N 5.090238 0.000000 8 N 6.964237 2.254399 0.000000 9 N 7.613546 10.703656 12.696975 0.000000 10 C 3.234838 2.975869 4.497713 10.392817 0.000000 11 C 2.496691 4.453586 5.941468 10.053295 1.562213 12 C 3.588745 2.428883 3.608840 10.445516 1.547208 13 C 4.674941 3.425752 4.407558 11.835118 1.535057 14 C 3.025085 5.385343 7.024930 10.102394 2.553700 15 C 1.298968 4.888088 6.496036 8.873384 2.558503 16 C 5.524587 4.317594 4.691575 12.934761 2.577534 17 C 5.502850 3.704993 4.720976 12.228997 2.548756 18 C 1.377523 5.990197 7.759634 6.865595 4.443918 19 C 6.854946 5.239805 5.241081 14.231330 3.867771 20 C 6.838028 4.733845 5.264699 13.582222 3.844791 21 C 6.060438 2.199029 1.324460 12.290295 3.602469 22 C 2.315153 6.471040 7.945845 7.773984 4.816202 23 C 7.398528 5.388162 5.486577 14.502763 4.332895 24 C 2.454674 6.708626 8.609476 5.395591 5.555436 25 C 6.400051 1.323739 1.353564 11.740741 4.126173 26 C 3.744737 7.874799 9.663799 4.833288 6.839276 27 C 2.832082 6.534054 8.614569 4.833662 5.624637 28 C 4.879701 8.737854 10.593539 3.511325 7.940685 29 C 4.217397 7.546330 9.641923 3.511309 6.917363 30 C 5.073884 8.595388 10.588098 2.592014 7.979792 31 C 6.468530 9.728624 11.726606 1.163399 9.297903 32 H 3.329166 4.967445 6.097715 10.940796 2.143591 33 H 2.971100 2.732557 4.162030 9.472640 2.161034 34 H 4.073258 3.303456 3.919512 11.130279 2.194551 35 H 2.800208 5.292551 7.171689 9.324196 2.831203 36 H 4.064199 5.514765 6.981144 11.070514 2.769908 37 H 3.253506 6.388646 7.984478 10.137260 3.502509 38 H 3.791052 1.918969 4.050318 9.732398 1.934193 39 H 5.277274 3.548284 4.951694 11.529046 2.710643 40 H 7.586065 6.077388 5.799651 15.069932 4.730404 41 H 7.579707 5.307378 5.847974 13.991611 4.714263 42 H 6.414328 3.228223 2.153102 12.899562 4.011330 43 H 3.359212 7.329319 8.687054 7.745223 5.835012 44 H 7.101386 2.103291 2.150387 11.898656 4.960478 45 H 4.108449 8.273198 9.903732 5.634089 7.126621 46 H 2.452410 5.808214 7.969736 5.652280 4.850161 47 H 5.845862 9.678871 11.457172 3.494545 8.916801 48 H 4.846288 7.696627 9.852653 3.494774 7.247794 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104847 1.395951 3.814344 4.491182 17 C 3.574645 3.638082 1.397079 3.633985 4.922277 18 C 3.675874 4.458242 5.914250 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829748 20 C 4.749062 4.804223 2.442711 4.686861 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439587 22 C 3.914446 4.587000 6.197629 4.757834 2.438891 23 C 5.074064 5.088469 2.797945 5.177826 6.532327 24 C 4.942240 5.582798 7.052458 5.333103 3.584987 25 C 5.643745 3.478775 4.235293 6.573621 6.148193 26 C 6.172395 6.711933 8.344797 6.612019 4.731269 27 C 5.224575 5.847259 7.072588 5.375642 4.124304 28 C 7.364728 7.843494 9.450377 7.687269 5.979220 29 C 6.587300 7.114809 8.343153 6.648635 5.509906 30 C 7.548363 8.024830 9.455172 7.708291 6.310055 31 C 8.922858 9.347726 10.754843 9.014311 7.720507 32 H 1.094245 2.814697 2.635135 2.150012 2.107541 33 H 2.797432 1.092979 3.466706 4.151375 2.579913 34 H 2.767853 1.089768 2.829551 4.236450 3.133506 35 H 2.167193 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012734 1.093103 2.717556 38 H 3.223274 2.409255 2.733546 3.788216 3.750410 39 H 3.766741 3.870755 2.131121 3.653092 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468998 41 H 5.633702 5.710888 3.427738 5.396275 7.033532 42 H 5.098078 2.873367 3.931636 6.400640 5.626444 43 H 4.948403 5.464094 7.199067 5.798119 3.498729 44 H 6.490804 4.461888 5.034047 7.289016 6.983629 45 H 6.359038 6.879039 8.609542 6.922038 4.861912 46 H 4.573177 5.258362 6.231663 4.612095 3.718023 47 H 8.303660 8.740461 10.432152 8.663692 6.875381 48 H 7.050524 7.552843 8.595004 6.975251 6.140498 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299011 6.832945 4.530032 4.985245 22 C 6.664058 7.300775 1.373746 8.017092 8.567288 23 C 2.368727 2.386296 8.654796 1.387127 1.386290 24 C 7.924215 7.806561 1.470228 9.274906 9.174916 25 C 4.906907 4.337295 7.253851 5.578286 5.069970 26 C 9.134334 9.162815 2.510949 10.499928 10.528424 27 C 8.129789 7.592941 2.482733 9.429866 8.963030 28 C 10.331745 10.158935 3.780363 11.689533 11.537146 29 C 9.451433 8.762196 3.762700 10.734375 10.121747 30 C 10.479809 9.985242 4.273612 11.801962 11.358468 31 C 11.825697 11.203403 5.702207 13.133295 12.566739 32 H 2.738179 3.859480 4.307832 3.970262 4.827056 33 H 4.139902 4.491908 3.634728 5.471532 5.748345 34 H 2.893780 4.122798 4.799493 4.169901 5.117262 35 H 4.547220 3.840707 4.099330 5.565015 4.988873 36 H 3.346743 3.011417 5.347139 4.128570 3.849933 37 H 4.530115 4.637500 4.293211 5.492592 5.581314 38 H 4.023046 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401658 1.084156 42 H 3.699276 4.790498 7.109230 4.386669 5.355544 43 H 7.582527 8.339967 2.220425 8.924873 9.593251 44 H 5.794320 4.888785 7.956048 6.362378 5.527997 45 H 9.254824 9.552121 2.745107 10.623687 10.892624 46 H 7.371390 6.637313 2.671093 8.625695 7.994841 47 H 11.260840 11.187172 4.655543 12.627788 12.564465 48 H 9.793141 8.846783 4.630078 11.020858 10.172435 21 22 23 24 25 21 C 0.000000 22 C 6.881901 0.000000 23 C 5.063879 8.855660 0.000000 24 C 7.827623 2.538461 9.809948 0.000000 25 C 2.090980 7.665358 5.625296 7.948199 0.000000 26 C 8.869118 3.026383 11.110371 1.403718 9.062853 27 C 7.996372 3.776909 9.773110 1.403218 7.763388 28 C 9.908401 4.409871 12.216128 2.425840 9.888814 29 C 9.132454 4.958868 11.008137 2.426748 8.707940 30 C 10.032678 5.218559 12.175434 2.803578 9.731587 31 C 11.259278 6.623474 13.446254 4.232192 10.808426 32 H 4.945083 4.212170 4.845079 5.688501 6.036411 33 H 3.200938 3.826933 6.131359 4.664278 3.871316 34 H 2.646437 4.615831 5.108659 6.064877 4.137499 35 H 6.403970 4.873250 5.722726 4.902774 6.523930 36 H 6.147267 5.781242 4.315748 6.398493 6.582058 37 H 7.005554 4.632303 5.935100 5.352398 7.591964 38 H 3.674878 5.668577 5.125128 5.630430 3.138569 39 H 4.680238 7.284714 3.372950 7.430687 4.273566 40 H 5.044404 8.517359 2.162736 9.989483 6.329239 41 H 5.767354 9.439578 2.145524 9.847002 5.532916 42 H 1.081130 6.952297 5.157142 8.219135 3.150568 43 H 7.618044 1.080610 9.826926 2.948441 8.470729 44 H 3.136696 8.482496 6.216927 8.509218 1.081487 45 H 9.018223 2.729620 11.352677 2.165551 9.438679 46 H 7.395878 4.042903 8.870599 2.147512 7.057223 47 H 10.758804 5.069038 13.205098 3.408739 10.799437 48 H 9.461250 5.900691 11.162491 3.409931 8.811472 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808405 6.143532 8.076901 7.522887 8.394713 33 H 5.737266 4.985736 6.842639 6.223843 7.057540 34 H 7.087429 6.532003 8.309347 7.839606 8.647173 35 H 6.243212 4.689241 7.183886 5.876884 7.031753 36 H 7.694177 6.366652 8.754329 7.608171 8.721868 37 H 6.515649 5.540835 7.612568 6.793003 7.738447 38 H 6.950300 5.295643 7.808282 6.372826 7.561285 39 H 8.816587 7.037923 9.704901 8.114791 9.397449 40 H 11.155674 10.252749 12.394142 11.584680 12.596351 41 H 11.226103 9.504233 12.161903 10.585118 11.875160 42 H 9.192545 8.548008 10.311987 9.739930 10.566396 43 H 2.918969 4.322939 4.254899 5.323129 5.299482 44 H 9.622532 8.174588 10.336501 8.997654 10.053751 45 H 1.084893 3.405040 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795050 0.000000 33 H 8.375644 3.252962 0.000000 34 H 10.008988 2.605516 1.778923 0.000000 35 H 8.273434 3.059628 4.266718 4.747886 0.000000 36 H 10.001511 2.495852 4.718874 4.526875 1.776025 37 H 9.047397 2.476031 4.855840 4.878032 1.774296 38 H 8.729648 4.034592 2.598105 3.460080 3.490686 39 H 10.546904 4.319927 4.529528 4.581902 3.540352 40 H 13.954418 4.494532 6.149403 4.651212 6.434442 41 H 13.020486 5.807070 6.601173 6.116758 5.550741 42 H 11.839114 4.907537 3.584445 2.546366 6.838151 43 H 6.633718 5.144526 4.666044 5.396509 5.930009 44 H 11.033624 6.968098 4.765887 5.189772 7.119253 45 H 4.581220 6.840293 5.920877 7.093345 6.713332 46 H 4.596591 5.578239 4.518532 6.038790 3.823273 47 H 2.676191 8.953784 7.720515 9.141054 8.206133 48 H 2.676153 8.052308 6.726695 8.371827 6.088252 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822067 0.000000 39 H 3.174315 4.711906 2.413977 0.000000 40 H 4.929041 6.135530 6.056555 4.951112 0.000000 41 H 4.523038 6.289803 4.769811 2.498563 4.300578 42 H 6.410178 7.181038 4.505611 5.348148 4.682228 43 H 6.816212 5.593058 6.662758 8.345199 9.357187 44 H 7.267648 8.338406 3.663386 4.659112 7.148413 45 H 8.007999 6.736608 7.464746 9.317926 11.190500 46 H 5.532223 4.920522 4.403418 6.025998 9.500983 47 H 9.741801 8.530495 8.831852 10.759914 13.294361 48 H 7.851299 7.199922 6.471382 8.093540 11.928985 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484700 7.616168 0.000000 44 H 5.801609 4.167719 9.289873 0.000000 45 H 11.662308 9.219338 2.255150 10.080861 0.000000 46 H 8.488836 8.010688 4.795832 7.443702 4.298394 47 H 13.211268 11.115100 4.702438 11.253920 2.452105 48 H 10.531218 10.157236 6.345182 8.983287 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8708840051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2828 855. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2272. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1485 494. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000002 -0.000001578 -0.000001044 2 9 0.000000035 -0.000000410 -0.000000307 3 9 -0.000000293 0.000001993 -0.000000043 4 8 0.000000021 0.000000809 0.000000281 5 7 0.000000422 0.000000073 0.000001241 6 7 -0.000000331 -0.000000474 -0.000000622 7 7 0.000000382 0.000000601 0.000001580 8 7 0.000000604 0.000000024 0.000002532 9 7 0.000000059 -0.000000569 0.000000083 10 6 0.000000104 0.000000195 0.000000003 11 6 -0.000000236 0.000000087 -0.000000776 12 6 0.000000270 -0.000000442 0.000000647 13 6 -0.000000037 0.000000784 0.000000080 14 6 -0.000000479 0.000000687 -0.000001349 15 6 0.000000017 -0.000000479 -0.000000906 16 6 -0.000000303 0.000000348 -0.000000247 17 6 -0.000000328 0.000001574 0.000000063 18 6 -0.000000019 -0.000001055 -0.000000731 19 6 -0.000000287 0.000000796 -0.000000361 20 6 -0.000000397 0.000001940 0.000000246 21 6 0.000000297 -0.000000376 0.000001944 22 6 0.000000050 -0.000001779 -0.000000851 23 6 -0.000000276 0.000001578 0.000000010 24 6 0.000000046 -0.000000942 -0.000000585 25 6 0.000000796 0.000000322 0.000002387 26 6 0.000000170 -0.000001583 -0.000000634 27 6 -0.000000019 -0.000000194 -0.000000333 28 6 0.000000160 -0.000001478 -0.000000554 29 6 0.000000007 -0.000000090 -0.000000101 30 6 0.000000031 -0.000000754 -0.000000233 31 6 0.000000161 -0.000000603 -0.000000106 32 1 -0.000000238 -0.000000346 -0.000001015 33 1 0.000000276 -0.000000678 0.000000635 34 1 0.000000228 -0.000000842 0.000000396 35 1 -0.000000495 0.000000992 -0.000001083 36 1 -0.000000589 0.000001098 -0.000001326 37 1 -0.000000610 0.000000463 -0.000001894 38 1 0.000000046 0.000000912 0.000000859 39 1 -0.000000240 0.000001861 0.000000368 40 1 -0.000000172 0.000000479 -0.000000430 41 1 -0.000000387 0.000002611 0.000000340 42 1 0.000000569 -0.000000775 0.000001544 43 1 0.000000185 -0.000002331 -0.000001006 44 1 0.000000602 0.000000967 0.000002866 45 1 0.000000173 -0.000002189 -0.000000878 46 1 -0.000000115 0.000000285 -0.000000188 47 1 0.000000211 -0.000001992 -0.000000605 48 1 -0.000000067 0.000000478 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002866 RMS 0.000000899 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 0.000000046 Search for a local minimum. Step number 28 out of a maximum of 288 All quantities 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 28 DE= 3.68D-11 DEPred=-1.77D-12 R=-2.08D+01 Trust test=-2.08D+01 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00104 0.00214 0.00300 0.00336 0.00500 Eigenvalues --- 0.00637 0.00936 0.01284 0.01496 0.01530 Eigenvalues --- 0.01767 0.01812 0.01946 0.02034 0.02052 Eigenvalues --- 0.02116 0.02124 0.02159 0.02165 0.02168 Eigenvalues --- 0.02184 0.02188 0.02201 0.02207 0.02229 Eigenvalues --- 0.02237 0.02263 0.02270 0.02278 0.02458 Eigenvalues --- 0.02500 0.02750 0.02923 0.04123 0.04578 Eigenvalues --- 0.04863 0.04915 0.05351 0.05490 0.05572 Eigenvalues --- 0.05603 0.05757 0.06377 0.06656 0.07251 Eigenvalues --- 0.07620 0.08523 0.08625 0.09576 0.12441 Eigenvalues --- 0.15255 0.15545 0.15876 0.15991 0.15995 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16010 0.16023 0.16054 0.16713 0.17553 Eigenvalues --- 0.18169 0.19528 0.20580 0.22074 0.22350 Eigenvalues --- 0.22965 0.23196 0.23365 0.23518 0.23732 Eigenvalues --- 0.23999 0.24160 0.24644 0.24896 0.24967 Eigenvalues --- 0.25038 0.25063 0.25389 0.25750 0.25861 Eigenvalues --- 0.25968 0.27556 0.28536 0.29481 0.30393 Eigenvalues --- 0.31184 0.32357 0.33731 0.34450 0.34461 Eigenvalues --- 0.34627 0.34656 0.34812 0.34967 0.35406 Eigenvalues --- 0.35419 0.35428 0.35435 0.35500 0.35527 Eigenvalues --- 0.35584 0.35750 0.35815 0.35857 0.35935 Eigenvalues --- 0.36087 0.41214 0.41438 0.42071 0.42223 Eigenvalues --- 0.43151 0.44010 0.45100 0.45188 0.46365 Eigenvalues --- 0.46626 0.47030 0.47163 0.47363 0.47712 Eigenvalues --- 0.47931 0.48132 0.48708 0.49565 0.51677 Eigenvalues --- 0.53565 0.54609 0.55172 0.56989 0.58451 Eigenvalues --- 0.61386 0.63341 1.25595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.55552207D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04286876D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 -0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89922 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 -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 0.000356 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.947039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595303 2.560102 2 9 0 -3.572670 -1.272250 1.666718 3 9 0 -6.950206 -1.307326 -1.571070 4 8 0 -0.926173 0.488283 -1.189492 5 7 0 -2.337242 2.045235 0.855957 6 7 0 1.552296 -0.731093 0.280559 7 7 0 -2.056180 2.825216 -0.211357 8 7 0 -3.813782 3.660744 0.926642 9 7 0 8.536331 1.812222 -1.368956 10 6 0 -1.598768 -0.113591 -0.111400 11 6 0 -0.842051 -1.436832 0.230537 12 6 0 -1.565811 0.843146 1.104093 13 6 0 -3.049142 -0.441386 -0.492666 14 6 0 -0.675954 -2.318602 -1.010133 15 6 0 0.497081 -1.198520 0.876672 16 6 0 -3.964460 -0.998944 0.401763 17 6 0 -3.519975 -0.193056 -1.784363 18 6 0 2.634596 -0.650796 1.128937 19 6 0 -5.275869 -1.299030 0.071126 20 6 0 -4.827796 -0.476999 -2.166571 21 6 0 -3.386773 2.555518 1.518532 22 6 0 2.388950 -1.078351 2.411136 23 6 0 -5.685240 -1.026165 -1.225824 24 6 0 3.909275 -0.131163 0.612461 25 6 0 -2.971896 3.777371 -0.126810 26 6 0 5.071616 -0.109715 1.399180 27 6 0 3.974862 0.359457 -0.700555 28 6 0 6.261755 0.388684 0.895828 29 6 0 5.160099 0.859925 -1.215732 30 6 0 6.313196 0.878180 -0.418286 31 6 0 7.538590 1.392824 -0.942205 32 1 0 -1.464043 -1.965961 0.958906 33 1 0 -0.528803 1.131601 1.293854 34 1 0 -1.974405 0.369043 1.996209 35 1 0 -0.042108 -1.822173 -1.746413 36 1 0 -1.646869 -2.529400 -1.465632 37 1 0 -0.212389 -3.269223 -0.733903 38 1 0 -1.187104 1.430079 -1.201684 39 1 0 -2.826932 0.228599 -2.503492 40 1 0 -5.949626 -1.729862 0.802066 41 1 0 -5.179902 -0.279710 -3.172799 42 1 0 -3.793320 2.101921 2.411735 43 1 0 3.058312 -1.114283 3.258710 44 1 0 -3.024263 4.579913 -0.849858 45 1 0 5.054350 -0.489730 2.415193 46 1 0 3.078593 0.343235 -1.310225 47 1 0 7.153848 0.399473 1.512836 48 1 0 5.198788 1.238042 -2.231843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439097 0.000000 3 F 8.755116 4.678916 0.000000 4 O 4.610430 4.273331 6.297522 0.000000 5 N 5.076686 3.631711 6.197545 2.932419 0.000000 6 N 2.562273 5.336624 8.720843 3.129015 4.813272 7 N 5.930686 4.755642 6.548146 2.773972 1.351490 8 N 7.158666 4.994024 6.384155 4.783390 2.189757 9 N 9.352237 12.859128 15.798900 9.556359 11.101311 10 C 3.861747 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673156 2.969668 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916887 4.080605 6.379935 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307639 16 C 5.231487 1.352148 3.591915 3.738332 3.481545 17 C 6.260155 3.616268 3.612973 2.746981 3.657882 18 C 2.537916 6.261435 9.979454 4.399056 5.662356 19 C 6.538941 2.333991 2.345268 4.868624 4.520574 20 C 7.406454 4.111189 2.355565 4.136317 4.658348 21 C 5.961513 3.835144 6.096331 4.202548 1.341979 22 C 1.712090 6.011045 10.155306 5.138959 5.874713 23 C 7.499631 3.590307 1.341039 4.994356 4.997639 24 C 3.978994 7.641533 11.139098 5.197336 6.619288 25 C 7.073819 5.392249 6.615662 4.016513 2.090194 26 C 4.702538 8.726210 12.441096 6.559901 7.734990 27 C 4.976473 8.076613 11.085715 4.927047 6.716192 28 C 6.077492 10.003444 13.546880 7.484971 8.757197 29 C 6.293999 9.440123 12.307832 6.097664 7.868098 30 C 6.766618 10.329662 13.491596 7.290763 8.821325 31 C 8.191202 11.720460 14.751661 8.516546 10.059378 32 H 2.768308 2.329923 6.077217 3.305788 4.106430 33 H 3.272561 3.896493 7.442485 2.595914 2.072904 34 H 3.416608 2.314489 6.347778 3.355846 2.059476 35 H 4.387103 4.941330 6.929475 2.535732 5.195845 36 H 4.784281 3.885968 5.443341 3.114814 5.176261 37 H 3.821648 4.587195 7.067394 3.851740 5.940211 38 H 5.206645 4.606651 6.390866 0.977350 2.436211 39 H 6.469807 4.494366 4.497763 2.325278 3.850437 40 H 6.940891 2.570400 2.609880 5.841366 5.225283 41 H 8.361934 5.195118 2.599135 4.755789 5.451326 42 H 5.869995 3.462481 6.119774 4.877828 2.131624 43 H 2.446470 6.821240 11.114607 6.183109 6.698341 44 H 8.006804 6.393882 7.112858 4.610724 3.131517 45 H 4.433280 8.694712 12.675493 7.051023 7.968243 46 H 4.908832 7.463998 10.167064 4.009210 6.076217 47 H 6.775794 10.857095 14.537812 8.520399 9.655092 48 H 7.117698 9.921634 12.430349 6.258097 8.183998 6 7 8 9 10 6 N 0.000000 7 N 5.090227 0.000000 8 N 6.964226 2.254399 0.000000 9 N 7.613547 10.703619 12.696932 0.000000 10 C 3.234833 2.975870 4.497713 10.392806 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588736 2.428883 3.608839 10.445494 1.547209 13 C 4.674937 3.425755 4.407559 11.835109 1.535057 14 C 3.025089 5.385344 7.024930 10.102408 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524584 4.317597 4.691576 12.934754 2.577534 17 C 5.502846 3.704998 4.720979 12.228991 2.548756 18 C 1.377523 5.990194 7.759632 6.865595 4.443917 19 C 6.854943 5.239809 5.241083 14.231324 3.867771 20 C 6.838025 4.733851 5.264704 13.582217 3.844791 21 C 6.060428 2.199030 1.324460 12.290259 3.602469 22 C 2.315154 6.471049 7.945856 7.773982 4.816206 23 C 7.398525 5.388168 5.486581 14.502758 4.332896 24 C 2.454675 6.708614 8.609465 5.395591 5.555432 25 C 6.400039 1.323738 1.353564 11.740699 4.126173 26 C 3.744735 7.874841 9.663848 4.833288 6.839290 27 C 2.832086 6.533969 8.614479 4.833662 5.624609 28 C 4.879700 8.737883 10.593573 3.511325 7.940694 29 C 4.217400 7.546245 9.641830 3.511309 6.917338 30 C 5.073885 8.595360 10.588067 2.592014 7.979784 31 C 6.468531 9.728591 11.726568 1.163399 9.297894 32 H 3.329167 4.967446 6.097715 10.940799 2.143590 33 H 2.971089 2.732557 4.162030 9.472615 2.161034 34 H 4.073251 3.303456 3.919512 11.130259 2.194551 35 H 2.800213 5.292551 7.171689 9.324211 2.831202 36 H 4.064203 5.514766 6.981144 11.070528 2.769908 37 H 3.253513 6.388646 7.984477 10.137282 3.502508 38 H 3.791044 1.918970 4.050318 9.732379 1.934193 39 H 5.277270 3.548290 4.951698 11.529040 2.710643 40 H 7.586062 6.077391 5.799653 15.069925 4.730404 41 H 7.579704 5.307385 5.847980 13.991607 4.714263 42 H 6.414319 3.228223 2.153102 12.899528 4.011330 43 H 3.359212 7.329327 8.687065 7.745218 5.835017 44 H 7.101375 2.103291 2.150387 11.898610 4.960478 45 H 4.108443 8.273286 9.903837 5.634089 7.126649 46 H 2.452419 5.808066 7.969584 5.652280 4.850111 47 H 5.845860 9.678930 11.457243 3.494545 8.916819 48 H 4.846294 7.696496 9.852509 3.494774 7.247756 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633983 4.922276 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438822 4.406865 2.451882 4.834032 5.829747 20 C 4.749061 4.804225 2.442711 4.686859 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587008 6.197632 4.757829 2.438891 23 C 5.074063 5.088470 2.797945 5.177824 6.532326 24 C 4.942240 5.582790 7.052455 5.333107 3.584987 25 C 5.643744 3.478775 4.235295 6.573621 6.148192 26 C 6.172392 6.711964 8.344807 6.611999 4.731267 27 C 5.224580 5.847202 7.072567 5.375679 4.124306 28 C 7.364725 7.843514 9.450384 7.687256 5.979219 29 C 6.587305 7.114755 8.343133 6.648670 5.509908 30 C 7.548364 8.024812 9.455166 7.708302 6.310055 31 C 8.922859 9.347706 10.754835 9.014324 7.720508 32 H 1.094245 2.814696 2.635134 2.150012 2.107542 33 H 2.797430 1.092979 3.466707 4.151375 2.579911 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189388 3.538461 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703355 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653089 4.950883 40 H 5.147799 5.092094 3.427727 5.607343 6.468997 41 H 5.633701 5.710889 3.427738 5.396272 7.033531 42 H 5.098077 2.873367 3.931636 6.400639 5.626444 43 H 4.948404 5.464103 7.199070 5.798116 3.498729 44 H 6.490804 4.461887 5.034049 7.289016 6.983628 45 H 6.359030 6.879104 8.609563 6.921995 4.861907 46 H 4.573186 5.258263 6.231627 4.612164 3.718029 47 H 8.303656 8.740502 10.432166 8.663666 6.875379 48 H 7.050532 7.552762 8.594974 6.975306 6.140502 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824631 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391799 8.159527 2.425654 0.000000 21 C 3.770290 4.299014 6.832943 4.530033 4.985248 22 C 6.664060 7.300778 1.373746 8.017094 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806558 1.470228 9.274903 9.174914 25 C 4.906909 4.337299 7.253848 5.578289 5.069976 26 C 9.134343 9.162823 2.510949 10.499935 10.528430 27 C 8.129771 7.592924 2.482733 9.429851 8.963016 28 C 10.331751 10.158942 3.780362 11.689537 11.537151 29 C 9.451415 8.762179 3.762700 10.734361 10.121734 30 C 10.479803 9.985237 4.273612 11.801957 11.358464 31 C 11.825690 11.203397 5.702207 13.133289 12.566735 32 H 2.738177 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634726 5.471532 5.748346 34 H 2.893780 4.122798 4.799492 4.169901 5.117262 35 H 4.547220 3.840705 4.099330 5.565014 4.988871 36 H 3.346743 3.011414 5.347139 4.128568 3.849930 37 H 4.530114 4.637498 4.293211 5.492591 5.581311 38 H 4.023046 2.901098 4.936317 5.077999 4.221681 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699276 4.790499 7.109229 4.386669 5.355545 43 H 7.582531 8.339970 2.220425 8.924875 9.593254 44 H 5.794322 4.888790 7.956044 6.362382 5.528004 45 H 9.254843 9.552138 2.745106 10.623702 10.892637 46 H 7.371359 6.637282 2.671094 8.625671 7.994817 47 H 11.260853 11.187185 4.655543 12.627799 12.564475 48 H 9.793115 8.846757 4.630079 11.020837 10.172415 21 22 23 24 25 21 C 0.000000 22 C 6.881912 0.000000 23 C 5.063881 8.855662 0.000000 24 C 7.827613 2.538461 9.809946 0.000000 25 C 2.090980 7.665368 5.625302 7.948186 0.000000 26 C 8.869163 3.026385 11.110377 1.403718 9.062900 27 C 7.996293 3.776907 9.773097 1.403218 7.763296 28 C 9.908432 4.409871 12.216133 2.425840 9.888847 29 C 9.132373 4.958865 11.008124 2.426748 8.707845 30 C 10.032652 5.218557 12.175430 2.803577 9.731556 31 C 11.259246 6.623473 13.446249 4.232192 10.808387 32 H 4.945083 4.212170 4.845077 5.688502 6.036411 33 H 3.200939 3.826942 6.131360 4.664269 3.871316 34 H 2.646437 4.615840 5.108659 6.064871 4.137499 35 H 6.403969 4.873246 5.722724 4.902778 6.523929 36 H 6.147267 5.781238 4.315746 6.398496 6.582059 37 H 7.005553 4.632295 5.935098 5.352405 7.591964 38 H 3.674878 5.668584 5.125128 5.630424 3.138569 39 H 4.680240 7.284717 3.372950 7.430685 4.273571 40 H 5.044405 8.517360 2.162736 9.989481 6.329242 41 H 5.767357 9.439580 2.145524 9.847000 5.532923 42 H 1.081130 6.952309 5.157143 8.219125 3.150568 43 H 7.618056 1.080610 9.826928 2.948440 8.470739 44 H 3.136696 8.482506 6.216933 8.509205 1.081487 45 H 9.018320 2.729624 11.352689 2.165551 9.438779 46 H 7.395743 4.042900 8.870577 2.147512 7.057065 47 H 10.758868 5.069039 13.205108 3.408739 10.799505 48 H 9.461126 5.900688 11.162472 3.409931 8.811324 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522894 8.394714 33 H 5.737303 4.985666 6.842662 6.223779 7.057519 34 H 7.087458 6.531953 8.309366 7.839558 8.647157 35 H 6.243192 4.689283 7.183872 5.876923 7.031765 36 H 7.694158 6.366687 8.754316 7.608205 8.721879 37 H 6.515616 5.540894 7.612546 6.793059 7.738464 38 H 6.950326 5.295588 7.808301 6.372774 7.561270 39 H 8.816596 7.037905 9.704908 8.114773 9.397445 40 H 11.155680 10.252736 12.394147 11.584666 12.596346 41 H 11.226109 9.504222 12.161908 10.585107 11.875157 42 H 9.192589 8.547934 10.312017 9.739855 10.566372 43 H 2.918972 4.322933 4.254899 5.323123 5.299478 44 H 9.622580 8.174491 10.336536 8.997553 10.053717 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375620 3.252961 0.000000 34 H 10.008970 2.605515 1.778923 0.000000 35 H 8.273448 3.059628 4.266717 4.747886 0.000000 36 H 10.001524 2.495851 4.718873 4.526875 1.776026 37 H 9.047417 2.476031 4.855838 4.878031 1.774296 38 H 8.729631 4.034592 2.598107 3.460081 3.490685 39 H 10.546899 4.319926 4.529530 4.581903 3.540350 40 H 13.954412 4.494530 6.149403 4.651211 6.434441 41 H 13.020482 5.807068 6.601175 6.116758 5.550738 42 H 11.839084 4.907536 3.584446 2.546366 6.838150 43 H 6.633714 5.144526 4.666053 5.396518 5.930006 44 H 11.033582 6.968098 4.765887 5.189772 7.119253 45 H 4.581221 6.840283 5.920955 7.093408 6.713290 46 H 4.596591 5.578251 4.518412 6.038705 3.823353 47 H 2.676191 8.953779 7.720562 9.141093 8.206108 48 H 2.676153 8.052318 6.726601 8.371755 6.088313 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822066 0.000000 39 H 3.174313 4.711904 2.413979 0.000000 40 H 4.929040 6.135529 6.056555 4.951112 0.000000 41 H 4.523035 6.289800 4.769812 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348150 4.682228 43 H 6.816208 5.593050 6.662766 8.345202 9.357189 44 H 7.267650 8.338406 3.663386 4.659118 7.148417 45 H 8.007959 6.736537 7.464798 9.317943 11.190514 46 H 5.532285 4.920627 4.403315 6.025965 9.500960 47 H 9.741776 8.530452 8.831888 10.759928 13.294371 48 H 7.851352 7.200007 6.471300 8.093513 11.928965 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484703 7.616180 0.000000 44 H 5.801618 4.167719 9.289883 0.000000 45 H 11.662319 9.219432 2.255161 10.080964 0.000000 46 H 8.488815 8.010565 4.795825 7.443537 4.298394 47 H 13.211277 11.115162 4.702440 11.253993 2.452106 48 H 10.531200 10.157121 6.345174 8.983127 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711368572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000001 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2807. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2451 753. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2807. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 2531 2037. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001566 -0.000001033 2 9 -0.000000027 -0.000000380 -0.000000399 3 9 -0.000000403 0.000001980 -0.000000073 4 8 -0.000000187 0.000000894 0.000000323 5 7 0.000000431 -0.000000251 0.000001392 6 7 -0.000000153 -0.000000435 -0.000000631 7 7 0.000000345 0.000000421 0.000001798 8 7 0.000000613 0.000000045 0.000002460 9 7 0.000000121 -0.000000561 0.000000056 10 6 -0.000000031 0.000000323 0.000000069 11 6 -0.000000218 0.000000038 -0.000000774 12 6 0.000000200 -0.000000403 0.000000562 13 6 -0.000000163 0.000000764 0.000000029 14 6 -0.000000458 0.000000655 -0.000001325 15 6 -0.000000067 -0.000000614 -0.000000882 16 6 -0.000000086 0.000000404 -0.000000251 17 6 -0.000000240 0.000001570 0.000000235 18 6 0.000000080 -0.000001040 -0.000000693 19 6 -0.000000203 0.000000780 -0.000000229 20 6 -0.000000283 0.000002007 0.000000150 21 6 0.000000582 -0.000000279 0.000001697 22 6 0.000000052 -0.000001754 -0.000000941 23 6 -0.000000333 0.000001563 -0.000000035 24 6 0.000000030 -0.000000939 -0.000000522 25 6 0.000000566 0.000000597 0.000002373 26 6 0.000000092 -0.000001599 -0.000000679 27 6 -0.000000044 -0.000000224 -0.000000283 28 6 0.000000118 -0.000001455 -0.000000509 29 6 0.000000005 -0.000000135 -0.000000142 30 6 0.000000085 -0.000000749 -0.000000233 31 6 0.000000091 -0.000000615 -0.000000072 32 1 -0.000000197 -0.000000319 -0.000001031 33 1 0.000000300 -0.000000660 0.000000629 34 1 0.000000255 -0.000000845 0.000000355 35 1 -0.000000501 0.000000990 -0.000001076 36 1 -0.000000564 0.000001084 -0.000001333 37 1 -0.000000609 0.000000438 -0.000001917 38 1 0.000000100 0.000000842 0.000000883 39 1 -0.000000240 0.000001883 0.000000366 40 1 -0.000000198 0.000000461 -0.000000405 41 1 -0.000000403 0.000002615 0.000000327 42 1 0.000000581 -0.000000785 0.000001516 43 1 0.000000179 -0.000002335 -0.000001032 44 1 0.000000591 0.000000969 0.000002868 45 1 0.000000157 -0.000002128 -0.000000870 46 1 -0.000000107 0.000000254 -0.000000206 47 1 0.000000206 -0.000001961 -0.000000595 48 1 -0.000000067 0.000000455 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002868 RMS 0.000000895 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 0.000000032 Search for a local minimum. Step number 29 out of a maximum of 288 All quantities 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 29 DE= -5.96D-11 DEPred=-1.95D-11 R= 3.06D+00 Trust test= 3.06D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00109 0.00221 0.00289 0.00334 0.00501 Eigenvalues --- 0.00639 0.00939 0.01289 0.01495 0.01530 Eigenvalues --- 0.01769 0.01813 0.01947 0.02034 0.02051 Eigenvalues --- 0.02117 0.02123 0.02159 0.02165 0.02168 Eigenvalues --- 0.02184 0.02188 0.02201 0.02208 0.02229 Eigenvalues --- 0.02237 0.02263 0.02270 0.02278 0.02459 Eigenvalues --- 0.02500 0.02753 0.02918 0.04139 0.04573 Eigenvalues --- 0.04862 0.04916 0.05346 0.05481 0.05567 Eigenvalues --- 0.05603 0.05758 0.06385 0.06681 0.07243 Eigenvalues --- 0.07638 0.08532 0.08624 0.09586 0.12422 Eigenvalues --- 0.15247 0.15487 0.15855 0.15991 0.15995 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16010 0.16022 0.16055 0.16696 0.17557 Eigenvalues --- 0.18162 0.19523 0.20674 0.22072 0.22340 Eigenvalues --- 0.22964 0.23193 0.23361 0.23520 0.23741 Eigenvalues --- 0.24000 0.24154 0.24622 0.24885 0.24961 Eigenvalues --- 0.25034 0.25066 0.25382 0.25695 0.25796 Eigenvalues --- 0.25924 0.27517 0.28533 0.29447 0.30384 Eigenvalues --- 0.31247 0.32353 0.33730 0.34450 0.34461 Eigenvalues --- 0.34627 0.34648 0.34812 0.34956 0.35405 Eigenvalues --- 0.35418 0.35429 0.35437 0.35500 0.35528 Eigenvalues --- 0.35584 0.35745 0.35816 0.35858 0.35926 Eigenvalues --- 0.36077 0.41213 0.41436 0.42068 0.42221 Eigenvalues --- 0.43135 0.44002 0.45101 0.45186 0.46335 Eigenvalues --- 0.46602 0.47032 0.47162 0.47373 0.47720 Eigenvalues --- 0.47932 0.48132 0.48708 0.49554 0.51681 Eigenvalues --- 0.53577 0.54595 0.55166 0.56986 0.58452 Eigenvalues --- 0.61379 0.63372 1.25595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.52395612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47069 0.52931 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 0.00000 -0.00000 3.23538 R3 2.55519 0.00000 -0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 0.00000 -0.00000 1.84692 R7 2.55395 0.00000 -0.00000 0.00000 0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 -0.00000 0.00000 2.50150 R13 2.50287 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3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 D100 3.13776 0.00000 0.00000 -0.00000 0.00000 3.13776 D101 -3.13727 -0.00000 -0.00000 -0.00000 -0.00000 -3.13727 D102 0.00980 -0.00000 -0.00001 -0.00000 -0.00001 0.00979 D103 0.00348 0.00000 -0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 -0.00001 -0.00000 -0.00001 -3.13265 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D109 -0.00185 -0.00000 0.00000 -0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13437 0.00000 0.00000 -0.00000 0.00000 3.13437 D112 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 -0.00000 0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.745680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595298 2.560098 2 9 0 -3.572669 -1.272262 1.666710 3 9 0 -6.950204 -1.307321 -1.571079 4 8 0 -0.926174 0.488295 -1.189487 5 7 0 -2.337249 2.045230 0.855972 6 7 0 1.552298 -0.731093 0.280554 7 7 0 -2.056188 2.825219 -0.211338 8 7 0 -3.813793 3.660735 0.926666 9 7 0 8.536340 1.812199 -1.368965 10 6 0 -1.598769 -0.113588 -0.111399 11 6 0 -0.842049 -1.436829 0.230531 12 6 0 -1.565815 0.843142 1.104100 13 6 0 -3.049142 -0.441382 -0.492668 14 6 0 -0.675951 -2.318592 -1.010144 15 6 0 0.497082 -1.198518 0.876667 16 6 0 -3.964459 -0.998948 0.401758 17 6 0 -3.519975 -0.193045 -1.784363 18 6 0 2.634597 -0.650793 1.128935 19 6 0 -5.275867 -1.299034 0.071118 20 6 0 -4.827796 -0.476987 -2.166574 21 6 0 -3.386781 2.555507 1.518549 22 6 0 2.388949 -1.078345 2.411134 23 6 0 -5.685238 -1.026161 -1.225830 24 6 0 3.909277 -0.131163 0.612459 25 6 0 -2.971906 3.777371 -0.126785 26 6 0 5.071605 -0.109665 1.399196 27 6 0 3.974879 0.359403 -0.700577 28 6 0 6.261746 0.388728 0.895843 29 6 0 5.160118 0.859865 -1.215756 30 6 0 6.313201 0.878169 -0.418291 31 6 0 7.538598 1.392806 -0.942213 32 1 0 -1.464040 -1.965963 0.958897 33 1 0 -0.528807 1.131599 1.293863 34 1 0 -1.974408 0.369032 1.996213 35 1 0 -0.042106 -1.822158 -1.746422 36 1 0 -1.646866 -2.529389 -1.465645 37 1 0 -0.212385 -3.269214 -0.733919 38 1 0 -1.187107 1.430090 -1.201673 39 1 0 -2.826932 0.228617 -2.503489 40 1 0 -5.949624 -1.729873 0.802055 41 1 0 -5.179902 -0.279691 -3.172800 42 1 0 -3.793328 2.101904 2.411749 43 1 0 3.058310 -1.114279 3.258708 44 1 0 -3.024275 4.579919 -0.849828 45 1 0 5.054327 -0.489633 2.415227 46 1 0 3.078620 0.343144 -1.310261 47 1 0 7.153828 0.399557 1.512865 48 1 0 5.198819 1.237939 -2.231882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610425 4.273331 6.297522 0.000000 5 N 5.076676 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129018 4.813279 7 N 5.930676 4.755642 6.548143 2.773972 1.351490 8 N 7.158655 4.994024 6.384151 4.783390 2.189757 9 N 9.352238 12.859134 15.798902 9.556365 11.101332 10 C 3.861742 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673146 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916996 14 C 3.916891 4.080604 6.379935 2.823719 5.028444 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231484 1.352148 3.591915 3.738331 3.481544 17 C 6.260152 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261436 9.979455 4.399056 5.662358 19 C 6.538940 2.333992 2.345268 4.868624 4.520573 20 C 7.406452 4.111189 2.355565 4.136317 4.658346 21 C 5.961502 3.835143 6.096329 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138956 5.874708 23 C 7.499629 3.590307 1.341039 4.994355 4.997637 24 C 3.978994 7.641536 11.139099 5.197339 6.619295 25 C 7.073809 5.392248 6.615659 4.016513 2.090194 26 C 4.702538 8.726205 12.441093 6.559893 7.734971 27 C 4.976474 8.076624 11.085720 4.927065 6.716235 28 C 6.077493 10.003441 13.546878 7.484966 8.757185 29 C 6.293999 9.440134 12.307837 6.097680 7.868141 30 C 6.766618 10.329667 13.491598 7.290769 8.821341 31 C 8.191202 11.720466 14.751662 8.516552 10.059397 32 H 2.768308 2.329922 6.077219 3.305788 4.106429 33 H 3.272550 3.896493 7.442484 2.595914 2.072904 34 H 3.416598 2.314489 6.347777 3.355846 2.059476 35 H 4.387107 4.941329 6.929475 2.535733 5.195847 36 H 4.784285 3.885966 5.443341 3.114815 5.176260 37 H 3.821656 4.587193 7.067394 3.851741 5.940212 38 H 5.206637 4.606651 6.390866 0.977350 2.436211 39 H 6.469804 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570400 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869985 3.462480 6.119771 4.877827 2.131624 43 H 2.446470 6.821239 11.114606 6.183106 6.698335 44 H 8.006793 6.393881 7.112856 4.610724 3.131517 45 H 4.433281 8.694701 12.675488 7.051007 7.968199 46 H 4.908832 7.464016 10.167073 4.009244 6.076290 47 H 6.775795 10.857089 14.537808 8.520388 9.655065 48 H 7.117699 9.921650 12.430357 6.258123 8.184062 6 7 8 9 10 6 N 0.000000 7 N 5.090234 0.000000 8 N 6.964234 2.254399 0.000000 9 N 7.613546 10.703642 12.696960 0.000000 10 C 3.234836 2.975870 4.497713 10.392813 0.000000 11 C 2.496691 4.453587 5.941467 10.053295 1.562213 12 C 3.588742 2.428883 3.608839 10.445509 1.547208 13 C 4.674940 3.425754 4.407558 11.835114 1.535057 14 C 3.025087 5.385344 7.024930 10.102400 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317596 4.691575 12.934758 2.577534 17 C 5.502848 3.704996 4.720977 12.228994 2.548756 18 C 1.377523 5.990196 7.759634 6.865595 4.443918 19 C 6.854945 5.239807 5.241081 14.231328 3.867771 20 C 6.838026 4.733848 5.264701 13.582219 3.844791 21 C 6.060435 2.199029 1.324460 12.290283 3.602469 22 C 2.315154 6.471043 7.945850 7.773983 4.816203 23 C 7.398527 5.388166 5.486578 14.502761 4.332895 24 C 2.454675 6.708621 8.609473 5.395591 5.555434 25 C 6.400047 1.323738 1.353564 11.740725 4.126173 26 C 3.744736 7.874820 9.663824 4.833288 6.839283 27 C 2.832084 6.534016 8.614530 4.833662 5.624624 28 C 4.879700 8.737869 10.593558 3.511325 7.940689 29 C 4.217399 7.546293 9.641883 3.511309 6.917352 30 C 5.073885 8.595377 10.588087 2.592014 7.979789 31 C 6.468531 9.728612 11.726593 1.163399 9.297900 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971097 2.732557 4.162030 9.472632 2.161034 34 H 4.073257 3.303456 3.919512 11.130273 2.194551 35 H 2.800210 5.292553 7.171690 9.324203 2.831203 36 H 4.064201 5.514767 6.981143 11.070520 2.769908 37 H 3.253509 6.388647 7.984477 10.137269 3.502509 38 H 3.791049 1.918970 4.050318 9.732390 1.934193 39 H 5.277272 3.548287 4.951696 11.529043 2.710643 40 H 7.586064 6.077390 5.799652 15.069929 4.730404 41 H 7.579705 5.307382 5.847976 13.991608 4.714263 42 H 6.414326 3.228223 2.153102 12.899552 4.011329 43 H 3.359212 7.329321 8.687058 7.745221 5.835014 44 H 7.101382 2.103291 2.150387 11.898638 4.960478 45 H 4.108446 8.273240 9.903783 5.634089 7.126635 46 H 2.452414 5.808148 7.969668 5.652280 4.850138 47 H 5.845861 9.678899 11.457208 3.494545 8.916810 48 H 4.846291 7.696569 9.852590 3.494774 7.247777 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834031 5.829748 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439587 22 C 3.914446 4.587004 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177824 6.532326 24 C 4.942240 5.582796 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235294 6.573622 6.148192 26 C 6.172394 6.711949 8.344802 6.612010 4.731268 27 C 5.224577 5.847235 7.072578 5.375659 4.124305 28 C 7.364727 7.843505 9.450380 7.687263 5.979220 29 C 6.587302 7.114786 8.343144 6.648651 5.509907 30 C 7.548364 8.024824 9.455169 7.708296 6.310055 31 C 8.922858 9.347719 10.754840 9.014317 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167193 4.189389 3.538461 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733546 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607342 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400638 5.626444 43 H 4.948404 5.464098 7.199068 5.798118 3.498729 44 H 6.490804 4.461888 5.034048 7.289018 6.983629 45 H 6.359034 6.879071 8.609552 6.922018 4.861909 46 H 4.573181 5.258318 6.231646 4.612127 3.718026 47 H 8.303658 8.740482 10.432159 8.663680 6.875380 48 H 7.050528 7.552808 8.594990 6.975276 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770289 4.299012 6.832946 4.530032 4.985245 22 C 6.664059 7.300776 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274905 9.174915 25 C 4.906908 4.337297 7.253850 5.578288 5.069973 26 C 9.134339 9.162819 2.510949 10.499932 10.528427 27 C 8.129781 7.592933 2.482733 9.429859 8.963023 28 C 10.331749 10.158938 3.780363 11.689535 11.537148 29 C 9.451425 8.762188 3.762700 10.734369 10.121741 30 C 10.479807 9.985239 4.273612 11.801960 11.358466 31 C 11.825695 11.203400 5.702207 13.133292 12.566737 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139902 4.491909 3.634728 5.471532 5.748345 34 H 2.893779 4.122798 4.799495 4.169900 5.117261 35 H 4.547219 3.840706 4.099330 5.565013 4.988872 36 H 3.346741 3.011415 5.347139 4.128567 3.849931 37 H 4.530113 4.637499 4.293211 5.492590 5.581312 38 H 4.023046 2.901098 4.936317 5.077999 4.221681 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699274 4.790497 7.109231 4.386668 5.355543 43 H 7.582529 8.339969 2.220425 8.924874 9.593252 44 H 5.794322 4.888788 7.956046 6.362381 5.528001 45 H 9.254834 9.552129 2.745106 10.623694 10.892630 46 H 7.371376 6.637298 2.671093 8.625684 7.994829 47 H 11.260847 11.187178 4.655543 12.627793 12.564470 48 H 9.793129 8.846771 4.630079 11.020848 10.172425 21 22 23 24 25 21 C 0.000000 22 C 6.881906 0.000000 23 C 5.063878 8.855661 0.000000 24 C 7.827621 2.538461 9.809947 0.000000 25 C 2.090980 7.665362 5.625299 7.948195 0.000000 26 C 8.869141 3.026384 11.110374 1.403718 9.062876 27 C 7.996338 3.776908 9.773103 1.403218 7.763348 28 C 9.908419 4.409872 12.216130 2.425840 9.888832 29 C 9.132420 4.958867 11.008131 2.426748 8.707899 30 C 10.032670 5.218558 12.175432 2.803578 9.731576 31 C 11.259268 6.623474 13.446252 4.232192 10.808411 32 H 4.945082 4.212170 4.845078 5.688501 6.036411 33 H 3.200939 3.826936 6.131359 4.664276 3.871316 34 H 2.646437 4.615836 5.108658 6.064876 4.137499 35 H 6.403970 4.873248 5.722724 4.902776 6.523931 36 H 6.147266 5.781240 4.315745 6.398494 6.582059 37 H 7.005553 4.632300 5.935098 5.352401 7.591965 38 H 3.674878 5.668579 5.125128 5.630428 3.138569 39 H 4.680238 7.284715 3.372950 7.430685 4.273569 40 H 5.044403 8.517360 2.162736 9.989482 6.329241 41 H 5.767354 9.439579 2.145524 9.847000 5.532920 42 H 1.081130 6.952303 5.157140 8.219133 3.150568 43 H 7.618049 1.080610 9.826927 2.948440 8.470733 44 H 3.136696 8.482500 6.216931 8.509213 1.081487 45 H 9.018270 2.729622 11.352683 2.165551 9.438726 46 H 7.395818 4.042901 8.870589 2.147512 7.057152 47 H 10.758837 5.069038 13.205103 3.408739 10.799470 48 H 9.461197 5.900689 11.162481 3.409931 8.811407 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143535 8.076900 7.522890 8.394713 33 H 5.737285 4.985706 6.842652 6.223817 7.057534 34 H 7.087445 6.531982 8.309359 7.839587 8.647169 35 H 6.243203 4.689261 7.183879 5.876902 7.031758 36 H 7.694168 6.366668 8.754323 7.608187 8.721873 37 H 6.515634 5.540862 7.612558 6.793029 7.738455 38 H 6.950312 5.295618 7.808292 6.372803 7.561278 39 H 8.816591 7.037914 9.704904 8.114782 9.397447 40 H 11.155677 10.252743 12.394145 11.584674 12.596349 41 H 11.226105 9.504227 12.161905 10.585112 11.875158 42 H 9.192569 8.547977 10.312005 9.739899 10.566389 43 H 2.918971 4.322936 4.254899 5.323126 5.299481 44 H 9.622555 8.174545 10.336519 8.997610 10.053737 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252961 0.000000 34 H 10.008983 2.605514 1.778923 0.000000 35 H 8.273440 3.059628 4.266719 4.747886 0.000000 36 H 10.001517 2.495852 4.718874 4.526874 1.776025 37 H 9.047406 2.476030 4.855840 4.878031 1.774296 38 H 8.729641 4.034592 2.598106 3.460081 3.490687 39 H 10.546901 4.319928 4.529529 4.581903 3.540351 40 H 13.954416 4.494531 6.149403 4.651210 6.434440 41 H 13.020483 5.807070 6.601174 6.116757 5.550739 42 H 11.839105 4.907535 3.584446 2.546366 6.838151 43 H 6.633716 5.144526 4.666047 5.396514 5.930008 44 H 11.033608 6.968098 4.765887 5.189772 7.119255 45 H 4.581220 6.840288 5.920915 7.093377 6.713312 46 H 4.596591 5.578244 4.518479 6.038753 3.823310 47 H 2.676191 8.953781 7.720539 9.141075 8.206121 48 H 2.676153 8.052313 6.726655 8.371796 6.088280 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174315 4.711906 2.413978 0.000000 40 H 4.929038 6.135528 6.056555 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410175 7.181036 4.505611 5.348148 4.682226 43 H 6.816211 5.593055 6.662761 8.345200 9.357189 44 H 7.267650 8.338407 3.663386 4.659116 7.148416 45 H 8.007980 6.736575 7.464770 9.317933 11.190507 46 H 5.532252 4.920571 4.403371 6.025982 9.500972 47 H 9.741789 8.530475 8.831869 10.759920 13.294366 48 H 7.851323 7.199962 6.471345 8.093527 11.928976 41 42 43 44 45 41 H 0.000000 42 H 6.227500 0.000000 43 H 10.484701 7.616174 0.000000 44 H 5.801614 4.167719 9.289876 0.000000 45 H 11.662313 9.219385 2.255155 10.080909 0.000000 46 H 8.488825 8.010634 4.795828 7.443627 4.298394 47 H 13.211272 11.115133 4.702439 11.253956 2.452105 48 H 10.531209 10.157187 6.345179 8.983216 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709692730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 350 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 350 253. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000006 -0.000001581 -0.000001040 2 9 -0.000000038 -0.000000401 -0.000000390 3 9 -0.000000379 0.000001979 -0.000000064 4 8 -0.000000070 0.000000844 0.000000325 5 7 0.000000513 -0.000000185 0.000001259 6 7 -0.000000099 -0.000000398 -0.000000626 7 7 0.000000312 0.000000459 0.000001833 8 7 0.000000628 0.000000140 0.000002362 9 7 0.000000122 -0.000000537 0.000000055 10 6 -0.000000031 0.000000296 0.000000046 11 6 -0.000000217 0.000000011 -0.000000787 12 6 0.000000214 -0.000000359 0.000000597 13 6 -0.000000125 0.000000763 0.000000020 14 6 -0.000000487 0.000000683 -0.000001303 15 6 -0.000000108 -0.000000583 -0.000000831 16 6 -0.000000161 0.000000378 -0.000000215 17 6 -0.000000267 0.000001566 0.000000169 18 6 0.000000032 -0.000001056 -0.000000684 19 6 -0.000000215 0.000000784 -0.000000249 20 6 -0.000000325 0.000001980 0.000000194 21 6 0.000000550 -0.000000339 0.000001774 22 6 0.000000075 -0.000001737 -0.000000977 23 6 -0.000000304 0.000001583 -0.000000048 24 6 -0.000000006 -0.000000959 -0.000000576 25 6 0.000000585 0.000000503 0.000002407 26 6 0.000000120 -0.000001597 -0.000000672 27 6 -0.000000032 -0.000000207 -0.000000275 28 6 0.000000154 -0.000001497 -0.000000509 29 6 -0.000000049 -0.000000101 -0.000000123 30 6 0.000000054 -0.000000751 -0.000000226 31 6 0.000000122 -0.000000625 -0.000000083 32 1 -0.000000225 -0.000000320 -0.000001036 33 1 0.000000293 -0.000000655 0.000000637 34 1 0.000000252 -0.000000836 0.000000361 35 1 -0.000000477 0.000001008 -0.000001112 36 1 -0.000000571 0.000001094 -0.000001328 37 1 -0.000000602 0.000000451 -0.000001906 38 1 0.000000076 0.000000849 0.000000889 39 1 -0.000000246 0.000001864 0.000000371 40 1 -0.000000198 0.000000467 -0.000000411 41 1 -0.000000396 0.000002613 0.000000334 42 1 0.000000554 -0.000000805 0.000001577 43 1 0.000000158 -0.000002333 -0.000001034 44 1 0.000000594 0.000000946 0.000002886 45 1 0.000000167 -0.000002170 -0.000000880 46 1 -0.000000099 0.000000277 -0.000000190 47 1 0.000000206 -0.000001981 -0.000000605 48 1 -0.000000063 0.000000477 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002886 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000021 Search for a local minimum. Step number 30 out of a maximum of 288 All quantities 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 30 DE= 3.96D-11 DEPred=-1.75D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00105 0.00210 0.00299 0.00336 0.00500 Eigenvalues --- 0.00636 0.00936 0.01279 0.01496 0.01532 Eigenvalues --- 0.01768 0.01814 0.01948 0.02034 0.02052 Eigenvalues --- 0.02117 0.02124 0.02159 0.02165 0.02168 Eigenvalues --- 0.02184 0.02189 0.02201 0.02208 0.02229 Eigenvalues --- 0.02237 0.02263 0.02270 0.02279 0.02458 Eigenvalues --- 0.02500 0.02749 0.02921 0.04124 0.04584 Eigenvalues --- 0.04870 0.04915 0.05345 0.05487 0.05575 Eigenvalues --- 0.05603 0.05758 0.06376 0.06683 0.07243 Eigenvalues --- 0.07626 0.08522 0.08627 0.09584 0.12456 Eigenvalues --- 0.15255 0.15531 0.15858 0.15991 0.15995 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16010 0.16022 0.16054 0.16691 0.17556 Eigenvalues --- 0.18194 0.19572 0.20579 0.22072 0.22347 Eigenvalues --- 0.22965 0.23190 0.23360 0.23518 0.23745 Eigenvalues --- 0.24003 0.24160 0.24625 0.24888 0.24966 Eigenvalues --- 0.25038 0.25066 0.25399 0.25703 0.25819 Eigenvalues --- 0.26007 0.27528 0.28528 0.29447 0.30405 Eigenvalues --- 0.31263 0.32347 0.33730 0.34451 0.34460 Eigenvalues --- 0.34628 0.34653 0.34817 0.34956 0.35406 Eigenvalues --- 0.35418 0.35429 0.35440 0.35500 0.35528 Eigenvalues --- 0.35584 0.35746 0.35815 0.35856 0.35924 Eigenvalues --- 0.36084 0.41212 0.41436 0.42074 0.42224 Eigenvalues --- 0.43152 0.44023 0.45100 0.45189 0.46332 Eigenvalues --- 0.46598 0.47036 0.47156 0.47376 0.47723 Eigenvalues --- 0.47934 0.48133 0.48707 0.49526 0.51669 Eigenvalues --- 0.53582 0.54589 0.55181 0.56985 0.58450 Eigenvalues --- 0.61379 0.63357 1.25595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-8.78695105D-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: 0.63847 0.36153 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 -0.00000 0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 -0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 -0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 -0.00000 0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 -0.00000 0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 0.00000 0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 -0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 -0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 0.00000 2.04864 R47 2.65178 0.00000 -0.00000 0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 -0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 -0.00000 0.00000 -0.00000 1.95691 A7 1.79345 0.00000 -0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 -0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 -0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 -0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 -0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 0.00000 1.92548 A15 1.94227 -0.00000 -0.00000 0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 -0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 -0.00000 0.00000 0.00000 1.94563 A26 1.90543 -0.00000 -0.00000 0.00000 0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 -0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 -0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 -0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 -0.00000 0.00000 0.00000 1.91991 A33 1.89927 0.00000 0.00000 -0.00000 0.00000 1.89927 A34 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 -0.00000 0.00000 -0.00000 0.00000 1.98159 A37 2.10868 -0.00000 -0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 -0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 -0.00000 0.00000 -0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 -0.00000 0.00000 0.00000 2.09197 A45 2.00005 -0.00000 0.00000 -0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 -0.00000 0.00000 2.07766 A47 2.20547 0.00000 -0.00000 0.00000 -0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 0.00000 -0.00000 0.00000 0.00000 2.12408 A51 2.06651 0.00000 0.00000 -0.00000 0.00000 2.06651 A52 2.12108 -0.00000 -0.00000 0.00000 -0.00000 2.12108 A53 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 -0.00000 0.00000 0.00000 1.92709 A55 2.14416 0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 0.00000 -0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 -0.00000 0.00000 -0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 -0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 -0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 0.00000 2.08493 A62 2.12926 0.00000 -0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 -0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 -0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 -0.00000 0.00000 0.00000 2.12300 A68 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 -0.00000 -0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 -0.00000 0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 -0.00000 0.00000 2.07155 A72 2.11072 0.00000 -0.00000 0.00000 -0.00000 2.11072 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.467734D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595306 2.560097 2 9 0 -3.572669 -1.272256 1.666715 3 9 0 -6.950207 -1.307319 -1.571071 4 8 0 -0.926174 0.488288 -1.189491 5 7 0 -2.337243 2.045232 0.855964 6 7 0 1.552297 -0.731094 0.280555 7 7 0 -2.056183 2.825215 -0.211349 8 7 0 -3.813784 3.660740 0.926655 9 7 0 8.536334 1.812215 -1.368958 10 6 0 -1.598768 -0.113591 -0.111400 11 6 0 -0.842050 -1.436832 0.230532 12 6 0 -1.565811 0.843142 1.104095 13 6 0 -3.049143 -0.441384 -0.492667 14 6 0 -0.675953 -2.318598 -1.010141 15 6 0 0.497081 -1.198522 0.876668 16 6 0 -3.964459 -0.998945 0.401761 17 6 0 -3.519976 -0.193050 -1.784362 18 6 0 2.634597 -0.650796 1.128935 19 6 0 -5.275869 -1.299030 0.071124 20 6 0 -4.827798 -0.476991 -2.166571 21 6 0 -3.386772 2.555513 1.518542 22 6 0 2.388949 -1.078352 2.411133 23 6 0 -5.685241 -1.026160 -1.225825 24 6 0 3.909276 -0.131163 0.612460 25 6 0 -2.971899 3.777370 -0.126798 26 6 0 5.071608 -0.109683 1.399191 27 6 0 3.974872 0.359424 -0.700568 28 6 0 6.261748 0.388714 0.895839 29 6 0 5.160109 0.859890 -1.215745 30 6 0 6.313197 0.878177 -0.418287 31 6 0 7.538593 1.392819 -0.942207 32 1 0 -1.464041 -1.965964 0.958899 33 1 0 -0.528803 1.131598 1.293856 34 1 0 -1.974404 0.369036 1.996210 35 1 0 -0.042107 -1.822166 -1.746420 36 1 0 -1.646868 -2.529394 -1.465642 37 1 0 -0.212388 -3.269220 -0.733914 38 1 0 -1.187106 1.430083 -1.201679 39 1 0 -2.826933 0.228609 -2.503490 40 1 0 -5.949626 -1.729865 0.802063 41 1 0 -5.179904 -0.279697 -3.172797 42 1 0 -3.793318 2.101914 2.411745 43 1 0 3.058311 -1.114287 3.258707 44 1 0 -3.024269 4.579914 -0.849844 45 1 0 5.054334 -0.489669 2.415215 46 1 0 3.078609 0.343178 -1.310247 47 1 0 7.153833 0.399529 1.512856 48 1 0 5.198806 1.237981 -2.231865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439095 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610428 4.273331 6.297522 0.000000 5 N 5.076682 3.631710 6.197543 2.932418 0.000000 6 N 2.562273 5.336625 8.720845 3.129017 4.813273 7 N 5.930683 4.755641 6.548142 2.773971 1.351490 8 N 7.158661 4.994024 6.384153 4.783390 2.189757 9 N 9.352237 12.859130 15.798902 9.556362 11.101317 10 C 3.861745 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369626 2.393664 3.840773 12 C 3.673151 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916888 4.080606 6.379937 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023243 4.307640 16 C 5.231485 1.352149 3.591915 3.738331 3.481544 17 C 6.260154 3.616268 3.612973 2.746980 3.657880 18 C 2.537916 6.261434 9.979455 4.399057 5.662355 19 C 6.538940 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136316 4.658346 21 C 5.961508 3.835144 6.096331 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138959 5.874710 23 C 7.499630 3.590307 1.341039 4.994355 4.997637 24 C 3.978994 7.641534 11.139099 5.197338 6.619289 25 C 7.073816 5.392248 6.615658 4.016512 2.090195 26 C 4.702538 8.726205 12.441094 6.559896 7.734974 27 C 4.976473 8.076619 11.085719 4.927058 6.716214 28 C 6.077493 10.003440 13.546879 7.484968 8.757185 29 C 6.293999 9.440129 12.307835 6.097674 7.868119 30 C 6.766618 10.329663 13.491598 7.290766 8.821329 31 C 8.191202 11.720462 14.751662 8.516549 10.059383 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272557 3.896493 7.442484 2.595914 2.072904 34 H 3.416603 2.314489 6.347778 3.355846 2.059477 35 H 4.387105 4.941331 6.929478 2.535733 5.195846 36 H 4.784283 3.885969 5.443343 3.114813 5.176260 37 H 3.821651 4.587196 7.067396 3.851740 5.940212 38 H 5.206642 4.606651 6.390865 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755788 5.451324 42 H 5.869990 3.462482 6.119775 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183109 6.698338 44 H 8.006800 6.393881 7.112853 4.610724 3.131517 45 H 4.433281 8.694704 12.675490 7.051013 7.968212 46 H 4.908832 7.464009 10.167071 4.009231 6.076258 47 H 6.775795 10.857089 14.537809 8.520392 9.655070 48 H 7.117699 9.921642 12.430355 6.258112 8.184032 6 7 8 9 10 6 N 0.000000 7 N 5.090230 0.000000 8 N 6.964228 2.254399 0.000000 9 N 7.613546 10.703628 12.696940 0.000000 10 C 3.234834 2.975869 4.497713 10.392809 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588738 2.428883 3.608840 10.445498 1.547208 13 C 4.674939 3.425752 4.407559 11.835111 1.535057 14 C 3.025089 5.385343 7.024930 10.102405 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317595 4.691576 12.934756 2.577534 17 C 5.502848 3.704995 4.720978 12.228993 2.548756 18 C 1.377523 5.990195 7.759631 6.865595 4.443917 19 C 6.854944 5.239806 5.241082 14.231325 3.867771 20 C 6.838026 4.733847 5.264702 13.582219 3.844791 21 C 6.060429 2.199029 1.324460 12.290265 3.602469 22 C 2.315154 6.471047 7.945852 7.773982 4.816205 23 C 7.398526 5.388164 5.486580 14.502760 4.332895 24 C 2.454675 6.708616 8.609465 5.395591 5.555432 25 C 6.400042 1.323738 1.353564 11.740708 4.126173 26 C 3.744736 7.874825 9.663827 4.833288 6.839285 27 C 2.832084 6.533995 8.614505 4.833662 5.624617 28 C 4.879700 8.737871 10.593557 3.511325 7.940690 29 C 4.217399 7.546270 9.641856 3.511309 6.917345 30 C 5.073885 8.595366 10.588072 2.592014 7.979786 31 C 6.468531 9.728599 11.726575 1.163399 9.297896 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971090 2.732558 4.162030 9.472619 2.161034 34 H 4.073252 3.303456 3.919512 11.130262 2.194551 35 H 2.800212 5.292551 7.171690 9.324208 2.831203 36 H 4.064203 5.514765 6.981144 11.070525 2.769908 37 H 3.253513 6.388646 7.984478 10.137278 3.502509 38 H 3.791047 1.918969 4.050318 9.732383 1.934193 39 H 5.277272 3.548286 4.951697 11.529042 2.710643 40 H 7.586063 6.077389 5.799652 15.069927 4.730404 41 H 7.579705 5.307381 5.847978 13.991609 4.714263 42 H 6.414320 3.228223 2.153102 12.899533 4.011330 43 H 3.359212 7.329326 8.687061 7.745220 5.835015 44 H 7.101378 2.103291 2.150387 11.898621 4.960478 45 H 4.108445 8.273255 9.903798 5.634089 7.126639 46 H 2.452416 5.808113 7.969632 5.652280 4.850127 47 H 5.845861 9.678907 11.457214 3.494545 8.916812 48 H 4.846292 7.696536 9.852552 3.494774 7.247767 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876086 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814345 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686861 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587005 6.197631 4.757831 2.438891 23 C 5.074064 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582791 7.052455 5.333107 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711951 8.344803 6.612007 4.731268 27 C 5.224578 5.847218 7.072573 5.375668 4.124305 28 C 7.364726 7.843504 9.450381 7.687262 5.979220 29 C 6.587303 7.114769 8.343139 6.648660 5.509908 30 C 7.548364 8.024815 9.455167 7.708300 6.310055 31 C 8.922859 9.347709 10.754837 9.014321 7.720507 32 H 1.094245 2.814697 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788216 3.750411 39 H 3.766740 3.870756 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607345 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626443 43 H 4.948404 5.464100 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034047 7.289016 6.983629 45 H 6.359033 6.879080 8.609555 6.922011 4.861908 46 H 4.573183 5.258294 6.231638 4.612142 3.718027 47 H 8.303657 8.740485 10.432161 8.663676 6.875380 48 H 7.050529 7.552786 8.594983 6.975289 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299013 6.832942 4.530033 4.985247 22 C 6.664059 7.300777 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806559 1.470228 9.274904 9.174915 25 C 4.906907 4.337297 7.253848 5.578287 5.069972 26 C 9.134340 9.162820 2.510949 10.499932 10.528428 27 C 8.129777 7.592930 2.482733 9.429856 8.963021 28 C 10.331748 10.158940 3.780363 11.689535 11.537150 29 C 9.451420 8.762185 3.762700 10.734365 10.121739 30 C 10.479804 9.985239 4.273612 11.801958 11.358466 31 C 11.825692 11.203399 5.702207 13.133290 12.566736 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748345 34 H 2.893780 4.122798 4.799491 4.169901 5.117262 35 H 4.547221 3.840707 4.099331 5.565016 4.988873 36 H 3.346744 3.011415 5.347139 4.128570 3.849932 37 H 4.530115 4.637499 4.293213 5.492592 5.581313 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790500 7.109226 4.386671 5.355546 43 H 7.582529 8.339970 2.220425 8.924874 9.593253 44 H 5.794320 4.888787 7.956045 6.362379 5.528000 45 H 9.254836 9.552132 2.745106 10.623696 10.892633 46 H 7.371369 6.637293 2.671093 8.625679 7.994826 47 H 11.260848 11.187181 4.655543 12.627794 12.564472 48 H 9.793123 8.846766 4.630079 11.020844 10.172422 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 5.063881 8.855661 0.000000 24 C 7.827613 2.538461 9.809947 0.000000 25 C 2.090980 7.665365 5.625299 7.948188 0.000000 26 C 8.869144 3.026384 11.110375 1.403718 9.062882 27 C 7.996315 3.776908 9.773101 1.403218 7.763324 28 C 9.908417 4.409871 12.216131 2.425840 9.888833 29 C 9.132395 4.958866 11.008129 2.426748 8.707873 30 C 10.032656 5.218558 12.175431 2.803577 9.731562 31 C 11.259251 6.623473 13.446251 4.232192 10.808395 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826939 6.131359 4.664269 3.871316 34 H 2.646437 4.615836 5.108659 6.064870 4.137499 35 H 6.403970 4.873247 5.722727 4.902778 6.523930 36 H 6.147268 5.781239 4.315748 6.398496 6.582058 37 H 7.005554 4.632298 5.935099 5.352405 7.591964 38 H 3.674878 5.668583 5.125127 5.630426 3.138568 39 H 4.680240 7.284717 3.372950 7.430686 4.273569 40 H 5.044405 8.517359 2.162736 9.989481 6.329240 41 H 5.767357 9.439580 2.145524 9.847001 5.532919 42 H 1.081130 6.952303 5.157144 8.219124 3.150568 43 H 7.618051 1.080610 9.826927 2.948440 8.470737 44 H 3.136696 8.482504 6.216929 8.509208 1.081487 45 H 9.018283 2.729623 11.352685 2.165551 9.438743 46 H 7.395785 4.042901 8.870585 2.147512 7.057115 47 H 10.758841 5.069039 13.205104 3.408739 10.799479 48 H 9.461163 5.900689 11.162478 3.409931 8.811369 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143536 8.076899 7.522891 8.394714 33 H 5.737288 4.985686 6.842651 6.223796 7.057522 34 H 7.087446 6.531967 8.309356 7.839571 8.647159 35 H 6.243200 4.689271 7.183878 5.876912 7.031762 36 H 7.694166 6.366676 8.754322 7.608195 8.721877 37 H 6.515630 5.540877 7.612557 6.793043 7.738462 38 H 6.950317 5.295605 7.808294 6.372790 7.561273 39 H 8.816593 7.037911 9.704906 8.114780 9.397446 40 H 11.155677 10.252740 12.394144 11.584670 12.596347 41 H 11.226107 9.504226 12.161907 10.585112 11.875158 42 H 9.192569 8.547955 10.312001 9.739875 10.566374 43 H 2.918971 4.322935 4.254899 5.323125 5.299480 44 H 9.622562 8.174521 10.336521 8.997583 10.053724 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375624 3.252962 0.000000 34 H 10.008973 2.605516 1.778923 0.000000 35 H 8.273445 3.059628 4.266717 4.747886 0.000000 36 H 10.001521 2.495852 4.718873 4.526875 1.776025 37 H 9.047414 2.476030 4.855839 4.878031 1.774296 38 H 8.729635 4.034592 2.598106 3.460081 3.490686 39 H 10.546901 4.319926 4.529529 4.581903 3.540352 40 H 13.954414 4.494531 6.149403 4.651211 6.434443 41 H 13.020484 5.807069 6.601174 6.116758 5.550741 42 H 11.839088 4.907538 3.584445 2.546366 6.838152 43 H 6.633715 5.144526 4.666050 5.396514 5.930007 44 H 11.033592 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840287 5.920926 7.093384 6.713305 46 H 4.596591 5.578246 4.518449 6.038731 3.823328 47 H 2.676191 8.953781 7.720543 9.141077 8.206118 48 H 2.676153 8.052315 6.726628 8.371776 6.088294 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929042 6.135530 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410179 7.181038 4.505611 5.348150 4.682229 43 H 6.816210 5.593053 6.662765 8.345202 9.357188 44 H 7.267648 8.338406 3.663385 4.659115 7.148414 45 H 8.007973 6.736563 7.464780 9.317938 11.190508 46 H 5.532265 4.920594 4.403348 6.025976 9.500968 47 H 9.741786 8.530470 8.831875 10.759924 13.294367 48 H 7.851336 7.199982 6.471326 8.093522 11.928971 41 42 43 44 45 41 H 0.000000 42 H 6.227504 0.000000 43 H 10.484702 7.616174 0.000000 44 H 5.801612 4.167719 9.289881 0.000000 45 H 11.662316 9.219396 2.255157 10.080928 0.000000 46 H 8.488823 8.010603 4.795827 7.443589 4.298394 47 H 13.211275 11.115135 4.702439 11.253965 2.452106 48 H 10.531207 10.157154 6.345177 8.983177 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711115650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 2531 2037. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 -0.000001568 -0.000001057 2 9 -0.000000003 -0.000000400 -0.000000387 3 9 -0.000000347 0.000001980 -0.000000054 4 8 -0.000000047 0.000000814 0.000000297 5 7 0.000000620 -0.000000050 0.000001080 6 7 -0.000000072 -0.000000399 -0.000000660 7 7 0.000000234 0.000000471 0.000001906 8 7 0.000000593 0.000000269 0.000002304 9 7 0.000000182 -0.000000519 0.000000030 10 6 0.000000027 0.000000329 0.000000024 11 6 -0.000000209 0.000000013 -0.000000776 12 6 0.000000180 -0.000000322 0.000000613 13 6 -0.000000086 0.000000752 0.000000038 14 6 -0.000000488 0.000000666 -0.000001312 15 6 -0.000000162 -0.000000580 -0.000000796 16 6 -0.000000200 0.000000351 -0.000000168 17 6 -0.000000318 0.000001571 0.000000095 18 6 0.000000031 -0.000001069 -0.000000620 19 6 -0.000000240 0.000000783 -0.000000292 20 6 -0.000000349 0.000001964 0.000000227 21 6 0.000000496 -0.000000465 0.000001853 22 6 0.000000072 -0.000001719 -0.000000988 23 6 -0.000000285 0.000001598 -0.000000066 24 6 -0.000000052 -0.000000961 -0.000000607 25 6 0.000000699 0.000000364 0.000002427 26 6 0.000000155 -0.000001573 -0.000000654 27 6 0.000000009 -0.000000203 -0.000000308 28 6 0.000000184 -0.000001427 -0.000000612 29 6 0.000000042 -0.000000124 -0.000000068 30 6 0.000000131 -0.000000722 -0.000000265 31 6 -0.000000117 -0.000000723 0.000000015 32 1 -0.000000236 -0.000000327 -0.000001022 33 1 0.000000292 -0.000000680 0.000000638 34 1 0.000000235 -0.000000853 0.000000385 35 1 -0.000000479 0.000001014 -0.000001109 36 1 -0.000000584 0.000001092 -0.000001339 37 1 -0.000000606 0.000000453 -0.000001903 38 1 0.000000068 0.000000884 0.000000871 39 1 -0.000000241 0.000001871 0.000000381 40 1 -0.000000188 0.000000466 -0.000000412 41 1 -0.000000387 0.000002615 0.000000348 42 1 0.000000516 -0.000000823 0.000001633 43 1 0.000000151 -0.000002335 -0.000001040 44 1 0.000000593 0.000000947 0.000002899 45 1 0.000000156 -0.000002150 -0.000000855 46 1 -0.000000096 0.000000252 -0.000000198 47 1 0.000000175 -0.000001963 -0.000000595 48 1 -0.000000068 0.000000436 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002899 RMS 0.000000896 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 0.000000039 Search for a local minimum. Step number 31 out of a maximum of 288 All quantities 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 31 DE= -5.91D-12 DEPred=-4.47D-12 R= 1.32D+00 Trust test= 1.32D+00 RLast= 3.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00106 0.00219 0.00301 0.00335 0.00499 Eigenvalues --- 0.00639 0.00939 0.01285 0.01496 0.01531 Eigenvalues --- 0.01767 0.01813 0.01947 0.02034 0.02052 Eigenvalues --- 0.02117 0.02123 0.02158 0.02165 0.02168 Eigenvalues --- 0.02184 0.02188 0.02201 0.02208 0.02229 Eigenvalues --- 0.02237 0.02263 0.02270 0.02278 0.02459 Eigenvalues --- 0.02500 0.02751 0.02920 0.04132 0.04572 Eigenvalues --- 0.04863 0.04915 0.05344 0.05478 0.05565 Eigenvalues --- 0.05602 0.05757 0.06386 0.06704 0.07242 Eigenvalues --- 0.07616 0.08528 0.08623 0.09591 0.12430 Eigenvalues --- 0.15255 0.15463 0.15842 0.15991 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16011 0.16020 0.16055 0.16668 0.17556 Eigenvalues --- 0.18171 0.19548 0.20664 0.22069 0.22338 Eigenvalues --- 0.22964 0.23190 0.23336 0.23518 0.23718 Eigenvalues --- 0.23998 0.24153 0.24624 0.24871 0.24958 Eigenvalues --- 0.25036 0.25064 0.25382 0.25665 0.25810 Eigenvalues --- 0.25963 0.27507 0.28521 0.29418 0.30419 Eigenvalues --- 0.31311 0.32343 0.33730 0.34451 0.34460 Eigenvalues --- 0.34625 0.34642 0.34815 0.34940 0.35404 Eigenvalues --- 0.35417 0.35429 0.35441 0.35499 0.35528 Eigenvalues --- 0.35584 0.35742 0.35815 0.35852 0.35924 Eigenvalues --- 0.36071 0.41219 0.41441 0.42065 0.42225 Eigenvalues --- 0.43155 0.44040 0.45101 0.45186 0.46325 Eigenvalues --- 0.46587 0.47042 0.47154 0.47384 0.47730 Eigenvalues --- 0.47934 0.48133 0.48706 0.49487 0.51652 Eigenvalues --- 0.53596 0.54577 0.55182 0.56983 0.58441 Eigenvalues --- 0.61371 0.63383 1.25597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.28203293D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05894964D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 0.00000 0.00000 2.95216 R17 2.92380 0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 -0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09793 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.941297D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763579 -1.595276 2.560099 2 9 0 -3.572672 -1.272284 1.666696 3 9 0 -6.950194 -1.307324 -1.571109 4 8 0 -0.926175 0.488317 -1.189471 5 7 0 -2.337266 2.045225 0.855998 6 7 0 1.552302 -0.731091 0.280550 7 7 0 -2.056207 2.825224 -0.211303 8 7 0 -3.813811 3.660728 0.926710 9 7 0 8.536356 1.812152 -1.368989 10 6 0 -1.598771 -0.113580 -0.111392 11 6 0 -0.842046 -1.436822 0.230527 12 6 0 -1.565828 0.843136 1.104117 13 6 0 -3.049141 -0.441377 -0.492671 14 6 0 -0.675945 -2.318574 -1.010155 15 6 0 0.497084 -1.198510 0.876664 16 6 0 -3.964459 -0.998957 0.401744 17 6 0 -3.519969 -0.193028 -1.784366 18 6 0 2.634599 -0.650784 1.128932 19 6 0 -5.275864 -1.299046 0.071096 20 6 0 -4.827787 -0.476972 -2.166585 21 6 0 -3.386798 2.555493 1.518582 22 6 0 2.388947 -1.078324 2.411135 23 6 0 -5.685231 -1.026161 -1.225851 24 6 0 3.909281 -0.131162 0.612454 25 6 0 -2.971925 3.777375 -0.126740 26 6 0 5.071591 -0.109595 1.399216 27 6 0 3.974904 0.359324 -0.700611 28 6 0 6.261735 0.388786 0.895857 29 6 0 5.160146 0.859773 -1.215795 30 6 0 6.313211 0.878145 -0.418307 31 6 0 7.538611 1.392770 -0.942233 32 1 0 -1.464035 -1.965963 0.958889 33 1 0 -0.528822 1.131596 1.293889 34 1 0 -1.974424 0.369016 1.996222 35 1 0 -0.042102 -1.822131 -1.746428 36 1 0 -1.646859 -2.529370 -1.465658 37 1 0 -0.212377 -3.269197 -0.733938 38 1 0 -1.187114 1.430111 -1.201650 39 1 0 -2.826926 0.228646 -2.503484 40 1 0 -5.949622 -1.729897 0.802025 41 1 0 -5.179890 -0.279666 -3.172810 42 1 0 -3.793344 2.101880 2.411777 43 1 0 3.058307 -1.114258 3.258710 44 1 0 -3.024296 4.579929 -0.849774 45 1 0 5.054295 -0.489494 2.415272 46 1 0 3.078659 0.343012 -1.310313 47 1 0 7.153802 0.399670 1.512899 48 1 0 5.198863 1.237784 -2.231944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439095 0.000000 3 F 8.755117 4.678916 0.000000 4 O 4.610412 4.273330 6.297522 0.000000 5 N 5.076656 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336633 8.720844 3.129020 4.813295 7 N 5.930656 4.755641 6.548140 2.773972 1.351490 8 N 7.158634 4.994029 6.384162 4.783394 2.189758 9 N 9.352238 12.859148 15.798899 9.556372 11.101375 10 C 3.861733 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089656 6.369625 2.393665 3.840773 12 C 3.673129 2.969667 6.385351 2.407405 1.449722 13 C 5.018737 2.372205 4.138974 2.420093 2.916996 14 C 3.916900 4.080598 6.379929 2.823722 5.028444 15 C 1.749970 4.146385 7.839986 3.023238 4.307642 16 C 5.231484 1.352149 3.591915 3.738331 3.481544 17 C 6.260149 3.616268 3.612973 2.746981 3.657879 18 C 2.537916 6.261443 9.979455 4.399051 5.662366 19 C 6.538942 2.333992 2.345268 4.868624 4.520573 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961482 3.835148 6.096337 4.202551 1.341979 22 C 1.712089 6.011049 10.155306 5.138945 5.874699 23 C 7.499631 3.590308 1.341039 4.994355 4.997637 24 C 3.978994 7.641545 11.139098 5.197338 6.619314 25 C 7.073788 5.392250 6.615661 4.016515 2.090194 26 C 4.702538 8.726206 12.441089 6.559877 7.734952 27 C 4.976474 8.076645 11.085722 4.927088 6.716307 28 C 6.077493 10.003445 13.546873 7.484954 8.757179 29 C 6.294000 9.440155 12.307838 6.097702 7.868214 30 C 6.766619 10.329679 13.491595 7.290773 8.821376 31 C 8.191203 11.720479 14.751659 8.516557 10.059436 32 H 2.768311 2.329921 6.077223 3.305788 4.106428 33 H 3.272525 3.896491 7.442483 2.595915 2.072904 34 H 3.416586 2.314486 6.347775 3.355846 2.059476 35 H 4.387113 4.941323 6.929466 2.535736 5.195849 36 H 4.784294 3.885957 5.443333 3.114820 5.176260 37 H 3.821673 4.587188 7.067388 3.851743 5.940212 38 H 5.206623 4.606650 6.390863 0.977350 2.436212 39 H 6.469798 4.494366 4.497763 2.325277 3.850434 40 H 6.940894 2.570400 2.609880 5.841365 5.225282 41 H 8.361931 5.195118 2.599136 4.755789 5.451323 42 H 5.869966 3.462488 6.119784 4.877831 2.131624 43 H 2.446470 6.821244 11.114608 6.183094 6.698325 44 H 8.006772 6.393882 7.112857 4.610727 3.131517 45 H 4.433281 8.694694 12.675482 7.050979 7.968143 46 H 4.908833 7.464045 10.167079 4.009290 6.076402 47 H 6.775795 10.857087 14.537800 8.520369 9.655037 48 H 7.117699 9.921676 12.430360 6.258157 8.184166 6 7 8 9 10 6 N 0.000000 7 N 5.090249 0.000000 8 N 6.964250 2.254399 0.000000 9 N 7.613545 10.703688 12.697011 0.000000 10 C 3.234842 2.975869 4.497717 10.392824 0.000000 11 C 2.496690 4.453587 5.941470 10.053293 1.562213 12 C 3.588759 2.428883 3.608840 10.445543 1.547208 13 C 4.674942 3.425751 4.407565 11.835120 1.535057 14 C 3.025080 5.385345 7.024934 10.102383 2.553700 15 C 1.298968 4.888088 6.496038 8.873384 2.558503 16 C 5.524589 4.317594 4.691583 12.934767 2.577534 17 C 5.502847 3.704993 4.720986 12.228993 2.548756 18 C 1.377523 5.990202 7.759640 6.865595 4.443919 19 C 6.854947 5.239804 5.241091 14.231332 3.867770 20 C 6.838025 4.733845 5.264711 13.582215 3.844791 21 C 6.060451 2.199029 1.324461 12.290330 3.602472 22 C 2.315154 6.471032 7.945838 7.773984 4.816198 23 C 7.398527 5.388162 5.486589 14.502760 4.332895 24 C 2.454674 6.708639 8.609491 5.395591 5.555439 25 C 6.400062 1.323738 1.353564 11.740776 4.126174 26 C 3.744738 7.874797 9.663797 4.833287 6.839275 27 C 2.832081 6.534094 8.614611 4.833661 5.624648 28 C 4.879701 8.737859 10.593545 3.511325 7.940685 29 C 4.217396 7.546373 9.641970 3.511309 6.917375 30 C 5.073884 8.595413 10.588127 2.592014 7.979798 31 C 6.468530 9.728654 11.726639 1.163399 9.297910 32 H 3.329165 4.967444 6.097716 10.940795 2.143591 33 H 2.971118 2.732560 4.162028 9.472673 2.161034 34 H 4.073275 3.303456 3.919511 11.130310 2.194551 35 H 2.800202 5.292555 7.171695 9.324184 2.831203 36 H 4.064195 5.514767 6.981147 11.070503 2.769909 37 H 3.253499 6.388648 7.984481 10.137244 3.502509 38 H 3.791057 1.918971 4.050322 9.732411 1.934193 39 H 5.277270 3.548283 4.951702 11.529039 2.710643 40 H 7.586067 6.077388 5.799661 15.069936 4.730403 41 H 7.579702 5.307378 5.847986 13.991599 4.714263 42 H 6.414342 3.228223 2.153102 12.899598 4.011333 43 H 3.359212 7.329309 8.687043 7.745224 5.835008 44 H 7.101396 2.103291 2.150387 11.898691 4.960479 45 H 4.108450 8.273179 9.903710 5.634088 7.126615 46 H 2.452408 5.808273 7.969796 5.652280 4.850179 47 H 5.845863 9.678866 11.457167 3.494545 8.916798 48 H 4.846287 7.696687 9.852718 3.494774 7.247810 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069807 0.000000 15 C 1.505840 2.911299 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814337 4.491184 17 C 3.574645 3.638081 1.397080 3.633982 4.922275 18 C 3.675874 4.458251 5.914250 4.279828 2.220949 19 C 4.438822 4.406864 2.451882 4.834025 5.829749 20 C 4.749062 4.804223 2.442711 4.686856 6.175454 21 C 4.906467 2.533748 3.624967 6.123705 5.439590 22 C 3.914446 4.586998 6.197628 4.757836 2.438891 23 C 5.074063 5.088468 2.797945 5.177818 6.532327 24 C 4.942239 5.582814 7.052459 5.333098 3.584987 25 C 5.643746 3.478775 4.235297 6.573624 6.148193 26 C 6.172396 6.711938 8.344795 6.612022 4.731270 27 C 5.224573 5.847292 7.072593 5.375626 4.124303 28 C 7.364728 7.843503 9.450375 7.687268 5.979221 29 C 6.587298 7.114843 8.343158 6.648619 5.509906 30 C 7.548362 8.024853 9.455174 7.708282 6.310055 31 C 8.922856 9.347751 10.754845 9.014301 7.720507 32 H 1.094245 2.814693 2.635138 2.150013 2.107542 33 H 2.797430 1.092979 3.466706 4.151378 2.579914 34 H 2.767853 1.089768 2.829549 4.236448 3.133512 35 H 2.167193 4.189392 3.538456 1.091014 2.749589 36 H 2.172195 4.240768 2.696815 1.092974 3.442986 37 H 2.164319 4.703356 4.012730 1.093103 2.717557 38 H 3.223275 2.409258 2.733544 3.788219 3.750408 39 H 3.766742 3.870755 2.131121 3.653092 4.950880 40 H 5.147799 5.092093 3.427726 5.607335 6.469000 41 H 5.633702 5.710887 3.427738 5.396271 7.033530 42 H 5.098080 2.873367 3.931643 6.400641 5.626448 43 H 4.948403 5.464091 7.199066 5.798123 3.498729 44 H 6.490806 4.461888 5.034050 7.289021 6.983629 45 H 6.359040 6.879031 8.609537 6.922047 4.861913 46 H 4.573174 5.258407 6.231672 4.612070 3.718022 47 H 8.303660 8.740464 10.432149 8.663695 6.875382 48 H 7.050522 7.552886 8.595011 6.975229 6.140497 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648127 6.824629 0.000000 19 C 1.385340 2.783735 8.007165 0.000000 20 C 2.759370 1.391798 8.159525 2.425654 0.000000 21 C 3.770297 4.299019 6.832954 4.530040 4.985253 22 C 6.664061 7.300772 1.373746 8.017096 8.567286 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924219 7.806557 1.470228 9.274908 9.174912 25 C 4.906910 4.337300 7.253855 5.578290 5.069976 26 C 9.134337 9.162809 2.510949 10.499930 10.528418 27 C 8.129796 7.592940 2.482733 9.429869 8.963026 28 C 10.331748 10.158929 3.780363 11.689534 11.537139 29 C 9.451440 8.762195 3.762700 10.734379 10.121743 30 C 10.479814 9.985238 4.273612 11.801964 11.358462 31 C 11.825702 11.203398 5.702207 13.133297 12.566732 32 H 2.738180 3.859484 4.307832 3.970264 4.827061 33 H 4.139901 4.491908 3.634738 5.471531 5.748345 34 H 2.893777 4.122796 4.799508 4.169898 5.117259 35 H 4.547213 3.840701 4.099327 5.565005 4.988865 36 H 3.346733 3.011414 5.347137 4.128558 3.849927 37 H 4.530108 4.637498 4.293209 5.492584 5.581309 38 H 4.023044 2.901094 4.936317 5.077997 4.221678 39 H 3.352811 1.084089 6.617862 3.867765 2.148219 40 H 2.152991 3.867117 8.657956 1.083438 3.411888 41 H 3.843448 2.165784 8.927987 3.401657 1.084156 42 H 3.699285 4.790506 7.109240 4.386680 5.355554 43 H 7.582532 8.339964 2.220426 8.924878 9.593250 44 H 5.794323 4.888790 7.956050 6.362383 5.528003 45 H 9.254824 9.552113 2.745107 10.623687 10.892618 46 H 7.371399 6.637315 2.671093 8.625700 7.994839 47 H 11.260842 11.187165 4.655543 12.627789 12.564457 48 H 9.793150 8.846784 4.630078 11.020862 10.172432 21 22 23 24 25 21 C 0.000000 22 C 6.881897 0.000000 23 C 5.063887 8.855661 0.000000 24 C 7.827640 2.538461 9.809947 0.000000 25 C 2.090980 7.665349 5.625302 7.948212 0.000000 26 C 8.869119 3.026383 11.110368 1.403718 9.062849 27 C 7.996413 3.776910 9.773109 1.403218 7.763429 28 C 9.908410 4.409871 12.216125 2.425841 9.888818 29 C 9.132498 4.958869 11.008135 2.426748 8.707986 30 C 10.032707 5.218560 12.175431 2.803578 9.731614 31 C 11.259311 6.623475 13.446251 4.232192 10.808457 32 H 4.945083 4.212172 4.845082 5.688501 6.036411 33 H 3.200936 3.826926 6.131358 4.664298 3.871316 34 H 2.646436 4.615837 5.108656 6.064898 4.137498 35 H 6.403974 4.873251 5.722716 4.902767 6.523935 36 H 6.147268 5.781245 4.315738 6.398488 6.582061 37 H 7.005555 4.632309 5.935093 5.352392 7.591967 38 H 3.674881 5.668569 5.125125 5.630434 3.138571 39 H 4.680244 7.284708 3.372950 7.430680 4.273571 40 H 5.044411 8.517365 2.162736 9.989487 6.329243 41 H 5.767362 9.439575 2.145524 9.846995 5.532922 42 H 1.081130 6.952296 5.157152 8.219153 3.150569 43 H 7.618038 1.080610 9.826928 2.948442 8.470717 44 H 3.136696 8.482486 6.216933 8.509230 1.081487 45 H 9.018207 2.729619 11.352675 2.165551 9.438656 46 H 7.395934 4.042904 8.870599 2.147511 7.057284 47 H 10.758804 5.069038 13.205095 3.408739 10.799429 48 H 9.461309 5.900692 11.162489 3.409931 8.811537 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452757 1.428615 32 H 6.808406 6.143530 8.076902 7.522885 8.394712 33 H 5.737271 4.985778 6.842650 6.223886 7.057569 34 H 7.087441 6.532037 8.309363 7.839642 8.647200 35 H 6.243213 4.689223 7.183884 5.876866 7.031743 36 H 7.694179 6.366637 8.754328 7.608156 8.721860 37 H 6.515654 5.540811 7.612568 6.792979 7.738435 38 H 6.950294 5.295664 7.808281 6.372848 7.561295 39 H 8.816577 7.037920 9.704891 8.114787 9.397442 40 H 11.155678 10.252754 12.394146 11.584685 12.596356 41 H 11.226094 9.504226 12.161894 10.585110 11.875150 42 H 9.192549 8.548048 10.311998 9.739973 10.566426 43 H 2.918969 4.322941 4.254899 5.323130 5.299483 44 H 9.622525 8.174629 10.336503 8.997701 10.053776 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397701 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410811 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795049 0.000000 33 H 8.375675 3.252956 0.000000 34 H 10.009017 2.605510 1.778923 0.000000 35 H 8.273423 3.059628 4.266724 4.747887 0.000000 36 H 10.001501 2.495853 4.718875 4.526871 1.776025 37 H 9.047382 2.476031 4.855842 4.878030 1.774296 38 H 8.729660 4.034592 2.598109 3.460082 3.490690 39 H 10.546897 4.319932 4.529529 4.581901 3.540348 40 H 13.954422 4.494533 6.149401 4.651208 6.434432 41 H 13.020475 5.807075 6.601173 6.116755 5.550732 42 H 11.839147 4.907536 3.584442 2.546364 6.838154 43 H 6.633719 5.144527 4.666035 5.396514 5.930011 44 H 11.033655 6.968098 4.765888 5.189771 7.119259 45 H 4.581220 6.840296 5.920865 7.093345 6.713340 46 H 4.596591 5.578236 4.518589 6.038833 3.823243 47 H 2.676191 8.953785 7.720518 9.141065 8.206135 48 H 2.676153 8.052305 6.726749 8.371869 6.088228 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994816 4.822070 0.000000 39 H 3.174318 4.711907 2.413974 0.000000 40 H 4.929027 6.135520 6.056553 4.951112 0.000000 41 H 4.523034 6.289799 4.769808 2.498563 4.300578 42 H 6.410178 7.181039 4.505614 5.348155 4.682238 43 H 6.816215 5.593065 6.662749 8.345192 9.357195 44 H 7.267653 8.338410 3.663388 4.659117 7.148418 45 H 8.008008 6.736624 7.464730 9.317914 11.190503 46 H 5.532200 4.920485 4.403454 6.025999 9.500988 47 H 9.741803 8.530502 8.831844 10.759903 13.294364 48 H 7.851277 7.199889 6.471414 8.093539 11.928990 41 42 43 44 45 41 H 0.000000 42 H 6.227511 0.000000 43 H 10.484698 7.616164 0.000000 44 H 5.801616 4.167719 9.289859 0.000000 45 H 11.662300 9.219325 2.255147 10.080835 0.000000 46 H 8.488830 8.010742 4.795834 7.443764 4.298394 47 H 13.211258 11.115103 4.702437 11.253910 2.452105 48 H 10.531210 10.157292 6.345184 8.983355 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623742 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8704365061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2249. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1485 494. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2249. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1643 1448. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000055 -0.000001625 -0.000000906 2 9 -0.000000147 -0.000000414 -0.000000456 3 9 -0.000000477 0.000001967 -0.000000098 4 8 -0.000000070 0.000000897 0.000000391 5 7 0.000000123 -0.000000173 0.000001716 6 7 -0.000000232 -0.000000387 -0.000000610 7 7 0.000000692 0.000000325 0.000001547 8 7 0.000000679 -0.000000363 0.000002570 9 7 0.000000051 -0.000000554 0.000000085 10 6 -0.000000071 -0.000000041 -0.000000032 11 6 -0.000000339 0.000000082 -0.000000933 12 6 0.000000250 -0.000000301 0.000000644 13 6 -0.000000283 0.000000785 0.000000002 14 6 -0.000000535 0.000000705 -0.000001392 15 6 0.000000078 -0.000000503 -0.000000864 16 6 -0.000000007 0.000000451 -0.000000300 17 6 -0.000000129 0.000001577 0.000000339 18 6 0.000000042 -0.000001030 -0.000000848 19 6 -0.000000162 0.000000771 -0.000000110 20 6 -0.000000280 0.000002014 0.000000138 21 6 0.000000567 -0.000000194 0.000001670 22 6 0.000000034 -0.000001822 -0.000000932 23 6 -0.000000340 0.000001537 -0.000000015 24 6 0.000000139 -0.000000948 -0.000000453 25 6 0.000000378 0.000000852 0.000002433 26 6 0.000000092 -0.000001568 -0.000000679 27 6 -0.000000086 -0.000000257 -0.000000247 28 6 0.000000058 -0.000001588 -0.000000405 29 6 -0.000000048 -0.000000041 -0.000000191 30 6 0.000000037 -0.000000743 -0.000000240 31 6 0.000000296 -0.000000559 -0.000000163 32 1 -0.000000202 -0.000000320 -0.000001070 33 1 0.000000299 -0.000000614 0.000000654 34 1 0.000000334 -0.000000791 0.000000302 35 1 -0.000000460 0.000000991 -0.000001105 36 1 -0.000000538 0.000001133 -0.000001235 37 1 -0.000000573 0.000000476 -0.000001864 38 1 0.000000130 0.000000809 0.000000906 39 1 -0.000000278 0.000001820 0.000000360 40 1 -0.000000235 0.000000464 -0.000000426 41 1 -0.000000437 0.000002609 0.000000298 42 1 0.000000671 -0.000000700 0.000001384 43 1 0.000000175 -0.000002317 -0.000001004 44 1 0.000000618 0.000000971 0.000002815 45 1 0.000000195 -0.000002187 -0.000000950 46 1 -0.000000134 0.000000300 -0.000000201 47 1 0.000000236 -0.000001999 -0.000000603 48 1 -0.000000054 0.000000502 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002815 RMS 0.000000902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000075 Search for a local minimum. Step number 32 out of a maximum of 288 All quantities 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 32 DE= 6.23D-11 DEPred=-1.94D-11 R=-3.21D+00 Trust test=-3.21D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00105 0.00207 0.00305 0.00337 0.00502 Eigenvalues --- 0.00631 0.00936 0.01271 0.01496 0.01536 Eigenvalues --- 0.01768 0.01815 0.01948 0.02034 0.02052 Eigenvalues --- 0.02117 0.02124 0.02159 0.02165 0.02168 Eigenvalues --- 0.02184 0.02189 0.02201 0.02209 0.02229 Eigenvalues --- 0.02237 0.02263 0.02270 0.02279 0.02458 Eigenvalues --- 0.02500 0.02748 0.02918 0.04118 0.04601 Eigenvalues --- 0.04874 0.04915 0.05342 0.05487 0.05577 Eigenvalues --- 0.05603 0.05758 0.06368 0.06701 0.07237 Eigenvalues --- 0.07589 0.08521 0.08628 0.09580 0.12459 Eigenvalues --- 0.15253 0.15499 0.15845 0.15991 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16010 0.16022 0.16055 0.16672 0.17556 Eigenvalues --- 0.18207 0.19592 0.20557 0.22070 0.22344 Eigenvalues --- 0.22964 0.23186 0.23338 0.23518 0.23746 Eigenvalues --- 0.24002 0.24174 0.24620 0.24897 0.24970 Eigenvalues --- 0.25040 0.25064 0.25412 0.25656 0.25809 Eigenvalues --- 0.26018 0.27514 0.28514 0.29435 0.30419 Eigenvalues --- 0.31361 0.32338 0.33730 0.34451 0.34460 Eigenvalues --- 0.34630 0.34658 0.34826 0.34946 0.35402 Eigenvalues --- 0.35417 0.35430 0.35445 0.35500 0.35530 Eigenvalues --- 0.35585 0.35747 0.35816 0.35861 0.35911 Eigenvalues --- 0.36076 0.41221 0.41437 0.42055 0.42221 Eigenvalues --- 0.43139 0.44006 0.45102 0.45188 0.46279 Eigenvalues --- 0.46580 0.47035 0.47164 0.47389 0.47732 Eigenvalues --- 0.47931 0.48133 0.48718 0.49454 0.51735 Eigenvalues --- 0.53581 0.54583 0.55174 0.56985 0.58448 Eigenvalues --- 0.61369 0.63371 1.25597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-9.04681886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36069 0.63931 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 -0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 -0.00000 0.00000 2.50150 R13 2.50287 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3.14087 D98 -0.00235 -0.00000 -0.00000 0.00000 -0.00000 -0.00235 D99 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 D100 3.13776 -0.00000 -0.00000 -0.00000 -0.00000 3.13776 D101 -3.13727 -0.00000 0.00000 -0.00000 0.00000 -3.13727 D102 0.00978 0.00000 0.00001 0.00000 0.00001 0.00979 D103 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00347 D104 -3.13266 0.00000 0.00001 0.00000 0.00001 -3.13265 D105 3.13799 -0.00000 -0.00000 -0.00000 -0.00000 3.13799 D106 -0.00158 0.00000 -0.00000 0.00000 -0.00000 -0.00158 D107 -0.00277 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D108 3.14085 0.00000 -0.00000 -0.00000 -0.00000 3.14085 D109 -0.00185 0.00000 -0.00000 0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13438 -0.00000 -0.00000 -0.00000 -0.00000 3.13437 D112 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 -0.00000 -0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 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 0.000038 0.000004 NO Predicted change in Energy=-3.893381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595295 2.560098 2 9 0 -3.572670 -1.272267 1.666708 3 9 0 -6.950202 -1.307320 -1.571084 4 8 0 -0.926174 0.488299 -1.189483 5 7 0 -2.337251 2.045229 0.855976 6 7 0 1.552299 -0.731093 0.280554 7 7 0 -2.056189 2.825220 -0.211331 8 7 0 -3.813798 3.660732 0.926670 9 7 0 8.536342 1.812192 -1.368970 10 6 0 -1.598769 -0.113586 -0.111397 11 6 0 -0.842048 -1.436828 0.230531 12 6 0 -1.565817 0.843141 1.104104 13 6 0 -3.049142 -0.441381 -0.492668 14 6 0 -0.675950 -2.318589 -1.010146 15 6 0 0.497082 -1.198517 0.876667 16 6 0 -3.964459 -0.998950 0.401756 17 6 0 -3.519974 -0.193041 -1.784363 18 6 0 2.634598 -0.650792 1.128934 19 6 0 -5.275867 -1.299036 0.071114 20 6 0 -4.827794 -0.476983 -2.166575 21 6 0 -3.386786 2.555503 1.518552 22 6 0 2.388949 -1.078342 2.411134 23 6 0 -5.685237 -1.026160 -1.225834 24 6 0 3.909278 -0.131163 0.612458 25 6 0 -2.971908 3.777371 -0.126779 26 6 0 5.071603 -0.109653 1.399200 27 6 0 3.974883 0.359389 -0.700583 28 6 0 6.261744 0.388738 0.895845 29 6 0 5.160122 0.859848 -1.215763 30 6 0 6.313203 0.878165 -0.418295 31 6 0 7.538599 1.392801 -0.942217 32 1 0 -1.464039 -1.965964 0.958896 33 1 0 -0.528810 1.131598 1.293869 34 1 0 -1.974412 0.369030 1.996216 35 1 0 -0.042105 -1.822152 -1.746422 36 1 0 -1.646865 -2.529385 -1.465646 37 1 0 -0.212383 -3.269210 -0.733922 38 1 0 -1.187107 1.430094 -1.201667 39 1 0 -2.826931 0.228624 -2.503487 40 1 0 -5.949624 -1.729877 0.802049 41 1 0 -5.179899 -0.279684 -3.172801 42 1 0 -3.793334 2.101898 2.411750 43 1 0 3.058311 -1.114277 3.258708 44 1 0 -3.024277 4.579920 -0.849820 45 1 0 5.054322 -0.489608 2.415235 46 1 0 3.078627 0.343120 -1.310270 47 1 0 7.153824 0.399577 1.512870 48 1 0 5.198826 1.237911 -2.231893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439095 0.000000 3 F 8.755116 4.678916 0.000000 4 O 4.610423 4.273331 6.297522 0.000000 5 N 5.076673 3.631711 6.197542 2.932418 0.000000 6 N 2.562273 5.336628 8.720845 3.129018 4.813281 7 N 5.930673 4.755644 6.548144 2.773971 1.351490 8 N 7.158653 4.994025 6.384149 4.783389 2.189757 9 N 9.352238 12.859136 15.798901 9.556365 11.101339 10 C 3.861741 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673144 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916995 14 C 3.916892 4.080603 6.379934 2.823719 5.028443 15 C 1.749970 4.146382 7.839986 3.023240 4.307640 16 C 5.231485 1.352149 3.591915 3.738332 3.481544 17 C 6.260152 3.616268 3.612973 2.746981 3.657879 18 C 2.537916 6.261438 9.979455 4.399055 5.662360 19 C 6.538941 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658345 21 C 5.961501 3.835144 6.096326 4.202547 1.341979 22 C 1.712090 6.011046 10.155306 5.138954 5.874707 23 C 7.499631 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641538 11.139099 5.197338 6.619299 25 C 7.073806 5.392250 6.615658 4.016512 2.090194 26 C 4.702538 8.726206 12.441093 6.559889 7.734968 27 C 4.976474 8.076628 11.085720 4.927069 6.716247 28 C 6.077493 10.003443 13.546877 7.484963 8.757184 29 C 6.293999 9.440138 12.307836 6.097683 7.868154 30 C 6.766619 10.329669 13.491597 7.290769 8.821347 31 C 8.191202 11.720468 14.751661 8.516552 10.059403 32 H 2.768309 2.329922 6.077220 3.305788 4.106429 33 H 3.272546 3.896493 7.442484 2.595914 2.072904 34 H 3.416598 2.314489 6.347777 3.355846 2.059476 35 H 4.387108 4.941328 6.929473 2.535733 5.195846 36 H 4.784286 3.885964 5.443340 3.114816 5.176260 37 H 3.821658 4.587192 7.067394 3.851741 5.940211 38 H 5.206634 4.606652 6.390866 0.977350 2.436210 39 H 6.469803 4.494366 4.497763 2.325277 3.850433 40 H 6.940892 2.570399 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451323 42 H 5.869985 3.462480 6.119768 4.877826 2.131624 43 H 2.446470 6.821241 11.114607 6.183104 6.698335 44 H 8.006790 6.393883 7.112855 4.610723 3.131517 45 H 4.433281 8.694701 12.675488 7.051001 7.968189 46 H 4.908832 7.464021 10.167074 4.009251 6.076309 47 H 6.775795 10.857089 14.537807 8.520384 9.655060 48 H 7.117699 9.921654 12.430357 6.258128 8.184080 6 7 8 9 10 6 N 0.000000 7 N 5.090235 0.000000 8 N 6.964236 2.254399 0.000000 9 N 7.613546 10.703647 12.696969 0.000000 10 C 3.234837 2.975870 4.497712 10.392814 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588746 2.428883 3.608839 10.445515 1.547208 13 C 4.674940 3.425754 4.407557 11.835114 1.535057 14 C 3.025085 5.385344 7.024929 10.102397 2.553699 15 C 1.298968 4.888087 6.496037 8.873384 2.558503 16 C 5.524586 4.317597 4.691575 12.934760 2.577534 17 C 5.502848 3.704996 4.720974 12.228993 2.548756 18 C 1.377523 5.990196 7.759637 6.865595 4.443918 19 C 6.854945 5.239808 5.241081 14.231328 3.867771 20 C 6.838026 4.733848 5.264698 13.582217 3.844791 21 C 6.060438 2.199029 1.324461 12.290292 3.602468 22 C 2.315154 6.471041 7.945850 7.773983 4.816203 23 C 7.398527 5.388166 5.486576 14.502760 4.332895 24 C 2.454674 6.708623 8.609477 5.395591 5.555435 25 C 6.400048 1.323738 1.353564 11.740732 4.126173 26 C 3.744737 7.874814 9.663821 4.833288 6.839282 27 C 2.832083 6.534028 8.614545 4.833661 5.624628 28 C 4.879701 8.737865 10.593557 3.511325 7.940688 29 C 4.217398 7.546305 9.641899 3.511309 6.917356 30 C 5.073885 8.595381 10.588095 2.592014 7.979790 31 C 6.468530 9.728617 11.726601 1.163399 9.297901 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971101 2.732557 4.162031 9.472640 2.161034 34 H 4.073261 3.303456 3.919512 11.130280 2.194551 35 H 2.800209 5.292552 7.171688 9.324199 2.831203 36 H 4.064200 5.514767 6.981141 11.070516 2.769908 37 H 3.253507 6.388647 7.984476 10.137264 3.502509 38 H 3.791049 1.918970 4.050317 9.732392 1.934193 39 H 5.277271 3.548286 4.951692 11.529041 2.710643 40 H 7.586065 6.077392 5.799651 15.069930 4.730404 41 H 7.579705 5.307382 5.847972 13.991605 4.714263 42 H 6.414330 3.228223 2.153102 12.899562 4.011329 43 H 3.359212 7.329319 8.687059 7.745222 5.835013 44 H 7.101383 2.103291 2.150387 11.898645 4.960478 45 H 4.108447 8.273228 9.903772 5.634089 7.126631 46 H 2.452413 5.808168 7.969690 5.652280 4.850145 47 H 5.845861 9.678892 11.457202 3.494545 8.916807 48 H 4.846290 7.696588 9.852612 3.494774 7.247782 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911297 3.876086 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814342 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458244 5.914250 4.279829 2.220949 19 C 4.438823 4.406865 2.451882 4.834030 5.829748 20 C 4.749062 4.804223 2.442711 4.686859 6.175455 21 C 4.906465 2.533748 3.624959 6.123701 5.439588 22 C 3.914446 4.587004 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177823 6.532327 24 C 4.942240 5.582800 7.052457 5.333103 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172394 6.711948 8.344801 6.612012 4.731268 27 C 5.224576 5.847245 7.072580 5.375653 4.124304 28 C 7.364727 7.843505 9.450379 7.687263 5.979220 29 C 6.587301 7.114796 8.343146 6.648645 5.509907 30 C 7.548363 8.024829 9.455170 7.708293 6.310055 31 C 8.922858 9.347725 10.754840 9.014313 7.720507 32 H 1.094245 2.814696 2.635136 2.150012 2.107542 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767853 1.089768 2.829550 4.236449 3.133508 35 H 2.167194 4.189390 3.538460 1.091014 2.749590 36 H 2.172194 4.240768 2.696818 1.092974 3.442986 37 H 2.164318 4.703356 4.012732 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788217 3.750409 39 H 3.766741 3.870756 2.131121 3.653092 4.950882 40 H 5.147800 5.092094 3.427727 5.607341 6.468998 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931633 6.400637 5.626446 43 H 4.948404 5.464098 7.199069 5.798119 3.498729 44 H 6.490804 4.461887 5.034048 7.289017 6.983628 45 H 6.359036 6.879064 8.609550 6.922024 4.861910 46 H 4.573180 5.258334 6.231650 4.612116 3.718025 47 H 8.303658 8.740479 10.432157 8.663682 6.875381 48 H 7.050527 7.552822 8.594993 6.975267 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648124 6.824631 0.000000 19 C 1.385340 2.783735 8.007163 0.000000 20 C 2.759370 1.391798 8.159527 2.425654 0.000000 21 C 3.770289 4.299009 6.832949 4.530030 4.985242 22 C 6.664060 7.300775 1.373746 8.017094 8.567289 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924215 7.806559 1.470228 9.274906 9.174914 25 C 4.906908 4.337296 7.253851 5.578288 5.069972 26 C 9.134339 9.162817 2.510949 10.499932 10.528425 27 C 8.129784 7.592934 2.482733 9.429861 8.963023 28 C 10.331749 10.158936 3.780363 11.689535 11.537146 29 C 9.451427 8.762189 3.762700 10.734370 10.121740 30 C 10.479808 9.985239 4.273612 11.801960 11.358465 31 C 11.825696 11.203399 5.702207 13.133293 12.566735 32 H 2.738179 3.859481 4.307832 3.970262 4.827057 33 H 4.139902 4.491908 3.634731 5.471532 5.748345 34 H 2.893779 4.122797 4.799498 4.169900 5.117260 35 H 4.547218 3.840705 4.099330 5.565012 4.988870 36 H 3.346740 3.011416 5.347138 4.128565 3.849931 37 H 4.530112 4.637499 4.293210 5.492589 5.581312 38 H 4.023046 2.901098 4.936316 5.078000 4.221681 39 H 3.352811 1.084089 6.617866 3.867765 2.148219 40 H 2.152991 3.867117 8.657953 1.083438 3.411888 41 H 3.843448 2.165784 8.927990 3.401657 1.084156 42 H 3.699273 4.790494 7.109235 4.386665 5.355539 43 H 7.582531 8.339968 2.220425 8.924876 9.593252 44 H 5.794322 4.888787 7.956046 6.362382 5.528000 45 H 9.254833 9.552126 2.745107 10.623694 10.892628 46 H 7.371380 6.637301 2.671093 8.625686 7.994831 47 H 11.260846 11.187175 4.655543 12.627793 12.564467 48 H 9.793133 8.846772 4.630078 11.020850 10.172425 21 22 23 24 25 21 C 0.000000 22 C 6.881907 0.000000 23 C 5.063876 8.855662 0.000000 24 C 7.827626 2.538461 9.809947 0.000000 25 C 2.090980 7.665360 5.625299 7.948197 0.000000 26 C 8.869139 3.026384 11.110373 1.403718 9.062871 27 C 7.996352 3.776909 9.773104 1.403218 7.763361 28 C 9.908419 4.409872 12.216129 2.425840 9.888829 29 C 9.132435 4.958867 11.008131 2.426748 8.707913 30 C 10.032678 5.218559 12.175432 2.803578 9.731581 31 C 11.259276 6.623474 13.446251 4.232192 10.808417 32 H 4.945082 4.212171 4.845079 5.688501 6.036411 33 H 3.200939 3.826936 6.131359 4.664281 3.871316 34 H 2.646437 4.615838 5.108657 6.064881 4.137499 35 H 6.403969 4.873249 5.722723 4.902774 6.523930 36 H 6.147264 5.781241 4.315744 6.398493 6.582058 37 H 7.005552 4.632301 5.935098 5.352399 7.591964 38 H 3.674877 5.668577 5.125128 5.630428 3.138568 39 H 4.680235 7.284714 3.372950 7.430684 4.273567 40 H 5.044403 8.517362 2.162736 9.989484 6.329242 41 H 5.767351 9.439579 2.145524 9.846999 5.532918 42 H 1.081130 6.952306 5.157137 8.219139 3.150568 43 H 7.618051 1.080610 9.826928 2.948441 8.470731 44 H 3.136696 8.482498 6.216931 8.509215 1.081487 45 H 9.018262 2.729622 11.352682 2.165551 9.438714 46 H 7.395839 4.042902 8.870590 2.147512 7.057174 47 H 10.758833 5.069038 13.205101 3.408739 10.799462 48 H 9.461217 5.900690 11.162482 3.409931 8.811428 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522889 8.394713 33 H 5.737283 4.985720 6.842652 6.223829 7.057540 34 H 7.087445 6.531993 8.309360 7.839597 8.647175 35 H 6.243204 4.689253 7.183880 5.876895 7.031755 36 H 7.694170 6.366662 8.754324 7.608181 8.721870 37 H 6.515637 5.540852 7.612559 6.793019 7.738451 38 H 6.950307 5.295625 7.808288 6.372809 7.561280 39 H 8.816588 7.037914 9.704901 8.114782 9.397445 40 H 11.155678 10.252745 12.394145 11.584675 12.596351 41 H 11.226103 9.504226 12.161902 10.585111 11.875155 42 H 9.192569 8.547992 10.312007 9.739914 10.566398 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622549 8.174558 10.336515 8.997624 10.053742 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410811 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375643 3.252960 0.000000 34 H 10.008990 2.605515 1.778923 0.000000 35 H 8.273436 3.059628 4.266720 4.747887 0.000000 36 H 10.001513 2.495852 4.718874 4.526874 1.776025 37 H 9.047401 2.476031 4.855840 4.878031 1.774296 38 H 8.729643 4.034592 2.598106 3.460081 3.490687 39 H 10.546899 4.319929 4.529529 4.581902 3.540351 40 H 13.954417 4.494532 6.149403 4.651210 6.434439 41 H 13.020481 5.807071 6.601173 6.116757 5.550738 42 H 11.839115 4.907535 3.584447 2.546366 6.838150 43 H 6.633717 5.144526 4.666046 5.396516 5.930008 44 H 11.033613 6.968098 4.765887 5.189772 7.119254 45 H 4.581220 6.840290 5.920906 7.093372 6.713317 46 H 4.596591 5.578242 4.518499 6.038767 3.823297 47 H 2.676191 8.953782 7.720536 9.141074 8.206123 48 H 2.676153 8.052311 6.726672 8.371810 6.088270 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994814 4.822068 0.000000 39 H 3.174316 4.711906 2.413978 0.000000 40 H 4.929036 6.135527 6.056555 4.951112 0.000000 41 H 4.523037 6.289802 4.769812 2.498563 4.300578 42 H 6.410173 7.181036 4.505610 5.348144 4.682224 43 H 6.816211 5.593056 6.662758 8.345199 9.357191 44 H 7.267649 8.338407 3.663385 4.659114 7.148417 45 H 8.007985 6.736584 7.464762 9.317930 11.190507 46 H 5.532242 4.920554 4.403384 6.025984 9.500975 47 H 9.741791 8.530480 8.831863 10.759917 13.294366 48 H 7.851315 7.199948 6.471356 8.093528 11.928978 41 42 43 44 45 41 H 0.000000 42 H 6.227496 0.000000 43 H 10.484701 7.616177 0.000000 44 H 5.801612 4.167719 9.289874 0.000000 45 H 11.662311 9.219378 2.255154 10.080895 0.000000 46 H 8.488826 8.010654 4.795829 7.443650 4.298394 47 H 13.211269 11.115131 4.702439 11.253946 2.452105 48 H 10.531208 10.157207 6.345180 8.983238 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709150324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3190. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1558 441. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3190. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3400 709. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000010 -0.000001580 -0.000001054 2 9 -0.000000027 -0.000000401 -0.000000368 3 9 -0.000000378 0.000001979 -0.000000063 4 8 -0.000000082 0.000000815 0.000000318 5 7 0.000000345 -0.000000126 0.000001411 6 7 -0.000000140 -0.000000419 -0.000000651 7 7 0.000000422 0.000000480 0.000001694 8 7 0.000000667 -0.000000003 0.000002496 9 7 0.000000083 -0.000000567 0.000000070 10 6 -0.000000048 0.000000316 0.000000056 11 6 -0.000000211 0.000000009 -0.000000807 12 6 0.000000255 -0.000000459 0.000000590 13 6 -0.000000116 0.000000767 0.000000001 14 6 -0.000000479 0.000000685 -0.000001331 15 6 -0.000000078 -0.000000563 -0.000000802 16 6 -0.000000144 0.000000394 -0.000000255 17 6 -0.000000234 0.000001563 0.000000211 18 6 -0.000000006 -0.000001051 -0.000000730 19 6 -0.000000231 0.000000775 -0.000000254 20 6 -0.000000318 0.000001986 0.000000183 21 6 0.000000489 -0.000000285 0.000001758 22 6 0.000000071 -0.000001752 -0.000000912 23 6 -0.000000318 0.000001573 -0.000000022 24 6 0.000000032 -0.000000949 -0.000000563 25 6 0.000000568 0.000000536 0.000002388 26 6 0.000000099 -0.000001585 -0.000000652 27 6 -0.000000049 -0.000000231 -0.000000284 28 6 0.000000138 -0.000001482 -0.000000476 29 6 -0.000000040 -0.000000119 -0.000000145 30 6 0.000000050 -0.000000746 -0.000000234 31 6 0.000000202 -0.000000584 -0.000000118 32 1 -0.000000217 -0.000000322 -0.000001025 33 1 0.000000295 -0.000000646 0.000000639 34 1 0.000000258 -0.000000820 0.000000347 35 1 -0.000000498 0.000000994 -0.000001084 36 1 -0.000000565 0.000001090 -0.000001328 37 1 -0.000000603 0.000000449 -0.000001905 38 1 0.000000078 0.000000876 0.000000873 39 1 -0.000000249 0.000001867 0.000000367 40 1 -0.000000195 0.000000468 -0.000000416 41 1 -0.000000402 0.000002615 0.000000324 42 1 0.000000586 -0.000000776 0.000001510 43 1 0.000000158 -0.000002332 -0.000001024 44 1 0.000000601 0.000000957 0.000002866 45 1 0.000000166 -0.000002163 -0.000000885 46 1 -0.000000104 0.000000269 -0.000000195 47 1 0.000000218 -0.000001973 -0.000000596 48 1 -0.000000061 0.000000470 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002866 RMS 0.000000895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000014 Search for a local minimum. Step number 33 out of a maximum of 288 All quantities 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 33 DE= -4.05D-11 DEPred=-3.89D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00108 0.00218 0.00293 0.00334 0.00500 Eigenvalues --- 0.00634 0.00940 0.01282 0.01495 0.01531 Eigenvalues --- 0.01768 0.01816 0.01949 0.02034 0.02052 Eigenvalues --- 0.02117 0.02124 0.02158 0.02166 0.02168 Eigenvalues --- 0.02184 0.02189 0.02201 0.02209 0.02229 Eigenvalues --- 0.02237 0.02263 0.02270 0.02279 0.02459 Eigenvalues --- 0.02500 0.02751 0.02917 0.04140 0.04581 Eigenvalues --- 0.04863 0.04917 0.05346 0.05477 0.05565 Eigenvalues --- 0.05602 0.05759 0.06378 0.06722 0.07236 Eigenvalues --- 0.07603 0.08533 0.08625 0.09589 0.12439 Eigenvalues --- 0.15258 0.15454 0.15831 0.15991 0.15996 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16010 0.16021 0.16056 0.16656 0.17559 Eigenvalues --- 0.18201 0.19591 0.20684 0.22068 0.22337 Eigenvalues --- 0.22964 0.23189 0.23347 0.23518 0.23715 Eigenvalues --- 0.24000 0.24167 0.24619 0.24877 0.24961 Eigenvalues --- 0.25036 0.25065 0.25393 0.25611 0.25807 Eigenvalues --- 0.25980 0.27493 0.28526 0.29400 0.30433 Eigenvalues --- 0.31371 0.32348 0.33728 0.34450 0.34460 Eigenvalues --- 0.34631 0.34651 0.34821 0.34931 0.35397 Eigenvalues --- 0.35416 0.35430 0.35443 0.35499 0.35530 Eigenvalues --- 0.35584 0.35746 0.35816 0.35858 0.35904 Eigenvalues --- 0.36055 0.41220 0.41437 0.42053 0.42224 Eigenvalues --- 0.43150 0.44031 0.45104 0.45188 0.46303 Eigenvalues --- 0.46576 0.47039 0.47164 0.47390 0.47735 Eigenvalues --- 0.47937 0.48133 0.48711 0.49431 0.51702 Eigenvalues --- 0.53590 0.54573 0.55180 0.56984 0.58441 Eigenvalues --- 0.61369 0.63427 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.66916301D-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: 0.90713 0.09287 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 -0.00000 0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 0.00000 1.84692 R7 2.55395 0.00000 -0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 -0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 -0.00000 0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 -0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 -0.00000 0.00000 0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 -0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 -0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 -0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 -0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 -0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R47 2.65178 0.00000 -0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 -0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 -0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 -0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 -0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 -0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 -0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 -0.00000 -0.00000 0.00000 -0.00000 1.91931 A13 1.90833 0.00000 -0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 0.00000 -0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 -0.00000 0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 -0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89922 -0.00000 0.00000 -0.00000 -0.00000 1.89922 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 -0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 -0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 -0.00000 0.00000 1.90543 A27 2.14799 0.00000 -0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 -0.00000 -0.00000 0.00000 0.00000 1.92604 A31 1.93093 0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 0.00000 0.00000 -0.00000 0.00000 1.91991 A33 1.89927 0.00000 -0.00000 0.00000 0.00000 1.89927 A34 1.89639 -0.00000 -0.00000 0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 -0.00000 0.00000 -0.00000 1.89053 A36 1.98159 0.00000 -0.00000 0.00000 0.00000 1.98159 A37 2.10868 -0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 -0.00000 -0.00000 0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 -0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 0.00000 -0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 -0.00000 0.00000 0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 0.00000 -0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 -0.00000 0.00000 0.00000 2.07766 A47 2.20547 -0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 -0.00000 -0.00000 0.00000 -0.00000 2.11041 A50 2.12408 0.00000 0.00000 -0.00000 0.00000 2.12408 A51 2.06651 0.00000 -0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 -0.00000 0.00000 -0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 -0.00000 0.00000 0.00000 1.92709 A55 2.14416 -0.00000 -0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 -0.00000 0.00000 -0.00000 1.92297 A58 2.10571 0.00000 -0.00000 -0.00000 -0.00000 2.10571 A59 2.25449 0.00000 0.00000 0.00000 0.00000 2.25449 A60 2.06900 0.00000 -0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 -0.00000 0.00000 -0.00000 0.00000 2.12519 A64 2.08611 0.00000 -0.00000 -0.00000 -0.00000 2.08611 A65 2.07189 0.00000 -0.00000 0.00000 -0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 0.00000 -0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10173 -0.00000 0.00000 0.00000 0.00000 2.10173 A71 2.07155 -0.00000 -0.00000 -0.00000 -0.00000 2.07155 A72 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A73 2.07413 -0.00000 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-0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.272657D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595297 2.560097 2 9 0 -3.572670 -1.272266 1.666708 3 9 0 -6.950203 -1.307319 -1.571083 4 8 0 -0.926174 0.488298 -1.189484 5 7 0 -2.337250 2.045229 0.855977 6 7 0 1.552299 -0.731093 0.280553 7 7 0 -2.056190 2.825219 -0.211331 8 7 0 -3.813796 3.660733 0.926674 9 7 0 8.536342 1.812192 -1.368969 10 6 0 -1.598769 -0.113587 -0.111397 11 6 0 -0.842048 -1.436829 0.230529 12 6 0 -1.565816 0.843140 1.104103 13 6 0 -3.049142 -0.441381 -0.492668 14 6 0 -0.675950 -2.318589 -1.010148 15 6 0 0.497082 -1.198518 0.876666 16 6 0 -3.964459 -0.998949 0.401756 17 6 0 -3.519974 -0.193041 -1.784363 18 6 0 2.634598 -0.650792 1.128934 19 6 0 -5.275867 -1.299035 0.071115 20 6 0 -4.827795 -0.476982 -2.166575 21 6 0 -3.386783 2.555503 1.518555 22 6 0 2.388949 -1.078344 2.411133 23 6 0 -5.685238 -1.026159 -1.225833 24 6 0 3.909278 -0.131163 0.612458 25 6 0 -2.971909 3.777371 -0.126777 26 6 0 5.071601 -0.109647 1.399202 27 6 0 3.974885 0.359384 -0.700585 28 6 0 6.261742 0.388744 0.895847 29 6 0 5.160124 0.859844 -1.215765 30 6 0 6.313203 0.878166 -0.418294 31 6 0 7.538599 1.392801 -0.942216 32 1 0 -1.464039 -1.965965 0.958894 33 1 0 -0.528809 1.131598 1.293868 34 1 0 -1.974410 0.369029 1.996215 35 1 0 -0.042105 -1.822152 -1.746424 36 1 0 -1.646865 -2.529385 -1.465649 37 1 0 -0.212384 -3.269211 -0.733925 38 1 0 -1.187108 1.430094 -1.201668 39 1 0 -2.826931 0.228623 -2.503487 40 1 0 -5.949624 -1.729876 0.802050 41 1 0 -5.179900 -0.279684 -3.172801 42 1 0 -3.793329 2.101899 2.411755 43 1 0 3.058310 -1.114279 3.258708 44 1 0 -3.024279 4.579919 -0.849818 45 1 0 5.054318 -0.489599 2.415238 46 1 0 3.078629 0.343111 -1.310273 47 1 0 7.153820 0.399587 1.512875 48 1 0 5.198829 1.237903 -2.231896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439095 0.000000 3 F 8.755116 4.678916 0.000000 4 O 4.610423 4.273331 6.297522 0.000000 5 N 5.076673 3.631710 6.197542 2.932418 0.000000 6 N 2.562273 5.336628 8.720845 3.129018 4.813281 7 N 5.930673 4.755642 6.548142 2.773971 1.351490 8 N 7.158652 4.994024 6.384151 4.783390 2.189757 9 N 9.352238 12.859136 15.798901 9.556366 11.101338 10 C 3.861741 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673144 2.969668 6.385352 2.407405 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916892 4.080604 6.379935 2.823719 5.028443 15 C 1.749970 4.146382 7.839986 3.023241 4.307640 16 C 5.231485 1.352149 3.591915 3.738332 3.481543 17 C 6.260152 3.616268 3.612973 2.746980 3.657879 18 C 2.537916 6.261437 9.979455 4.399055 5.662359 19 C 6.538940 2.333992 2.345268 4.868624 4.520573 20 C 7.406452 4.111189 2.355565 4.136317 4.658345 21 C 5.961499 3.835143 6.096329 4.202548 1.341979 22 C 1.712090 6.011045 10.155306 5.138954 5.874706 23 C 7.499630 3.590307 1.341039 4.994355 4.997637 24 C 3.978994 7.641538 11.139099 5.197338 6.619297 25 C 7.073806 5.392248 6.615657 4.016513 2.090194 26 C 4.702538 8.726205 12.441092 6.559889 7.734963 27 C 4.976474 8.076629 11.085721 4.927070 6.716250 28 C 6.077493 10.003441 13.546877 7.484963 8.757180 29 C 6.294000 9.440139 12.307837 6.097685 7.868155 30 C 6.766619 10.329669 13.491597 7.290769 8.821346 31 C 8.191203 11.720468 14.751662 8.516552 10.059402 32 H 2.768309 2.329923 6.077220 3.305788 4.106429 33 H 3.272547 3.896494 7.442484 2.595914 2.072904 34 H 3.416597 2.314489 6.347778 3.355846 2.059476 35 H 4.387108 4.941329 6.929474 2.535733 5.195846 36 H 4.784286 3.885966 5.443341 3.114815 5.176260 37 H 3.821659 4.587194 7.067395 3.851741 5.940212 38 H 5.206635 4.606651 6.390866 0.977350 2.436210 39 H 6.469803 4.494366 4.497763 2.325277 3.850434 40 H 6.940891 2.570399 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755788 5.451323 42 H 5.869982 3.462481 6.119772 4.877827 2.131624 43 H 2.446470 6.821240 11.114607 6.183104 6.698334 44 H 8.006791 6.393881 7.112853 4.610724 3.131517 45 H 4.433281 8.694699 12.675487 7.051000 7.968183 46 H 4.908832 7.464023 10.167075 4.009254 6.076314 47 H 6.775795 10.857087 14.537806 8.520383 9.655054 48 H 7.117699 9.921655 12.430358 6.258130 8.184084 6 7 8 9 10 6 N 0.000000 7 N 5.090236 0.000000 8 N 6.964236 2.254399 0.000000 9 N 7.613546 10.703648 12.696967 0.000000 10 C 3.234837 2.975870 4.497713 10.392814 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588745 2.428883 3.608839 10.445513 1.547208 13 C 4.674940 3.425753 4.407558 11.835115 1.535057 14 C 3.025086 5.385344 7.024930 10.102397 2.553699 15 C 1.298968 4.888088 6.496037 8.873384 2.558503 16 C 5.524586 4.317595 4.691575 12.934760 2.577534 17 C 5.502848 3.704995 4.720977 12.228993 2.548756 18 C 1.377523 5.990197 7.759635 6.865595 4.443918 19 C 6.854945 5.239806 5.241081 14.231328 3.867771 20 C 6.838026 4.733847 5.264700 13.582218 3.844791 21 C 6.060437 2.199029 1.324460 12.290290 3.602469 22 C 2.315154 6.471042 7.945848 7.773983 4.816203 23 C 7.398527 5.388164 5.486578 14.502760 4.332895 24 C 2.454675 6.708624 8.609476 5.395591 5.555435 25 C 6.400049 1.323738 1.353564 11.740733 4.126173 26 C 3.744737 7.874812 9.663815 4.833288 6.839280 27 C 2.832083 6.534032 8.614547 4.833662 5.624629 28 C 4.879701 8.737863 10.593551 3.511325 7.940687 29 C 4.217398 7.546309 9.641901 3.511309 6.917356 30 C 5.073885 8.595382 10.588093 2.592014 7.979790 31 C 6.468530 9.728618 11.726600 1.163399 9.297901 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971100 2.732558 4.162030 9.472638 2.161034 34 H 4.073259 3.303456 3.919512 11.130278 2.194551 35 H 2.800209 5.292552 7.171690 9.324199 2.831203 36 H 4.064200 5.514766 6.981143 11.070517 2.769908 37 H 3.253507 6.388646 7.984477 10.137265 3.502509 38 H 3.791050 1.918970 4.050318 9.732393 1.934193 39 H 5.277271 3.548286 4.951695 11.529042 2.710643 40 H 7.586065 6.077389 5.799651 15.069930 4.730404 41 H 7.579705 5.307380 5.847975 13.991607 4.714263 42 H 6.414328 3.228223 2.153102 12.899558 4.011330 43 H 3.359212 7.329320 8.687057 7.745222 5.835013 44 H 7.101384 2.103291 2.150387 11.898646 4.960478 45 H 4.108448 8.273223 9.903763 5.634089 7.126629 46 H 2.452412 5.808176 7.969697 5.652280 4.850147 47 H 5.845862 9.678888 11.457195 3.494545 8.916806 48 H 4.846290 7.696594 9.852617 3.494774 7.247784 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458243 5.914249 4.279829 2.220949 19 C 4.438823 4.406865 2.451882 4.834031 5.829748 20 C 4.749062 4.804223 2.442711 4.686859 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439587 22 C 3.914446 4.587003 6.197630 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177824 6.532327 24 C 4.942240 5.582798 7.052457 5.333104 3.584987 25 C 5.643744 3.478775 4.235293 6.573621 6.148193 26 C 6.172394 6.711944 8.344800 6.612014 4.731268 27 C 5.224576 5.847246 7.072581 5.375651 4.124304 28 C 7.364727 7.843502 9.450378 7.687265 5.979220 29 C 6.587301 7.114797 8.343147 6.648644 5.509907 30 C 7.548363 8.024828 9.455170 7.708293 6.310055 31 C 8.922858 9.347723 10.754840 9.014314 7.720507 32 H 1.094245 2.814696 2.635136 2.150012 2.107542 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767853 1.089768 2.829550 4.236449 3.133507 35 H 2.167194 4.189390 3.538461 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788216 3.750409 39 H 3.766741 3.870756 2.131121 3.653091 4.950882 40 H 5.147800 5.092094 3.427727 5.607342 6.468998 41 H 5.633702 5.710888 3.427738 5.396273 7.033531 42 H 5.098077 2.873367 3.931635 6.400639 5.626445 43 H 4.948404 5.464097 7.199068 5.798119 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359036 6.879059 8.609548 6.922026 4.861910 46 H 4.573179 5.258338 6.231652 4.612113 3.718025 47 H 8.303659 8.740475 10.432156 8.663684 6.875381 48 H 7.050526 7.552824 8.594995 6.975265 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648124 6.824631 0.000000 19 C 1.385340 2.783735 8.007163 0.000000 20 C 2.759369 1.391798 8.159527 2.425654 0.000000 21 C 3.770290 4.299012 6.832947 4.530032 4.985245 22 C 6.664060 7.300775 1.373746 8.017094 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924215 7.806559 1.470228 9.274905 9.174914 25 C 4.906907 4.337296 7.253851 5.578287 5.069971 26 C 9.134338 9.162816 2.510949 10.499931 10.528425 27 C 8.129785 7.592935 2.482733 9.429861 8.963024 28 C 10.331748 10.158936 3.780363 11.689535 11.537146 29 C 9.451428 8.762190 3.762700 10.734371 10.121742 30 C 10.479808 9.985239 4.273612 11.801960 11.358465 31 C 11.825696 11.203399 5.702207 13.133293 12.566736 32 H 2.738179 3.859480 4.307832 3.970263 4.827057 33 H 4.139902 4.491908 3.634729 5.471532 5.748345 34 H 2.893780 4.122798 4.799496 4.169901 5.117261 35 H 4.547219 3.840705 4.099330 5.565013 4.988871 36 H 3.346741 3.011415 5.347139 4.128567 3.849931 37 H 4.530113 4.637499 4.293211 5.492591 5.581312 38 H 4.023046 2.901097 4.936317 5.077999 4.221680 39 H 3.352811 1.084089 6.617866 3.867765 2.148219 40 H 2.152991 3.867117 8.657953 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699275 4.790498 7.109232 4.386669 5.355543 43 H 7.582530 8.339968 2.220425 8.924875 9.593252 44 H 5.794321 4.888787 7.956047 6.362379 5.527999 45 H 9.254831 9.552125 2.745107 10.623692 10.892627 46 H 7.371381 6.637303 2.671093 8.625688 7.994832 47 H 11.260845 11.187175 4.655543 12.627792 12.564467 48 H 9.793134 8.846774 4.630079 11.020852 10.172427 21 22 23 24 25 21 C 0.000000 22 C 6.881905 0.000000 23 C 5.063878 8.855661 0.000000 24 C 7.827624 2.538461 9.809947 0.000000 25 C 2.090980 7.665360 5.625298 7.948197 0.000000 26 C 8.869133 3.026384 11.110372 1.403718 9.062867 27 C 7.996354 3.776909 9.773105 1.403218 7.763365 28 C 9.908413 4.409872 12.216129 2.425840 9.888825 29 C 9.132435 4.958868 11.008132 2.426748 8.707917 30 C 10.032675 5.218559 12.175432 2.803578 9.731581 31 C 11.259274 6.623474 13.446251 4.232192 10.808418 32 H 4.945082 4.212170 4.845079 5.688501 6.036411 33 H 3.200939 3.826935 6.131359 4.664279 3.871316 34 H 2.646437 4.615836 5.108658 6.064879 4.137499 35 H 6.403970 4.873249 5.722724 4.902774 6.523930 36 H 6.147266 5.781241 4.315745 6.398493 6.582058 37 H 7.005553 4.632301 5.935098 5.352400 7.591964 38 H 3.674878 5.668577 5.125128 5.630428 3.138569 39 H 4.680238 7.284714 3.372950 7.430684 4.273568 40 H 5.044404 8.517361 2.162736 9.989483 6.329240 41 H 5.767354 9.439579 2.145524 9.846999 5.532918 42 H 1.081130 6.952302 5.157141 8.219135 3.150568 43 H 7.618048 1.080610 9.826927 2.948441 8.470731 44 H 3.136696 8.482498 6.216929 8.509216 1.081487 45 H 9.018253 2.729622 11.352681 2.165551 9.438707 46 H 7.395844 4.042902 8.870592 2.147512 7.057182 47 H 10.758826 5.069038 13.205101 3.408739 10.799457 48 H 9.461220 5.900690 11.162484 3.409931 8.811435 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737279 4.985720 6.842648 6.223830 7.057538 34 H 7.087441 6.531992 8.309356 7.839597 8.647173 35 H 6.243206 4.689252 7.183882 5.876894 7.031756 36 H 7.694172 6.366661 8.754325 7.608180 8.721871 37 H 6.515640 5.540850 7.612562 6.793018 7.738451 38 H 6.950306 5.295628 7.808287 6.372812 7.561280 39 H 8.816588 7.037916 9.704901 8.114784 9.397446 40 H 11.155677 10.252746 12.394145 11.584676 12.596351 41 H 11.226103 9.504228 12.161903 10.585112 11.875156 42 H 9.192561 8.547992 10.312000 9.739913 10.566394 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622546 8.174563 10.336512 8.997629 10.053743 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375641 3.252961 0.000000 34 H 10.008987 2.605515 1.778923 0.000000 35 H 8.273437 3.059628 4.266719 4.747886 0.000000 36 H 10.001514 2.495852 4.718874 4.526874 1.776025 37 H 9.047402 2.476031 4.855840 4.878031 1.774296 38 H 8.729643 4.034592 2.598106 3.460081 3.490687 39 H 10.546900 4.319928 4.529529 4.581902 3.540350 40 H 13.954417 4.494532 6.149403 4.651211 6.434440 41 H 13.020482 5.807071 6.601173 6.116757 5.550738 42 H 11.839111 4.907536 3.584446 2.546366 6.838151 43 H 6.633717 5.144526 4.666045 5.396513 5.930009 44 H 11.033615 6.968098 4.765887 5.189772 7.119254 45 H 4.581220 6.840291 5.920900 7.093366 6.713320 46 H 4.596591 5.578242 4.518503 6.038770 3.823294 47 H 2.676191 8.953783 7.720531 9.141069 8.206126 48 H 2.676153 8.052311 6.726674 8.371811 6.088268 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994814 4.822067 0.000000 39 H 3.174315 4.711905 2.413977 0.000000 40 H 4.929038 6.135528 6.056555 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410176 7.181037 4.505611 5.348148 4.682227 43 H 6.816211 5.593056 6.662759 8.345199 9.357190 44 H 7.267649 8.338407 3.663386 4.659114 7.148414 45 H 8.007988 6.736588 7.464759 9.317929 11.190506 46 H 5.532239 4.920550 4.403390 6.025986 9.500976 47 H 9.741793 8.530483 8.831861 10.759916 13.294365 48 H 7.851313 7.199945 6.471360 8.093530 11.928979 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484701 7.616173 0.000000 44 H 5.801611 4.167719 9.289875 0.000000 45 H 11.662310 9.219368 2.255153 10.080890 0.000000 46 H 8.488827 8.010658 4.795830 7.443658 4.298394 47 H 13.211269 11.115122 4.702439 11.253942 2.452105 48 H 10.531210 10.157209 6.345180 8.983246 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709083589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3130. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3400 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3130. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1407 335. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 -0.000001567 -0.000001078 2 9 0.000000001 -0.000000411 -0.000000331 3 9 -0.000000335 0.000001985 -0.000000052 4 8 -0.000000062 0.000000814 0.000000309 5 7 0.000000480 -0.000000134 0.000001291 6 7 -0.000000165 -0.000000415 -0.000000666 7 7 0.000000360 0.000000556 0.000001733 8 7 0.000000625 0.000000078 0.000002421 9 7 0.000000175 -0.000000514 0.000000032 10 6 0.000000009 0.000000325 0.000000031 11 6 -0.000000203 0.000000013 -0.000000783 12 6 0.000000262 -0.000000444 0.000000590 13 6 -0.000000062 0.000000773 0.000000028 14 6 -0.000000482 0.000000676 -0.000001318 15 6 -0.000000107 -0.000000562 -0.000000801 16 6 -0.000000218 0.000000370 -0.000000235 17 6 -0.000000304 0.000001568 0.000000117 18 6 0.000000008 -0.000001066 -0.000000666 19 6 -0.000000258 0.000000780 -0.000000294 20 6 -0.000000343 0.000001967 0.000000223 21 6 0.000000415 -0.000000284 0.000001792 22 6 0.000000059 -0.000001754 -0.000000911 23 6 -0.000000301 0.000001586 -0.000000048 24 6 -0.000000003 -0.000000952 -0.000000605 25 6 0.000000649 0.000000427 0.000002413 26 6 0.000000199 -0.000001597 -0.000000637 27 6 0.000000009 -0.000000160 -0.000000346 28 6 0.000000199 -0.000001418 -0.000000721 29 6 0.000000148 -0.000000084 -0.000000001 30 6 0.000000175 -0.000000690 -0.000000307 31 6 -0.000000254 -0.000000787 0.000000078 32 1 -0.000000234 -0.000000326 -0.000001020 33 1 0.000000293 -0.000000660 0.000000636 34 1 0.000000233 -0.000000839 0.000000382 35 1 -0.000000488 0.000001003 -0.000001098 36 1 -0.000000575 0.000001091 -0.000001333 37 1 -0.000000607 0.000000455 -0.000001904 38 1 0.000000068 0.000000880 0.000000878 39 1 -0.000000243 0.000001869 0.000000377 40 1 -0.000000185 0.000000470 -0.000000413 41 1 -0.000000389 0.000002613 0.000000342 42 1 0.000000556 -0.000000809 0.000001568 43 1 0.000000164 -0.000002332 -0.000001030 44 1 0.000000599 0.000000953 0.000002882 45 1 0.000000159 -0.000002191 -0.000000865 46 1 -0.000000123 0.000000281 -0.000000186 47 1 0.000000170 -0.000002001 -0.000000602 48 1 -0.000000094 0.000000465 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002882 RMS 0.000000898 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 0.000000044 Search for a local minimum. Step number 34 out of a maximum of 288 All quantities 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 34 Trust test= 0.00D+00 RLast= 1.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00106 0.00211 0.00307 0.00338 0.00499 Eigenvalues --- 0.00631 0.00937 0.01270 0.01497 0.01535 Eigenvalues --- 0.01766 0.01811 0.01947 0.02034 0.02052 Eigenvalues --- 0.02117 0.02124 0.02158 0.02165 0.02168 Eigenvalues --- 0.02184 0.02188 0.02201 0.02209 0.02229 Eigenvalues --- 0.02237 0.02263 0.02270 0.02279 0.02457 Eigenvalues --- 0.02500 0.02746 0.02920 0.04119 0.04581 Eigenvalues --- 0.04870 0.04918 0.05347 0.05482 0.05571 Eigenvalues --- 0.05600 0.05755 0.06372 0.06723 0.07229 Eigenvalues --- 0.07596 0.08514 0.08625 0.09583 0.12449 Eigenvalues --- 0.15276 0.15448 0.15828 0.15991 0.15995 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16011 0.16020 0.16056 0.16654 0.17560 Eigenvalues --- 0.18183 0.19620 0.20601 0.22069 0.22343 Eigenvalues --- 0.22963 0.23190 0.23309 0.23515 0.23725 Eigenvalues --- 0.23999 0.24179 0.24622 0.24871 0.24960 Eigenvalues --- 0.25037 0.25067 0.25391 0.25615 0.25811 Eigenvalues --- 0.26031 0.27502 0.28496 0.29420 0.30409 Eigenvalues --- 0.31405 0.32343 0.33728 0.34451 0.34459 Eigenvalues --- 0.34629 0.34658 0.34827 0.34943 0.35398 Eigenvalues --- 0.35417 0.35430 0.35443 0.35499 0.35531 Eigenvalues --- 0.35584 0.35749 0.35816 0.35855 0.35908 Eigenvalues --- 0.36065 0.41237 0.41454 0.42042 0.42227 Eigenvalues --- 0.43159 0.44041 0.45103 0.45187 0.46272 Eigenvalues --- 0.46571 0.47040 0.47164 0.47394 0.47738 Eigenvalues --- 0.47936 0.48133 0.48718 0.49389 0.51694 Eigenvalues --- 0.53575 0.54573 0.55198 0.56983 0.58444 Eigenvalues --- 0.61379 0.63409 1.25598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.97803106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06445020D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 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1.86957 A3 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89922 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000402 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-2.643680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763585 -1.595297 2.560110 2 9 0 -3.572674 -1.272247 1.666720 3 9 0 -6.950202 -1.307331 -1.571077 4 8 0 -0.926170 0.488278 -1.189489 5 7 0 -2.337243 2.045238 0.855951 6 7 0 1.552295 -0.731092 0.280564 7 7 0 -2.056177 2.825215 -0.211365 8 7 0 -3.813784 3.660747 0.926624 9 7 0 8.536326 1.812227 -1.368961 10 6 0 -1.598767 -0.113592 -0.111396 11 6 0 -0.842051 -1.436832 0.230547 12 6 0 -1.565814 0.843149 1.104094 13 6 0 -3.049141 -0.441388 -0.492665 14 6 0 -0.675955 -2.318608 -1.010119 15 6 0 0.497081 -1.198517 0.876681 16 6 0 -3.964461 -0.998944 0.401764 17 6 0 -3.519970 -0.193062 -1.784364 18 6 0 2.634597 -0.650794 1.128940 19 6 0 -5.275869 -1.299031 0.071124 20 6 0 -4.827791 -0.477006 -2.166575 21 6 0 -3.386777 2.555523 1.518520 22 6 0 2.388953 -1.078346 2.411140 23 6 0 -5.685236 -1.026169 -1.225828 24 6 0 3.909275 -0.131162 0.612462 25 6 0 -2.971893 3.777370 -0.126825 26 6 0 5.071628 -0.109755 1.399165 27 6 0 3.974849 0.359497 -0.700540 28 6 0 6.261766 0.388645 0.895811 29 6 0 5.160085 0.859967 -1.215719 30 6 0 6.313193 0.878183 -0.418288 31 6 0 7.538586 1.392828 -0.942209 32 1 0 -1.464043 -1.965957 0.958919 33 1 0 -0.528806 1.131604 1.293857 34 1 0 -1.974412 0.369049 1.996210 35 1 0 -0.042109 -1.822182 -1.746402 36 1 0 -1.646870 -2.529408 -1.465617 37 1 0 -0.212390 -3.269227 -0.733884 38 1 0 -1.187101 1.430074 -1.201684 39 1 0 -2.826925 0.228592 -2.503492 40 1 0 -5.949628 -1.729861 0.802063 41 1 0 -5.179894 -0.279719 -3.172803 42 1 0 -3.793328 2.101929 2.411723 43 1 0 3.058316 -1.114273 3.258714 44 1 0 -3.024258 4.579911 -0.849875 45 1 0 5.054372 -0.489805 2.415165 46 1 0 3.078571 0.343306 -1.310198 47 1 0 7.153868 0.399403 1.512806 48 1 0 5.198765 1.238115 -2.231818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439105 0.000000 3 F 8.755121 4.678916 0.000000 4 O 4.610428 4.273331 6.297522 0.000000 5 N 5.076691 3.631712 6.197545 2.932418 0.000000 6 N 2.562273 5.336626 8.720841 3.129011 4.813272 7 N 5.930688 4.755645 6.548147 2.773971 1.351490 8 N 7.158672 4.994026 6.384154 4.783389 2.189758 9 N 9.352236 12.859129 15.798893 9.556353 11.101308 10 C 3.861749 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673160 2.969668 6.385353 2.407405 1.449722 13 C 5.018747 2.372205 4.138974 2.420093 2.916997 14 C 3.916885 4.080602 6.379931 2.823719 5.028443 15 C 1.749970 4.146384 7.839985 3.023239 4.307641 16 C 5.231493 1.352149 3.591915 3.738332 3.481546 17 C 6.260157 3.616268 3.612973 2.746981 3.657881 18 C 2.537916 6.261440 9.979454 4.399052 5.662359 19 C 6.538947 2.333992 2.345268 4.868624 4.520575 20 C 7.406457 4.111189 2.355565 4.136317 4.658347 21 C 5.961520 3.835145 6.096330 4.202547 1.341980 22 C 1.712090 6.011053 10.155309 5.138957 5.874719 23 C 7.499636 3.590308 1.341039 4.994356 4.997640 24 C 3.978994 7.641538 11.139096 5.197332 6.619290 25 C 7.073823 5.392251 6.615663 4.016512 2.090194 26 C 4.702538 8.726221 12.441098 6.559904 7.735014 27 C 4.976473 8.076609 11.085707 4.927032 6.716167 28 C 6.077492 10.003453 13.546880 7.484973 8.757217 29 C 6.293998 9.440120 12.307823 6.097650 7.868076 30 C 6.766617 10.329665 13.491591 7.290758 8.821324 31 C 8.191200 11.720462 14.751654 8.516540 10.059375 32 H 2.768308 2.329923 6.077220 3.305788 4.106429 33 H 3.272562 3.896493 7.442484 2.595915 2.072904 34 H 3.416617 2.314488 6.347777 3.355846 2.059477 35 H 4.387102 4.941327 6.929469 2.535733 5.195846 36 H 4.784280 3.885963 5.443337 3.114817 5.176261 37 H 3.821645 4.587193 7.067392 3.851741 5.940212 38 H 5.206644 4.606652 6.390866 0.977350 2.436209 39 H 6.469807 4.494366 4.497762 2.325277 3.850435 40 H 6.940898 2.570399 2.609880 5.841366 5.225284 41 H 8.361937 5.195118 2.599135 4.755789 5.451325 42 H 5.870005 3.462482 6.119772 4.877827 2.131624 43 H 2.446471 6.821248 11.114611 6.183106 6.698346 44 H 8.006806 6.393884 7.112861 4.610723 3.131517 45 H 4.433280 8.694729 12.675499 7.051032 7.968285 46 H 4.908832 7.463988 10.167052 4.009182 6.076169 47 H 6.775794 10.857108 14.537815 8.520405 9.655124 48 H 7.117697 9.921625 12.430336 6.258077 8.183959 6 7 8 9 10 6 N 0.000000 7 N 5.090224 0.000000 8 N 6.964226 2.254399 0.000000 9 N 7.613547 10.703611 12.696927 0.000000 10 C 3.234831 2.975870 4.497713 10.392804 0.000000 11 C 2.496690 4.453586 5.941467 10.053296 1.562213 12 C 3.588738 2.428883 3.608840 10.445494 1.547208 13 C 4.674936 3.425756 4.407558 11.835105 1.535057 14 C 3.025089 5.385344 7.024929 10.102410 2.553699 15 C 1.298968 4.888086 6.496037 8.873385 2.558503 16 C 5.524584 4.317599 4.691577 12.934752 2.577535 17 C 5.502843 3.704999 4.720977 12.228983 2.548756 18 C 1.377523 5.990194 7.759635 6.865594 4.443917 19 C 6.854943 5.239811 5.241084 14.231321 3.867771 20 C 6.838022 4.733852 5.264702 13.582209 3.844791 21 C 6.060429 2.199029 1.324460 12.290257 3.602468 22 C 2.315154 6.471051 7.945863 7.773980 4.816207 23 C 7.398523 5.388169 5.486581 14.502752 4.332896 24 C 2.454675 6.708612 8.609467 5.395590 5.555431 25 C 6.400037 1.323738 1.353564 11.740690 4.126173 26 C 3.744734 7.874862 9.663877 4.833287 6.839297 27 C 2.832088 6.533937 8.614449 4.833661 5.624599 28 C 4.879699 8.737900 10.593598 3.511324 7.940699 29 C 4.217402 7.546215 9.641801 3.511308 6.917328 30 C 5.073885 8.595354 10.588065 2.592014 7.979782 31 C 6.468531 9.728584 11.726564 1.163399 9.297891 32 H 3.329167 4.967445 6.097714 10.940799 2.143590 33 H 2.971091 2.732558 4.162031 9.472617 2.161034 34 H 4.073256 3.303456 3.919512 11.130263 2.194551 35 H 2.800213 5.292552 7.171688 9.324213 2.831202 36 H 4.064203 5.514768 6.981142 11.070529 2.769909 37 H 3.253513 6.388646 7.984477 10.137284 3.502509 38 H 3.791041 1.918969 4.050316 9.732372 1.934193 39 H 5.277266 3.548289 4.951695 11.529030 2.710643 40 H 7.586063 6.077394 5.799655 15.069924 4.730404 41 H 7.579700 5.307386 5.847977 13.991596 4.714263 42 H 6.414323 3.228223 2.153102 12.899530 4.011329 43 H 3.359212 7.329328 8.687072 7.745216 5.835018 44 H 7.101372 2.103291 2.150387 11.898598 4.960478 45 H 4.108441 8.273326 9.903890 5.634089 7.126662 46 H 2.452422 5.808007 7.969527 5.652280 4.850091 47 H 5.845858 9.678959 11.457284 3.494544 8.916828 48 H 4.846296 7.696447 9.852459 3.494773 7.247741 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069809 0.000000 15 C 1.505840 2.911297 3.876086 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814341 4.491183 17 C 3.574644 3.638083 1.397080 3.633982 4.922276 18 C 3.675874 4.458244 5.914249 4.279828 2.220949 19 C 4.438823 4.406865 2.451882 4.834028 5.829749 20 C 4.749061 4.804224 2.442711 4.686857 6.175454 21 C 4.906465 2.533748 3.624960 6.123701 5.439589 22 C 3.914446 4.587014 6.197634 4.757828 2.438891 23 C 5.074063 5.088470 2.797945 5.177821 6.532326 24 C 4.942240 5.582794 7.052454 5.333106 3.584987 25 C 5.643744 3.478775 4.235295 6.573621 6.148192 26 C 6.172390 6.711984 8.344812 6.611988 4.731266 27 C 5.224581 5.847185 7.072558 5.375692 4.124307 28 C 7.364724 7.843531 9.450387 7.687247 5.979218 29 C 6.587306 7.114741 8.343124 6.648682 5.509909 30 C 7.548364 8.024814 9.455163 7.708303 6.310055 31 C 8.922859 9.347706 10.754832 9.014325 7.720507 32 H 1.094245 2.814695 2.635136 2.150012 2.107542 33 H 2.797430 1.092979 3.466707 4.151376 2.579912 34 H 2.767853 1.089768 2.829549 4.236449 3.133510 35 H 2.167194 4.189390 3.538458 1.091014 2.749590 36 H 2.172195 4.240769 2.696818 1.092974 3.442986 37 H 2.164318 4.703356 4.012732 1.093103 2.717555 38 H 3.223274 2.409257 2.733546 3.788217 3.750408 39 H 3.766740 3.870757 2.131121 3.653090 4.950881 40 H 5.147799 5.092094 3.427727 5.607339 6.468999 41 H 5.633701 5.710889 3.427738 5.396271 7.033530 42 H 5.098077 2.873368 3.931634 6.400638 5.626447 43 H 4.948404 5.464107 7.199073 5.798115 3.498729 44 H 6.490803 4.461888 5.034050 7.289017 6.983627 45 H 6.359027 6.879138 8.609573 6.921975 4.861904 46 H 4.573190 5.258228 6.231610 4.612190 3.718031 47 H 8.303654 8.740527 10.432173 8.663652 6.875378 48 H 7.050535 7.552737 8.594960 6.975325 6.140503 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648124 6.824629 0.000000 19 C 1.385340 2.783735 8.007163 0.000000 20 C 2.759369 1.391798 8.159525 2.425653 0.000000 21 C 3.770291 4.299011 6.832949 4.530034 4.985246 22 C 6.664065 7.300778 1.373746 8.017099 8.567291 23 C 2.368726 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806555 1.470228 9.274904 9.174910 25 C 4.906910 4.337298 7.253849 5.578291 5.069976 26 C 9.134351 9.162825 2.510949 10.499941 10.528431 27 C 8.129765 7.592912 2.482733 9.429845 8.963005 28 C 10.331757 10.158942 3.780362 11.689542 11.537150 29 C 9.451409 8.762168 3.762700 10.734354 10.121723 30 C 10.479802 9.985231 4.273611 11.801955 11.358458 31 C 11.825689 11.203390 5.702206 13.133286 12.566727 32 H 2.738179 3.859481 4.307832 3.970263 4.827057 33 H 4.139902 4.491909 3.634730 5.471532 5.748346 34 H 2.893779 4.122797 4.799500 4.169900 5.117260 35 H 4.547216 3.840702 4.099329 5.565009 4.988866 36 H 3.346738 3.011414 5.347138 4.128563 3.849929 37 H 4.530112 4.637498 4.293209 5.492588 5.581310 38 H 4.023046 2.901097 4.936315 5.077999 4.221681 39 H 3.352811 1.084089 6.617863 3.867765 2.148219 40 H 2.152991 3.867117 8.657953 1.083438 3.411888 41 H 3.843448 2.165784 8.927988 3.401657 1.084156 42 H 3.699275 4.790496 7.109236 4.386668 5.355542 43 H 7.582536 8.339971 2.220425 8.924881 9.593255 44 H 5.794324 4.888790 7.956043 6.362385 5.528005 45 H 9.254855 9.552144 2.745105 10.623712 10.892642 46 H 7.371346 6.637264 2.671094 8.625659 7.994802 47 H 11.260862 11.187188 4.655542 12.627806 12.564477 48 H 9.793104 8.846741 4.630079 11.020826 10.172400 21 22 23 24 25 21 C 0.000000 22 C 6.881920 0.000000 23 C 5.063880 8.855665 0.000000 24 C 7.827617 2.538461 9.809944 0.000000 25 C 2.090980 7.665371 5.625303 7.948185 0.000000 26 C 8.869192 3.026385 11.110379 1.403718 9.062925 27 C 7.996268 3.776906 9.773088 1.403218 7.763262 28 C 9.908457 4.409872 12.216134 2.425840 9.888868 29 C 9.132350 4.958864 11.008115 2.426748 8.707813 30 C 10.032653 5.218556 12.175426 2.803577 9.731550 31 C 11.259245 6.623471 13.446244 4.232191 10.808380 32 H 4.945082 4.212170 4.845079 5.688502 6.036411 33 H 3.200940 3.826947 6.131360 4.664273 3.871316 34 H 2.646437 4.615850 5.108657 6.064878 4.137499 35 H 6.403968 4.873245 5.722719 4.902777 6.523929 36 H 6.147265 5.781237 4.315742 6.398496 6.582059 37 H 7.005553 4.632292 5.935096 5.352404 7.591964 38 H 3.674877 5.668583 5.125128 5.630421 3.138567 39 H 4.680238 7.284716 3.372950 7.430679 4.273569 40 H 5.044406 8.517367 2.162736 9.989482 6.329245 41 H 5.767354 9.439580 2.145524 9.846994 5.532922 42 H 1.081130 6.952320 5.157140 8.219132 3.150568 43 H 7.618064 1.080610 9.826932 2.948439 8.470742 44 H 3.136696 8.482508 6.216935 8.509202 1.081487 45 H 9.018370 2.729626 11.352696 2.165551 9.438825 46 H 7.395693 4.042898 8.870564 2.147512 7.057003 47 H 10.758907 5.069039 13.205112 3.408739 10.799541 48 H 9.461085 5.900686 11.162459 3.409931 8.811269 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403263 1.402101 0.000000 31 C 3.718288 3.718386 2.452951 2.452757 1.428615 32 H 6.808399 6.143541 8.076897 7.522896 8.394715 33 H 5.737327 4.985648 6.842682 6.223764 7.057522 34 H 7.087482 6.531942 8.309386 7.839549 8.647163 35 H 6.243181 4.689297 7.183864 5.876936 7.031766 36 H 7.694148 6.366698 8.754308 7.608216 8.721880 37 H 6.515598 5.540914 7.612532 6.793077 7.738466 38 H 6.950336 5.295566 7.808309 6.372754 7.561264 39 H 8.816595 7.037891 9.704906 8.114760 9.397436 40 H 11.155687 10.252731 12.394152 11.584661 12.596346 41 H 11.226107 9.504210 12.161905 10.585094 11.875148 42 H 9.192620 8.547914 10.312044 9.739836 10.566375 43 H 2.918974 4.322931 4.254899 5.323120 5.299477 44 H 9.622604 8.174454 10.336555 8.997516 10.053708 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397701 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410811 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375622 3.252958 0.000000 34 H 10.008974 2.605514 1.778923 0.000000 35 H 8.273449 3.059628 4.266720 4.747887 0.000000 36 H 10.001525 2.495852 4.718874 4.526873 1.776025 37 H 9.047419 2.476031 4.855839 4.878031 1.774296 38 H 8.729624 4.034592 2.598108 3.460081 3.490687 39 H 10.546890 4.319928 4.529531 4.581902 3.540347 40 H 13.954411 4.494532 6.149403 4.651210 6.434436 41 H 13.020472 5.807071 6.601175 6.116757 5.550733 42 H 11.839086 4.907536 3.584447 2.546366 6.838150 43 H 6.633712 5.144527 4.666055 5.396528 5.930005 44 H 11.033572 6.968098 4.765888 5.189772 7.119253 45 H 4.581221 6.840279 5.920995 7.093445 6.713270 46 H 4.596591 5.578255 4.518373 6.038679 3.823383 47 H 2.676191 8.953776 7.720592 9.141121 8.206093 48 H 2.676152 8.052322 6.726574 8.371736 6.088334 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994815 4.822067 0.000000 39 H 3.174315 4.711905 2.413978 0.000000 40 H 4.929033 6.135526 6.056555 4.951112 0.000000 41 H 4.523035 6.289800 4.769811 2.498563 4.300578 42 H 6.410174 7.181036 4.505610 5.348146 4.682228 43 H 6.816208 5.593048 6.662764 8.345201 9.357197 44 H 7.267651 8.338406 3.663384 4.659116 7.148420 45 H 8.007940 6.736504 7.464819 9.317947 11.190525 46 H 5.532309 4.920667 4.403272 6.025944 9.500950 47 H 9.741762 8.530429 8.831903 10.759928 13.294380 48 H 7.851370 7.200038 6.471268 8.093494 11.928956 41 42 43 44 45 41 H 0.000000 42 H 6.227499 0.000000 43 H 10.484703 7.616192 0.000000 44 H 5.801617 4.167719 9.289884 0.000000 45 H 11.662321 9.219485 2.255167 10.081010 0.000000 46 H 8.488799 8.010522 4.795822 7.443470 4.298394 47 H 13.211276 11.115203 4.702442 11.254028 2.452106 48 H 10.531184 10.157085 6.345171 8.983066 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306747 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743423 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711524008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000001 0.000002 0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 350 253. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 -0.000001587 -0.000000971 2 9 -0.000000091 -0.000000350 -0.000000580 3 9 -0.000000519 0.000001958 -0.000000111 4 8 -0.000000186 0.000000895 0.000000306 5 7 0.000000116 -0.000000152 0.000001700 6 7 -0.000000060 -0.000000408 -0.000000615 7 7 0.000000551 0.000000201 0.000001708 8 7 0.000000675 -0.000000158 0.000002557 9 7 0.000000074 -0.000000582 0.000000084 10 6 -0.000000100 0.000000222 0.000000020 11 6 -0.000000296 0.000000037 -0.000000815 12 6 0.000000178 -0.000000305 0.000000562 13 6 -0.000000357 0.000000700 0.000000057 14 6 -0.000000493 0.000000674 -0.000001332 15 6 -0.000000044 -0.000000615 -0.000000872 16 6 0.000000116 0.000000451 -0.000000221 17 6 -0.000000105 0.000001564 0.000000399 18 6 0.000000071 -0.000001024 -0.000000813 19 6 -0.000000096 0.000000778 -0.000000104 20 6 -0.000000243 0.000002048 0.000000056 21 6 0.000000747 -0.000000331 0.000001555 22 6 0.000000049 -0.000001763 -0.000000960 23 6 -0.000000352 0.000001547 -0.000000009 24 6 0.000000124 -0.000000941 -0.000000392 25 6 0.000000385 0.000000847 0.000002412 26 6 0.000000013 -0.000001588 -0.000000733 27 6 -0.000000127 -0.000000289 -0.000000211 28 6 -0.000000010 -0.000001565 -0.000000252 29 6 -0.000000158 -0.000000136 -0.000000298 30 6 0.000000029 -0.000000792 -0.000000156 31 6 0.000000445 -0.000000459 -0.000000243 32 1 -0.000000181 -0.000000305 -0.000001048 33 1 0.000000310 -0.000000658 0.000000639 34 1 0.000000297 -0.000000827 0.000000324 35 1 -0.000000489 0.000000991 -0.000001077 36 1 -0.000000551 0.000001092 -0.000001309 37 1 -0.000000596 0.000000437 -0.000001905 38 1 0.000000135 0.000000858 0.000000862 39 1 -0.000000258 0.000001872 0.000000351 40 1 -0.000000229 0.000000455 -0.000000412 41 1 -0.000000432 0.000002615 0.000000302 42 1 0.000000619 -0.000000730 0.000001434 43 1 0.000000184 -0.000002334 -0.000001016 44 1 0.000000617 0.000000970 0.000002838 45 1 0.000000168 -0.000002093 -0.000000920 46 1 -0.000000101 0.000000252 -0.000000223 47 1 0.000000246 -0.000001940 -0.000000597 48 1 -0.000000041 0.000000468 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002838 RMS 0.000000900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000074 Search for a local minimum. Step number 35 out of a maximum of 288 All quantities 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 35 DE= 6.18D-11 DEPred=-2.64D-11 R=-2.34D+00 Trust test=-2.34D+00 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00113 0.00222 0.00282 0.00333 0.00504 Eigenvalues --- 0.00634 0.00940 0.01283 0.01495 0.01534 Eigenvalues --- 0.01768 0.01815 0.01950 0.02034 0.02051 Eigenvalues --- 0.02117 0.02124 0.02159 0.02166 0.02169 Eigenvalues --- 0.02184 0.02188 0.02201 0.02210 0.02229 Eigenvalues --- 0.02237 0.02263 0.02270 0.02279 0.02460 Eigenvalues --- 0.02500 0.02755 0.02916 0.04149 0.04575 Eigenvalues --- 0.04862 0.04922 0.05343 0.05474 0.05565 Eigenvalues --- 0.05602 0.05759 0.06385 0.06741 0.07232 Eigenvalues --- 0.07586 0.08532 0.08623 0.09592 0.12417 Eigenvalues --- 0.15263 0.15364 0.15822 0.15991 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16011 0.16022 0.16059 0.16640 0.17570 Eigenvalues --- 0.18174 0.19605 0.20709 0.22067 0.22332 Eigenvalues --- 0.22963 0.23187 0.23379 0.23521 0.23712 Eigenvalues --- 0.23997 0.24166 0.24621 0.24873 0.24956 Eigenvalues --- 0.25032 0.25066 0.25389 0.25491 0.25801 Eigenvalues --- 0.25973 0.27463 0.28500 0.29397 0.30397 Eigenvalues --- 0.31463 0.32344 0.33728 0.34451 0.34461 Eigenvalues --- 0.34630 0.34644 0.34820 0.34930 0.35397 Eigenvalues --- 0.35417 0.35430 0.35452 0.35499 0.35534 Eigenvalues --- 0.35585 0.35742 0.35816 0.35858 0.35900 Eigenvalues --- 0.36058 0.41251 0.41461 0.42008 0.42223 Eigenvalues --- 0.43121 0.44000 0.45107 0.45188 0.46238 Eigenvalues --- 0.46563 0.47040 0.47163 0.47403 0.47747 Eigenvalues --- 0.47934 0.48134 0.48731 0.49409 0.51738 Eigenvalues --- 0.53572 0.54566 0.55176 0.56986 0.58441 Eigenvalues --- 0.61371 0.63440 1.25597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-7.90860638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40304 0.59696 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 -0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 -0.00000 0.00000 0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 -0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 -0.00000 0.00000 2.95215 R17 2.92380 0.00000 -0.00000 0.00000 0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 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3.14087 -0.00000 -0.00000 -0.00000 -0.00000 3.14087 D98 -0.00235 0.00000 -0.00000 0.00000 0.00000 -0.00235 D99 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 D100 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D101 -3.13726 0.00000 -0.00000 -0.00000 -0.00000 -3.13727 D102 0.00980 -0.00000 -0.00001 -0.00000 -0.00001 0.00979 D103 0.00348 0.00000 -0.00000 -0.00000 -0.00000 0.00347 D104 -3.13264 -0.00000 -0.00001 -0.00000 -0.00001 -3.13265 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D106 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D109 -0.00185 -0.00000 0.00000 -0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13437 0.00000 0.00001 0.00000 0.00001 3.13437 D112 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 -0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.859448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595294 2.560103 2 9 0 -3.572670 -1.272261 1.666712 3 9 0 -6.950202 -1.307324 -1.571081 4 8 0 -0.926173 0.488292 -1.189485 5 7 0 -2.337249 2.045232 0.855968 6 7 0 1.552298 -0.731092 0.280557 7 7 0 -2.056184 2.825219 -0.211342 8 7 0 -3.813796 3.660736 0.926653 9 7 0 8.536338 1.812202 -1.368967 10 6 0 -1.598768 -0.113588 -0.111397 11 6 0 -0.842049 -1.436829 0.230536 12 6 0 -1.565816 0.843144 1.104100 13 6 0 -3.049142 -0.441383 -0.492667 14 6 0 -0.675952 -2.318595 -1.010136 15 6 0 0.497082 -1.198517 0.876672 16 6 0 -3.964459 -0.998948 0.401759 17 6 0 -3.519973 -0.193047 -1.784363 18 6 0 2.634598 -0.650792 1.128936 19 6 0 -5.275867 -1.299035 0.071118 20 6 0 -4.827793 -0.476990 -2.166574 21 6 0 -3.386785 2.555508 1.518539 22 6 0 2.388950 -1.078342 2.411136 23 6 0 -5.685237 -1.026163 -1.225831 24 6 0 3.909277 -0.131162 0.612459 25 6 0 -2.971904 3.777371 -0.126795 26 6 0 5.071612 -0.109689 1.399187 27 6 0 3.974872 0.359427 -0.700568 28 6 0 6.261753 0.388705 0.895833 29 6 0 5.160110 0.859890 -1.215747 30 6 0 6.313200 0.878171 -0.418292 31 6 0 7.538596 1.392809 -0.942214 32 1 0 -1.464040 -1.965961 0.958904 33 1 0 -0.528809 1.131601 1.293865 34 1 0 -1.974411 0.369036 1.996213 35 1 0 -0.042107 -1.822163 -1.746415 36 1 0 -1.646867 -2.529393 -1.465636 37 1 0 -0.212386 -3.269216 -0.733909 38 1 0 -1.187105 1.430088 -1.201673 39 1 0 -2.826930 0.228614 -2.503489 40 1 0 -5.949625 -1.729872 0.802055 41 1 0 -5.179898 -0.279696 -3.172801 42 1 0 -3.793335 2.101906 2.411738 43 1 0 3.058312 -1.114274 3.258711 44 1 0 -3.024271 4.579917 -0.849838 45 1 0 5.054340 -0.489678 2.415210 46 1 0 3.078608 0.343187 -1.310244 47 1 0 7.153840 0.399514 1.512848 48 1 0 5.198805 1.237984 -2.231866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439097 0.000000 3 F 8.755117 4.678916 0.000000 4 O 4.610425 4.273331 6.297522 0.000000 5 N 5.076678 3.631712 6.197543 2.932418 0.000000 6 N 2.562273 5.336627 8.720844 3.129016 4.813279 7 N 5.930677 4.755645 6.548146 2.773972 1.351491 8 N 7.158659 4.994025 6.384147 4.783388 2.189757 9 N 9.352237 12.859134 15.798899 9.556362 11.101330 10 C 3.861743 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089656 6.369626 2.393664 3.840773 12 C 3.673149 2.969668 6.385352 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916996 14 C 3.916890 4.080602 6.379934 2.823720 5.028443 15 C 1.749970 4.146382 7.839986 3.023241 4.307641 16 C 5.231487 1.352149 3.591915 3.738332 3.481544 17 C 6.260154 3.616268 3.612973 2.746980 3.657879 18 C 2.537916 6.261438 9.979455 4.399055 5.662360 19 C 6.538942 2.333992 2.345268 4.868624 4.520574 20 C 7.406454 4.111189 2.355565 4.136317 4.658345 21 C 5.961507 3.835143 6.096324 4.202546 1.341979 22 C 1.712090 6.011047 10.155307 5.138955 5.874711 23 C 7.499632 3.590308 1.341039 4.994355 4.997637 24 C 3.978994 7.641538 11.139098 5.197337 6.619296 25 C 7.073811 5.392250 6.615659 4.016512 2.090194 26 C 4.702538 8.726211 12.441095 6.559896 7.734985 27 C 4.976473 8.076621 11.085716 4.927057 6.716220 28 C 6.077493 10.003446 13.546879 7.484968 8.757197 29 C 6.293999 9.440132 12.307832 6.097673 7.868127 30 C 6.766618 10.329668 13.491596 7.290766 8.821340 31 C 8.191202 11.720466 14.751660 8.516549 10.059395 32 H 2.768309 2.329922 6.077220 3.305788 4.106429 33 H 3.272551 3.896493 7.442484 2.595915 2.072904 34 H 3.416603 2.314489 6.347777 3.355846 2.059477 35 H 4.387106 4.941327 6.929472 2.535734 5.195847 36 H 4.784284 3.885963 5.443339 3.114817 5.176260 37 H 3.821654 4.587192 7.067394 3.851741 5.940212 38 H 5.206637 4.606652 6.390867 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850433 40 H 6.940893 2.570399 2.609880 5.841366 5.225283 41 H 8.361934 5.195118 2.599135 4.755789 5.451323 42 H 5.869992 3.462479 6.119764 4.877825 2.131624 43 H 2.446470 6.821242 11.114608 6.183105 6.698338 44 H 8.006795 6.393884 7.112857 4.610723 3.131517 45 H 4.433281 8.694710 12.675492 7.051013 7.968224 46 H 4.908832 7.464009 10.167067 4.009228 6.076260 47 H 6.775795 10.857096 14.537810 8.520393 9.655084 48 H 7.117698 9.921644 12.430351 6.258111 8.184038 6 7 8 9 10 6 N 0.000000 7 N 5.090232 0.000000 8 N 6.964234 2.254399 0.000000 9 N 7.613546 10.703636 12.696958 0.000000 10 C 3.234835 2.975871 4.497712 10.392811 0.000000 11 C 2.496690 4.453587 5.941466 10.053295 1.562213 12 C 3.588743 2.428883 3.608840 10.445509 1.547208 13 C 4.674939 3.425756 4.407555 11.835112 1.535057 14 C 3.025087 5.385345 7.024928 10.102402 2.553699 15 C 1.298968 4.888087 6.496037 8.873384 2.558503 16 C 5.524585 4.317599 4.691574 12.934758 2.577534 17 C 5.502847 3.704997 4.720972 12.228991 2.548756 18 C 1.377523 5.990195 7.759637 6.865595 4.443918 19 C 6.854945 5.239810 5.241079 14.231326 3.867771 20 C 6.838025 4.733850 5.264696 13.582215 3.844791 21 C 6.060436 2.199029 1.324460 12.290283 3.602467 22 C 2.315154 6.471044 7.945855 7.773982 4.816204 23 C 7.398526 5.388168 5.486574 14.502758 4.332895 24 C 2.454675 6.708619 8.609475 5.395591 5.555434 25 C 6.400045 1.323738 1.353564 11.740720 4.126173 26 C 3.744736 7.874831 9.663843 4.833287 6.839287 27 C 2.832085 6.533997 8.614512 4.833661 5.624618 28 C 4.879700 8.737878 10.593574 3.511325 7.940693 29 C 4.217400 7.546274 9.641866 3.511309 6.917347 30 C 5.073885 8.595372 10.588087 2.592014 7.979788 31 C 6.468531 9.728606 11.726591 1.163399 9.297898 32 H 3.329166 4.967446 6.097713 10.940797 2.143590 33 H 2.971098 2.732557 4.162031 9.472633 2.161034 34 H 4.073259 3.303456 3.919512 11.130275 2.194551 35 H 2.800211 5.292553 7.171688 9.324204 2.831203 36 H 4.064201 5.514768 6.981140 11.070521 2.769908 37 H 3.253509 6.388647 7.984476 10.137271 3.502509 38 H 3.791047 1.918970 4.050316 9.732386 1.934193 39 H 5.277270 3.548288 4.951690 11.529039 2.710643 40 H 7.586064 6.077393 5.799651 15.069928 4.730404 41 H 7.579704 5.307384 5.847970 13.991604 4.714263 42 H 6.414328 3.228223 2.153102 12.899554 4.011327 43 H 3.359212 7.329321 8.687063 7.745219 5.835014 44 H 7.101380 2.103291 2.150387 11.898631 4.960478 45 H 4.108445 8.273263 9.903816 5.634089 7.126642 46 H 2.452416 5.808112 7.969634 5.652280 4.850126 47 H 5.845860 9.678916 11.457234 3.494545 8.916815 48 H 4.846292 7.696539 9.852560 3.494774 7.247768 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069809 0.000000 15 C 1.505840 2.911297 3.876086 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814341 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458244 5.914249 4.279829 2.220949 19 C 4.438823 4.406865 2.451882 4.834029 5.829748 20 C 4.749062 4.804223 2.442711 4.686859 6.175455 21 C 4.906464 2.533748 3.624957 6.123700 5.439588 22 C 3.914446 4.587007 6.197631 4.757831 2.438891 23 C 5.074064 5.088469 2.797945 5.177823 6.532327 24 C 4.942240 5.582798 7.052456 5.333105 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711961 8.344805 6.612004 4.731267 27 C 5.224578 5.847224 7.072573 5.375667 4.124305 28 C 7.364726 7.843515 9.450382 7.687258 5.979219 29 C 6.587303 7.114777 8.343139 6.648658 5.509908 30 C 7.548364 8.024825 9.455168 7.708297 6.310055 31 C 8.922858 9.347719 10.754838 9.014318 7.720507 32 H 1.094245 2.814695 2.635136 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767853 1.089768 2.829550 4.236449 3.133509 35 H 2.167194 4.189390 3.538460 1.091014 2.749590 36 H 2.172194 4.240769 2.696818 1.092974 3.442986 37 H 2.164318 4.703356 4.012732 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788217 3.750408 39 H 3.766741 3.870756 2.131121 3.653092 4.950882 40 H 5.147799 5.092094 3.427727 5.607340 6.468998 41 H 5.633702 5.710888 3.427738 5.396273 7.033532 42 H 5.098076 2.873367 3.931630 6.400636 5.626446 43 H 4.948404 5.464100 7.199070 5.798118 3.498729 44 H 6.490804 4.461888 5.034049 7.289017 6.983628 45 H 6.359032 6.879091 8.609558 6.922006 4.861908 46 H 4.573184 5.258297 6.231637 4.612143 3.718027 47 H 8.303657 8.740497 10.432163 8.663671 6.875380 48 H 7.050530 7.552793 8.594982 6.975288 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648124 6.824631 0.000000 19 C 1.385340 2.783735 8.007163 0.000000 20 C 2.759369 1.391798 8.159527 2.425654 0.000000 21 C 3.770287 4.299007 6.832950 4.530029 4.985240 22 C 6.664061 7.300776 1.373746 8.017095 8.567289 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806558 1.470228 9.274905 9.174913 25 C 4.906909 4.337296 7.253851 5.578289 5.069972 26 C 9.134343 9.162820 2.510949 10.499935 10.528428 27 C 8.129778 7.592927 2.482733 9.429855 8.963018 28 C 10.331752 10.158939 3.780363 11.689538 11.537148 29 C 9.451421 8.762182 3.762700 10.734365 10.121736 30 C 10.479806 9.985237 4.273612 11.801959 11.358463 31 C 11.825694 11.203397 5.702207 13.133291 12.566733 32 H 2.738179 3.859481 4.307831 3.970262 4.827058 33 H 4.139902 4.491908 3.634731 5.471532 5.748345 34 H 2.893779 4.122797 4.799499 4.169900 5.117260 35 H 4.547217 3.840705 4.099330 5.565011 4.988870 36 H 3.346739 3.011416 5.347138 4.128564 3.849931 37 H 4.530112 4.637500 4.293210 5.492589 5.581312 38 H 4.023047 2.901098 4.936316 5.078000 4.221682 39 H 3.352811 1.084089 6.617866 3.867765 2.148219 40 H 2.152991 3.867117 8.657953 1.083438 3.411888 41 H 3.843448 2.165784 8.927990 3.401657 1.084156 42 H 3.699270 4.790491 7.109237 4.386662 5.355535 43 H 7.582532 8.339969 2.220425 8.924877 9.593253 44 H 5.794323 4.888788 7.956046 6.362383 5.528001 45 H 9.254841 9.552133 2.745106 10.623700 10.892633 46 H 7.371368 6.637289 2.671093 8.625677 7.994821 47 H 11.260852 11.187181 4.655543 12.627798 12.564471 48 H 9.793123 8.846762 4.630079 11.020842 10.172418 21 22 23 24 25 21 C 0.000000 22 C 6.881912 0.000000 23 C 5.063874 8.855662 0.000000 24 C 7.827625 2.538461 9.809946 0.000000 25 C 2.090980 7.665364 5.625300 7.948194 0.000000 26 C 8.869160 3.026384 11.110376 1.403718 9.062891 27 C 7.996324 3.776908 9.773099 1.403218 7.763327 28 C 9.908435 4.409872 12.216132 2.425840 9.888844 29 C 9.132407 4.958866 11.008126 2.426748 8.707879 30 C 10.032671 5.218558 12.175430 2.803577 9.731572 31 C 11.259268 6.623473 13.446249 4.232192 10.808406 32 H 4.945081 4.212170 4.845079 5.688501 6.036411 33 H 3.200940 3.826939 6.131359 4.664279 3.871316 34 H 2.646437 4.615841 5.108657 6.064880 4.137499 35 H 6.403968 4.873248 5.722722 4.902776 6.523930 36 H 6.147263 5.781240 4.315744 6.398494 6.582059 37 H 7.005551 4.632298 5.935097 5.352401 7.591964 38 H 3.674876 5.668578 5.125129 5.630425 3.138568 39 H 4.680233 7.284715 3.372950 7.430683 4.273566 40 H 5.044401 8.517363 2.162736 9.989483 6.329243 41 H 5.767348 9.439579 2.145524 9.846998 5.532918 42 H 1.081130 6.952311 5.157133 8.219139 3.150568 43 H 7.618056 1.080610 9.826929 2.948440 8.470734 44 H 3.136696 8.482501 6.216932 8.509211 1.081487 45 H 9.018302 2.729623 11.352687 2.165551 9.438754 46 H 7.395788 4.042900 8.870582 2.147512 7.057114 47 H 10.758862 5.069039 13.205106 3.408739 10.799492 48 H 9.461172 5.900688 11.162475 3.409931 8.811373 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718288 3.718387 2.452951 2.452757 1.428615 32 H 6.808402 6.143536 8.076899 7.522892 8.394713 33 H 5.737300 4.985695 6.842664 6.223807 7.057535 34 H 7.087458 6.531975 8.309370 7.839581 8.647171 35 H 6.243196 4.689270 7.183874 5.876910 7.031759 36 H 7.694162 6.366676 8.754318 7.608194 8.721874 37 H 6.515623 5.540875 7.612549 6.793040 7.738456 38 H 6.950318 5.295604 7.808296 6.372790 7.561275 39 H 8.816591 7.037907 9.704904 8.114776 9.397443 40 H 11.155681 10.252740 12.394148 11.584671 12.596349 41 H 11.226105 9.504222 12.161904 10.585107 11.875154 42 H 9.192589 8.547966 10.312023 9.739889 10.566393 43 H 2.918971 4.322935 4.254899 5.323124 5.299479 44 H 9.622569 8.174522 10.336530 8.997587 10.053732 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410811 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375637 3.252959 0.000000 34 H 10.008985 2.605514 1.778923 0.000000 35 H 8.273441 3.059628 4.266720 4.747887 0.000000 36 H 10.001518 2.495852 4.718874 4.526873 1.776025 37 H 9.047407 2.476031 4.855840 4.878031 1.774296 38 H 8.729637 4.034592 2.598106 3.460081 3.490688 39 H 10.546897 4.319929 4.529529 4.581902 3.540351 40 H 13.954415 4.494531 6.149403 4.651210 6.434438 41 H 13.020479 5.807071 6.601174 6.116756 5.550737 42 H 11.839108 4.907534 3.584448 2.546366 6.838149 43 H 6.633715 5.144526 4.666049 5.396519 5.930008 44 H 11.033601 6.968098 4.765887 5.189772 7.119254 45 H 4.581220 6.840286 5.920938 7.093398 6.713301 46 H 4.596591 5.578247 4.518455 6.038736 3.823329 47 H 2.676191 8.953780 7.720557 9.141091 8.206113 48 H 2.676153 8.052315 6.726638 8.371784 6.088293 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994815 4.822068 0.000000 39 H 3.174317 4.711907 2.413978 0.000000 40 H 4.929035 6.135526 6.056556 4.951112 0.000000 41 H 4.523037 6.289802 4.769812 2.498563 4.300578 42 H 6.410171 7.181034 4.505609 5.348142 4.682221 43 H 6.816210 5.593054 6.662759 8.345199 9.357192 44 H 7.267650 8.338407 3.663385 4.659114 7.148419 45 H 8.007969 6.736555 7.464782 9.317937 11.190513 46 H 5.532266 4.920595 4.403345 6.025971 9.500966 47 H 9.741781 8.530462 8.831878 10.759922 13.294371 48 H 7.851335 7.199980 6.471325 8.093517 11.928970 41 42 43 44 45 41 H 0.000000 42 H 6.227492 0.000000 43 H 10.484702 7.616183 0.000000 44 H 5.801613 4.167719 9.289876 0.000000 45 H 11.662315 9.219418 2.255159 10.080937 0.000000 46 H 8.488817 8.010608 4.795826 7.443587 4.298394 47 H 13.211273 11.115160 4.702440 11.253977 2.452105 48 H 10.531201 10.157166 6.345176 8.983179 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710238137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 373 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 350 253. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000002 -0.000001586 -0.000001049 2 9 -0.000000045 -0.000000400 -0.000000401 3 9 -0.000000395 0.000001975 -0.000000067 4 8 -0.000000065 0.000000822 0.000000319 5 7 0.000000436 -0.000000169 0.000001326 6 7 -0.000000063 -0.000000394 -0.000000611 7 7 0.000000375 0.000000414 0.000001789 8 7 0.000000675 0.000000124 0.000002359 9 7 0.000000098 -0.000000547 0.000000066 10 6 -0.000000067 0.000000315 0.000000045 11 6 -0.000000217 -0.000000001 -0.000000777 12 6 0.000000228 -0.000000364 0.000000575 13 6 -0.000000146 0.000000754 -0.000000002 14 6 -0.000000492 0.000000684 -0.000001300 15 6 -0.000000115 -0.000000581 -0.000000823 16 6 -0.000000120 0.000000393 -0.000000223 17 6 -0.000000228 0.000001561 0.000000215 18 6 -0.000000004 -0.000001055 -0.000000724 19 6 -0.000000216 0.000000779 -0.000000233 20 6 -0.000000319 0.000001986 0.000000178 21 6 0.000000580 -0.000000338 0.000001748 22 6 0.000000098 -0.000001730 -0.000000974 23 6 -0.000000304 0.000001584 -0.000000044 24 6 -0.000000007 -0.000000961 -0.000000574 25 6 0.000000497 0.000000549 0.000002453 26 6 0.000000088 -0.000001598 -0.000000677 27 6 -0.000000047 -0.000000226 -0.000000250 28 6 0.000000147 -0.000001515 -0.000000444 29 6 -0.000000112 -0.000000111 -0.000000155 30 6 0.000000019 -0.000000766 -0.000000205 31 6 0.000000253 -0.000000571 -0.000000140 32 1 -0.000000220 -0.000000318 -0.000001037 33 1 0.000000292 -0.000000652 0.000000639 34 1 0.000000258 -0.000000832 0.000000359 35 1 -0.000000479 0.000001009 -0.000001111 36 1 -0.000000567 0.000001091 -0.000001334 37 1 -0.000000601 0.000000451 -0.000001907 38 1 0.000000079 0.000000863 0.000000885 39 1 -0.000000255 0.000001861 0.000000368 40 1 -0.000000203 0.000000468 -0.000000414 41 1 -0.000000401 0.000002612 0.000000330 42 1 0.000000553 -0.000000801 0.000001574 43 1 0.000000153 -0.000002335 -0.000001028 44 1 0.000000606 0.000000936 0.000002883 45 1 0.000000171 -0.000002167 -0.000000883 46 1 -0.000000089 0.000000278 -0.000000190 47 1 0.000000223 -0.000001975 -0.000000604 48 1 -0.000000053 0.000000482 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002883 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000020 Search for a local minimum. Step number 36 out of a maximum of 288 All quantities 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 36 DE= -3.14D-11 DEPred=-3.86D-11 R= 8.13D-01 Trust test= 8.13D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00106 0.00209 0.00297 0.00337 0.00502 Eigenvalues --- 0.00630 0.00936 0.01270 0.01496 0.01534 Eigenvalues --- 0.01767 0.01815 0.01950 0.02034 0.02052 Eigenvalues --- 0.02117 0.02124 0.02159 0.02165 0.02168 Eigenvalues --- 0.02184 0.02189 0.02201 0.02210 0.02229 Eigenvalues --- 0.02237 0.02263 0.02270 0.02280 0.02458 Eigenvalues --- 0.02500 0.02750 0.02918 0.04130 0.04589 Eigenvalues --- 0.04868 0.04919 0.05350 0.05484 0.05575 Eigenvalues --- 0.05604 0.05758 0.06373 0.06728 0.07231 Eigenvalues --- 0.07595 0.08521 0.08632 0.09590 0.12466 Eigenvalues --- 0.15268 0.15470 0.15823 0.15991 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16011 0.16021 0.16060 0.16653 0.17564 Eigenvalues --- 0.18222 0.19665 0.20585 0.22069 0.22346 Eigenvalues --- 0.22963 0.23187 0.23382 0.23518 0.23736 Eigenvalues --- 0.24003 0.24178 0.24623 0.24877 0.24964 Eigenvalues --- 0.25039 0.25068 0.25398 0.25530 0.25808 Eigenvalues --- 0.26093 0.27480 0.28510 0.29417 0.30429 Eigenvalues --- 0.31452 0.32345 0.33730 0.34451 0.34460 Eigenvalues --- 0.34631 0.34656 0.34833 0.34935 0.35395 Eigenvalues --- 0.35416 0.35430 0.35448 0.35499 0.35533 Eigenvalues --- 0.35585 0.35744 0.35816 0.35856 0.35894 Eigenvalues --- 0.36062 0.41243 0.41459 0.42022 0.42229 Eigenvalues --- 0.43149 0.44053 0.45107 0.45191 0.46261 Eigenvalues --- 0.46564 0.47043 0.47164 0.47402 0.47745 Eigenvalues --- 0.47939 0.48134 0.48728 0.49399 0.51711 Eigenvalues --- 0.53572 0.54585 0.55180 0.56988 0.58443 Eigenvalues --- 0.61368 0.63439 1.25597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-6.30655229D-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: 0.80190 0.19810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 -0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 -0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 0.00000 0.00000 2.61971 R37 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 -0.00000 0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 -0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 -0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 -0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 -0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 -0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 -0.00000 0.00000 -0.00000 2.27437 A6 1.95691 0.00000 -0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 -0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 -0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 -0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 -0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 -0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 -0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 -0.00000 0.00000 0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 0.00000 -0.00000 0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 -0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 -0.00000 0.00000 0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 -0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 -0.00000 0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 -0.00000 0.00000 1.93093 A32 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 -0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 -0.00000 -0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 -0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 -0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 0.00000 -0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 -0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 0.00000 0.00000 -0.00000 0.00000 2.00005 A46 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 -0.00000 -0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 0.00000 -0.00000 0.00000 0.00000 2.11041 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 -0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 -0.00000 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3.14000 D116 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 -0.00000 -0.00000 0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 -0.00000 0.00000 0.00122 D122 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 -0.00000 -0.00000 0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.288005D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595310 2.560098 2 9 0 -3.572669 -1.272251 1.666718 3 9 0 -6.950208 -1.307320 -1.571067 4 8 0 -0.926174 0.488282 -1.189494 5 7 0 -2.337239 2.045233 0.855958 6 7 0 1.552296 -0.731095 0.280557 7 7 0 -2.056179 2.825213 -0.211358 8 7 0 -3.813777 3.660744 0.926646 9 7 0 8.536329 1.812226 -1.368953 10 6 0 -1.598768 -0.113593 -0.111401 11 6 0 -0.842051 -1.436834 0.230534 12 6 0 -1.565809 0.843143 1.104092 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675955 -2.318603 -1.010137 15 6 0 0.497081 -1.198524 0.876670 16 6 0 -3.964460 -0.998943 0.401764 17 6 0 -3.519976 -0.193055 -1.784362 18 6 0 2.634596 -0.650798 1.128936 19 6 0 -5.275870 -1.299027 0.071128 20 6 0 -4.827798 -0.476996 -2.166570 21 6 0 -3.386767 2.555518 1.518535 22 6 0 2.388950 -1.078356 2.411133 23 6 0 -5.685242 -1.026161 -1.225822 24 6 0 3.909274 -0.131163 0.612461 25 6 0 -2.971894 3.777370 -0.126809 26 6 0 5.071612 -0.109702 1.399185 27 6 0 3.974864 0.359445 -0.700559 28 6 0 6.261751 0.388698 0.895834 29 6 0 5.160101 0.859915 -1.215736 30 6 0 6.313194 0.878183 -0.418284 31 6 0 7.538589 1.392828 -0.942203 32 1 0 -1.464043 -1.965964 0.958902 33 1 0 -0.528800 1.131599 1.293852 34 1 0 -1.974402 0.369041 1.996208 35 1 0 -0.042109 -1.822173 -1.746417 36 1 0 -1.646870 -2.529400 -1.465637 37 1 0 -0.212391 -3.269225 -0.733908 38 1 0 -1.187104 1.430078 -1.201685 39 1 0 -2.826933 0.228601 -2.503492 40 1 0 -5.949627 -1.729860 0.802068 41 1 0 -5.179905 -0.279705 -3.172796 42 1 0 -3.793312 2.101923 2.411740 43 1 0 3.058312 -1.114290 3.258708 44 1 0 -3.024263 4.579912 -0.849856 45 1 0 5.054343 -0.489707 2.415202 46 1 0 3.078598 0.343214 -1.310232 47 1 0 7.153841 0.399497 1.512846 48 1 0 5.198793 1.238023 -2.231849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610431 4.273331 6.297522 0.000000 5 N 5.076686 3.631710 6.197544 2.932418 0.000000 6 N 2.562273 5.336624 8.720844 3.129016 4.813270 7 N 5.930687 4.755641 6.548142 2.773970 1.351490 8 N 7.158666 4.994025 6.384155 4.783390 2.189757 9 N 9.352237 12.859127 15.798901 9.556359 11.101307 10 C 3.861747 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369626 2.393664 3.840773 12 C 3.673156 2.969668 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916996 14 C 3.916886 4.080607 6.379937 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023243 4.307639 16 C 5.231486 1.352149 3.591915 3.738331 3.481544 17 C 6.260155 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261434 9.979455 4.399057 5.662354 19 C 6.538940 2.333991 2.345268 4.868624 4.520573 20 C 7.406454 4.111189 2.355565 4.136316 4.658347 21 C 5.961512 3.835144 6.096333 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138961 5.874712 23 C 7.499630 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641532 11.139098 5.197337 6.619284 25 C 7.073821 5.392248 6.615659 4.016512 2.090195 26 C 4.702538 8.726206 12.441095 6.559899 7.734980 27 C 4.976473 8.076614 11.085717 4.927051 6.716195 28 C 6.077493 10.003441 13.546880 7.484970 8.757187 29 C 6.293999 9.440124 12.307833 6.097667 7.868100 30 C 6.766618 10.329661 13.491597 7.290764 8.821321 31 C 8.191202 11.720459 14.751661 8.516546 10.059373 32 H 2.768308 2.329924 6.077217 3.305788 4.106430 33 H 3.272562 3.896493 7.442484 2.595914 2.072904 34 H 3.416607 2.314489 6.347778 3.355846 2.059477 35 H 4.387103 4.941332 6.929478 2.535732 5.195845 36 H 4.784281 3.885971 5.443344 3.114813 5.176261 37 H 3.821648 4.587197 7.067396 3.851740 5.940212 38 H 5.206646 4.606651 6.390866 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850436 40 H 6.940890 2.570399 2.609880 5.841366 5.225282 41 H 8.361934 5.195118 2.599135 4.755788 5.451325 42 H 5.869994 3.462483 6.119778 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183111 6.698340 44 H 8.006805 6.393881 7.112855 4.610723 3.131517 45 H 4.433280 8.694707 12.675492 7.051019 7.968228 46 H 4.908832 7.464001 10.167067 4.009217 6.076228 47 H 6.775794 10.857091 14.537811 8.520396 9.655079 48 H 7.117698 9.921635 12.430352 6.258102 8.184004 6 7 8 9 10 6 N 0.000000 7 N 5.090226 0.000000 8 N 6.964225 2.254399 0.000000 9 N 7.613547 10.703617 12.696926 0.000000 10 C 3.234832 2.975869 4.497714 10.392805 0.000000 11 C 2.496691 4.453586 5.941468 10.053296 1.562213 12 C 3.588734 2.428883 3.608840 10.445490 1.547208 13 C 4.674938 3.425752 4.407560 11.835109 1.535057 14 C 3.025090 5.385343 7.024931 10.102409 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524584 4.317595 4.691577 12.934753 2.577534 17 C 5.502847 3.704995 4.720980 12.228991 2.548756 18 C 1.377523 5.990193 7.759629 6.865595 4.443916 19 C 6.854943 5.239806 5.241084 14.231324 3.867771 20 C 6.838026 4.733847 5.264705 13.582218 3.844791 21 C 6.060426 2.199029 1.324460 12.290252 3.602470 22 C 2.315154 6.471050 7.945854 7.773982 4.816206 23 C 7.398526 5.388164 5.486582 14.502759 4.332896 24 C 2.454675 6.708612 8.609460 5.395591 5.555431 25 C 6.400038 1.323738 1.353564 11.740695 4.126173 26 C 3.744735 7.874832 9.663834 4.833288 6.839287 27 C 2.832085 6.533974 8.614483 4.833662 5.624611 28 C 4.879700 8.737874 10.593560 3.511325 7.940691 29 C 4.217400 7.546249 9.641833 3.511309 6.917339 30 C 5.073885 8.595357 10.588061 2.592014 7.979783 31 C 6.468531 9.728589 11.726562 1.163399 9.297893 32 H 3.329167 4.967445 6.097716 10.940798 2.143590 33 H 2.971086 2.732558 4.162030 9.472611 2.161034 34 H 4.073249 3.303456 3.919512 11.130255 2.194551 35 H 2.800214 5.292550 7.171690 9.324212 2.831203 36 H 4.064204 5.514765 6.981145 11.070529 2.769908 37 H 3.253515 6.388645 7.984478 10.137284 3.502509 38 H 3.791045 1.918969 4.050318 9.732378 1.934193 39 H 5.277271 3.548287 4.951698 11.529041 2.710643 40 H 7.586062 6.077389 5.799654 15.069925 4.730404 41 H 7.579705 5.307381 5.847980 13.991608 4.714263 42 H 6.414316 3.228223 2.153102 12.899521 4.011331 43 H 3.359212 7.329329 8.687064 7.745219 5.835016 44 H 7.101374 2.103291 2.150387 11.898606 4.960478 45 H 4.108444 8.273273 9.903817 5.634089 7.126645 46 H 2.452417 5.808079 7.969597 5.652280 4.850115 47 H 5.845860 9.678917 11.457225 3.494545 8.916815 48 H 4.846293 7.696505 9.852517 3.494774 7.247758 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876086 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458237 5.914248 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834034 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906466 2.533748 3.624963 6.123703 5.439586 22 C 3.914446 4.587007 6.197631 4.757830 2.438891 23 C 5.074064 5.088470 2.797945 5.177826 6.532326 24 C 4.942240 5.582787 7.052454 5.333108 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172392 6.711955 8.344805 6.612004 4.731267 27 C 5.224579 5.847204 7.072569 5.375677 4.124306 28 C 7.364726 7.843506 9.450382 7.687260 5.979219 29 C 6.587304 7.114755 8.343134 6.648668 5.509908 30 C 7.548364 8.024808 9.455165 7.708303 6.310055 31 C 8.922859 9.347702 10.754835 9.014325 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797431 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133505 35 H 2.167194 4.189388 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012734 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788215 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607345 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931638 6.400641 5.626443 43 H 4.948404 5.464102 7.199070 5.798116 3.498729 44 H 6.490804 4.461888 5.034048 7.289016 6.983629 45 H 6.359031 6.879092 8.609559 6.922003 4.861907 46 H 4.573185 5.258270 6.231631 4.612157 3.718028 47 H 8.303657 8.740491 10.432163 8.663671 6.875379 48 H 7.050531 7.552766 8.594976 6.975302 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770292 4.299015 6.832940 4.530035 4.985249 22 C 6.664059 7.300778 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274903 9.174914 25 C 4.906908 4.337298 7.253847 5.578288 5.069974 26 C 9.134341 9.162822 2.510949 10.499933 10.528430 27 C 8.129773 7.592926 2.482733 9.429852 8.963018 28 C 10.331749 10.158941 3.780362 11.689536 11.537151 29 C 9.451416 8.762181 3.762700 10.734362 10.121736 30 C 10.479802 9.985237 4.273612 11.801956 11.358465 31 C 11.825690 11.203398 5.702207 13.133288 12.566735 32 H 2.738178 3.859478 4.307831 3.970261 4.827054 33 H 4.139902 4.491909 3.634723 5.471532 5.748346 34 H 2.893780 4.122798 4.799489 4.169901 5.117262 35 H 4.547222 3.840707 4.099332 5.565016 4.988873 36 H 3.346745 3.011415 5.347140 4.128571 3.849931 37 H 4.530116 4.637499 4.293213 5.492593 5.581312 38 H 4.023045 2.901097 4.936317 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699279 4.790502 7.109224 4.386673 5.355549 43 H 7.582529 8.339970 2.220425 8.924874 9.593253 44 H 5.794321 4.888788 7.956044 6.362380 5.528001 45 H 9.254840 9.552136 2.745106 10.623699 10.892636 46 H 7.371362 6.637286 2.671093 8.625674 7.994821 47 H 11.260850 11.187183 4.655543 12.627796 12.564474 48 H 9.793117 8.846760 4.630079 11.020839 10.172418 21 22 23 24 25 21 C 0.000000 22 C 6.881909 0.000000 23 C 5.063883 8.855661 0.000000 24 C 7.827608 2.538461 9.809946 0.000000 25 C 2.090980 7.665368 5.625300 7.948183 0.000000 26 C 8.869150 3.026384 11.110376 1.403718 9.062889 27 C 7.996295 3.776907 9.773099 1.403218 7.763301 28 C 9.908419 4.409871 12.216132 2.425840 9.888837 29 C 9.132374 4.958866 11.008126 2.426748 8.707849 30 C 10.032646 5.218558 12.175430 2.803577 9.731552 31 C 11.259240 6.623473 13.446250 4.232192 10.808383 32 H 4.945084 4.212170 4.845077 5.688502 6.036412 33 H 3.200938 3.826941 6.131360 4.664265 3.871316 34 H 2.646437 4.615838 5.108659 6.064867 4.137499 35 H 6.403970 4.873247 5.722727 4.902780 6.523929 36 H 6.147269 5.781238 4.315748 6.398498 6.582058 37 H 7.005554 4.632296 5.935099 5.352407 7.591964 38 H 3.674878 5.668585 5.125128 5.630424 3.138568 39 H 4.680242 7.284718 3.372950 7.430685 4.273570 40 H 5.044407 8.517359 2.162736 9.989480 6.329240 41 H 5.767359 9.439580 2.145524 9.847001 5.532921 42 H 1.081130 6.952304 5.157146 8.219119 3.150568 43 H 7.618053 1.080610 9.826927 2.948440 8.470740 44 H 3.136696 8.482507 6.216930 8.509203 1.081487 45 H 9.018301 2.729623 11.352687 2.165551 9.438762 46 H 7.395753 4.042900 8.870581 2.147512 7.057079 47 H 10.758851 5.069039 13.205106 3.408739 10.799490 48 H 9.461132 5.900688 11.162474 3.409931 8.811334 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143537 8.076899 7.522893 8.394714 33 H 5.737293 4.985668 6.842653 6.223780 7.057515 34 H 7.087450 6.531954 8.309358 7.839558 8.647153 35 H 6.243196 4.689280 7.183877 5.876921 7.031766 36 H 7.694163 6.366684 8.754320 7.608203 8.721880 37 H 6.515624 5.540890 7.612553 6.793057 7.738467 38 H 6.950322 5.295593 7.808297 6.372778 7.561269 39 H 8.816595 7.037907 9.704907 8.114776 9.397445 40 H 11.155678 10.252737 12.394145 11.584667 12.596346 41 H 11.226108 9.504224 12.161908 10.585109 11.875158 42 H 9.192575 8.547936 10.312003 9.739855 10.566364 43 H 2.918971 4.322934 4.254899 5.323123 5.299479 44 H 9.622570 8.174498 10.336526 8.997558 10.053714 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375616 3.252962 0.000000 34 H 10.008966 2.605516 1.778923 0.000000 35 H 8.273449 3.059628 4.266716 4.747886 0.000000 36 H 10.001525 2.495852 4.718873 4.526876 1.776025 37 H 9.047420 2.476030 4.855839 4.878032 1.774296 38 H 8.729630 4.034592 2.598106 3.460081 3.490686 39 H 10.546900 4.319926 4.529530 4.581903 3.540351 40 H 13.954412 4.494531 6.149403 4.651211 6.434444 41 H 13.020484 5.807068 6.601174 6.116758 5.550740 42 H 11.839076 4.907538 3.584445 2.546366 6.838152 43 H 6.633714 5.144526 4.666052 5.396516 5.930006 44 H 11.033579 6.968098 4.765888 5.189772 7.119253 45 H 4.581221 6.840284 5.920941 7.093396 6.713297 46 H 4.596591 5.578249 4.518421 6.038711 3.823345 47 H 2.676191 8.953780 7.720550 9.141082 8.206113 48 H 2.676153 8.052317 6.726605 8.371758 6.088308 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822067 0.000000 39 H 3.174312 4.711904 2.413978 0.000000 40 H 4.929043 6.135531 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410180 7.181039 4.505611 5.348152 4.682231 43 H 6.816209 5.593051 6.662767 8.345203 9.357188 44 H 7.267648 8.338406 3.663385 4.659116 7.148415 45 H 8.007966 6.736549 7.464791 9.317941 11.190510 46 H 5.532279 4.920617 4.403325 6.025969 9.500963 47 H 9.741781 8.530462 8.831881 10.759926 13.294368 48 H 7.851348 7.200002 6.471307 8.093516 11.928967 41 42 43 44 45 41 H 0.000000 42 H 6.227506 0.000000 43 H 10.484703 7.616176 0.000000 44 H 5.801614 4.167719 9.289884 0.000000 45 H 11.662318 9.219412 2.255160 10.080948 0.000000 46 H 8.488819 8.010573 4.795826 7.443552 4.298394 47 H 13.211277 11.115144 4.702440 11.253978 2.452106 48 H 10.531204 10.157126 6.345175 8.983138 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711978979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2290. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 350 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000013 -0.000001573 -0.000001065 2 9 -0.000000015 -0.000000380 -0.000000446 3 9 -0.000000393 0.000001976 -0.000000069 4 8 -0.000000038 0.000000819 0.000000274 5 7 0.000000305 -0.000000051 0.000001439 6 7 -0.000000121 -0.000000424 -0.000000676 7 7 0.000000438 0.000000425 0.000001737 8 7 0.000000631 0.000000010 0.000002511 9 7 0.000000081 -0.000000564 0.000000074 10 6 -0.000000028 0.000000284 0.000000040 11 6 -0.000000254 0.000000016 -0.000000784 12 6 0.000000211 -0.000000383 0.000000591 13 6 -0.000000159 0.000000732 0.000000035 14 6 -0.000000480 0.000000664 -0.000001337 15 6 -0.000000112 -0.000000547 -0.000000797 16 6 -0.000000107 0.000000387 -0.000000180 17 6 -0.000000234 0.000001567 0.000000200 18 6 0.000000006 -0.000001038 -0.000000713 19 6 -0.000000203 0.000000779 -0.000000243 20 6 -0.000000322 0.000001989 0.000000169 21 6 0.000000543 -0.000000394 0.000001733 22 6 0.000000054 -0.000001750 -0.000000888 23 6 -0.000000310 0.000001578 -0.000000032 24 6 0.000000085 -0.000000954 -0.000000517 25 6 0.000000586 0.000000548 0.000002376 26 6 0.000000091 -0.000001581 -0.000000687 27 6 -0.000000046 -0.000000232 -0.000000274 28 6 0.000000104 -0.000001503 -0.000000452 29 6 -0.000000033 -0.000000105 -0.000000170 30 6 0.000000026 -0.000000763 -0.000000210 31 6 0.000000213 -0.000000583 -0.000000134 32 1 -0.000000217 -0.000000325 -0.000001015 33 1 0.000000315 -0.000000679 0.000000633 34 1 0.000000248 -0.000000831 0.000000355 35 1 -0.000000493 0.000000999 -0.000001087 36 1 -0.000000565 0.000001093 -0.000001333 37 1 -0.000000609 0.000000454 -0.000001904 38 1 0.000000065 0.000000896 0.000000863 39 1 -0.000000251 0.000001876 0.000000370 40 1 -0.000000200 0.000000465 -0.000000417 41 1 -0.000000401 0.000002615 0.000000329 42 1 0.000000580 -0.000000762 0.000001513 43 1 0.000000162 -0.000002339 -0.000001034 44 1 0.000000605 0.000000972 0.000002858 45 1 0.000000168 -0.000002151 -0.000000896 46 1 -0.000000107 0.000000265 -0.000000211 47 1 0.000000220 -0.000001962 -0.000000605 48 1 -0.000000053 0.000000463 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002858 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000023 Search for a local minimum. Step number 37 out of a maximum of 288 All quantities 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 37 DE= -2.73D-12 DEPred=-3.29D-12 R= 8.30D-01 Trust test= 8.30D-01 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00109 0.00220 0.00289 0.00334 0.00502 Eigenvalues --- 0.00631 0.00939 0.01274 0.01496 0.01535 Eigenvalues --- 0.01767 0.01815 0.01949 0.02034 0.02052 Eigenvalues --- 0.02117 0.02124 0.02158 0.02166 0.02169 Eigenvalues --- 0.02184 0.02188 0.02201 0.02210 0.02229 Eigenvalues --- 0.02237 0.02263 0.02270 0.02279 0.02459 Eigenvalues --- 0.02500 0.02753 0.02919 0.04141 0.04572 Eigenvalues --- 0.04859 0.04921 0.05348 0.05476 0.05564 Eigenvalues --- 0.05601 0.05757 0.06377 0.06746 0.07231 Eigenvalues --- 0.07585 0.08525 0.08624 0.09595 0.12425 Eigenvalues --- 0.15263 0.15382 0.15815 0.15991 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16011 0.16021 0.16059 0.16633 0.17569 Eigenvalues --- 0.18176 0.19650 0.20663 0.22067 0.22337 Eigenvalues --- 0.22963 0.23184 0.23371 0.23518 0.23702 Eigenvalues --- 0.23998 0.24166 0.24624 0.24864 0.24960 Eigenvalues --- 0.25036 0.25070 0.25383 0.25483 0.25808 Eigenvalues --- 0.26016 0.27465 0.28493 0.29394 0.30430 Eigenvalues --- 0.31495 0.32352 0.33728 0.34451 0.34460 Eigenvalues --- 0.34629 0.34648 0.34824 0.34925 0.35394 Eigenvalues --- 0.35416 0.35430 0.35449 0.35499 0.35535 Eigenvalues --- 0.35585 0.35742 0.35816 0.35856 0.35890 Eigenvalues --- 0.36052 0.41242 0.41456 0.42002 0.42225 Eigenvalues --- 0.43130 0.44060 0.45107 0.45188 0.46238 Eigenvalues --- 0.46561 0.47044 0.47166 0.47409 0.47753 Eigenvalues --- 0.47938 0.48134 0.48735 0.49429 0.51722 Eigenvalues --- 0.53583 0.54574 0.55171 0.56986 0.58441 Eigenvalues --- 0.61363 0.63460 1.25597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-7.99391949D-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= 1.09196370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 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 0.000186 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.897633D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595289 2.560100 2 9 0 -3.572668 -1.272266 1.666708 3 9 0 -6.950202 -1.307325 -1.571084 4 8 0 -0.926175 0.488299 -1.189485 5 7 0 -2.337253 2.045230 0.855975 6 7 0 1.552299 -0.731092 0.280554 7 7 0 -2.056193 2.825220 -0.211333 8 7 0 -3.813799 3.660733 0.926672 9 7 0 8.536345 1.812186 -1.368970 10 6 0 -1.598769 -0.113585 -0.111398 11 6 0 -0.842048 -1.436827 0.230531 12 6 0 -1.565818 0.843142 1.104102 13 6 0 -3.049142 -0.441382 -0.492669 14 6 0 -0.675949 -2.318589 -1.010144 15 6 0 0.497082 -1.198515 0.876667 16 6 0 -3.964458 -0.998950 0.401755 17 6 0 -3.519974 -0.193043 -1.784364 18 6 0 2.634598 -0.650789 1.128935 19 6 0 -5.275866 -1.299037 0.071115 20 6 0 -4.827794 -0.476986 -2.166576 21 6 0 -3.386786 2.555504 1.518553 22 6 0 2.388948 -1.078337 2.411135 23 6 0 -5.685237 -1.026163 -1.225834 24 6 0 3.909279 -0.131162 0.612458 25 6 0 -2.971912 3.777372 -0.126779 26 6 0 5.071605 -0.109661 1.399197 27 6 0 3.974882 0.359397 -0.700580 28 6 0 6.261747 0.388729 0.895843 29 6 0 5.160122 0.859856 -1.215760 30 6 0 6.313205 0.878163 -0.418294 31 6 0 7.538602 1.392797 -0.942216 32 1 0 -1.464038 -1.965962 0.958897 33 1 0 -0.528811 1.131600 1.293867 34 1 0 -1.974412 0.369031 1.996214 35 1 0 -0.042104 -1.822154 -1.746422 36 1 0 -1.646864 -2.529386 -1.465646 37 1 0 -0.212383 -3.269210 -0.733920 38 1 0 -1.187109 1.430094 -1.201670 39 1 0 -2.826931 0.228622 -2.503488 40 1 0 -5.949623 -1.729878 0.802050 41 1 0 -5.179900 -0.279689 -3.172802 42 1 0 -3.793333 2.101899 2.411752 43 1 0 3.058309 -1.114269 3.258710 44 1 0 -3.024282 4.579920 -0.849820 45 1 0 5.054325 -0.489624 2.415229 46 1 0 3.078624 0.343135 -1.310265 47 1 0 7.153828 0.399560 1.512866 48 1 0 5.198825 1.237925 -2.231888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610422 4.273330 6.297522 0.000000 5 N 5.076670 3.631710 6.197542 2.932419 0.000000 6 N 2.562273 5.336627 8.720845 3.129019 4.813283 7 N 5.930671 4.755641 6.548142 2.773972 1.351490 8 N 7.158649 4.994024 6.384152 4.783391 2.189757 9 N 9.352238 12.859137 15.798903 9.556368 11.101344 10 C 3.861740 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089656 6.369625 2.393665 3.840773 12 C 3.673141 2.969667 6.385351 2.407405 1.449722 13 C 5.018739 2.372205 4.138974 2.420093 2.916996 14 C 3.916893 4.080602 6.379933 2.823720 5.028444 15 C 1.749970 4.146381 7.839985 3.023241 4.307640 16 C 5.231483 1.352148 3.591915 3.738331 3.481543 17 C 6.260151 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261437 9.979455 4.399056 5.662361 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406452 4.111189 2.355565 4.136317 4.658345 21 C 5.961496 3.835143 6.096329 4.202548 1.341979 22 C 1.712089 6.011044 10.155305 5.138954 5.874706 23 C 7.499629 3.590308 1.341039 4.994355 4.997637 24 C 3.978994 7.641537 11.139099 5.197340 6.619301 25 C 7.073804 5.392248 6.615659 4.016514 2.090194 26 C 4.702538 8.726206 12.441093 6.559893 7.734974 27 C 4.976474 8.076627 11.085721 4.927069 6.716246 28 C 6.077493 10.003443 13.546878 7.484967 8.757191 29 C 6.293999 9.440137 12.307837 6.097684 7.868153 30 C 6.766618 10.329669 13.491598 7.290771 8.821351 31 C 8.191202 11.720468 14.751663 8.516555 10.059407 32 H 2.768309 2.329921 6.077219 3.305788 4.106428 33 H 3.272544 3.896492 7.442483 2.595914 2.072904 34 H 3.416594 2.314488 6.347777 3.355846 2.059476 35 H 4.387108 4.941327 6.929474 2.535735 5.195848 36 H 4.784287 3.885964 5.443339 3.114816 5.176260 37 H 3.821660 4.587191 7.067393 3.851742 5.940212 38 H 5.206634 4.606651 6.390865 0.977350 2.436211 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225281 41 H 8.361932 5.195118 2.599135 4.755789 5.451324 42 H 5.869979 3.462480 6.119772 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183104 6.698332 44 H 8.006788 6.393881 7.112856 4.610726 3.131517 45 H 4.433280 8.694701 12.675488 7.051005 7.968199 46 H 4.908832 7.464019 10.167074 4.009249 6.076302 47 H 6.775794 10.857090 14.537808 8.520389 9.655069 48 H 7.117699 9.921653 12.430358 6.258128 8.184077 6 7 8 9 10 6 N 0.000000 7 N 5.090239 0.000000 8 N 6.964238 2.254399 0.000000 9 N 7.613546 10.703655 12.696975 0.000000 10 C 3.234838 2.975870 4.497714 10.392816 0.000000 11 C 2.496690 4.453587 5.941467 10.053295 1.562213 12 C 3.588747 2.428883 3.608839 10.445518 1.547208 13 C 4.674940 3.425753 4.407559 11.835117 1.535057 14 C 3.025085 5.385345 7.024931 10.102397 2.553700 15 C 1.298968 4.888088 6.496037 8.873385 2.558503 16 C 5.524586 4.317596 4.691576 12.934761 2.577534 17 C 5.502848 3.704995 4.720978 12.228996 2.548756 18 C 1.377523 5.990199 7.759637 6.865595 4.443918 19 C 6.854945 5.239807 5.241082 14.231330 3.867771 20 C 6.838026 4.733848 5.264702 13.582220 3.844791 21 C 6.060439 2.199029 1.324460 12.290296 3.602469 22 C 2.315154 6.471041 7.945847 7.773983 4.816202 23 C 7.398527 5.388165 5.486579 14.502762 4.332895 24 C 2.454675 6.708627 8.609479 5.395591 5.555436 25 C 6.400051 1.323738 1.353564 11.740740 4.126173 26 C 3.744736 7.874823 9.663828 4.833288 6.839284 27 C 2.832084 6.534028 8.614542 4.833662 5.624628 28 C 4.879700 8.737875 10.593564 3.511325 7.940691 29 C 4.217399 7.546306 9.641898 3.511309 6.917356 30 C 5.073885 8.595387 10.588099 2.592014 7.979792 31 C 6.468531 9.728624 11.726606 1.163399 9.297903 32 H 3.329166 4.967445 6.097713 10.940797 2.143590 33 H 2.971102 2.732558 4.162030 9.472642 2.161034 34 H 4.073261 3.303456 3.919512 11.130282 2.194551 35 H 2.800208 5.292555 7.171691 9.324199 2.831204 36 H 4.064200 5.514767 6.981143 11.070517 2.769908 37 H 3.253507 6.388648 7.984478 10.137265 3.502509 38 H 3.791052 1.918971 4.050320 9.732397 1.934193 39 H 5.277272 3.548287 4.951696 11.529044 2.710643 40 H 7.586064 6.077389 5.799652 15.069931 4.730403 41 H 7.579705 5.307382 5.847977 13.991609 4.714263 42 H 6.414330 3.228223 2.153102 12.899564 4.011330 43 H 3.359212 7.329318 8.687055 7.745221 5.835012 44 H 7.101387 2.103291 2.150387 11.898655 4.960479 45 H 4.108446 8.273240 9.903782 5.634089 7.126634 46 H 2.452414 5.808162 7.969683 5.652281 4.850143 47 H 5.845861 9.678904 11.457213 3.494545 8.916811 48 H 4.846291 7.696586 9.852608 3.494774 7.247782 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069809 0.000000 15 C 1.505840 2.911296 3.876085 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814341 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458244 5.914249 4.279829 2.220949 19 C 4.438822 4.406864 2.451882 4.834029 5.829747 20 C 4.749061 4.804223 2.442711 4.686859 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439587 22 C 3.914446 4.587002 6.197629 4.757833 2.438891 23 C 5.074063 5.088468 2.797945 5.177822 6.532326 24 C 4.942240 5.582801 7.052458 5.333103 3.584987 25 C 5.643745 3.478775 4.235295 6.573623 6.148193 26 C 6.172394 6.711952 8.344802 6.612009 4.731268 27 C 5.224577 5.847243 7.072580 5.375656 4.124305 28 C 7.364727 7.843509 9.450381 7.687261 5.979220 29 C 6.587302 7.114795 8.343146 6.648647 5.509907 30 C 7.548364 8.024831 9.455171 7.708293 6.310055 31 C 8.922858 9.347727 10.754842 9.014314 7.720507 32 H 1.094245 2.814695 2.635136 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829550 4.236448 3.133507 35 H 2.167193 4.189390 3.538461 1.091014 2.749590 36 H 2.172195 4.240768 2.696818 1.092974 3.442986 37 H 2.164318 4.703356 4.012732 1.093103 2.717557 38 H 3.223275 2.409257 2.733545 3.788217 3.750410 39 H 3.766741 3.870756 2.131121 3.653092 4.950883 40 H 5.147799 5.092093 3.427726 5.607340 6.468997 41 H 5.633702 5.710888 3.427738 5.396273 7.033531 42 H 5.098077 2.873367 3.931635 6.400638 5.626444 43 H 4.948404 5.464096 7.199068 5.798120 3.498729 44 H 6.490805 4.461888 5.034049 7.289019 6.983629 45 H 6.359034 6.879071 8.609552 6.922019 4.861909 46 H 4.573181 5.258329 6.231649 4.612122 3.718026 47 H 8.303658 8.740485 10.432160 8.663679 6.875380 48 H 7.050528 7.552819 8.594993 6.975272 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832949 4.530032 4.985246 22 C 6.664059 7.300775 1.373746 8.017093 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924215 7.806560 1.470228 9.274905 9.174915 25 C 4.906908 4.337297 7.253853 5.578288 5.069973 26 C 9.134340 9.162819 2.510949 10.499932 10.528427 27 C 8.129783 7.592934 2.482733 9.429860 8.963024 28 C 10.331750 10.158939 3.780363 11.689536 11.537148 29 C 9.451427 8.762190 3.762700 10.734371 10.121742 30 C 10.479809 9.985241 4.273612 11.801961 11.358467 31 C 11.825697 11.203401 5.702207 13.133294 12.566738 32 H 2.738178 3.859481 4.307831 3.970261 4.827057 33 H 4.139901 4.491908 3.634731 5.471532 5.748345 34 H 2.893779 4.122798 4.799497 4.169899 5.117261 35 H 4.547218 3.840706 4.099329 5.565011 4.988871 36 H 3.346739 3.011415 5.347138 4.128565 3.849930 37 H 4.530111 4.637499 4.293211 5.492588 5.581311 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699275 4.790498 7.109234 4.386668 5.355544 43 H 7.582529 8.339968 2.220425 8.924874 9.593252 44 H 5.794322 4.888789 7.956049 6.362381 5.528001 45 H 9.254834 9.552128 2.745106 10.623694 10.892630 46 H 7.371378 6.637300 2.671093 8.625685 7.994831 47 H 11.260848 11.187178 4.655543 12.627794 12.564470 48 H 9.793132 8.846773 4.630079 11.020850 10.172427 21 22 23 24 25 21 C 0.000000 22 C 6.881904 0.000000 23 C 5.063879 8.855660 0.000000 24 C 7.827627 2.538461 9.809947 0.000000 25 C 2.090980 7.665359 5.625300 7.948201 0.000000 26 C 8.869145 3.026384 11.110374 1.403718 9.062880 27 C 7.996349 3.776908 9.773104 1.403218 7.763360 28 C 9.908425 4.409871 12.216131 2.425840 9.888838 29 C 9.132433 4.958867 11.008132 2.426748 8.707914 30 C 10.032680 5.218558 12.175433 2.803578 9.731587 31 C 11.259280 6.623474 13.446253 4.232192 10.808425 32 H 4.945081 4.212170 4.845078 5.688501 6.036411 33 H 3.200939 3.826934 6.131359 4.664282 3.871316 34 H 2.646437 4.615836 5.108657 6.064881 4.137499 35 H 6.403971 4.873249 5.722723 4.902774 6.523933 36 H 6.147266 5.781241 4.315744 6.398493 6.582059 37 H 7.005553 4.632302 5.935096 5.352399 7.591966 38 H 3.674879 5.668578 5.125127 5.630431 3.138570 39 H 4.680239 7.284714 3.372951 7.430686 4.273569 40 H 5.044404 8.517360 2.162736 9.989483 6.329241 41 H 5.767355 9.439578 2.145524 9.847000 5.532920 42 H 1.081130 6.952301 5.157141 8.219139 3.150568 43 H 7.618046 1.080610 9.826926 2.948440 8.470729 44 H 3.136696 8.482497 6.216931 8.509220 1.081487 45 H 9.018270 2.729622 11.352683 2.165551 9.438726 46 H 7.395831 4.042901 8.870590 2.147512 7.057167 47 H 10.758842 5.069038 13.205103 3.408739 10.799475 48 H 9.461212 5.900690 11.162483 3.409931 8.811425 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143534 8.076899 7.522890 8.394713 33 H 5.737289 4.985717 6.842657 6.223827 7.057542 34 H 7.087448 6.531990 8.309363 7.839595 8.647176 35 H 6.243202 4.689257 7.183878 5.876898 7.031755 36 H 7.694168 6.366665 8.754322 7.608183 8.721871 37 H 6.515633 5.540857 7.612556 6.793023 7.738451 38 H 6.950314 5.295625 7.808295 6.372811 7.561284 39 H 8.816590 7.037915 9.704904 8.114784 9.397448 40 H 11.155678 10.252744 12.394146 11.584675 12.596351 41 H 11.226105 9.504228 12.161905 10.585113 11.875158 42 H 9.192572 8.547987 10.312011 9.739911 10.566399 43 H 2.918970 4.322936 4.254899 5.323126 5.299481 44 H 9.622559 8.174558 10.336526 8.997626 10.053750 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375646 3.252960 0.000000 34 H 10.008991 2.605513 1.778923 0.000000 35 H 8.273437 3.059628 4.266720 4.747886 0.000000 36 H 10.001514 2.495852 4.718874 4.526873 1.776025 37 H 9.047401 2.476030 4.855840 4.878030 1.774296 38 H 8.729648 4.034592 2.598107 3.460081 3.490689 39 H 10.546903 4.319929 4.529529 4.581902 3.540352 40 H 13.954418 4.494530 6.149402 4.651210 6.434438 41 H 13.020484 5.807071 6.601174 6.116757 5.550739 42 H 11.839116 4.907534 3.584445 2.546366 6.838151 43 H 6.633716 5.144526 4.666044 5.396513 5.930009 44 H 11.033622 6.968098 4.765887 5.189772 7.119257 45 H 4.581221 6.840288 5.920915 7.093377 6.713313 46 H 4.596591 5.578244 4.518492 6.038762 3.823304 47 H 2.676191 8.953781 7.720543 9.141079 8.206120 48 H 2.676153 8.052313 6.726668 8.371806 6.088275 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994814 4.822069 0.000000 39 H 3.174316 4.711907 2.413977 0.000000 40 H 4.929035 6.135525 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769810 2.498563 4.300578 42 H 6.410175 7.181036 4.505612 5.348148 4.682227 43 H 6.816212 5.593058 6.662759 8.345199 9.357189 44 H 7.267651 8.338409 3.663387 4.659116 7.148416 45 H 8.007981 6.736576 7.464770 9.317933 11.190507 46 H 5.532247 4.920564 4.403380 6.025984 9.500974 47 H 9.741788 8.530474 8.831871 10.759920 13.294367 48 H 7.851319 7.199955 6.471355 8.093529 11.928978 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484701 7.616171 0.000000 44 H 5.801614 4.167719 9.289872 0.000000 45 H 11.662312 9.219385 2.255155 10.080909 0.000000 46 H 8.488826 8.010646 4.795829 7.443643 4.298394 47 H 13.211272 11.115138 4.702439 11.253961 2.452105 48 H 10.531210 10.157201 6.345179 8.983236 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8708642048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3400 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2351 1754. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000017 -0.000001611 -0.000000970 2 9 -0.000000069 -0.000000429 -0.000000328 3 9 -0.000000352 0.000001984 -0.000000051 4 8 -0.000000070 0.000000857 0.000000352 5 7 0.000000694 -0.000000202 0.000001029 6 7 -0.000000018 -0.000000347 -0.000000558 7 7 0.000000246 0.000000484 0.000001885 8 7 0.000000575 0.000000281 0.000002236 9 7 0.000000122 -0.000000528 0.000000051 10 6 -0.000000018 0.000000263 0.000000046 11 6 -0.000000228 0.000000025 -0.000000850 12 6 0.000000195 -0.000000291 0.000000616 13 6 -0.000000074 0.000000807 -0.000000033 14 6 -0.000000494 0.000000688 -0.000001325 15 6 -0.000000076 -0.000000584 -0.000000851 16 6 -0.000000198 0.000000364 -0.000000196 17 6 -0.000000319 0.000001571 0.000000112 18 6 0.000000020 -0.000001069 -0.000000714 19 6 -0.000000278 0.000000775 -0.000000271 20 6 -0.000000334 0.000001963 0.000000246 21 6 0.000000534 -0.000000345 0.000001865 22 6 0.000000119 -0.000001723 -0.000001077 23 6 -0.000000273 0.000001603 -0.000000090 24 6 -0.000000079 -0.000000966 -0.000000620 25 6 0.000000646 0.000000376 0.000002469 26 6 0.000000035 -0.000001599 -0.000000680 27 6 -0.000000019 -0.000000242 -0.000000192 28 6 0.000000201 -0.000001521 -0.000000436 29 6 -0.000000150 -0.000000109 -0.000000151 30 6 0.000000010 -0.000000750 -0.000000251 31 6 0.000000211 -0.000000595 -0.000000109 32 1 -0.000000238 -0.000000331 -0.000001034 33 1 0.000000279 -0.000000645 0.000000640 34 1 0.000000267 -0.000000853 0.000000377 35 1 -0.000000468 0.000001014 -0.000001119 36 1 -0.000000576 0.000001105 -0.000001309 37 1 -0.000000591 0.000000457 -0.000001891 38 1 0.000000088 0.000000817 0.000000921 39 1 -0.000000249 0.000001844 0.000000376 40 1 -0.000000201 0.000000470 -0.000000411 41 1 -0.000000392 0.000002608 0.000000350 42 1 0.000000513 -0.000000839 0.000001662 43 1 0.000000137 -0.000002328 -0.000001035 44 1 0.000000587 0.000000936 0.000002897 45 1 0.000000192 -0.000002187 -0.000000883 46 1 -0.000000075 0.000000294 -0.000000180 47 1 0.000000231 -0.000001985 -0.000000605 48 1 -0.000000044 0.000000494 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002897 RMS 0.000000899 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 0.000000056 Search for a local minimum. Step number 38 out of a maximum of 288 All quantities 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 38 DE= -3.64D-12 DEPred=-4.90D-12 R= 7.43D-01 Trust test= 7.43D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00107 0.00199 0.00307 0.00337 0.00503 Eigenvalues --- 0.00629 0.00938 0.01268 0.01496 0.01537 Eigenvalues --- 0.01767 0.01818 0.01952 0.02034 0.02052 Eigenvalues --- 0.02117 0.02124 0.02159 0.02166 0.02169 Eigenvalues --- 0.02184 0.02190 0.02201 0.02211 0.02229 Eigenvalues --- 0.02237 0.02263 0.02270 0.02280 0.02458 Eigenvalues --- 0.02500 0.02751 0.02918 0.04127 0.04588 Eigenvalues --- 0.04870 0.04920 0.05341 0.05480 0.05571 Eigenvalues --- 0.05601 0.05758 0.06358 0.06744 0.07228 Eigenvalues --- 0.07580 0.08515 0.08626 0.09591 0.12453 Eigenvalues --- 0.15270 0.15431 0.15815 0.15991 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16006 Eigenvalues --- 0.16011 0.16020 0.16059 0.16635 0.17570 Eigenvalues --- 0.18209 0.19694 0.20596 0.22068 0.22340 Eigenvalues --- 0.22964 0.23184 0.23359 0.23517 0.23749 Eigenvalues --- 0.24006 0.24188 0.24612 0.24871 0.24963 Eigenvalues --- 0.25041 0.25069 0.25386 0.25525 0.25807 Eigenvalues --- 0.26041 0.27482 0.28502 0.29411 0.30447 Eigenvalues --- 0.31522 0.32351 0.33730 0.34452 0.34460 Eigenvalues --- 0.34631 0.34660 0.34836 0.34928 0.35393 Eigenvalues --- 0.35416 0.35431 0.35449 0.35499 0.35535 Eigenvalues --- 0.35585 0.35737 0.35816 0.35852 0.35906 Eigenvalues --- 0.36058 0.41240 0.41454 0.42063 0.42231 Eigenvalues --- 0.43156 0.44094 0.45107 0.45191 0.46267 Eigenvalues --- 0.46559 0.47049 0.47158 0.47412 0.47754 Eigenvalues --- 0.47941 0.48134 0.48733 0.49387 0.51701 Eigenvalues --- 0.53594 0.54576 0.55184 0.56986 0.58438 Eigenvalues --- 0.61357 0.63457 1.25598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.69412275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07485583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 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2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 0.00000 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0.00000 0.00001 0.00001 0.00980 D103 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00348 D104 -3.13265 0.00000 0.00000 0.00001 0.00001 -3.13264 D105 3.13799 -0.00000 0.00000 -0.00001 -0.00001 3.13798 D106 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D108 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13437 0.00000 0.00000 -0.00001 -0.00001 3.13436 D112 -0.00453 -0.00000 0.00000 -0.00001 -0.00001 -0.00454 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000490 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-3.309577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763586 -1.595339 2.560097 2 9 0 -3.572671 -1.272225 1.666732 3 9 0 -6.950216 -1.307319 -1.571046 4 8 0 -0.926171 0.488256 -1.189508 5 7 0 -2.337220 2.045239 0.855930 6 7 0 1.552289 -0.731098 0.280563 7 7 0 -2.056165 2.825201 -0.211400 8 7 0 -3.813739 3.660768 0.926614 9 7 0 8.536306 1.812284 -1.368930 10 6 0 -1.598765 -0.113603 -0.111407 11 6 0 -0.842055 -1.436845 0.230541 12 6 0 -1.565797 0.843147 1.104076 13 6 0 -3.049144 -0.441392 -0.492664 14 6 0 -0.675963 -2.318625 -1.010123 15 6 0 0.497077 -1.198536 0.876674 16 6 0 -3.964462 -0.998932 0.401775 17 6 0 -3.519978 -0.193077 -1.784363 18 6 0 2.634593 -0.650810 1.128938 19 6 0 -5.275875 -1.299013 0.071146 20 6 0 -4.827802 -0.477016 -2.166564 21 6 0 -3.386733 2.555546 1.518514 22 6 0 2.388952 -1.078381 2.411132 23 6 0 -5.685247 -1.026163 -1.225807 24 6 0 3.909267 -0.131164 0.612466 25 6 0 -2.971868 3.777368 -0.126853 26 6 0 5.071623 -0.109772 1.399165 27 6 0 3.974835 0.359526 -0.700525 28 6 0 6.261758 0.388643 0.895818 29 6 0 5.160067 0.860011 -1.215696 30 6 0 6.313179 0.878212 -0.418270 31 6 0 7.538569 1.392873 -0.942183 32 1 0 -1.464050 -1.965965 0.958913 33 1 0 -0.528785 1.131597 1.293829 34 1 0 -1.974391 0.369056 1.996198 35 1 0 -0.042114 -1.822204 -1.746407 36 1 0 -1.646879 -2.529421 -1.465622 37 1 0 -0.212403 -3.269246 -0.733886 38 1 0 -1.187100 1.430052 -1.201710 39 1 0 -2.826934 0.228564 -2.503500 40 1 0 -5.949633 -1.729831 0.802093 41 1 0 -5.179909 -0.279737 -3.172793 42 1 0 -3.793272 2.101967 2.411731 43 1 0 3.058316 -1.114318 3.258704 44 1 0 -3.024238 4.579900 -0.849912 45 1 0 5.054372 -0.489846 2.415156 46 1 0 3.078555 0.343347 -1.310179 47 1 0 7.153863 0.399389 1.512810 48 1 0 5.198742 1.238184 -2.231787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439103 0.000000 3 F 8.755116 4.678916 0.000000 4 O 4.610444 4.273332 6.297522 0.000000 5 N 5.076711 3.631709 6.197548 2.932418 0.000000 6 N 2.562273 5.336619 8.720842 3.129009 4.813250 7 N 5.930714 4.755636 6.548137 2.773967 1.351490 8 N 7.158690 4.994027 6.384174 4.783394 2.189758 9 N 9.352236 12.859112 15.798897 9.556344 11.101254 10 C 3.861759 2.898360 5.673934 1.406030 2.478236 11 C 2.833732 3.089662 6.369625 2.393664 3.840773 12 C 3.673178 2.969668 6.385354 2.407404 1.449723 13 C 5.018750 2.372205 4.138974 2.420093 2.916998 14 C 3.916876 4.080616 6.379940 2.823714 5.028443 15 C 1.749970 4.146381 7.839984 3.023245 4.307638 16 C 5.231491 1.352149 3.591915 3.738332 3.481545 17 C 6.260160 3.616268 3.612973 2.746980 3.657885 18 C 2.537916 6.261430 9.979453 4.399057 5.662344 19 C 6.538943 2.333991 2.345268 4.868624 4.520575 20 C 7.406457 4.111189 2.355565 4.136316 4.658352 21 C 5.961534 3.835149 6.096353 4.202552 1.341979 22 C 1.712090 6.011045 10.155305 5.138969 5.874722 23 C 7.499632 3.590307 1.341039 4.994355 4.997642 24 C 3.978993 7.641525 11.139096 5.197332 6.619260 25 C 7.073847 5.392245 6.615663 4.016513 2.090194 26 C 4.702537 8.726208 12.441097 6.559908 7.734994 27 C 4.976472 8.076594 11.085708 4.927021 6.716116 28 C 6.077492 10.003439 13.546881 7.484974 8.757187 29 C 6.293998 9.440103 12.307825 6.097638 7.868019 30 C 6.766617 10.329649 13.491593 7.290752 8.821278 31 C 8.191201 11.720446 14.751658 8.516532 10.059324 32 H 2.768306 2.329929 6.077214 3.305787 4.106433 33 H 3.272589 3.896493 7.442486 2.595913 2.072904 34 H 3.416629 2.314488 6.347780 3.355846 2.059477 35 H 4.387094 4.941339 6.929483 2.535728 5.195843 36 H 4.784273 3.885983 5.443348 3.114808 5.176262 37 H 3.821629 4.587206 7.067398 3.851737 5.940212 38 H 5.206665 4.606649 6.390862 0.977350 2.436209 39 H 6.469812 4.494366 4.497762 2.325277 3.850441 40 H 6.940892 2.570399 2.609880 5.841366 5.225283 41 H 8.361936 5.195118 2.599135 4.755788 5.451331 42 H 5.870013 3.462494 6.119808 4.877833 2.131624 43 H 2.446471 6.821239 11.114606 6.183120 6.698353 44 H 8.006832 6.393876 7.112854 4.610723 3.131517 45 H 4.433280 8.694719 12.675497 7.051042 7.968280 46 H 4.908831 7.463972 10.167055 4.009163 6.076108 47 H 6.775794 10.857095 14.537815 8.520409 9.655100 48 H 7.117697 9.921608 12.430340 6.258059 8.183890 6 7 8 9 10 6 N 0.000000 7 N 5.090210 0.000000 8 N 6.964204 2.254399 0.000000 9 N 7.613547 10.703565 12.696851 0.000000 10 C 3.234824 2.975866 4.497718 10.392789 0.000000 11 C 2.496691 4.453584 5.941471 10.053298 1.562213 12 C 3.588716 2.428883 3.608840 10.445452 1.547208 13 C 4.674933 3.425748 4.407570 11.835098 1.535057 14 C 3.025098 5.385337 7.024936 10.102427 2.553699 15 C 1.298969 4.888088 6.496035 8.873385 2.558504 16 C 5.524580 4.317589 4.691586 12.934742 2.577535 17 C 5.502843 3.704992 4.720997 12.228983 2.548756 18 C 1.377522 5.990189 7.759615 6.865595 4.443914 19 C 6.854940 5.239800 5.241096 14.231315 3.867771 20 C 6.838023 4.733844 5.264725 13.582212 3.844791 21 C 6.060404 2.199029 1.324461 12.290184 3.602475 22 C 2.315154 6.471066 7.945861 7.773980 4.816211 23 C 7.398523 5.388159 5.486600 14.502752 4.332896 24 C 2.454674 6.708594 8.609429 5.395591 5.555423 25 C 6.400020 1.323738 1.353564 11.740629 4.126173 26 C 3.744733 7.874855 9.663847 4.833288 6.839293 27 C 2.832088 6.533893 8.614387 4.833662 5.624583 28 C 4.879699 8.737883 10.593555 3.511325 7.940692 29 C 4.217402 7.546164 9.641729 3.511309 6.917311 30 C 5.073885 8.595317 10.588003 2.592014 7.979770 31 C 6.468532 9.728542 11.726494 1.163399 9.297878 32 H 3.329168 4.967445 6.097722 10.940801 2.143590 33 H 2.971063 2.732562 4.162028 9.472565 2.161034 34 H 4.073232 3.303456 3.919512 11.130217 2.194551 35 H 2.800221 5.292543 7.171692 9.324230 2.831202 36 H 4.064210 5.514758 6.981154 11.070546 2.769908 37 H 3.253527 6.388641 7.984483 10.137314 3.502509 38 H 3.791036 1.918965 4.050320 9.732352 1.934192 39 H 5.277267 3.548286 4.951716 11.529034 2.710643 40 H 7.586060 6.077383 5.799664 15.069915 4.730404 41 H 7.579703 5.307379 5.848003 13.991606 4.714263 42 H 6.414294 3.228223 2.153102 12.899450 4.011338 43 H 3.359212 7.329349 8.687073 7.745216 5.835023 44 H 7.101358 2.103291 2.150387 11.898540 4.960477 45 H 4.108440 8.273335 9.903876 5.634090 7.126663 46 H 2.452423 5.807948 7.969457 5.652280 4.850070 47 H 5.845858 9.678950 11.457247 3.494545 8.916823 48 H 4.846296 7.696380 9.852372 3.494774 7.247720 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906205 3.069813 0.000000 15 C 1.505840 2.911293 3.876085 2.488097 0.000000 16 C 3.157613 3.104847 1.395952 3.814352 4.491181 17 C 3.574642 3.638085 1.397080 3.633982 4.922276 18 C 3.675874 4.458228 5.914246 4.279832 2.220949 19 C 4.438824 4.406866 2.451882 4.834040 5.829747 20 C 4.749059 4.804226 2.442711 4.686860 6.175454 21 C 4.906470 2.533748 3.624975 6.123710 5.439584 22 C 3.914446 4.587015 6.197635 4.757824 2.438891 23 C 5.074063 5.088471 2.797945 5.177829 6.532326 24 C 4.942240 5.582767 7.052449 5.333115 3.584987 25 C 5.643745 3.478775 4.235296 6.573620 6.148192 26 C 6.172390 6.711965 8.344809 6.611992 4.731265 27 C 5.224582 5.847142 7.072549 5.375710 4.124307 28 C 7.364724 7.843505 9.450383 7.687254 5.979218 29 C 6.587307 7.114694 8.343115 6.648701 5.509910 30 C 7.548365 8.024776 9.455156 7.708317 6.310055 31 C 8.922861 9.347666 10.754825 9.014342 7.720508 32 H 1.094245 2.814700 2.635132 2.150012 2.107542 33 H 2.797430 1.092979 3.466707 4.151371 2.579909 34 H 2.767853 1.089768 2.829551 4.236451 3.133502 35 H 2.167193 4.189385 3.538465 1.091014 2.749589 36 H 2.172195 4.240770 2.696823 1.092974 3.442986 37 H 2.164318 4.703355 4.012735 1.093103 2.717556 38 H 3.223274 2.409256 2.733543 3.788211 3.750414 39 H 3.766737 3.870759 2.131121 3.653084 4.950883 40 H 5.147802 5.092095 3.427727 5.607353 6.468996 41 H 5.633698 5.710891 3.427738 5.396271 7.033531 42 H 5.098085 2.873367 3.931656 6.400651 5.626439 43 H 4.948403 5.464112 7.199074 5.798110 3.498729 44 H 6.490803 4.461888 5.034047 7.289013 6.983630 45 H 6.359026 6.879131 8.609572 6.921972 4.861903 46 H 4.573192 5.258177 6.231600 4.612215 3.718031 47 H 8.303654 8.740506 10.432170 8.663657 6.875378 48 H 7.050536 7.552683 8.594949 6.975350 6.140504 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648119 6.824631 0.000000 19 C 1.385340 2.783735 8.007159 0.000000 20 C 2.759370 1.391798 8.159527 2.425653 0.000000 21 C 3.770304 4.299033 6.832924 4.530050 4.985270 22 C 6.664061 7.300781 1.373746 8.017093 8.567292 23 C 2.368727 2.386296 8.654793 1.387126 1.386289 24 C 7.924206 7.806556 1.470228 9.274898 9.174912 25 C 4.906907 4.337303 7.253839 5.578288 5.069980 26 C 9.134344 9.162827 2.510948 10.499935 10.528433 27 C 8.129755 7.592911 2.482733 9.429839 8.963007 28 C 10.331749 10.158944 3.780362 11.689536 11.537153 29 C 9.451398 8.762166 3.762700 10.734348 10.121725 30 C 10.479793 9.985231 4.273611 11.801949 11.358461 31 C 11.825679 11.203391 5.702207 13.133280 12.566731 32 H 2.738178 3.859474 4.307832 3.970260 4.827050 33 H 4.139902 4.491911 3.634711 5.471533 5.748348 34 H 2.893780 4.122800 4.799479 4.169901 5.117263 35 H 4.547228 3.840707 4.099333 5.565023 4.988875 36 H 3.346754 3.011411 5.347141 4.128580 3.849930 37 H 4.530122 4.637496 4.293217 5.492599 5.581310 38 H 4.023043 2.901095 4.936319 5.077995 4.221678 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657947 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699298 4.790524 7.109204 4.386698 5.355576 43 H 7.582531 8.339974 2.220425 8.924874 9.593256 44 H 5.794318 4.888790 7.956038 6.362377 5.528003 45 H 9.254850 9.552147 2.745104 10.623706 10.892644 46 H 7.371336 6.637261 2.671094 8.625653 7.994803 47 H 11.260855 11.187191 4.655542 12.627800 12.564481 48 H 9.793092 8.846738 4.630079 11.020820 10.172402 21 22 23 24 25 21 C 0.000000 22 C 6.881914 0.000000 23 C 5.063902 8.855662 0.000000 24 C 7.827577 2.538460 9.809943 0.000000 25 C 2.090980 7.665381 5.625303 7.948159 0.000000 26 C 8.869157 3.026385 11.110378 1.403718 9.062910 27 C 7.996207 3.776905 9.773088 1.403218 7.763210 28 C 9.908411 4.409871 12.216133 2.425840 9.888841 29 C 9.132280 4.958864 11.008115 2.426748 8.707751 30 C 10.032591 5.218556 12.175425 2.803577 9.731502 31 C 11.259177 6.623471 13.446244 4.232192 10.808324 32 H 4.945091 4.212169 4.845073 5.688503 6.036413 33 H 3.200934 3.826952 6.131361 4.664240 3.871317 34 H 2.646437 4.615844 5.108660 6.064847 4.137499 35 H 6.403973 4.873241 5.722732 4.902786 6.523926 36 H 6.147280 5.781234 4.315752 6.398503 6.582058 37 H 7.005561 4.632287 5.935102 5.352419 7.591963 38 H 3.674880 5.668599 5.125124 5.630417 3.138568 39 H 4.680258 7.284722 3.372950 7.430683 4.273578 40 H 5.044420 8.517359 2.162736 9.989475 6.329240 41 H 5.767380 9.439582 2.145524 9.846999 5.532929 42 H 1.081130 6.952303 5.157175 8.219084 3.150568 43 H 7.618059 1.080610 9.826928 2.948438 8.470757 44 H 3.136696 8.482523 6.216929 8.509181 1.081487 45 H 9.018350 2.729625 11.352694 2.165551 9.438827 46 H 7.395626 4.042898 8.870564 2.147512 7.056938 47 H 10.758867 5.069039 13.205111 3.408739 10.799521 48 H 9.461004 5.900685 11.162459 3.409931 8.811190 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808399 6.143542 8.076898 7.522898 8.394716 33 H 5.737305 4.985593 6.842651 6.223706 7.057475 34 H 7.087457 6.531899 8.309355 7.839502 8.647121 35 H 6.243184 4.689317 7.183871 5.876956 7.031780 36 H 7.694151 6.366714 8.754315 7.608234 8.721893 37 H 6.515606 5.540944 7.612546 6.793110 7.738491 38 H 6.950340 5.295544 7.808306 6.372729 7.561249 39 H 8.816601 7.037892 9.704912 8.114761 9.397440 40 H 11.155679 10.252724 12.394144 11.584653 12.596338 41 H 11.226112 9.504215 12.161911 10.585101 11.875156 42 H 9.192576 8.547849 10.311989 9.739762 10.566307 43 H 2.918973 4.322930 4.254899 5.323119 5.299476 44 H 9.622595 8.174405 10.336534 8.997456 10.053664 45 H 1.084893 3.405040 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873843 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795055 0.000000 33 H 8.375573 3.252965 0.000000 34 H 10.008931 2.605520 1.778923 0.000000 35 H 8.273466 3.059628 4.266710 4.747885 0.000000 36 H 10.001541 2.495852 4.718872 4.526879 1.776025 37 H 9.047448 2.476031 4.855836 4.878033 1.774297 38 H 8.729607 4.034591 2.598109 3.460080 3.490681 39 H 10.546894 4.319920 4.529532 4.581905 3.540347 40 H 13.954403 4.494531 6.149404 4.651211 6.434452 41 H 13.020481 5.807062 6.601176 6.116760 5.550741 42 H 11.839011 4.907549 3.584438 2.546365 6.838159 43 H 6.633711 5.144525 4.666066 5.396523 5.930000 44 H 11.033519 6.968098 4.765890 5.189772 7.119249 45 H 4.581221 6.840278 5.920988 7.093430 6.713267 46 H 4.596591 5.578258 4.518307 6.038630 3.823411 47 H 2.676191 8.953777 7.720568 9.141094 8.206098 48 H 2.676153 8.052325 6.726507 8.371683 6.088361 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994806 4.822064 0.000000 39 H 3.174303 4.711897 2.413977 0.000000 40 H 4.929054 6.135539 6.056551 4.951112 0.000000 41 H 4.523032 6.289797 4.769809 2.498563 4.300578 42 H 6.410197 7.181049 4.505614 5.348172 4.682255 43 H 6.816204 5.593040 6.662783 8.345208 9.357187 44 H 7.267645 8.338404 3.663384 4.659121 7.148411 45 H 8.007937 6.736502 7.464831 9.317954 11.190517 46 H 5.532330 4.920706 4.403238 6.025942 9.500944 47 H 9.741767 8.530439 8.831905 10.759936 13.294371 48 H 7.851393 7.200078 6.471233 8.093493 11.928948 41 42 43 44 45 41 H 0.000000 42 H 6.227535 0.000000 43 H 10.484705 7.616175 0.000000 44 H 5.801618 4.167719 9.289904 0.000000 45 H 11.662326 9.219454 2.255167 10.081019 0.000000 46 H 8.488804 8.010454 4.795821 7.443407 4.298394 47 H 13.211284 11.115152 4.702442 11.254015 2.452107 48 H 10.531191 10.157002 6.345170 8.982986 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743418 0.0623749 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8715105509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000002 0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 335. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1407 335. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3347 2808. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001548 -0.000001035 2 9 0.000000056 -0.000000348 -0.000000476 3 9 -0.000000418 0.000001982 -0.000000083 4 8 -0.000000167 0.000000888 0.000000200 5 7 0.000000339 -0.000000006 0.000001637 6 7 -0.000000245 -0.000000538 -0.000000685 7 7 0.000000402 0.000000389 0.000001624 8 7 0.000000678 -0.000000112 0.000002508 9 7 0.000000137 -0.000000559 0.000000068 10 6 0.000000108 0.000000111 -0.000000016 11 6 -0.000000339 0.000000156 -0.000000739 12 6 0.000000143 -0.000000394 0.000000635 13 6 -0.000000207 0.000000725 0.000000119 14 6 -0.000000489 0.000000602 -0.000001417 15 6 -0.000000060 -0.000000509 -0.000000880 16 6 -0.000000034 0.000000406 -0.000000235 17 6 -0.000000234 0.000001581 0.000000216 18 6 0.000000087 -0.000001031 -0.000000637 19 6 -0.000000201 0.000000787 -0.000000234 20 6 -0.000000286 0.000002007 0.000000147 21 6 0.000000402 -0.000000419 0.000001672 22 6 0.000000019 -0.000001763 -0.000000883 23 6 -0.000000334 0.000001542 0.000000001 24 6 0.000000061 -0.000000914 -0.000000491 25 6 0.000000605 0.000000661 0.000002453 26 6 0.000000169 -0.000001584 -0.000000679 27 6 -0.000000017 -0.000000212 -0.000000317 28 6 0.000000105 -0.000001421 -0.000000589 29 6 0.000000104 -0.000000111 -0.000000116 30 6 0.000000136 -0.000000737 -0.000000220 31 6 -0.000000068 -0.000000683 -0.000000052 32 1 -0.000000189 -0.000000332 -0.000001015 33 1 0.000000332 -0.000000721 0.000000628 34 1 0.000000255 -0.000000836 0.000000370 35 1 -0.000000499 0.000000985 -0.000001041 36 1 -0.000000578 0.000001093 -0.000001313 37 1 -0.000000608 0.000000441 -0.000001890 38 1 0.000000119 0.000000962 0.000000788 39 1 -0.000000239 0.000001891 0.000000381 40 1 -0.000000195 0.000000463 -0.000000417 41 1 -0.000000414 0.000002617 0.000000314 42 1 0.000000622 -0.000000730 0.000001473 43 1 0.000000199 -0.000002341 -0.000001028 44 1 0.000000617 0.000000970 0.000002855 45 1 0.000000162 -0.000002128 -0.000000867 46 1 -0.000000126 0.000000248 -0.000000227 47 1 0.000000178 -0.000001965 -0.000000599 48 1 -0.000000067 0.000000435 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002855 RMS 0.000000897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000073 Search for a local minimum. Step number 39 out of a maximum of 288 All quantities 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 39 DE= 9.09D-12 DEPred=-3.31D-11 R=-2.75D-01 Trust test=-2.75D-01 RLast= 2.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00112 0.00225 0.00278 0.00333 0.00501 Eigenvalues --- 0.00631 0.00940 0.01274 0.01496 0.01535 Eigenvalues --- 0.01767 0.01818 0.01950 0.02034 0.02052 Eigenvalues --- 0.02117 0.02124 0.02157 0.02166 0.02170 Eigenvalues --- 0.02184 0.02188 0.02201 0.02211 0.02229 Eigenvalues --- 0.02237 0.02263 0.02270 0.02280 0.02459 Eigenvalues --- 0.02500 0.02754 0.02914 0.04153 0.04571 Eigenvalues --- 0.04857 0.04925 0.05355 0.05474 0.05561 Eigenvalues --- 0.05601 0.05759 0.06391 0.06758 0.07226 Eigenvalues --- 0.07581 0.08521 0.08623 0.09601 0.12412 Eigenvalues --- 0.15281 0.15308 0.15804 0.15992 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16006 Eigenvalues --- 0.16011 0.16020 0.16060 0.16622 0.17576 Eigenvalues --- 0.18176 0.19671 0.20756 0.22066 0.22333 Eigenvalues --- 0.22963 0.23181 0.23395 0.23520 0.23676 Eigenvalues --- 0.23997 0.24188 0.24627 0.24844 0.24951 Eigenvalues --- 0.25034 0.25065 0.25370 0.25432 0.25807 Eigenvalues --- 0.25999 0.27457 0.28492 0.29390 0.30413 Eigenvalues --- 0.31541 0.32362 0.33728 0.34452 0.34461 Eigenvalues --- 0.34627 0.34647 0.34822 0.34922 0.35389 Eigenvalues --- 0.35415 0.35431 0.35448 0.35499 0.35537 Eigenvalues --- 0.35585 0.35737 0.35816 0.35849 0.35903 Eigenvalues --- 0.36046 0.41240 0.41460 0.42033 0.42227 Eigenvalues --- 0.43132 0.44059 0.45108 0.45187 0.46242 Eigenvalues --- 0.46555 0.47051 0.47167 0.47416 0.47759 Eigenvalues --- 0.47940 0.48134 0.48736 0.49396 0.51711 Eigenvalues --- 0.53593 0.54566 0.55175 0.56984 0.58432 Eigenvalues --- 0.61355 0.63489 1.25598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-8.79175461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45840 0.54160 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 -0.00000 0.00000 2.55395 R8 2.73958 0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 -0.00000 0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 -0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R23 2.05936 0.00000 -0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 -0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 -0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 -0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 -0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04304 -0.00000 -0.00000 0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 -0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 -0.00000 0.00000 2.04371 R43 2.61725 -0.00000 -0.00000 0.00000 -0.00000 2.61725 R44 2.05015 0.00000 -0.00000 0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 -0.00000 0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 -0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 -0.00000 0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09793 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 -0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 -0.00000 0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 -0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 0.00000 1.93151 A12 1.91931 -0.00000 -0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 -0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 -0.00000 0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 -0.00000 0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89922 -0.00000 -0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 0.00000 -0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 -0.00000 -0.00000 0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 -0.00000 0.00000 0.00000 1.87690 A24 1.89632 -0.00000 0.00000 -0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 -0.00000 0.00000 1.94563 A26 1.90543 0.00000 -0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 -0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 -0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 -0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 -0.00000 0.00000 -0.00000 1.89639 A35 1.89053 0.00000 -0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 -0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 -0.00000 0.00000 2.10868 A38 2.19254 0.00000 -0.00000 0.00000 0.00000 2.19254 A39 2.08306 -0.00000 -0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 -0.00000 -0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 -0.00000 -0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 -0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 -0.00000 0.00000 0.00000 2.06651 A52 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.469497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595311 2.560098 2 9 0 -3.572668 -1.272249 1.666719 3 9 0 -6.950209 -1.307321 -1.571063 4 8 0 -0.926174 0.488279 -1.189496 5 7 0 -2.337237 2.045234 0.855954 6 7 0 1.552295 -0.731095 0.280557 7 7 0 -2.056177 2.825213 -0.211362 8 7 0 -3.813774 3.660746 0.926641 9 7 0 8.536328 1.812231 -1.368951 10 6 0 -1.598767 -0.113593 -0.111402 11 6 0 -0.842051 -1.436835 0.230535 12 6 0 -1.565808 0.843144 1.104090 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675956 -2.318606 -1.010135 15 6 0 0.497080 -1.198524 0.876670 16 6 0 -3.964459 -0.998943 0.401765 17 6 0 -3.519977 -0.193057 -1.784363 18 6 0 2.634596 -0.650799 1.128936 19 6 0 -5.275870 -1.299027 0.071131 20 6 0 -4.827799 -0.476998 -2.166568 21 6 0 -3.386765 2.555520 1.518532 22 6 0 2.388950 -1.078357 2.411134 23 6 0 -5.685242 -1.026162 -1.225819 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971891 3.777370 -0.126814 26 6 0 5.071613 -0.109712 1.399183 27 6 0 3.974861 0.359456 -0.700555 28 6 0 6.261753 0.388689 0.895832 29 6 0 5.160097 0.859927 -1.215731 30 6 0 6.313193 0.878185 -0.418282 31 6 0 7.538587 1.392832 -0.942201 32 1 0 -1.464043 -1.965963 0.958904 33 1 0 -0.528799 1.131598 1.293849 34 1 0 -1.974402 0.369042 1.996207 35 1 0 -0.042109 -1.822177 -1.746415 36 1 0 -1.646871 -2.529402 -1.465635 37 1 0 -0.212393 -3.269227 -0.733905 38 1 0 -1.187104 1.430076 -1.201688 39 1 0 -2.826934 0.228597 -2.503493 40 1 0 -5.949626 -1.729858 0.802072 41 1 0 -5.179907 -0.279708 -3.172795 42 1 0 -3.793310 2.101926 2.411737 43 1 0 3.058312 -1.114291 3.258708 44 1 0 -3.024259 4.579912 -0.849862 45 1 0 5.054347 -0.489726 2.415196 46 1 0 3.078593 0.343232 -1.310226 47 1 0 7.153844 0.399482 1.512841 48 1 0 5.198788 1.238043 -2.231841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439095 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610432 4.273331 6.297522 0.000000 5 N 5.076688 3.631710 6.197544 2.932418 0.000000 6 N 2.562273 5.336622 8.720844 3.129016 4.813268 7 N 5.930689 4.755641 6.548143 2.773971 1.351490 8 N 7.158667 4.994025 6.384156 4.783390 2.189758 9 N 9.352237 12.859124 15.798902 9.556358 11.101302 10 C 3.861748 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673157 2.969667 6.385352 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916996 14 C 3.916886 4.080607 6.379937 2.823718 5.028443 15 C 1.749970 4.146379 7.839985 3.023244 4.307639 16 C 5.231485 1.352149 3.591915 3.738332 3.481544 17 C 6.260155 3.616268 3.612973 2.746981 3.657881 18 C 2.537916 6.261432 9.979454 4.399057 5.662352 19 C 6.538939 2.333992 2.345268 4.868624 4.520574 20 C 7.406454 4.111189 2.355565 4.136317 4.658347 21 C 5.961514 3.835145 6.096333 4.202548 1.341979 22 C 1.712090 6.011042 10.155305 5.138962 5.874712 23 C 7.499630 3.590308 1.341039 4.994355 4.997638 24 C 3.978994 7.641530 11.139098 5.197337 6.619282 25 C 7.073822 5.392248 6.615660 4.016512 2.090194 26 C 4.702538 8.726206 12.441095 6.559901 7.734983 27 C 4.976473 8.076611 11.085716 4.927048 6.716186 28 C 6.077492 10.003440 13.546880 7.484971 8.757189 29 C 6.293999 9.440120 12.307833 6.097664 7.868091 30 C 6.766618 10.329659 13.491597 7.290763 8.821317 31 C 8.191202 11.720457 14.751662 8.516545 10.059369 32 H 2.768307 2.329923 6.077217 3.305788 4.106430 33 H 3.272563 3.896492 7.442484 2.595914 2.072904 34 H 3.416609 2.314488 6.347777 3.355846 2.059477 35 H 4.387102 4.941331 6.929479 2.535733 5.195846 36 H 4.784281 3.885971 5.443344 3.114812 5.176261 37 H 3.821646 4.587196 7.067396 3.851740 5.940212 38 H 5.206648 4.606651 6.390866 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850436 40 H 6.940889 2.570400 2.609880 5.841366 5.225282 41 H 8.361934 5.195118 2.599135 4.755788 5.451325 42 H 5.869995 3.462483 6.119777 4.877828 2.131624 43 H 2.446471 6.821236 11.114605 6.183112 6.698341 44 H 8.006807 6.393881 7.112856 4.610723 3.131517 45 H 4.433280 8.694708 12.675492 7.051023 7.968235 46 H 4.908832 7.463997 10.167067 4.009211 6.076213 47 H 6.775794 10.857091 14.537812 8.520399 9.655083 48 H 7.117698 9.921631 12.430351 6.258097 8.183991 6 7 8 9 10 6 N 0.000000 7 N 5.090225 0.000000 8 N 6.964223 2.254399 0.000000 9 N 7.613547 10.703612 12.696920 0.000000 10 C 3.234832 2.975869 4.497714 10.392804 0.000000 11 C 2.496691 4.453586 5.941468 10.053297 1.562213 12 C 3.588733 2.428883 3.608840 10.445487 1.547208 13 C 4.674937 3.425753 4.407560 11.835108 1.535057 14 C 3.025091 5.385343 7.024931 10.102412 2.553699 15 C 1.298968 4.888087 6.496035 8.873385 2.558503 16 C 5.524583 4.317595 4.691578 12.934752 2.577534 17 C 5.502847 3.704996 4.720980 12.228992 2.548756 18 C 1.377523 5.990192 7.759628 6.865595 4.443916 19 C 6.854943 5.239807 5.241085 14.231323 3.867771 20 C 6.838026 4.733848 5.264705 13.582219 3.844791 21 C 6.060424 2.199029 1.324461 12.290247 3.602470 22 C 2.315154 6.471050 7.945854 7.773982 4.816206 23 C 7.398526 5.388165 5.486582 14.502759 4.332896 24 C 2.454675 6.708610 8.609457 5.395591 5.555430 25 C 6.400037 1.323738 1.353564 11.740688 4.126173 26 C 3.744735 7.874836 9.663838 4.833288 6.839288 27 C 2.832085 6.533964 8.614472 4.833662 5.624608 28 C 4.879700 8.737876 10.593562 3.511325 7.940691 29 C 4.217400 7.546239 9.641821 3.511309 6.917336 30 C 5.073885 8.595353 10.588056 2.592014 7.979782 31 C 6.468531 9.728584 11.726556 1.163399 9.297892 32 H 3.329167 4.967445 6.097716 10.940799 2.143590 33 H 2.971084 2.732558 4.162030 9.472607 2.161034 34 H 4.073248 3.303456 3.919512 11.130252 2.194551 35 H 2.800215 5.292551 7.171690 9.324215 2.831203 36 H 4.064205 5.514765 6.981145 11.070531 2.769908 37 H 3.253517 6.388645 7.984478 10.137288 3.502509 38 H 3.791045 1.918969 4.050318 9.732376 1.934193 39 H 5.277272 3.548287 4.951698 11.529042 2.710643 40 H 7.586062 6.077390 5.799655 15.069924 4.730404 41 H 7.579706 5.307382 5.847981 13.991610 4.714263 42 H 6.414315 3.228223 2.153102 12.899515 4.011331 43 H 3.359212 7.329329 8.687064 7.745218 5.835017 44 H 7.101373 2.103291 2.150387 11.898600 4.960478 45 H 4.108443 8.273281 9.903827 5.634089 7.126647 46 H 2.452418 5.808063 7.969580 5.652280 4.850110 47 H 5.845860 9.678922 11.457231 3.494545 8.916817 48 H 4.846293 7.696490 9.852501 3.494774 7.247754 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069812 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458237 5.914248 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834034 5.829747 20 C 4.749061 4.804224 2.442711 4.686861 6.175455 21 C 4.906466 2.533748 3.624963 6.123704 5.439586 22 C 3.914446 4.587007 6.197631 4.757830 2.438891 23 C 5.074063 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582785 7.052454 5.333109 3.584987 25 C 5.643744 3.478775 4.235295 6.573621 6.148192 26 C 6.172392 6.711958 8.344806 6.612002 4.731267 27 C 5.224580 5.847197 7.072567 5.375681 4.124306 28 C 7.364726 7.843507 9.450382 7.687259 5.979219 29 C 6.587305 7.114749 8.343133 6.648673 5.509908 30 C 7.548364 8.024806 9.455165 7.708305 6.310055 31 C 8.922859 9.347699 10.754834 9.014327 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466706 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703355 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733546 3.788215 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950884 40 H 5.147800 5.092094 3.427727 5.607345 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931639 6.400641 5.626443 43 H 4.948404 5.464102 7.199070 5.798116 3.498729 44 H 6.490803 4.461888 5.034048 7.289016 6.983629 45 H 6.359031 6.879098 8.609561 6.921999 4.861907 46 H 4.573186 5.258259 6.231627 4.612165 3.718028 47 H 8.303656 8.740495 10.432165 8.663670 6.875379 48 H 7.050532 7.552757 8.594973 6.975308 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648121 6.824632 0.000000 19 C 1.385340 2.783735 8.007160 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770292 4.299015 6.832939 4.530035 4.985249 22 C 6.664058 7.300778 1.373746 8.017092 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924210 7.806559 1.470228 9.274902 9.174915 25 C 4.906908 4.337298 7.253846 5.578289 5.069975 26 C 9.134341 9.162823 2.510949 10.499933 10.528431 27 C 8.129770 7.592925 2.482733 9.429851 8.963018 28 C 10.331749 10.158942 3.780362 11.689536 11.537152 29 C 9.451414 8.762181 3.762700 10.734361 10.121736 30 C 10.479801 9.985238 4.273612 11.801956 11.358466 31 C 11.825689 11.203398 5.702207 13.133288 12.566736 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139901 4.491909 3.634721 5.471532 5.748346 34 H 2.893779 4.122798 4.799489 4.169900 5.117261 35 H 4.547222 3.840709 4.099332 5.565017 4.988875 36 H 3.346745 3.011415 5.347140 4.128571 3.849932 37 H 4.530115 4.637499 4.293214 5.492592 5.581312 38 H 4.023046 2.901098 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657949 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699279 4.790502 7.109223 4.386673 5.355548 43 H 7.582529 8.339971 2.220425 8.924873 9.593254 44 H 5.794322 4.888789 7.956043 6.362381 5.528002 45 H 9.254840 9.552138 2.745106 10.623699 10.892637 46 H 7.371359 6.637284 2.671094 8.625671 7.994820 47 H 11.260850 11.187185 4.655543 12.627796 12.564476 48 H 9.793114 8.846759 4.630079 11.020837 10.172417 21 22 23 24 25 21 C 0.000000 22 C 6.881910 0.000000 23 C 5.063882 8.855661 0.000000 24 C 7.827606 2.538461 9.809946 0.000000 25 C 2.090980 7.665368 5.625301 7.948181 0.000000 26 C 8.869153 3.026384 11.110376 1.403718 9.062893 27 C 7.996285 3.776907 9.773098 1.403218 7.763290 28 C 9.908421 4.409871 12.216132 2.425840 9.888838 29 C 9.132364 4.958865 11.008125 2.426748 8.707838 30 C 10.032641 5.218557 12.175430 2.803577 9.731547 31 C 11.259235 6.623473 13.446250 4.232192 10.808377 32 H 4.945084 4.212170 4.845076 5.688502 6.036411 33 H 3.200938 3.826941 6.131359 4.664262 3.871316 34 H 2.646437 4.615838 5.108658 6.064865 4.137499 35 H 6.403971 4.873246 5.722728 4.902780 6.523930 36 H 6.147269 5.781238 4.315748 6.398498 6.582058 37 H 7.005554 4.632296 5.935099 5.352410 7.591964 38 H 3.674878 5.668586 5.125128 5.630423 3.138568 39 H 4.680241 7.284719 3.372950 7.430686 4.273570 40 H 5.044407 8.517358 2.162736 9.989479 6.329241 41 H 5.767359 9.439581 2.145524 9.847001 5.532922 42 H 1.081130 6.952304 5.157146 8.219117 3.150568 43 H 7.618053 1.080610 9.826926 2.948439 8.470740 44 H 3.136696 8.482507 6.216931 8.509200 1.081487 45 H 9.018309 2.729624 11.352688 2.165551 9.438772 46 H 7.395738 4.042900 8.870579 2.147512 7.057062 47 H 10.758856 5.069039 13.205107 3.408739 10.799495 48 H 9.461118 5.900688 11.162473 3.409931 8.811317 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522893 8.394714 33 H 5.737296 4.985660 6.842654 6.223772 7.057511 34 H 7.087452 6.531948 8.309359 7.839552 8.647150 35 H 6.243195 4.689285 7.183876 5.876926 7.031768 36 H 7.694161 6.366688 8.754320 7.608207 8.721882 37 H 6.515621 5.540898 7.612553 6.793064 7.738470 38 H 6.950325 5.295587 7.808299 6.372772 7.561267 39 H 8.816597 7.037907 9.704909 8.114776 9.397446 40 H 11.155677 10.252735 12.394144 11.584665 12.596345 41 H 11.226110 9.504224 12.161910 10.585110 11.875159 42 H 9.192577 8.547927 10.312004 9.739846 10.566360 43 H 2.918972 4.322933 4.254899 5.323123 5.299478 44 H 9.622574 8.174486 10.336528 8.997546 10.053709 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375612 3.252962 0.000000 34 H 10.008963 2.605516 1.778923 0.000000 35 H 8.273451 3.059628 4.266716 4.747886 0.000000 36 H 10.001527 2.495852 4.718873 4.526875 1.776026 37 H 9.047424 2.476030 4.855838 4.878031 1.774296 38 H 8.729628 4.034592 2.598107 3.460081 3.490686 39 H 10.546901 4.319926 4.529530 4.581903 3.540353 40 H 13.954411 4.494530 6.149402 4.651210 6.434444 41 H 13.020485 5.807067 6.601174 6.116757 5.550742 42 H 11.839072 4.907538 3.584445 2.546366 6.838153 43 H 6.633714 5.144525 4.666053 5.396516 5.930006 44 H 11.033573 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840283 5.920948 7.093401 6.713293 46 H 4.596591 5.578250 4.518407 6.038701 3.823354 47 H 2.676191 8.953779 7.720554 9.141085 8.206111 48 H 2.676153 8.052318 6.726594 8.371750 6.088315 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822067 0.000000 39 H 3.174312 4.711905 2.413978 0.000000 40 H 4.929043 6.135530 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410180 7.181039 4.505612 5.348152 4.682231 43 H 6.816209 5.593051 6.662768 8.345204 9.357186 44 H 7.267648 8.338406 3.663385 4.659117 7.148416 45 H 8.007962 6.736543 7.464797 9.317944 11.190511 46 H 5.532286 4.920630 4.403314 6.025967 9.500960 47 H 9.741779 8.530459 8.831886 10.759929 13.294368 48 H 7.851354 7.200012 6.471298 8.093515 11.928965 41 42 43 44 45 41 H 0.000000 42 H 6.227506 0.000000 43 H 10.484703 7.616176 0.000000 44 H 5.801615 4.167719 9.289885 0.000000 45 H 11.662320 9.219420 2.255161 10.080958 0.000000 46 H 8.488818 8.010560 4.795825 7.443534 4.298394 47 H 13.211279 11.115148 4.702440 11.253984 2.452106 48 H 10.531204 10.157113 6.345175 8.983120 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8712611189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 335. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 335. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 350 253. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 -0.000001568 -0.000001081 2 9 -0.000000050 -0.000000391 -0.000000436 3 9 -0.000000414 0.000001971 -0.000000076 4 8 -0.000000069 0.000000823 0.000000329 5 7 0.000000281 -0.000000136 0.000001479 6 7 -0.000000168 -0.000000407 -0.000000666 7 7 0.000000467 0.000000388 0.000001722 8 7 0.000000700 -0.000000036 0.000002475 9 7 0.000000116 -0.000000539 0.000000060 10 6 -0.000000076 0.000000302 0.000000022 11 6 -0.000000213 -0.000000002 -0.000000766 12 6 0.000000236 -0.000000383 0.000000559 13 6 -0.000000179 0.000000745 0.000000017 14 6 -0.000000488 0.000000678 -0.000001307 15 6 -0.000000102 -0.000000581 -0.000000813 16 6 -0.000000104 0.000000404 -0.000000236 17 6 -0.000000190 0.000001564 0.000000257 18 6 -0.000000004 -0.000001058 -0.000000710 19 6 -0.000000176 0.000000782 -0.000000208 20 6 -0.000000318 0.000001996 0.000000150 21 6 0.000000576 -0.000000327 0.000001724 22 6 0.000000057 -0.000001765 -0.000000881 23 6 -0.000000321 0.000001571 -0.000000022 24 6 0.000000071 -0.000000953 -0.000000532 25 6 0.000000467 0.000000647 0.000002404 26 6 0.000000179 -0.000001578 -0.000000669 27 6 -0.000000041 -0.000000195 -0.000000328 28 6 0.000000119 -0.000001478 -0.000000563 29 6 0.000000050 -0.000000089 -0.000000106 30 6 0.000000098 -0.000000744 -0.000000220 31 6 0.000000032 -0.000000665 -0.000000052 32 1 -0.000000209 -0.000000313 -0.000001041 33 1 0.000000304 -0.000000649 0.000000640 34 1 0.000000257 -0.000000822 0.000000345 35 1 -0.000000484 0.000001003 -0.000001105 36 1 -0.000000558 0.000001093 -0.000001330 37 1 -0.000000606 0.000000455 -0.000001910 38 1 0.000000076 0.000000859 0.000000884 39 1 -0.000000254 0.000001867 0.000000366 40 1 -0.000000205 0.000000467 -0.000000418 41 1 -0.000000407 0.000002615 0.000000320 42 1 0.000000598 -0.000000758 0.000001487 43 1 0.000000169 -0.000002335 -0.000001022 44 1 0.000000612 0.000000953 0.000002866 45 1 0.000000157 -0.000002164 -0.000000888 46 1 -0.000000122 0.000000267 -0.000000203 47 1 0.000000189 -0.000001977 -0.000000607 48 1 -0.000000074 0.000000463 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002866 RMS 0.000000896 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 0.000000018 Search for a local minimum. Step number 40 out of a maximum of 288 All quantities 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 40 DE= -2.46D-11 DEPred=-3.47D-11 R= 7.08D-01 Trust test= 7.08D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00107 0.00205 0.00294 0.00336 0.00503 Eigenvalues --- 0.00628 0.00937 0.01267 0.01496 0.01536 Eigenvalues --- 0.01767 0.01819 0.01952 0.02034 0.02052 Eigenvalues --- 0.02117 0.02124 0.02159 0.02166 0.02169 Eigenvalues --- 0.02184 0.02189 0.02201 0.02211 0.02229 Eigenvalues --- 0.02237 0.02263 0.02270 0.02280 0.02459 Eigenvalues --- 0.02500 0.02754 0.02918 0.04141 0.04591 Eigenvalues --- 0.04863 0.04924 0.05372 0.05481 0.05572 Eigenvalues --- 0.05604 0.05759 0.06394 0.06751 0.07232 Eigenvalues --- 0.07594 0.08524 0.08629 0.09599 0.12451 Eigenvalues --- 0.15284 0.15414 0.15813 0.15991 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16006 Eigenvalues --- 0.16011 0.16021 0.16062 0.16638 0.17576 Eigenvalues --- 0.18221 0.19714 0.20626 0.22066 0.22340 Eigenvalues --- 0.22964 0.23183 0.23405 0.23519 0.23729 Eigenvalues --- 0.24001 0.24210 0.24612 0.24869 0.24962 Eigenvalues --- 0.25039 0.25070 0.25382 0.25461 0.25809 Eigenvalues --- 0.26077 0.27469 0.28502 0.29421 0.30445 Eigenvalues --- 0.31559 0.32372 0.33730 0.34453 0.34461 Eigenvalues --- 0.34626 0.34659 0.34834 0.34925 0.35390 Eigenvalues --- 0.35416 0.35431 0.35451 0.35499 0.35538 Eigenvalues --- 0.35585 0.35738 0.35816 0.35850 0.35895 Eigenvalues --- 0.36059 0.41240 0.41460 0.42045 0.42227 Eigenvalues --- 0.43149 0.44073 0.45107 0.45191 0.46237 Eigenvalues --- 0.46556 0.47051 0.47170 0.47420 0.47762 Eigenvalues --- 0.47940 0.48134 0.48740 0.49398 0.51723 Eigenvalues --- 0.53585 0.54575 0.55174 0.56986 0.58433 Eigenvalues --- 0.61353 0.63489 1.25598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.85436481D-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: 0.87469 0.12531 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 -0.00000 0.00000 0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 0.00000 2.45469 R11 2.60314 0.00000 -0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 -0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 -0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 0.00000 0.00000 -0.00000 0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 0.00000 -0.00000 2.04863 R32 2.59600 0.00000 -0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 -0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 0.00000 -0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 -0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 -0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.192532D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595315 2.560097 2 9 0 -3.572667 -1.272245 1.666721 3 9 0 -6.950211 -1.307321 -1.571059 4 8 0 -0.926174 0.488276 -1.189500 5 7 0 -2.337235 2.045235 0.855951 6 7 0 1.552295 -0.731096 0.280557 7 7 0 -2.056177 2.825211 -0.211368 8 7 0 -3.813769 3.660749 0.926640 9 7 0 8.536326 1.812238 -1.368946 10 6 0 -1.598767 -0.113595 -0.111404 11 6 0 -0.842052 -1.436836 0.230534 12 6 0 -1.565806 0.843144 1.104086 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675956 -2.318608 -1.010135 15 6 0 0.497080 -1.198526 0.876669 16 6 0 -3.964459 -0.998941 0.401767 17 6 0 -3.519978 -0.193060 -1.784363 18 6 0 2.634595 -0.650800 1.128936 19 6 0 -5.275870 -1.299025 0.071134 20 6 0 -4.827801 -0.477001 -2.166567 21 6 0 -3.386759 2.555524 1.518531 22 6 0 2.388949 -1.078360 2.411133 23 6 0 -5.685244 -1.026162 -1.225816 24 6 0 3.909273 -0.131163 0.612462 25 6 0 -2.971889 3.777370 -0.126818 26 6 0 5.071614 -0.109719 1.399181 27 6 0 3.974859 0.359464 -0.700551 28 6 0 6.261753 0.388684 0.895832 29 6 0 5.160094 0.859937 -1.215726 30 6 0 6.313192 0.878189 -0.418280 31 6 0 7.538585 1.392837 -0.942197 32 1 0 -1.464044 -1.965964 0.958903 33 1 0 -0.528796 1.131599 1.293844 34 1 0 -1.974398 0.369044 1.996204 35 1 0 -0.042109 -1.822181 -1.746416 36 1 0 -1.646872 -2.529404 -1.465635 37 1 0 -0.212395 -3.269230 -0.733904 38 1 0 -1.187104 1.430072 -1.201693 39 1 0 -2.826936 0.228592 -2.503494 40 1 0 -5.949627 -1.729854 0.802076 41 1 0 -5.179909 -0.279713 -3.172794 42 1 0 -3.793302 2.101932 2.411738 43 1 0 3.058311 -1.114294 3.258707 44 1 0 -3.024259 4.579910 -0.849868 45 1 0 5.054349 -0.489740 2.415192 46 1 0 3.078589 0.343246 -1.310220 47 1 0 7.153846 0.399471 1.512839 48 1 0 5.198783 1.238060 -2.231834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610434 4.273331 6.297522 0.000000 5 N 5.076690 3.631709 6.197544 2.932419 0.000000 6 N 2.562273 5.336621 8.720844 3.129016 4.813266 7 N 5.930692 4.755639 6.548141 2.773971 1.351490 8 N 7.158669 4.994025 6.384159 4.783392 2.189757 9 N 9.352237 12.859122 15.798903 9.556358 11.101296 10 C 3.861749 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369625 2.393664 3.840773 12 C 3.673159 2.969667 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916884 4.080609 6.379938 2.823717 5.028443 15 C 1.749970 4.146379 7.839984 3.023245 4.307639 16 C 5.231485 1.352149 3.591915 3.738331 3.481544 17 C 6.260155 3.616268 3.612973 2.746980 3.657882 18 C 2.537916 6.261430 9.979454 4.399059 5.662351 19 C 6.538938 2.333992 2.345268 4.868624 4.520574 20 C 7.406453 4.111189 2.355565 4.136316 4.658348 21 C 5.961514 3.835145 6.096337 4.202549 1.341979 22 C 1.712090 6.011041 10.155304 5.138964 5.874713 23 C 7.499629 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641528 11.139098 5.197338 6.619279 25 C 7.073825 5.392247 6.615660 4.016513 2.090195 26 C 4.702538 8.726204 12.441096 6.559903 7.734983 27 C 4.976473 8.076608 11.085717 4.927046 6.716178 28 C 6.077492 10.003438 13.546881 7.484973 8.757188 29 C 6.293999 9.440118 12.307834 6.097662 7.868082 30 C 6.766618 10.329656 13.491598 7.290763 8.821312 31 C 8.191201 11.720454 14.751663 8.516545 10.059363 32 H 2.768307 2.329923 6.077216 3.305788 4.106430 33 H 3.272567 3.896492 7.442484 2.595914 2.072904 34 H 3.416609 2.314488 6.347778 3.355846 2.059476 35 H 4.387101 4.941333 6.929481 2.535732 5.195846 36 H 4.784280 3.885973 5.443345 3.114811 5.176261 37 H 3.821644 4.587197 7.067396 3.851740 5.940212 38 H 5.206651 4.606650 6.390865 0.977350 2.436211 39 H 6.469808 4.494366 4.497763 2.325277 3.850437 40 H 6.940887 2.570399 2.609880 5.841366 5.225282 41 H 8.361934 5.195118 2.599135 4.755788 5.451327 42 H 5.869995 3.462485 6.119784 4.877830 2.131624 43 H 2.446471 6.821235 11.114604 6.183114 6.698341 44 H 8.006810 6.393879 7.112855 4.610724 3.131517 45 H 4.433280 8.694707 12.675492 7.051027 7.968239 46 H 4.908832 7.463994 10.167067 4.009206 6.076200 47 H 6.775794 10.857089 14.537812 8.520401 9.655084 48 H 7.117698 9.921628 12.430352 6.258094 8.183979 6 7 8 9 10 6 N 0.000000 7 N 5.090224 0.000000 8 N 6.964220 2.254399 0.000000 9 N 7.613547 10.703607 12.696911 0.000000 10 C 3.234831 2.975869 4.497715 10.392803 0.000000 11 C 2.496691 4.453586 5.941468 10.053297 1.562213 12 C 3.588730 2.428883 3.608840 10.445481 1.547208 13 C 4.674937 3.425751 4.407562 11.835108 1.535057 14 C 3.025092 5.385342 7.024933 10.102414 2.553699 15 C 1.298968 4.888088 6.496035 8.873385 2.558503 16 C 5.524582 4.317593 4.691579 12.934751 2.577534 17 C 5.502847 3.704995 4.720984 12.228992 2.548756 18 C 1.377523 5.990193 7.759625 6.865595 4.443916 19 C 6.854942 5.239804 5.241086 14.231322 3.867771 20 C 6.838026 4.733847 5.264710 13.582220 3.844791 21 C 6.060421 2.199029 1.324460 12.290238 3.602471 22 C 2.315154 6.471053 7.945854 7.773981 4.816207 23 C 7.398526 5.388163 5.486586 14.502760 4.332896 24 C 2.454675 6.708609 8.609453 5.395591 5.555430 25 C 6.400035 1.323738 1.353564 11.740682 4.126173 26 C 3.744735 7.874839 9.663838 4.833288 6.839289 27 C 2.832086 6.533957 8.614462 4.833662 5.624605 28 C 4.879700 8.737878 10.593559 3.511325 7.940692 29 C 4.217401 7.546232 9.641810 3.511309 6.917333 30 C 5.073885 8.595350 10.588049 2.592014 7.979781 31 C 6.468531 9.728580 11.726548 1.163399 9.297890 32 H 3.329167 4.967445 6.097716 10.940799 2.143590 33 H 2.971080 2.732559 4.162030 9.472600 2.161034 34 H 4.073244 3.303456 3.919512 11.130245 2.194551 35 H 2.800216 5.292551 7.171692 9.324217 2.831204 36 H 4.064205 5.514763 6.981147 11.070534 2.769908 37 H 3.253518 6.388645 7.984479 10.137293 3.502509 38 H 3.791045 1.918969 4.050319 9.732375 1.934193 39 H 5.277272 3.548287 4.951703 11.529043 2.710643 40 H 7.586061 6.077387 5.799656 15.069923 4.730404 41 H 7.579706 5.307381 5.847986 13.991612 4.714263 42 H 6.414311 3.228223 2.153102 12.899504 4.011333 43 H 3.359212 7.329333 8.687063 7.745218 5.835018 44 H 7.101372 2.103291 2.150387 11.898595 4.960478 45 H 4.108443 8.273288 9.903831 5.634089 7.126649 46 H 2.452419 5.808051 7.969565 5.652280 4.850106 47 H 5.845860 9.678927 11.457231 3.494545 8.916817 48 H 4.846294 7.696478 9.852486 3.494774 7.247750 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069812 0.000000 15 C 1.505840 2.911294 3.876085 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814347 4.491180 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458234 5.914248 4.279832 2.220949 19 C 4.438823 4.406865 2.451882 4.834036 5.829746 20 C 4.749061 4.804225 2.442711 4.686861 6.175455 21 C 4.906466 2.533748 3.624965 6.123705 5.439584 22 C 3.914446 4.587007 6.197631 4.757829 2.438891 23 C 5.074063 5.088470 2.797945 5.177827 6.532326 24 C 4.942240 5.582782 7.052454 5.333111 3.584987 25 C 5.643744 3.478775 4.235295 6.573621 6.148192 26 C 6.172392 6.711957 8.344806 6.612002 4.731267 27 C 5.224580 5.847189 7.072565 5.375686 4.124306 28 C 7.364726 7.843505 9.450383 7.687259 5.979219 29 C 6.587305 7.114741 8.343131 6.648677 5.509909 30 C 7.548365 8.024801 9.455164 7.708307 6.310055 31 C 8.922860 9.347693 10.754834 9.014330 7.720508 32 H 1.094245 2.814697 2.635133 2.150012 2.107541 33 H 2.797430 1.092979 3.466706 4.151373 2.579910 34 H 2.767852 1.089768 2.829550 4.236449 3.133503 35 H 2.167194 4.189388 3.538465 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703355 4.012734 1.093103 2.717557 38 H 3.223275 2.409257 2.733545 3.788215 3.750413 39 H 3.766740 3.870757 2.131121 3.653090 4.950884 40 H 5.147800 5.092094 3.427727 5.607347 6.468995 41 H 5.633700 5.710889 3.427738 5.396274 7.033532 42 H 5.098079 2.873367 3.931642 6.400643 5.626441 43 H 4.948404 5.464102 7.199070 5.798115 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359030 6.879101 8.609562 6.921996 4.861906 46 H 4.573187 5.258249 6.231625 4.612172 3.718029 47 H 8.303656 8.740494 10.432165 8.663669 6.875379 48 H 7.050533 7.552747 8.594972 6.975314 6.140502 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648120 6.824633 0.000000 19 C 1.385340 2.783735 8.007159 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770294 4.299019 6.832935 4.530038 4.985254 22 C 6.664058 7.300778 1.373746 8.017091 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924209 7.806560 1.470228 9.274901 9.174915 25 C 4.906907 4.337300 7.253845 5.578288 5.069976 26 C 9.134341 9.162825 2.510949 10.499933 10.528432 27 C 8.129769 7.592925 2.482733 9.429850 8.963018 28 C 10.331748 10.158944 3.780362 11.689535 11.537153 29 C 9.451412 8.762181 3.762700 10.734360 10.121737 30 C 10.479800 9.985239 4.273612 11.801955 11.358467 31 C 11.825687 11.203399 5.702207 13.133287 12.566738 32 H 2.738177 3.859477 4.307831 3.970259 4.827053 33 H 4.139901 4.491909 3.634719 5.471532 5.748346 34 H 2.893779 4.122799 4.799485 4.169900 5.117262 35 H 4.547224 3.840710 4.099332 5.565019 4.988876 36 H 3.346748 3.011415 5.347140 4.128574 3.849932 37 H 4.530116 4.637499 4.293215 5.492593 5.581312 38 H 4.023045 2.901097 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617870 3.867765 2.148219 40 H 2.152991 3.867117 8.657948 1.083438 3.411888 41 H 3.843448 2.165784 8.927993 3.401657 1.084156 42 H 3.699283 4.790507 7.109218 4.386678 5.355555 43 H 7.582528 8.339971 2.220425 8.924871 9.593254 44 H 5.794320 4.888789 7.956043 6.362379 5.528002 45 H 9.254841 9.552140 2.745106 10.623699 10.892638 46 H 7.371357 6.637283 2.671094 8.625670 7.994820 47 H 11.260850 11.187187 4.655543 12.627796 12.564477 48 H 9.793112 8.846759 4.630079 11.020836 10.172418 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 5.063886 8.855660 0.000000 24 C 7.827600 2.538461 9.809946 0.000000 25 C 2.090980 7.665370 5.625301 7.948179 0.000000 26 C 8.869151 3.026384 11.110377 1.403718 9.062895 27 C 7.996275 3.776907 9.773098 1.403218 7.763282 28 C 9.908417 4.409871 12.216133 2.425840 9.888839 29 C 9.132353 4.958865 11.008126 2.426748 8.707829 30 C 10.032633 5.218557 12.175431 2.803577 9.731543 31 C 11.259226 6.623472 13.446250 4.232192 10.808372 32 H 4.945085 4.212169 4.845075 5.688502 6.036412 33 H 3.200937 3.826942 6.131360 4.664258 3.871316 34 H 2.646437 4.615836 5.108659 6.064861 4.137499 35 H 6.403972 4.873246 5.722730 4.902782 6.523931 36 H 6.147271 5.781238 4.315750 6.398500 6.582058 37 H 7.005555 4.632295 5.935100 5.352412 7.591965 38 H 3.674879 5.668589 5.125127 5.630424 3.138569 39 H 4.680246 7.284720 3.372950 7.430688 4.273572 40 H 5.044409 8.517356 2.162736 9.989478 6.329240 41 H 5.767364 9.439581 2.145524 9.847003 5.532923 42 H 1.081130 6.952301 5.157152 8.219110 3.150568 43 H 7.618052 1.080610 9.826926 2.948439 8.470742 44 H 3.136696 8.482510 6.216930 8.509200 1.081487 45 H 9.018311 2.729624 11.352689 2.165551 9.438778 46 H 7.395724 4.042900 8.870579 2.147512 7.057048 47 H 10.758854 5.069039 13.205108 3.408739 10.799499 48 H 9.461104 5.900687 11.162474 3.409931 8.811303 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143539 8.076898 7.522894 8.394715 33 H 5.737295 4.985650 6.842652 6.223762 7.057505 34 H 7.087450 6.531940 8.309356 7.839544 8.647145 35 H 6.243194 4.689290 7.183876 5.876930 7.031770 36 H 7.694160 6.366692 8.754320 7.608211 8.721884 37 H 6.515620 5.540905 7.612553 6.793071 7.738474 38 H 6.950328 5.295584 7.808302 6.372769 7.561267 39 H 8.816599 7.037907 9.704911 8.114776 9.397448 40 H 11.155677 10.252734 12.394143 11.584664 12.596344 41 H 11.226112 9.504225 12.161912 10.585112 11.875161 42 H 9.192573 8.547915 10.311999 9.739833 10.566350 43 H 2.918972 4.322933 4.254899 5.323122 5.299478 44 H 9.622578 8.174479 10.336530 8.997538 10.053705 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375605 3.252963 0.000000 34 H 10.008956 2.605516 1.778923 0.000000 35 H 8.273454 3.059628 4.266715 4.747885 0.000000 36 H 10.001529 2.495852 4.718872 4.526876 1.776025 37 H 9.047428 2.476030 4.855838 4.878031 1.774296 38 H 8.729627 4.034592 2.598107 3.460081 3.490686 39 H 10.546902 4.319924 4.529530 4.581903 3.540353 40 H 13.954410 4.494529 6.149403 4.651210 6.434446 41 H 13.020487 5.807066 6.601175 6.116758 5.550743 42 H 11.839061 4.907540 3.584443 2.546366 6.838154 43 H 6.633714 5.144525 4.666054 5.396515 5.930005 44 H 11.033569 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840282 5.920952 7.093402 6.713290 46 H 4.596591 5.578251 4.518393 6.038691 3.823362 47 H 2.676191 8.953779 7.720554 9.141083 8.206110 48 H 2.676153 8.052319 6.726582 8.371740 6.088321 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994810 4.822067 0.000000 39 H 3.174310 4.711904 2.413978 0.000000 40 H 4.929046 6.135531 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410184 7.181040 4.505613 5.348157 4.682236 43 H 6.816208 5.593050 6.662772 8.345205 9.357184 44 H 7.267648 8.338407 3.663386 4.659118 7.148414 45 H 8.007959 6.736539 7.464803 9.317946 11.190510 46 H 5.532292 4.920640 4.403307 6.025967 9.500959 47 H 9.741778 8.530458 8.831889 10.759932 13.294367 48 H 7.851359 7.200021 6.471292 8.093515 11.928964 41 42 43 44 45 41 H 0.000000 42 H 6.227513 0.000000 43 H 10.484703 7.616172 0.000000 44 H 5.801616 4.167719 9.289888 0.000000 45 H 11.662321 9.219420 2.255161 10.080966 0.000000 46 H 8.488819 8.010546 4.795824 7.443521 4.298394 47 H 13.211281 11.115144 4.702440 11.253989 2.452106 48 H 10.531206 10.157098 6.345174 8.983107 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8712945362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1485 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2972. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2250 2127. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 2 cycles NFock= 2 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001563 -0.000001083 2 9 -0.000000043 -0.000000397 -0.000000424 3 9 -0.000000407 0.000001971 -0.000000074 4 8 -0.000000056 0.000000833 0.000000311 5 7 0.000000358 -0.000000170 0.000001429 6 7 -0.000000158 -0.000000418 -0.000000673 7 7 0.000000461 0.000000415 0.000001770 8 7 0.000000668 0.000000037 0.000002397 9 7 0.000000167 -0.000000531 0.000000035 10 6 -0.000000066 0.000000296 0.000000029 11 6 -0.000000205 0.000000021 -0.000000766 12 6 0.000000224 -0.000000353 0.000000573 13 6 -0.000000169 0.000000746 0.000000009 14 6 -0.000000484 0.000000675 -0.000001321 15 6 -0.000000109 -0.000000583 -0.000000799 16 6 -0.000000095 0.000000398 -0.000000212 17 6 -0.000000220 0.000001564 0.000000233 18 6 0.000000026 -0.000001059 -0.000000663 19 6 -0.000000200 0.000000770 -0.000000218 20 6 -0.000000314 0.000001998 0.000000162 21 6 0.000000584 -0.000000318 0.000001681 22 6 0.000000055 -0.000001752 -0.000000921 23 6 -0.000000306 0.000001583 -0.000000044 24 6 0.000000021 -0.000000960 -0.000000548 25 6 0.000000462 0.000000603 0.000002461 26 6 0.000000205 -0.000001557 -0.000000646 27 6 -0.000000022 -0.000000197 -0.000000359 28 6 0.000000137 -0.000001418 -0.000000656 29 6 0.000000131 -0.000000110 -0.000000057 30 6 0.000000159 -0.000000719 -0.000000249 31 6 -0.000000155 -0.000000732 0.000000027 32 1 -0.000000220 -0.000000320 -0.000001034 33 1 0.000000299 -0.000000661 0.000000636 34 1 0.000000255 -0.000000831 0.000000358 35 1 -0.000000486 0.000001003 -0.000001102 36 1 -0.000000567 0.000001093 -0.000001332 37 1 -0.000000603 0.000000452 -0.000001908 38 1 0.000000076 0.000000858 0.000000882 39 1 -0.000000257 0.000001872 0.000000367 40 1 -0.000000205 0.000000461 -0.000000416 41 1 -0.000000404 0.000002616 0.000000332 42 1 0.000000563 -0.000000791 0.000001539 43 1 0.000000167 -0.000002332 -0.000001030 44 1 0.000000614 0.000000944 0.000002875 45 1 0.000000144 -0.000002156 -0.000000869 46 1 -0.000000120 0.000000252 -0.000000201 47 1 0.000000168 -0.000001971 -0.000000597 48 1 -0.000000085 0.000000438 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002875 RMS 0.000000896 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 0.000000031 Search for a local minimum. Step number 41 out of a maximum of 288 All quantities 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 41 Trust test= 0.00D+00 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 ITU= 0 Eigenvalues --- 0.00109 0.00222 0.00289 0.00334 0.00502 Eigenvalues --- 0.00630 0.00939 0.01270 0.01496 0.01535 Eigenvalues --- 0.01768 0.01819 0.01951 0.02034 0.02052 Eigenvalues --- 0.02117 0.02124 0.02158 0.02166 0.02170 Eigenvalues --- 0.02184 0.02188 0.02201 0.02211 0.02229 Eigenvalues --- 0.02237 0.02263 0.02270 0.02280 0.02459 Eigenvalues --- 0.02500 0.02755 0.02919 0.04142 0.04575 Eigenvalues --- 0.04853 0.04923 0.05354 0.05473 0.05564 Eigenvalues --- 0.05601 0.05759 0.06378 0.06757 0.07228 Eigenvalues --- 0.07576 0.08526 0.08623 0.09600 0.12430 Eigenvalues --- 0.15275 0.15322 0.15804 0.15991 0.15995 Eigenvalues --- 0.16002 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16011 0.16021 0.16062 0.16619 0.17578 Eigenvalues --- 0.18184 0.19691 0.20704 0.22066 0.22330 Eigenvalues --- 0.22963 0.23179 0.23351 0.23517 0.23693 Eigenvalues --- 0.23998 0.24188 0.24612 0.24845 0.24963 Eigenvalues --- 0.25038 0.25075 0.25370 0.25441 0.25810 Eigenvalues --- 0.26035 0.27451 0.28496 0.29405 0.30451 Eigenvalues --- 0.31589 0.32379 0.33731 0.34452 0.34461 Eigenvalues --- 0.34625 0.34648 0.34826 0.34921 0.35390 Eigenvalues --- 0.35416 0.35430 0.35453 0.35499 0.35540 Eigenvalues --- 0.35585 0.35738 0.35816 0.35848 0.35888 Eigenvalues --- 0.36049 0.41249 0.41473 0.42016 0.42228 Eigenvalues --- 0.43133 0.44096 0.45107 0.45189 0.46222 Eigenvalues --- 0.46554 0.47052 0.47170 0.47427 0.47770 Eigenvalues --- 0.47940 0.48134 0.48742 0.49415 0.51728 Eigenvalues --- 0.53596 0.54572 0.55158 0.56987 0.58433 Eigenvalues --- 0.61344 0.63509 1.25599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.79163777D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09450179D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 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2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 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-0.00000 0.00000 -0.00000 -0.00000 -3.13727 D102 0.00980 -0.00000 0.00000 -0.00001 -0.00001 0.00979 D103 0.00348 0.00000 0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 0.00000 -0.00001 -0.00001 -3.13266 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14085 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 0.00001 0.00001 3.13437 D112 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.674728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595284 2.560100 2 9 0 -3.572670 -1.272272 1.666704 3 9 0 -6.950199 -1.307324 -1.571092 4 8 0 -0.926175 0.488305 -1.189480 5 7 0 -2.337257 2.045228 0.855983 6 7 0 1.552300 -0.731092 0.280553 7 7 0 -2.056198 2.825221 -0.211323 8 7 0 -3.813804 3.660731 0.926684 9 7 0 8.536348 1.812175 -1.368977 10 6 0 -1.598770 -0.113584 -0.111396 11 6 0 -0.842047 -1.436825 0.230530 12 6 0 -1.565821 0.843140 1.104107 13 6 0 -3.049142 -0.441380 -0.492670 14 6 0 -0.675948 -2.318584 -1.010148 15 6 0 0.497083 -1.198513 0.876667 16 6 0 -3.964458 -0.998953 0.401751 17 6 0 -3.519972 -0.193037 -1.784364 18 6 0 2.634598 -0.650787 1.128934 19 6 0 -5.275865 -1.299040 0.071108 20 6 0 -4.827792 -0.476981 -2.166579 21 6 0 -3.386790 2.555500 1.518562 22 6 0 2.388948 -1.078332 2.411135 23 6 0 -5.685235 -1.026162 -1.225840 24 6 0 3.909280 -0.131162 0.612457 25 6 0 -2.971917 3.777373 -0.126766 26 6 0 5.071601 -0.109640 1.399203 27 6 0 3.974889 0.359373 -0.700590 28 6 0 6.261743 0.388747 0.895847 29 6 0 5.160130 0.859828 -1.215772 30 6 0 6.313207 0.878157 -0.418298 31 6 0 7.538605 1.392788 -0.942222 32 1 0 -1.464037 -1.965962 0.958895 33 1 0 -0.528815 1.131599 1.293874 34 1 0 -1.974416 0.369026 1.996217 35 1 0 -0.042103 -1.822147 -1.746423 36 1 0 -1.646862 -2.529381 -1.465650 37 1 0 -0.212381 -3.269206 -0.733926 38 1 0 -1.187111 1.430100 -1.201663 39 1 0 -2.826929 0.228631 -2.503487 40 1 0 -5.949622 -1.729885 0.802041 41 1 0 -5.179896 -0.279681 -3.172805 42 1 0 -3.793336 2.101893 2.411760 43 1 0 3.058308 -1.114265 3.258711 44 1 0 -3.024287 4.579923 -0.849805 45 1 0 5.054316 -0.489582 2.415243 46 1 0 3.078635 0.343095 -1.310280 47 1 0 7.153820 0.399595 1.512876 48 1 0 5.198837 1.237879 -2.231906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755116 4.678916 0.000000 4 O 4.610419 4.273330 6.297522 0.000000 5 N 5.076666 3.631710 6.197542 2.932419 0.000000 6 N 2.562273 5.336629 8.720844 3.129020 4.813287 7 N 5.930666 4.755641 6.548141 2.773972 1.351490 8 N 7.158644 4.994026 6.384155 4.783392 2.189757 9 N 9.352238 12.859140 15.798901 9.556369 11.101354 10 C 3.861738 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089655 6.369626 2.393665 3.840773 12 C 3.673137 2.969667 6.385351 2.407405 1.449722 13 C 5.018739 2.372205 4.138974 2.420093 2.916996 14 C 3.916895 4.080600 6.379932 2.823721 5.028444 15 C 1.749970 4.146382 7.839985 3.023240 4.307641 16 C 5.231484 1.352148 3.591915 3.738331 3.481543 17 C 6.260150 3.616268 3.612973 2.746980 3.657879 18 C 2.537916 6.261439 9.979455 4.399054 5.662363 19 C 6.538940 2.333992 2.345268 4.868624 4.520573 20 C 7.406452 4.111189 2.355565 4.136316 4.658345 21 C 5.961492 3.835145 6.096331 4.202549 1.341979 22 C 1.712089 6.011046 10.155306 5.138951 5.874704 23 C 7.499630 3.590308 1.341039 4.994355 4.997637 24 C 3.978994 7.641540 11.139099 5.197339 6.619305 25 C 7.073798 5.392249 6.615659 4.016514 2.090195 26 C 4.702538 8.726206 12.441092 6.559888 7.734967 27 C 4.976474 8.076633 11.085721 4.927075 6.716266 28 C 6.077493 10.003444 13.546877 7.484963 8.757188 29 C 6.294000 9.440143 12.307837 6.097690 7.868173 30 C 6.766618 10.329672 13.491597 7.290772 8.821359 31 C 8.191202 11.720472 14.751661 8.516555 10.059417 32 H 2.768309 2.329921 6.077221 3.305788 4.106428 33 H 3.272537 3.896492 7.442483 2.595914 2.072904 34 H 3.416591 2.314487 6.347776 3.355846 2.059476 35 H 4.387110 4.941326 6.929471 2.535736 5.195848 36 H 4.784289 3.885961 5.443337 3.114817 5.176260 37 H 3.821664 4.587189 7.067391 3.851743 5.940212 38 H 5.206630 4.606651 6.390864 0.977350 2.436211 39 H 6.469801 4.494366 4.497763 2.325277 3.850434 40 H 6.940891 2.570400 2.609880 5.841365 5.225281 41 H 8.361932 5.195118 2.599136 4.755788 5.451323 42 H 5.869975 3.462483 6.119776 4.877829 2.131624 43 H 2.446470 6.821240 11.114607 6.183101 6.698330 44 H 8.006783 6.393882 7.112855 4.610726 3.131517 45 H 4.433281 8.694699 12.675486 7.050997 7.968181 46 H 4.908833 7.464027 10.167076 4.009262 6.076335 47 H 6.775794 10.857089 14.537806 8.520382 9.655059 48 H 7.117699 9.921660 12.430358 6.258137 8.184106 6 7 8 9 10 6 N 0.000000 7 N 5.090242 0.000000 8 N 6.964242 2.254399 0.000000 9 N 7.613546 10.703666 12.696987 0.000000 10 C 3.234839 2.975870 4.497715 10.392818 0.000000 11 C 2.496690 4.453587 5.941468 10.053294 1.562213 12 C 3.588751 2.428883 3.608840 10.445526 1.547208 13 C 4.674941 3.425752 4.407561 11.835117 1.535057 14 C 3.025083 5.385345 7.024932 10.102392 2.553700 15 C 1.298968 4.888088 6.496037 8.873384 2.558503 16 C 5.524587 4.317595 4.691578 12.934763 2.577534 17 C 5.502848 3.704994 4.720980 12.228994 2.548756 18 C 1.377523 5.990200 7.759638 6.865595 4.443918 19 C 6.854946 5.239806 5.241085 14.231330 3.867770 20 C 6.838026 4.733846 5.264704 13.582218 3.844791 21 C 6.060443 2.199029 1.324460 12.290307 3.602470 22 C 2.315154 6.471038 7.945844 7.773983 4.816201 23 C 7.398527 5.388163 5.486582 14.502761 4.332895 24 C 2.454675 6.708631 8.609483 5.395591 5.555437 25 C 6.400055 1.323738 1.353564 11.740752 4.126174 26 C 3.744737 7.874815 9.663818 4.833287 6.839281 27 C 2.832083 6.534049 8.614565 4.833661 5.624635 28 C 4.879701 8.737870 10.593558 3.511325 7.940689 29 C 4.217398 7.546328 9.641921 3.511309 6.917362 30 C 5.073885 8.595396 10.588108 2.592014 7.979794 31 C 6.468530 9.728634 11.726617 1.163399 9.297905 32 H 3.329166 4.967444 6.097714 10.940796 2.143591 33 H 2.971107 2.732558 4.162030 9.472652 2.161034 34 H 4.073265 3.303456 3.919512 11.130291 2.194551 35 H 2.800206 5.292555 7.171693 9.324194 2.831204 36 H 4.064198 5.514767 6.981145 11.070512 2.769908 37 H 3.253505 6.388648 7.984479 10.137258 3.502509 38 H 3.791054 1.918971 4.050320 9.732401 1.934193 39 H 5.277271 3.548285 4.951697 11.529042 2.710643 40 H 7.586065 6.077389 5.799655 15.069932 4.730403 41 H 7.579704 5.307380 5.847979 13.991605 4.714263 42 H 6.414334 3.228223 2.153102 12.899575 4.011331 43 H 3.359212 7.329315 8.687051 7.745222 5.835011 44 H 7.101390 2.103291 2.150387 11.898667 4.960479 45 H 4.108448 8.273220 9.903759 5.634088 7.126628 46 H 2.452412 5.808198 7.969720 5.652280 4.850154 47 H 5.845862 9.678892 11.457198 3.494544 8.916807 48 H 4.846290 7.696619 9.852644 3.494774 7.247791 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069809 0.000000 15 C 1.505840 2.911297 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395951 3.814340 4.491182 17 C 3.574645 3.638081 1.397080 3.633984 4.922276 18 C 3.675874 4.458246 5.914250 4.279829 2.220949 19 C 4.438822 4.406864 2.451882 4.834028 5.829748 20 C 4.749062 4.804223 2.442711 4.686858 6.175455 21 C 4.906466 2.533748 3.624963 6.123703 5.439588 22 C 3.914446 4.587001 6.197629 4.757834 2.438891 23 C 5.074063 5.088468 2.797945 5.177821 6.532327 24 C 4.942240 5.582805 7.052458 5.333102 3.584987 25 C 5.643745 3.478775 4.235295 6.573623 6.148193 26 C 6.172394 6.711948 8.344800 6.612013 4.731269 27 C 5.224576 5.847259 7.072584 5.375646 4.124304 28 C 7.364727 7.843508 9.450379 7.687263 5.979220 29 C 6.587301 7.114811 8.343150 6.648638 5.509907 30 C 7.548363 8.024838 9.455172 7.708289 6.310055 31 C 8.922857 9.347735 10.754843 9.014309 7.720507 32 H 1.094245 2.814694 2.635137 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151377 2.579913 34 H 2.767852 1.089768 2.829549 4.236448 3.133509 35 H 2.167193 4.189391 3.538459 1.091014 2.749589 36 H 2.172195 4.240768 2.696817 1.092974 3.442986 37 H 2.164319 4.703356 4.012731 1.093103 2.717557 38 H 3.223275 2.409257 2.733545 3.788218 3.750409 39 H 3.766742 3.870755 2.131121 3.653092 4.950882 40 H 5.147799 5.092093 3.427726 5.607338 6.468998 41 H 5.633702 5.710887 3.427738 5.396273 7.033531 42 H 5.098078 2.873367 3.931638 6.400639 5.626446 43 H 4.948404 5.464094 7.199067 5.798121 3.498729 44 H 6.490805 4.461888 5.034049 7.289020 6.983629 45 H 6.359036 6.879058 8.609547 6.922028 4.861911 46 H 4.573179 5.258354 6.231656 4.612105 3.718025 47 H 8.303659 8.740479 10.432156 8.663684 6.875381 48 H 7.050526 7.552841 8.594999 6.975258 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648125 6.824631 0.000000 19 C 1.385340 2.783735 8.007163 0.000000 20 C 2.759370 1.391798 8.159527 2.425654 0.000000 21 C 3.770292 4.299014 6.832950 4.530034 4.985248 22 C 6.664060 7.300774 1.373746 8.017094 8.567288 23 C 2.368727 2.386296 8.654796 1.387127 1.386289 24 C 7.924216 7.806559 1.470228 9.274906 9.174914 25 C 4.906909 4.337298 7.253854 5.578288 5.069973 26 C 9.134339 9.162815 2.510949 10.499932 10.528424 27 C 8.129788 7.592936 2.482733 9.429863 8.963024 28 C 10.331749 10.158935 3.780363 11.689535 11.537145 29 C 9.451431 8.762191 3.762700 10.734373 10.121742 30 C 10.479810 9.985239 4.273612 11.801962 11.358465 31 C 11.825698 11.203400 5.702207 13.133294 12.566735 32 H 2.738179 3.859482 4.307831 3.970263 4.827059 33 H 4.139901 4.491908 3.634734 5.471531 5.748345 34 H 2.893778 4.122797 4.799501 4.169899 5.117260 35 H 4.547216 3.840705 4.099328 5.565009 4.988869 36 H 3.346737 3.011415 5.347138 4.128562 3.849929 37 H 4.530110 4.637499 4.293211 5.492586 5.581311 38 H 4.023045 2.901096 4.936318 5.077998 4.221679 39 H 3.352811 1.084089 6.617865 3.867765 2.148219 40 H 2.152991 3.867117 8.657953 1.083438 3.411888 41 H 3.843448 2.165784 8.927990 3.401658 1.084156 42 H 3.699278 4.790500 7.109236 4.386672 5.355547 43 H 7.582530 8.339966 2.220425 8.924876 9.593251 44 H 5.794322 4.888788 7.956049 6.362381 5.528001 45 H 9.254831 9.552123 2.745107 10.623692 10.892626 46 H 7.371385 6.637305 2.671093 8.625690 7.994833 47 H 11.260846 11.187174 4.655543 12.627792 12.564465 48 H 9.793138 8.846776 4.630078 11.020854 10.172428 21 22 23 24 25 21 C 0.000000 22 C 6.881902 0.000000 23 C 5.063881 8.855661 0.000000 24 C 7.827632 2.538461 9.809947 0.000000 25 C 2.090980 7.665356 5.625300 7.948205 0.000000 26 C 8.869137 3.026384 11.110372 1.403718 9.062870 27 C 7.996370 3.776909 9.773106 1.403218 7.763383 28 C 9.908420 4.409871 12.216129 2.425840 9.888832 29 C 9.132454 4.958868 11.008133 2.426748 8.707938 30 C 10.032689 5.218559 12.175432 2.803578 9.731596 31 C 11.259290 6.623474 13.446252 4.232192 10.808435 32 H 4.945081 4.212171 4.845080 5.688501 6.036411 33 H 3.200938 3.826932 6.131359 4.664287 3.871316 34 H 2.646436 4.615836 5.108657 6.064887 4.137499 35 H 6.403972 4.873249 5.722721 4.902771 6.523934 36 H 6.147266 5.781243 4.315742 6.398491 6.582060 37 H 7.005554 4.632305 5.935095 5.352397 7.591966 38 H 3.674880 5.668574 5.125126 5.630432 3.138571 39 H 4.680240 7.284712 3.372950 7.430684 4.273569 40 H 5.044406 8.517362 2.162736 9.989485 6.329241 41 H 5.767357 9.439577 2.145524 9.846998 5.532920 42 H 1.081130 6.952299 5.157144 8.219144 3.150568 43 H 7.618043 1.080610 9.826927 2.948441 8.470725 44 H 3.136696 8.482493 6.216931 8.509223 1.081487 45 H 9.018250 2.729621 11.352680 2.165551 9.438703 46 H 7.395865 4.042902 8.870593 2.147512 7.057205 47 H 10.758830 5.069038 13.205100 3.408739 10.799461 48 H 9.461244 5.900690 11.162485 3.409931 8.811462 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718288 3.718386 2.452951 2.452757 1.428615 32 H 6.808404 6.143533 8.076900 7.522888 8.394712 33 H 5.737283 4.985737 6.842655 6.223847 7.057551 34 H 7.087446 6.532005 8.309364 7.839611 8.647184 35 H 6.243205 4.689246 7.183879 5.876887 7.031751 36 H 7.694171 6.366656 8.754323 7.608174 8.721867 37 H 6.515640 5.540843 7.612560 6.793009 7.738446 38 H 6.950307 5.295638 7.808290 6.372823 7.561287 39 H 8.816586 7.037916 9.704900 8.114785 9.397446 40 H 11.155678 10.252748 12.394146 11.584678 12.596352 41 H 11.226101 9.504227 12.161901 10.585112 11.875155 42 H 9.192565 8.548007 10.312007 9.739931 10.566408 43 H 2.918970 4.322938 4.254899 5.323128 5.299481 44 H 9.622548 8.174581 10.336519 8.997650 10.053759 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410811 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795050 0.000000 33 H 8.375655 3.252958 0.000000 34 H 10.009000 2.605512 1.778923 0.000000 35 H 8.273432 3.059628 4.266721 4.747886 0.000000 36 H 10.001509 2.495853 4.718874 4.526872 1.776025 37 H 9.047395 2.476031 4.855841 4.878030 1.774296 38 H 8.729651 4.034592 2.598108 3.460081 3.490690 39 H 10.546900 4.319930 4.529529 4.581902 3.540352 40 H 13.954419 4.494531 6.149402 4.651209 6.434436 41 H 13.020480 5.807073 6.601173 6.116756 5.550737 42 H 11.839126 4.907535 3.584444 2.546365 6.838152 43 H 6.633717 5.144526 4.666041 5.396513 5.930009 44 H 11.033633 6.968098 4.765887 5.189771 7.119259 45 H 4.581220 6.840291 5.920899 7.093367 6.713321 46 H 4.596591 5.578241 4.518523 6.038785 3.823284 47 H 2.676191 8.953782 7.720535 9.141075 8.206125 48 H 2.676153 8.052310 6.726694 8.371827 6.088259 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994815 4.822069 0.000000 39 H 3.174317 4.711907 2.413975 0.000000 40 H 4.929032 6.135523 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769809 2.498563 4.300578 42 H 6.410176 7.181036 4.505613 5.348150 4.682230 43 H 6.816213 5.593061 6.662755 8.345196 9.357191 44 H 7.267652 8.338409 3.663387 4.659116 7.148416 45 H 8.007990 6.736592 7.464757 9.317927 11.190506 46 H 5.532232 4.920539 4.403404 6.025988 9.500978 47 H 9.741793 8.530483 8.831862 10.759914 13.294366 48 H 7.851305 7.199934 6.471374 8.093532 11.928982 41 42 43 44 45 41 H 0.000000 42 H 6.227504 0.000000 43 H 10.484700 7.616169 0.000000 44 H 5.801614 4.167719 9.289868 0.000000 45 H 11.662308 9.219366 2.255152 10.080885 0.000000 46 H 8.488827 8.010677 4.795830 7.443682 4.298394 47 H 13.211267 11.115127 4.702438 11.253945 2.452105 48 H 10.531210 10.157231 6.345180 8.983275 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623743 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8707519842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 795. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3400 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3400 709. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001624 -0.000000924 2 9 -0.000000093 -0.000000421 -0.000000386 3 9 -0.000000348 0.000001987 -0.000000056 4 8 -0.000000046 0.000000839 0.000000353 5 7 0.000000474 -0.000000071 0.000001189 6 7 -0.000000024 -0.000000327 -0.000000604 7 7 0.000000392 0.000000490 0.000001714 8 7 0.000000545 0.000000075 0.000002431 9 7 0.000000090 -0.000000536 0.000000066 10 6 0.000000018 0.000000158 0.000000028 11 6 -0.000000282 0.000000015 -0.000000929 12 6 0.000000240 -0.000000329 0.000000660 13 6 -0.000000093 0.000000804 0.000000016 14 6 -0.000000518 0.000000704 -0.000001340 15 6 -0.000000036 -0.000000552 -0.000000797 16 6 -0.000000215 0.000000342 -0.000000155 17 6 -0.000000296 0.000001588 0.000000092 18 6 0.000000029 -0.000001045 -0.000000802 19 6 -0.000000243 0.000000790 -0.000000272 20 6 -0.000000363 0.000001957 0.000000239 21 6 0.000000488 -0.000000347 0.000001895 22 6 0.000000068 -0.000001768 -0.000001026 23 6 -0.000000286 0.000001579 -0.000000046 24 6 0.000000017 -0.000000956 -0.000000576 25 6 0.000000711 0.000000417 0.000002393 26 6 -0.000000015 -0.000001607 -0.000000666 27 6 -0.000000053 -0.000000262 -0.000000180 28 6 0.000000142 -0.000001580 -0.000000341 29 6 -0.000000189 -0.000000092 -0.000000193 30 6 0.000000018 -0.000000730 -0.000000295 31 6 0.000000332 -0.000000552 -0.000000162 32 1 -0.000000241 -0.000000323 -0.000001044 33 1 0.000000275 -0.000000631 0.000000646 34 1 0.000000286 -0.000000837 0.000000362 35 1 -0.000000462 0.000001011 -0.000001119 36 1 -0.000000567 0.000001116 -0.000001280 37 1 -0.000000584 0.000000472 -0.000001877 38 1 0.000000093 0.000000844 0.000000915 39 1 -0.000000251 0.000001835 0.000000367 40 1 -0.000000201 0.000000473 -0.000000424 41 1 -0.000000399 0.000002612 0.000000336 42 1 0.000000559 -0.000000791 0.000001571 43 1 0.000000140 -0.000002320 -0.000001028 44 1 0.000000588 0.000000968 0.000002860 45 1 0.000000197 -0.000002178 -0.000000919 46 1 -0.000000085 0.000000292 -0.000000183 47 1 0.000000256 -0.000001983 -0.000000588 48 1 -0.000000040 0.000000494 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002860 RMS 0.000000898 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 42 out of a maximum of 288 All quantities 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 42 DE= 4.82D-11 DEPred=-1.67D-11 R=-2.88D+00 Trust test=-2.88D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 ITU= 0 0 Eigenvalues --- 0.00107 0.00205 0.00299 0.00337 0.00504 Eigenvalues --- 0.00627 0.00937 0.01263 0.01496 0.01538 Eigenvalues --- 0.01767 0.01821 0.01952 0.02034 0.02052 Eigenvalues --- 0.02117 0.02124 0.02159 0.02166 0.02169 Eigenvalues --- 0.02184 0.02189 0.02201 0.02212 0.02229 Eigenvalues --- 0.02237 0.02263 0.02270 0.02281 0.02459 Eigenvalues --- 0.02500 0.02754 0.02918 0.04132 0.04590 Eigenvalues --- 0.04863 0.04923 0.05352 0.05478 0.05572 Eigenvalues --- 0.05603 0.05758 0.06368 0.06750 0.07227 Eigenvalues --- 0.07564 0.08519 0.08626 0.09591 0.12461 Eigenvalues --- 0.15275 0.15403 0.15808 0.15991 0.15996 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16006 Eigenvalues --- 0.16011 0.16020 0.16064 0.16624 0.17580 Eigenvalues --- 0.18224 0.19723 0.20617 0.22067 0.22340 Eigenvalues --- 0.22963 0.23182 0.23361 0.23516 0.23729 Eigenvalues --- 0.24003 0.24202 0.24623 0.24870 0.24962 Eigenvalues --- 0.25041 0.25066 0.25381 0.25488 0.25809 Eigenvalues --- 0.26101 0.27470 0.28507 0.29423 0.30480 Eigenvalues --- 0.31612 0.32380 0.33730 0.34452 0.34460 Eigenvalues --- 0.34631 0.34666 0.34847 0.34923 0.35387 Eigenvalues --- 0.35416 0.35431 0.35454 0.35499 0.35540 Eigenvalues --- 0.35585 0.35735 0.35816 0.35848 0.35889 Eigenvalues --- 0.36053 0.41254 0.41471 0.42052 0.42230 Eigenvalues --- 0.43167 0.44126 0.45109 0.45194 0.46227 Eigenvalues --- 0.46552 0.47052 0.47165 0.47429 0.47770 Eigenvalues --- 0.47939 0.48134 0.48751 0.49373 0.51720 Eigenvalues --- 0.53593 0.54580 0.55179 0.56987 0.58435 Eigenvalues --- 0.61348 0.63498 1.25598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-4.74335252D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43885 0.56115 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 -0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 -0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04304 0.00000 -0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 -0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 -0.00000 0.00000 2.69969 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 -0.00000 0.00000 0.00000 2.27437 A6 1.95691 -0.00000 -0.00000 0.00000 -0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 -0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 0.00000 -0.00000 0.00000 -0.00000 1.93151 A12 1.91931 0.00000 -0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 -0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 -0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 -0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 -0.00000 0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 -0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 -0.00000 0.00000 -0.00000 1.89632 A25 1.94563 0.00000 -0.00000 0.00000 0.00000 1.94563 A26 1.90543 -0.00000 -0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 -0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 -0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 -0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 -0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 -0.00000 0.00000 1.89639 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 -0.00000 -0.00000 0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 -0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 0.00000 2.09197 A45 2.00005 -0.00000 0.00000 -0.00000 0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 0.00000 2.07766 A47 2.20547 -0.00000 -0.00000 0.00000 -0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 -0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.097909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595303 2.560098 2 9 0 -3.572669 -1.272257 1.666714 3 9 0 -6.950206 -1.307321 -1.571073 4 8 0 -0.926174 0.488288 -1.189490 5 7 0 -2.337244 2.045232 0.855964 6 7 0 1.552297 -0.731094 0.280556 7 7 0 -2.056183 2.825216 -0.211348 8 7 0 -3.813786 3.660739 0.926654 9 7 0 8.536334 1.812212 -1.368960 10 6 0 -1.598768 -0.113590 -0.111400 11 6 0 -0.842050 -1.436831 0.230533 12 6 0 -1.565812 0.843143 1.104096 13 6 0 -3.049142 -0.441384 -0.492667 14 6 0 -0.675953 -2.318597 -1.010140 15 6 0 0.497081 -1.198521 0.876669 16 6 0 -3.964459 -0.998946 0.401761 17 6 0 -3.519976 -0.193049 -1.784362 18 6 0 2.634597 -0.650795 1.128935 19 6 0 -5.275868 -1.299031 0.071123 20 6 0 -4.827797 -0.476991 -2.166571 21 6 0 -3.386775 2.555512 1.518541 22 6 0 2.388950 -1.078350 2.411134 23 6 0 -5.685240 -1.026161 -1.225826 24 6 0 3.909276 -0.131163 0.612460 25 6 0 -2.971900 3.777370 -0.126798 26 6 0 5.071609 -0.109686 1.399190 27 6 0 3.974871 0.359426 -0.700567 28 6 0 6.261749 0.388711 0.895838 29 6 0 5.160109 0.859891 -1.215745 30 6 0 6.313198 0.878176 -0.418288 31 6 0 7.538593 1.392817 -0.942208 32 1 0 -1.464041 -1.965963 0.958900 33 1 0 -0.528804 1.131599 1.293858 34 1 0 -1.974406 0.369037 1.996211 35 1 0 -0.042107 -1.822166 -1.746419 36 1 0 -1.646868 -2.529394 -1.465640 37 1 0 -0.212388 -3.269219 -0.733913 38 1 0 -1.187105 1.430084 -1.201678 39 1 0 -2.826933 0.228609 -2.503490 40 1 0 -5.949625 -1.729867 0.802062 41 1 0 -5.179903 -0.279697 -3.172798 42 1 0 -3.793322 2.101913 2.411743 43 1 0 3.058311 -1.114284 3.258708 44 1 0 -3.024269 4.579915 -0.849843 45 1 0 5.054336 -0.489673 2.415213 46 1 0 3.078608 0.343182 -1.310245 47 1 0 7.153835 0.399524 1.512854 48 1 0 5.198805 1.237984 -2.231865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439095 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610428 4.273331 6.297522 0.000000 5 N 5.076681 3.631711 6.197543 2.932418 0.000000 6 N 2.562273 5.336625 8.720845 3.129017 4.813274 7 N 5.930682 4.755642 6.548143 2.773971 1.351490 8 N 7.158661 4.994024 6.384151 4.783390 2.189757 9 N 9.352237 12.859130 15.798901 9.556362 11.101319 10 C 3.861745 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673151 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916889 4.080605 6.379936 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231485 1.352149 3.591915 3.738332 3.481544 17 C 6.260154 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261435 9.979455 4.399056 5.662356 19 C 6.538940 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961508 3.835144 6.096329 4.202547 1.341979 22 C 1.712090 6.011044 10.155305 5.138958 5.874710 23 C 7.499630 3.590307 1.341039 4.994355 4.997637 24 C 3.978994 7.641534 11.139099 5.197338 6.619290 25 C 7.073815 5.392249 6.615658 4.016512 2.090194 26 C 4.702538 8.726206 12.441095 6.559896 7.734977 27 C 4.976473 8.076619 11.085718 4.927058 6.716214 28 C 6.077493 10.003441 13.546879 7.484968 8.757188 29 C 6.293999 9.440129 12.307835 6.097673 7.868120 30 C 6.766618 10.329664 13.491597 7.290766 8.821331 31 C 8.191202 11.720462 14.751662 8.516549 10.059385 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272556 3.896493 7.442484 2.595914 2.072904 34 H 3.416604 2.314489 6.347777 3.355846 2.059476 35 H 4.387105 4.941330 6.929477 2.535733 5.195846 36 H 4.784283 3.885968 5.443343 3.114814 5.176260 37 H 3.821652 4.587194 7.067395 3.851740 5.940211 38 H 5.206642 4.606651 6.390866 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850434 40 H 6.940890 2.570399 2.609880 5.841366 5.225282 41 H 8.361934 5.195118 2.599135 4.755789 5.451324 42 H 5.869991 3.462481 6.119772 4.877827 2.131624 43 H 2.446470 6.821239 11.114606 6.183109 6.698339 44 H 8.006800 6.393882 7.112855 4.610723 3.131517 45 H 4.433281 8.694705 12.675490 7.051014 7.968215 46 H 4.908832 7.464008 10.167070 4.009229 6.076256 47 H 6.775795 10.857090 14.537810 8.520393 9.655074 48 H 7.117698 9.921642 12.430354 6.258111 8.184032 6 7 8 9 10 6 N 0.000000 7 N 5.090230 0.000000 8 N 6.964229 2.254399 0.000000 9 N 7.613546 10.703629 12.696944 0.000000 10 C 3.234834 2.975870 4.497713 10.392809 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588739 2.428883 3.608839 10.445500 1.547208 13 C 4.674939 3.425753 4.407558 11.835111 1.535057 14 C 3.025089 5.385343 7.024930 10.102404 2.553699 15 C 1.298968 4.888087 6.496036 8.873384 2.558503 16 C 5.524585 4.317596 4.691575 12.934756 2.577534 17 C 5.502848 3.704995 4.720977 12.228992 2.548756 18 C 1.377523 5.990195 7.759632 6.865595 4.443917 19 C 6.854944 5.239807 5.241081 14.231325 3.867771 20 C 6.838026 4.733848 5.264700 13.582218 3.844791 21 C 6.060430 2.199029 1.324460 12.290268 3.602469 22 C 2.315154 6.471047 7.945853 7.773982 4.816205 23 C 7.398526 5.388165 5.486578 14.502759 4.332895 24 C 2.454675 6.708617 8.609467 5.395591 5.555433 25 C 6.400042 1.323738 1.353564 11.740710 4.126173 26 C 3.744736 7.874827 9.663832 4.833288 6.839285 27 C 2.832084 6.533994 8.614506 4.833661 5.624617 28 C 4.879700 8.737872 10.593561 3.511325 7.940690 29 C 4.217399 7.546270 9.641857 3.511309 6.917345 30 C 5.073885 8.595367 10.588075 2.592014 7.979786 31 C 6.468531 9.728600 11.726578 1.163399 9.297896 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971092 2.732558 4.162031 9.472622 2.161034 34 H 4.073253 3.303456 3.919512 11.130264 2.194551 35 H 2.800212 5.292552 7.171689 9.324207 2.831203 36 H 4.064202 5.514766 6.981143 11.070524 2.769908 37 H 3.253512 6.388646 7.984477 10.137277 3.502509 38 H 3.791047 1.918969 4.050317 9.732384 1.934193 39 H 5.277272 3.548286 4.951695 11.529042 2.710643 40 H 7.586063 6.077390 5.799652 15.069927 4.730404 41 H 7.579705 5.307382 5.847975 13.991608 4.714263 42 H 6.414322 3.228223 2.153102 12.899537 4.011330 43 H 3.359212 7.329325 8.687062 7.745220 5.835015 44 H 7.101378 2.103291 2.150387 11.898622 4.960478 45 H 4.108445 8.273258 9.903804 5.634089 7.126640 46 H 2.452416 5.808111 7.969630 5.652280 4.850126 47 H 5.845860 9.678910 11.457220 3.494545 8.916813 48 H 4.846292 7.696535 9.852552 3.494774 7.247767 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439587 22 C 3.914446 4.587006 6.197631 4.757831 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582792 7.052456 5.333106 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711954 8.344804 6.612006 4.731268 27 C 5.224578 5.847219 7.072573 5.375668 4.124305 28 C 7.364726 7.843507 9.450381 7.687260 5.979219 29 C 6.587303 7.114770 8.343139 6.648660 5.509908 30 C 7.548364 8.024817 9.455167 7.708299 6.310055 31 C 8.922858 9.347711 10.754837 9.014320 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626444 43 H 4.948404 5.464100 7.199070 5.798117 3.498729 44 H 6.490803 4.461888 5.034048 7.289016 6.983629 45 H 6.359033 6.879083 8.609556 6.922009 4.861908 46 H 4.573183 5.258293 6.231638 4.612143 3.718027 47 H 8.303657 8.740488 10.432162 8.663675 6.875380 48 H 7.050529 7.552786 8.594983 6.975289 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832944 4.530032 4.985245 22 C 6.664059 7.300777 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806559 1.470228 9.274904 9.174915 25 C 4.906908 4.337296 7.253849 5.578288 5.069972 26 C 9.134340 9.162821 2.510949 10.499933 10.528429 27 C 8.129777 7.592929 2.482733 9.429855 8.963020 28 C 10.331749 10.158940 3.780363 11.689536 11.537150 29 C 9.451420 8.762185 3.762700 10.734365 10.121738 30 C 10.479804 9.985238 4.273612 11.801958 11.358466 31 C 11.825692 11.203399 5.702207 13.133290 12.566736 32 H 2.738178 3.859479 4.307831 3.970261 4.827056 33 H 4.139902 4.491909 3.634726 5.471532 5.748345 34 H 2.893779 4.122798 4.799493 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849932 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023046 2.901098 4.936317 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699275 4.790498 7.109229 4.386668 5.355543 43 H 7.582530 8.339970 2.220425 8.924874 9.593253 44 H 5.794321 4.888787 7.956045 6.362380 5.528000 45 H 9.254837 9.552133 2.745106 10.623697 10.892633 46 H 7.371368 6.637292 2.671093 8.625678 7.994825 47 H 11.260849 11.187181 4.655543 12.627795 12.564472 48 H 9.793123 8.846765 4.630079 11.020843 10.172421 21 22 23 24 25 21 C 0.000000 22 C 6.881909 0.000000 23 C 5.063879 8.855661 0.000000 24 C 7.827615 2.538461 9.809947 0.000000 25 C 2.090980 7.665365 5.625299 7.948189 0.000000 26 C 8.869148 3.026384 11.110375 1.403718 9.062885 27 C 7.996316 3.776908 9.773101 1.403218 7.763323 28 C 9.908421 4.409872 12.216131 2.425840 9.888836 29 C 9.132397 4.958866 11.008128 2.426748 8.707873 30 C 10.032659 5.218558 12.175431 2.803577 9.731564 31 C 11.259254 6.623473 13.446250 4.232192 10.808397 32 H 4.945083 4.212170 4.845078 5.688501 6.036411 33 H 3.200939 3.826939 6.131359 4.664271 3.871316 34 H 2.646437 4.615838 5.108658 6.064872 4.137499 35 H 6.403969 4.873247 5.722726 4.902777 6.523930 36 H 6.147266 5.781239 4.315747 6.398496 6.582058 37 H 7.005553 4.632298 5.935099 5.352404 7.591964 38 H 3.674877 5.668582 5.125128 5.630426 3.138568 39 H 4.680238 7.284717 3.372950 7.430686 4.273568 40 H 5.044404 8.517360 2.162736 9.989481 6.329241 41 H 5.767354 9.439580 2.145524 9.847001 5.532919 42 H 1.081130 6.952305 5.157141 8.219127 3.150568 43 H 7.618053 1.080610 9.826927 2.948440 8.470737 44 H 3.136696 8.482504 6.216930 8.509208 1.081487 45 H 9.018289 2.729623 11.352686 2.165551 9.438747 46 H 7.395784 4.042901 8.870584 2.147512 7.057113 47 H 10.758847 5.069039 13.205105 3.408739 10.799482 48 H 9.461163 5.900689 11.162477 3.409931 8.811368 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452758 1.428615 32 H 6.808402 6.143536 8.076899 7.522892 8.394714 33 H 5.737291 4.985687 6.842654 6.223798 7.057525 34 H 7.087449 6.531968 8.309359 7.839572 8.647161 35 H 6.243199 4.689271 7.183877 5.876912 7.031762 36 H 7.694165 6.366676 8.754321 7.608195 8.721876 37 H 6.515628 5.540877 7.612555 6.793043 7.738461 38 H 6.950317 5.295604 7.808295 6.372790 7.561273 39 H 8.816593 7.037910 9.704906 8.114779 9.397446 40 H 11.155678 10.252740 12.394145 11.584670 12.596348 41 H 11.226107 9.504226 12.161907 10.585111 11.875158 42 H 9.192574 8.547956 10.312007 9.739877 10.566378 43 H 2.918971 4.322935 4.254899 5.323125 5.299480 44 H 9.622564 8.174520 10.336524 8.997583 10.053726 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375626 3.252961 0.000000 34 H 10.008975 2.605516 1.778923 0.000000 35 H 8.273444 3.059628 4.266718 4.747886 0.000000 36 H 10.001520 2.495852 4.718873 4.526875 1.776025 37 H 9.047413 2.476030 4.855839 4.878031 1.774296 38 H 8.729635 4.034592 2.598106 3.460080 3.490687 39 H 10.546900 4.319927 4.529529 4.581902 3.540352 40 H 13.954414 4.494531 6.149403 4.651210 6.434442 41 H 13.020483 5.807069 6.601174 6.116757 5.550741 42 H 11.839092 4.907537 3.584446 2.546366 6.838151 43 H 6.633715 5.144526 4.666050 5.396516 5.930007 44 H 11.033593 6.968098 4.765887 5.189772 7.119254 45 H 4.581220 6.840286 5.920930 7.093388 6.713303 46 H 4.596591 5.578247 4.518448 6.038731 3.823328 47 H 2.676191 8.953780 7.720546 9.141080 8.206116 48 H 2.676153 8.052315 6.726629 8.371777 6.088294 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174314 4.711905 2.413978 0.000000 40 H 4.929040 6.135529 6.056555 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348148 4.682227 43 H 6.816210 5.593053 6.662764 8.345202 9.357188 44 H 7.267648 8.338406 3.663385 4.659115 7.148415 45 H 8.007972 6.736561 7.464782 9.317938 11.190509 46 H 5.532266 4.920595 4.403346 6.025975 9.500967 47 H 9.741784 8.530468 8.831876 10.759924 13.294367 48 H 7.851336 7.199983 6.471324 8.093521 11.928971 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484702 7.616177 0.000000 44 H 5.801613 4.167719 9.289881 0.000000 45 H 11.662316 9.219402 2.255158 10.080931 0.000000 46 H 8.488822 8.010602 4.795827 7.443587 4.298394 47 H 13.211275 11.115142 4.702440 11.253969 2.452105 48 H 10.531206 10.157155 6.345177 8.983175 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711128905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2576 2176. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2296 1792. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000025 -0.000001554 -0.000001115 2 9 -0.000000037 -0.000000392 -0.000000424 3 9 -0.000000435 0.000001964 -0.000000083 4 8 -0.000000061 0.000000811 0.000000317 5 7 0.000000224 -0.000000219 0.000001652 6 7 -0.000000238 -0.000000449 -0.000000686 7 7 0.000000557 0.000000407 0.000001630 8 7 0.000000792 -0.000000111 0.000002464 9 7 0.000000012 -0.000000596 0.000000103 10 6 -0.000000087 0.000000263 0.000000036 11 6 -0.000000198 0.000000007 -0.000000764 12 6 0.000000285 -0.000000451 0.000000565 13 6 -0.000000201 0.000000745 0.000000000 14 6 -0.000000491 0.000000689 -0.000001315 15 6 -0.000000106 -0.000000567 -0.000000792 16 6 -0.000000059 0.000000428 -0.000000282 17 6 -0.000000163 0.000001556 0.000000309 18 6 0.000000022 -0.000001047 -0.000000695 19 6 -0.000000182 0.000000769 -0.000000193 20 6 -0.000000298 0.000002007 0.000000138 21 6 0.000000525 -0.000000214 0.000001631 22 6 0.000000048 -0.000001774 -0.000000854 23 6 -0.000000323 0.000001568 -0.000000015 24 6 0.000000065 -0.000000951 -0.000000540 25 6 0.000000311 0.000000744 0.000002482 26 6 0.000000158 -0.000001567 -0.000000643 27 6 -0.000000070 -0.000000223 -0.000000330 28 6 0.000000101 -0.000001509 -0.000000418 29 6 -0.000000068 -0.000000119 -0.000000191 30 6 -0.000000040 -0.000000804 -0.000000160 31 6 0.000000423 -0.000000489 -0.000000221 32 1 -0.000000199 -0.000000310 -0.000001043 33 1 0.000000296 -0.000000642 0.000000642 34 1 0.000000259 -0.000000806 0.000000338 35 1 -0.000000496 0.000000991 -0.000001091 36 1 -0.000000556 0.000001089 -0.000001330 37 1 -0.000000604 0.000000452 -0.000001912 38 1 0.000000075 0.000000894 0.000000852 39 1 -0.000000263 0.000001870 0.000000365 40 1 -0.000000208 0.000000461 -0.000000418 41 1 -0.000000414 0.000002618 0.000000314 42 1 0.000000612 -0.000000766 0.000001468 43 1 0.000000171 -0.000002327 -0.000001019 44 1 0.000000631 0.000000937 0.000002862 45 1 0.000000152 -0.000002138 -0.000000881 46 1 -0.000000112 0.000000247 -0.000000209 47 1 0.000000215 -0.000001946 -0.000000598 48 1 -0.000000047 0.000000451 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002862 RMS 0.000000897 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 0.000000050 Search for a local minimum. Step number 43 out of a maximum of 288 All quantities 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 43 DE= 1.50D-11 DEPred=-2.10D-11 R=-7.15D-01 Trust test=-7.15D-01 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 ITU= 1 0 0 Eigenvalues --- 0.00105 0.00215 0.00303 0.00335 0.00502 Eigenvalues --- 0.00630 0.00940 0.01272 0.01496 0.01535 Eigenvalues --- 0.01768 0.01821 0.01952 0.02034 0.02052 Eigenvalues --- 0.02117 0.02124 0.02158 0.02167 0.02170 Eigenvalues --- 0.02184 0.02188 0.02201 0.02212 0.02230 Eigenvalues --- 0.02237 0.02263 0.02270 0.02280 0.02460 Eigenvalues --- 0.02500 0.02758 0.02917 0.04152 0.04571 Eigenvalues --- 0.04847 0.04925 0.05356 0.05472 0.05564 Eigenvalues --- 0.05603 0.05760 0.06384 0.06764 0.07229 Eigenvalues --- 0.07566 0.08539 0.08623 0.09599 0.12429 Eigenvalues --- 0.15289 0.15312 0.15802 0.15991 0.15995 Eigenvalues --- 0.16002 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16011 0.16021 0.16065 0.16615 0.17587 Eigenvalues --- 0.18192 0.19702 0.20775 0.22065 0.22332 Eigenvalues --- 0.22962 0.23177 0.23390 0.23518 0.23672 Eigenvalues --- 0.23996 0.24194 0.24611 0.24847 0.24965 Eigenvalues --- 0.25038 0.25077 0.25368 0.25417 0.25811 Eigenvalues --- 0.26078 0.27438 0.28495 0.29414 0.30468 Eigenvalues --- 0.31620 0.32387 0.33731 0.34451 0.34463 Eigenvalues --- 0.34629 0.34651 0.34835 0.34920 0.35387 Eigenvalues --- 0.35416 0.35431 0.35454 0.35499 0.35542 Eigenvalues --- 0.35585 0.35740 0.35816 0.35843 0.35886 Eigenvalues --- 0.36047 0.41258 0.41470 0.42022 0.42228 Eigenvalues --- 0.43135 0.44091 0.45114 0.45192 0.46216 Eigenvalues --- 0.46553 0.47050 0.47180 0.47430 0.47771 Eigenvalues --- 0.47942 0.48134 0.48752 0.49376 0.51779 Eigenvalues --- 0.53591 0.54573 0.55150 0.56987 0.58440 Eigenvalues --- 0.61337 0.63540 1.25599 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.86658645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48167 0.51833 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 -0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 0.00000 1.84692 R7 2.55395 0.00000 -0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 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0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 -0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 -0.00000 0.00000 2.61971 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 -0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 -0.00000 0.00000 2.65170 R42 2.04371 -0.00000 -0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 -0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 -0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 -0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 -0.00000 0.00000 0.00000 2.64959 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.185393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595303 2.560096 2 9 0 -3.572669 -1.272261 1.666711 3 9 0 -6.950206 -1.307318 -1.571076 4 8 0 -0.926174 0.488293 -1.189488 5 7 0 -2.337246 2.045230 0.855971 6 7 0 1.552298 -0.731094 0.280554 7 7 0 -2.056187 2.825217 -0.211340 8 7 0 -3.813790 3.660736 0.926666 9 7 0 8.536338 1.812204 -1.368963 10 6 0 -1.598768 -0.113589 -0.111399 11 6 0 -0.842049 -1.436831 0.230530 12 6 0 -1.565813 0.843141 1.104099 13 6 0 -3.049143 -0.441382 -0.492668 14 6 0 -0.675951 -2.318593 -1.010146 15 6 0 0.497082 -1.198521 0.876666 16 6 0 -3.964459 -0.998947 0.401759 17 6 0 -3.519976 -0.193045 -1.784363 18 6 0 2.634597 -0.650795 1.128934 19 6 0 -5.275868 -1.299032 0.071120 20 6 0 -4.827797 -0.476986 -2.166572 21 6 0 -3.386777 2.555508 1.518549 22 6 0 2.388949 -1.078349 2.411133 23 6 0 -5.685240 -1.026159 -1.225828 24 6 0 3.909277 -0.131163 0.612459 25 6 0 -2.971904 3.777370 -0.126787 26 6 0 5.071603 -0.109662 1.399198 27 6 0 3.974879 0.359400 -0.700577 28 6 0 6.261744 0.388732 0.895845 29 6 0 5.160117 0.859863 -1.215756 30 6 0 6.313200 0.878171 -0.418290 31 6 0 7.538596 1.392810 -0.942211 32 1 0 -1.464040 -1.965965 0.958895 33 1 0 -0.528805 1.131598 1.293861 34 1 0 -1.974406 0.369032 1.996213 35 1 0 -0.042106 -1.822158 -1.746423 36 1 0 -1.646866 -2.529389 -1.465647 37 1 0 -0.212386 -3.269215 -0.733921 38 1 0 -1.187107 1.430089 -1.201674 39 1 0 -2.826933 0.228616 -2.503489 40 1 0 -5.949625 -1.729870 0.802057 41 1 0 -5.179903 -0.279690 -3.172798 42 1 0 -3.793322 2.101906 2.411751 43 1 0 3.058310 -1.114285 3.258707 44 1 0 -3.024274 4.579917 -0.849830 45 1 0 5.054324 -0.489628 2.415229 46 1 0 3.078621 0.343139 -1.310262 47 1 0 7.153825 0.399564 1.512868 48 1 0 5.198819 1.237936 -2.231883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610426 4.273331 6.297522 0.000000 5 N 5.076677 3.631710 6.197542 2.932418 0.000000 6 N 2.562273 5.336626 8.720845 3.129018 4.813277 7 N 5.930678 4.755641 6.548141 2.773971 1.351490 8 N 7.158656 4.994023 6.384151 4.783390 2.189757 9 N 9.352238 12.859133 15.798902 9.556364 11.101327 10 C 3.861743 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369626 2.393664 3.840773 12 C 3.673148 2.969668 6.385352 2.407404 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916995 14 C 3.916890 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231484 1.352148 3.591915 3.738332 3.481543 17 C 6.260153 3.616268 3.612973 2.746980 3.657879 18 C 2.537916 6.261435 9.979455 4.399056 5.662357 19 C 6.538939 2.333991 2.345268 4.868624 4.520573 20 C 7.406452 4.111189 2.355565 4.136317 4.658346 21 C 5.961503 3.835143 6.096330 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138957 5.874708 23 C 7.499629 3.590307 1.341039 4.994355 4.997637 24 C 3.978994 7.641535 11.139099 5.197338 6.619293 25 C 7.073811 5.392248 6.615657 4.016513 2.090195 26 C 4.702538 8.726204 12.441093 6.559892 7.734966 27 C 4.976474 8.076624 11.085721 4.927065 6.716233 28 C 6.077493 10.003440 13.546878 7.484965 8.757181 29 C 6.293999 9.440134 12.307837 6.097680 7.868139 30 C 6.766619 10.329666 13.491598 7.290768 8.821337 31 C 8.191203 11.720465 14.751663 8.516551 10.059392 32 H 2.768308 2.329923 6.077219 3.305788 4.106430 33 H 3.272553 3.896494 7.442484 2.595914 2.072904 34 H 3.416599 2.314489 6.347778 3.355846 2.059476 35 H 4.387106 4.941330 6.929477 2.535733 5.195846 36 H 4.784285 3.885968 5.443343 3.114814 5.176260 37 H 3.821655 4.587195 7.067396 3.851740 5.940212 38 H 5.206639 4.606651 6.390866 0.977350 2.436210 39 H 6.469804 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869985 3.462481 6.119774 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183107 6.698336 44 H 8.006796 6.393880 7.112853 4.610724 3.131517 45 H 4.433281 8.694700 12.675488 7.051006 7.968193 46 H 4.908832 7.464016 10.167074 4.009245 6.076290 47 H 6.775795 10.857087 14.537808 8.520387 9.655059 48 H 7.117699 9.921649 12.430358 6.258123 8.184060 6 7 8 9 10 6 N 0.000000 7 N 5.090233 0.000000 8 N 6.964232 2.254399 0.000000 9 N 7.613546 10.703638 12.696954 0.000000 10 C 3.234835 2.975870 4.497713 10.392811 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588740 2.428883 3.608839 10.445505 1.547208 13 C 4.674939 3.425752 4.407558 11.835113 1.535057 14 C 3.025087 5.385343 7.024930 10.102401 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317595 4.691575 12.934758 2.577534 17 C 5.502848 3.704994 4.720977 12.228994 2.548756 18 C 1.377523 5.990196 7.759633 6.865595 4.443917 19 C 6.854945 5.239806 5.241081 14.231327 3.867771 20 C 6.838026 4.733846 5.264701 13.582219 3.844791 21 C 6.060433 2.199029 1.324460 12.290277 3.602469 22 C 2.315154 6.471045 7.945850 7.773983 4.816204 23 C 7.398527 5.388164 5.486578 14.502761 4.332896 24 C 2.454675 6.708620 8.609470 5.395591 5.555433 25 C 6.400045 1.323738 1.353564 11.740721 4.126173 26 C 3.744737 7.874817 9.663819 4.833288 6.839282 27 C 2.832083 6.534016 8.614528 4.833662 5.624624 28 C 4.879701 8.737865 10.593552 3.511325 7.940688 29 C 4.217398 7.546291 9.641881 3.511309 6.917351 30 C 5.073885 8.595374 10.588083 2.592014 7.979788 31 C 6.468531 9.728608 11.726587 1.163399 9.297898 32 H 3.329166 4.967445 6.097715 10.940797 2.143590 33 H 2.971094 2.732558 4.162030 9.472628 2.161034 34 H 4.073254 3.303456 3.919512 11.130269 2.194551 35 H 2.800211 5.292551 7.171690 9.324203 2.831203 36 H 4.064201 5.514765 6.981143 11.070521 2.769908 37 H 3.253510 6.388646 7.984477 10.137271 3.502509 38 H 3.791048 1.918969 4.050318 9.732388 1.934193 39 H 5.277272 3.548286 4.951696 11.529043 2.710643 40 H 7.586064 6.077389 5.799651 15.069928 4.730404 41 H 7.579706 5.307380 5.847976 13.991609 4.714263 42 H 6.414323 3.228223 2.153102 12.899545 4.011330 43 H 3.359212 7.329324 8.687059 7.745221 5.835014 44 H 7.101381 2.103291 2.150387 11.898634 4.960478 45 H 4.108447 8.273236 9.903776 5.634089 7.126633 46 H 2.452414 5.808149 7.969669 5.652281 4.850138 47 H 5.845861 9.678895 11.457201 3.494545 8.916808 48 H 4.846291 7.696569 9.852589 3.494774 7.247777 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814344 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829748 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439587 22 C 3.914446 4.587004 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532327 24 C 4.942240 5.582794 7.052456 5.333105 3.584987 25 C 5.643744 3.478775 4.235293 6.573621 6.148193 26 C 6.172394 6.711945 8.344801 6.612012 4.731268 27 C 5.224577 5.847233 7.072578 5.375658 4.124305 28 C 7.364727 7.843501 9.450379 7.687264 5.979220 29 C 6.587302 7.114784 8.343144 6.648651 5.509907 30 C 7.548364 8.024821 9.455169 7.708296 6.310055 31 C 8.922858 9.347716 10.754839 9.014318 7.720507 32 H 1.094245 2.814697 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931636 6.400639 5.626443 43 H 4.948404 5.464098 7.199069 5.798118 3.498729 44 H 6.490804 4.461888 5.034047 7.289016 6.983629 45 H 6.359035 6.879066 8.609551 6.922020 4.861910 46 H 4.573181 5.258318 6.231647 4.612125 3.718025 47 H 8.303658 8.740477 10.432158 8.663681 6.875381 48 H 7.050528 7.552807 8.594990 6.975275 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299013 6.832944 4.530032 4.985246 22 C 6.664059 7.300776 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174915 25 C 4.906907 4.337296 7.253850 5.578286 5.069972 26 C 9.134338 9.162818 2.510949 10.499931 10.528427 27 C 8.129781 7.592933 2.482733 9.429859 8.963023 28 C 10.331748 10.158938 3.780363 11.689534 11.537148 29 C 9.451424 8.762188 3.762700 10.734369 10.121741 30 C 10.479806 9.985239 4.273612 11.801959 11.358466 31 C 11.825694 11.203400 5.702207 13.133292 12.566737 32 H 2.738178 3.859479 4.307831 3.970262 4.827056 33 H 4.139902 4.491908 3.634726 5.471532 5.748345 34 H 2.893780 4.122798 4.799492 4.169901 5.117262 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849932 37 H 4.530115 4.637499 4.293212 5.492592 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699276 4.790499 7.109228 4.386670 5.355545 43 H 7.582529 8.339969 2.220425 8.924874 9.593252 44 H 5.794320 4.888787 7.956046 6.362379 5.527999 45 H 9.254833 9.552128 2.745107 10.623693 10.892630 46 H 7.371376 6.637299 2.671093 8.625684 7.994830 47 H 11.260846 11.187178 4.655543 12.627792 12.564469 48 H 9.793129 8.846771 4.630079 11.020849 10.172426 21 22 23 24 25 21 C 0.000000 22 C 6.881906 0.000000 23 C 5.063879 8.855661 0.000000 24 C 7.827618 2.538461 9.809947 0.000000 25 C 2.090980 7.665363 5.625298 7.948193 0.000000 26 C 8.869136 3.026384 11.110373 1.403718 9.062873 27 C 7.996336 3.776908 9.773104 1.403218 7.763347 28 C 9.908412 4.409872 12.216130 2.425840 9.888827 29 C 9.132417 4.958867 11.008131 2.426748 8.707897 30 C 10.032665 5.218559 12.175432 2.803578 9.731572 31 C 11.259262 6.623474 13.446252 4.232192 10.808407 32 H 4.945083 4.212170 4.845078 5.688501 6.036411 33 H 3.200939 3.826937 6.131359 4.664273 3.871316 34 H 2.646437 4.615835 5.108659 6.064873 4.137499 35 H 6.403970 4.873248 5.722726 4.902776 6.523930 36 H 6.147267 5.781240 4.315747 6.398495 6.582058 37 H 7.005553 4.632300 5.935099 5.352403 7.591964 38 H 3.674878 5.668580 5.125127 5.630427 3.138569 39 H 4.680239 7.284716 3.372950 7.430686 4.273568 40 H 5.044404 8.517360 2.162736 9.989482 6.329239 41 H 5.767356 9.439579 2.145524 9.847001 5.532918 42 H 1.081130 6.952302 5.157143 8.219129 3.150568 43 H 7.618049 1.080610 9.826927 2.948440 8.470735 44 H 3.136696 8.482502 6.216928 8.509212 1.081487 45 H 9.018263 2.729622 11.352683 2.165551 9.438721 46 H 7.395818 4.042901 8.870589 2.147512 7.057154 47 H 10.758830 5.069039 13.205102 3.408739 10.799465 48 H 9.461194 5.900690 11.162482 3.409931 8.811406 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522890 8.394713 33 H 5.737281 4.985704 6.842647 6.223814 7.057529 34 H 7.087441 6.531980 8.309354 7.839584 8.647165 35 H 6.243204 4.689260 7.183881 5.876902 7.031759 36 H 7.694170 6.366668 8.754324 7.608187 8.721874 37 H 6.515636 5.540862 7.612560 6.793029 7.738457 38 H 6.950311 5.295618 7.808290 6.372803 7.561277 39 H 8.816591 7.037915 9.704904 8.114783 9.397447 40 H 11.155677 10.252743 12.394144 11.584674 12.596349 41 H 11.226105 9.504228 12.161905 10.585113 11.875158 42 H 9.192562 8.547974 10.311998 9.739895 10.566383 43 H 2.918970 4.322936 4.254899 5.323126 5.299481 44 H 9.622552 8.174545 10.336515 8.997609 10.053735 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375632 3.252962 0.000000 34 H 10.008979 2.605516 1.778923 0.000000 35 H 8.273441 3.059628 4.266718 4.747886 0.000000 36 H 10.001518 2.495852 4.718874 4.526875 1.776025 37 H 9.047408 2.476030 4.855839 4.878031 1.774296 38 H 8.729640 4.034592 2.598106 3.460080 3.490686 39 H 10.546901 4.319927 4.529529 4.581903 3.540351 40 H 13.954415 4.494531 6.149403 4.651211 6.434442 41 H 13.020484 5.807069 6.601174 6.116758 5.550740 42 H 11.839098 4.907537 3.584445 2.546366 6.838151 43 H 6.633717 5.144526 4.666048 5.396513 5.930008 44 H 11.033604 6.968098 4.765887 5.189772 7.119254 45 H 4.581221 6.840289 5.920910 7.093372 6.713314 46 H 4.596591 5.578244 4.518478 6.038752 3.823308 47 H 2.676191 8.953782 7.720534 9.141070 8.206123 48 H 2.676153 8.052312 6.726653 8.371794 6.088279 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174314 4.711905 2.413978 0.000000 40 H 4.929041 6.135530 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348149 4.682228 43 H 6.816210 5.593055 6.662762 8.345201 9.357188 44 H 7.267648 8.338406 3.663386 4.659115 7.148413 45 H 8.007982 6.736579 7.464768 9.317933 11.190506 46 H 5.532250 4.920568 4.403372 6.025983 9.500973 47 H 9.741791 8.530479 8.831867 10.759920 13.294365 48 H 7.851322 7.199961 6.471345 8.093528 11.928976 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484702 7.616173 0.000000 44 H 5.801611 4.167719 9.289879 0.000000 45 H 11.662313 9.219377 2.255155 10.080905 0.000000 46 H 8.488827 8.010633 4.795829 7.443629 4.298394 47 H 13.211272 11.115125 4.702439 11.253951 2.452105 48 H 10.531210 10.157184 6.345179 8.983216 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710111494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1558 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1640 764. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000000 -0.000001593 -0.000001033 2 9 -0.000000007 -0.000000388 -0.000000400 3 9 -0.000000360 0.000001982 -0.000000057 4 8 -0.000000061 0.000000824 0.000000283 5 7 0.000000460 -0.000000085 0.000001277 6 7 -0.000000031 -0.000000404 -0.000000628 7 7 0.000000309 0.000000479 0.000001813 8 7 0.000000607 0.000000148 0.000002432 9 7 0.000000125 -0.000000544 0.000000054 10 6 -0.000000007 0.000000332 0.000000061 11 6 -0.000000232 0.000000007 -0.000000805 12 6 0.000000211 -0.000000394 0.000000607 13 6 -0.000000103 0.000000746 0.000000025 14 6 -0.000000479 0.000000672 -0.000001327 15 6 -0.000000120 -0.000000556 -0.000000792 16 6 -0.000000162 0.000000364 -0.000000176 17 6 -0.000000279 0.000001565 0.000000145 18 6 -0.000000004 -0.000001039 -0.000000727 19 6 -0.000000232 0.000000784 -0.000000278 20 6 -0.000000333 0.000001975 0.000000201 21 6 0.000000522 -0.000000393 0.000001774 22 6 0.000000088 -0.000001725 -0.000000979 23 6 -0.000000306 0.000001585 -0.000000047 24 6 0.000000019 -0.000000959 -0.000000565 25 6 0.000000663 0.000000439 0.000002373 26 6 0.000000052 -0.000001593 -0.000000700 27 6 -0.000000031 -0.000000237 -0.000000226 28 6 0.000000144 -0.000001499 -0.000000466 29 6 -0.000000066 -0.000000109 -0.000000142 30 6 0.000000043 -0.000000746 -0.000000236 31 6 0.000000135 -0.000000616 -0.000000092 32 1 -0.000000230 -0.000000328 -0.000001010 33 1 0.000000302 -0.000000676 0.000000633 34 1 0.000000243 -0.000000841 0.000000370 35 1 -0.000000491 0.000001003 -0.000001089 36 1 -0.000000579 0.000001089 -0.000001337 37 1 -0.000000604 0.000000446 -0.000001904 38 1 0.000000071 0.000000889 0.000000862 39 1 -0.000000241 0.000001872 0.000000371 40 1 -0.000000193 0.000000469 -0.000000412 41 1 -0.000000392 0.000002613 0.000000337 42 1 0.000000550 -0.000000799 0.000001574 43 1 0.000000148 -0.000002336 -0.000001033 44 1 0.000000591 0.000000964 0.000002875 45 1 0.000000179 -0.000002173 -0.000000891 46 1 -0.000000091 0.000000285 -0.000000195 47 1 0.000000224 -0.000001980 -0.000000609 48 1 -0.000000054 0.000000483 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002875 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000019 Search for a local minimum. Step number 44 out of a maximum of 288 All quantities 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 44 DE= -2.68D-11 DEPred=-1.19D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 ITU= 0 1 0 0 Eigenvalues --- 0.00103 0.00213 0.00291 0.00337 0.00502 Eigenvalues --- 0.00626 0.00934 0.01260 0.01496 0.01537 Eigenvalues --- 0.01767 0.01818 0.01952 0.02034 0.02052 Eigenvalues --- 0.02117 0.02124 0.02159 0.02166 0.02169 Eigenvalues --- 0.02184 0.02189 0.02201 0.02212 0.02230 Eigenvalues --- 0.02237 0.02263 0.02270 0.02281 0.02459 Eigenvalues --- 0.02500 0.02755 0.02918 0.04135 0.04584 Eigenvalues --- 0.04857 0.04926 0.05363 0.05481 0.05573 Eigenvalues --- 0.05607 0.05757 0.06385 0.06744 0.07227 Eigenvalues --- 0.07569 0.08519 0.08629 0.09597 0.12462 Eigenvalues --- 0.15280 0.15411 0.15806 0.15992 0.15995 Eigenvalues --- 0.16002 0.16002 0.16003 0.16005 0.16006 Eigenvalues --- 0.16012 0.16020 0.16068 0.16622 0.17587 Eigenvalues --- 0.18210 0.19747 0.20638 0.22067 0.22347 Eigenvalues --- 0.22963 0.23180 0.23406 0.23518 0.23716 Eigenvalues --- 0.24000 0.24206 0.24628 0.24862 0.24960 Eigenvalues --- 0.25039 0.25069 0.25376 0.25452 0.25810 Eigenvalues --- 0.26164 0.27465 0.28504 0.29452 0.30477 Eigenvalues --- 0.31620 0.32389 0.33732 0.34452 0.34461 Eigenvalues --- 0.34628 0.34663 0.34859 0.34926 0.35385 Eigenvalues --- 0.35415 0.35431 0.35454 0.35499 0.35541 Eigenvalues --- 0.35585 0.35732 0.35816 0.35846 0.35881 Eigenvalues --- 0.36054 0.41252 0.41468 0.42027 0.42230 Eigenvalues --- 0.43152 0.44127 0.45113 0.45191 0.46231 Eigenvalues --- 0.46552 0.47053 0.47168 0.47430 0.47770 Eigenvalues --- 0.47942 0.48134 0.48760 0.49368 0.51741 Eigenvalues --- 0.53576 0.54584 0.55171 0.56989 0.58438 Eigenvalues --- 0.61344 0.63516 1.25600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-6.26868660D-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: 0.69786 0.30214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 -0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 0.00000 -0.00000 2.55395 R8 2.73958 0.00000 -0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 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-0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 -0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 -0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.366833D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595296 2.560098 2 9 0 -3.572668 -1.272262 1.666711 3 9 0 -6.950204 -1.307322 -1.571078 4 8 0 -0.926174 0.488294 -1.189487 5 7 0 -2.337249 2.045231 0.855971 6 7 0 1.552298 -0.731093 0.280554 7 7 0 -2.056188 2.825218 -0.211339 8 7 0 -3.813793 3.660736 0.926665 9 7 0 8.536340 1.812199 -1.368965 10 6 0 -1.598769 -0.113588 -0.111399 11 6 0 -0.842049 -1.436829 0.230531 12 6 0 -1.565815 0.843142 1.104100 13 6 0 -3.049142 -0.441383 -0.492668 14 6 0 -0.675951 -2.318592 -1.010143 15 6 0 0.497082 -1.198518 0.876668 16 6 0 -3.964459 -0.998948 0.401758 17 6 0 -3.519975 -0.193045 -1.784363 18 6 0 2.634597 -0.650792 1.128935 19 6 0 -5.275867 -1.299034 0.071119 20 6 0 -4.827796 -0.476988 -2.166574 21 6 0 -3.386781 2.555507 1.518548 22 6 0 2.388949 -1.078344 2.411134 23 6 0 -5.685238 -1.026161 -1.225830 24 6 0 3.909277 -0.131163 0.612459 25 6 0 -2.971906 3.777371 -0.126786 26 6 0 5.071606 -0.109669 1.399195 27 6 0 3.974878 0.359406 -0.700576 28 6 0 6.261747 0.388724 0.895842 29 6 0 5.160117 0.859868 -1.215755 30 6 0 6.313202 0.878169 -0.418291 31 6 0 7.538598 1.392807 -0.942212 32 1 0 -1.464040 -1.965963 0.958897 33 1 0 -0.528807 1.131599 1.293863 34 1 0 -1.974408 0.369033 1.996213 35 1 0 -0.042106 -1.822158 -1.746421 36 1 0 -1.646866 -2.529389 -1.465644 37 1 0 -0.212385 -3.269214 -0.733918 38 1 0 -1.187108 1.430090 -1.201673 39 1 0 -2.826932 0.228617 -2.503489 40 1 0 -5.949624 -1.729873 0.802055 41 1 0 -5.179902 -0.279692 -3.172800 42 1 0 -3.793327 2.101905 2.411749 43 1 0 3.058310 -1.114277 3.258709 44 1 0 -3.024276 4.579918 -0.849829 45 1 0 5.054328 -0.489639 2.415225 46 1 0 3.078619 0.343150 -1.310258 47 1 0 7.153829 0.399550 1.512863 48 1 0 5.198818 1.237945 -2.231880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610425 4.273331 6.297522 0.000000 5 N 5.076675 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129018 4.813279 7 N 5.930676 4.755642 6.548143 2.773972 1.351490 8 N 7.158654 4.994024 6.384151 4.783390 2.189757 9 N 9.352238 12.859134 15.798902 9.556365 11.101332 10 C 3.861742 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089656 6.369626 2.393664 3.840773 12 C 3.673146 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916996 14 C 3.916891 4.080604 6.379935 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023241 4.307640 16 C 5.231484 1.352148 3.591915 3.738332 3.481544 17 C 6.260152 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261436 9.979455 4.399056 5.662358 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406452 4.111189 2.355565 4.136317 4.658346 21 C 5.961502 3.835143 6.096329 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138956 5.874708 23 C 7.499629 3.590308 1.341039 4.994356 4.997637 24 C 3.978994 7.641536 11.139099 5.197339 6.619295 25 C 7.073809 5.392248 6.615658 4.016513 2.090195 26 C 4.702538 8.726205 12.441094 6.559893 7.734973 27 C 4.976473 8.076624 11.085720 4.927064 6.716233 28 C 6.077493 10.003441 13.546879 7.484966 8.757187 29 C 6.293999 9.440134 12.307837 6.097680 7.868140 30 C 6.766618 10.329667 13.491598 7.290769 8.821341 31 C 8.191202 11.720465 14.751663 8.516552 10.059397 32 H 2.768308 2.329922 6.077219 3.305788 4.106429 33 H 3.272549 3.896493 7.442484 2.595914 2.072904 34 H 3.416598 2.314488 6.347777 3.355846 2.059476 35 H 4.387107 4.941329 6.929475 2.535734 5.195847 36 H 4.784285 3.885966 5.443341 3.114815 5.176260 37 H 3.821656 4.587193 7.067394 3.851741 5.940212 38 H 5.206638 4.606651 6.390866 0.977350 2.436211 39 H 6.469804 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869984 3.462481 6.119772 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183106 6.698335 44 H 8.006793 6.393881 7.112855 4.610725 3.131517 45 H 4.433281 8.694702 12.675489 7.051008 7.968202 46 H 4.908832 7.464015 10.167073 4.009242 6.076286 47 H 6.775795 10.857089 14.537808 8.520389 9.655068 48 H 7.117699 9.921649 12.430357 6.258121 8.184059 6 7 8 9 10 6 N 0.000000 7 N 5.090234 0.000000 8 N 6.964234 2.254399 0.000000 9 N 7.613547 10.703643 12.696960 0.000000 10 C 3.234836 2.975870 4.497713 10.392813 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588743 2.428883 3.608840 10.445509 1.547208 13 C 4.674940 3.425753 4.407558 11.835114 1.535057 14 C 3.025087 5.385344 7.024930 10.102401 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317596 4.691575 12.934759 2.577534 17 C 5.502848 3.704996 4.720977 12.228994 2.548756 18 C 1.377523 5.990197 7.759634 6.865595 4.443918 19 C 6.854945 5.239807 5.241082 14.231328 3.867771 20 C 6.838026 4.733848 5.264701 13.582219 3.844791 21 C 6.060435 2.199029 1.324460 12.290283 3.602469 22 C 2.315154 6.471043 7.945850 7.773983 4.816203 23 C 7.398527 5.388165 5.486578 14.502761 4.332895 24 C 2.454675 6.708622 8.609473 5.395591 5.555434 25 C 6.400047 1.323738 1.353564 11.740726 4.126173 26 C 3.744736 7.874822 9.663826 4.833288 6.839284 27 C 2.832084 6.534015 8.614528 4.833662 5.624624 28 C 4.879700 8.737872 10.593560 3.511325 7.940690 29 C 4.217399 7.546291 9.641882 3.511309 6.917351 30 C 5.073885 8.595378 10.588088 2.592014 7.979789 31 C 6.468531 9.728613 11.726593 1.163399 9.297900 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971097 2.732558 4.162030 9.472633 2.161034 34 H 4.073257 3.303456 3.919512 11.130274 2.194551 35 H 2.800210 5.292553 7.171690 9.324203 2.831203 36 H 4.064201 5.514766 6.981143 11.070520 2.769908 37 H 3.253509 6.388647 7.984477 10.137270 3.502509 38 H 3.791049 1.918970 4.050318 9.732391 1.934193 39 H 5.277272 3.548287 4.951696 11.529043 2.710643 40 H 7.586064 6.077390 5.799652 15.069929 4.730404 41 H 7.579705 5.307382 5.847976 13.991609 4.714263 42 H 6.414326 3.228223 2.153102 12.899551 4.011330 43 H 3.359212 7.329321 8.687058 7.745221 5.835014 44 H 7.101383 2.103291 2.150387 11.898639 4.960478 45 H 4.108446 8.273244 9.903787 5.634089 7.126636 46 H 2.452414 5.808144 7.969664 5.652281 4.850137 47 H 5.845861 9.678903 11.457212 3.494545 8.916811 48 H 4.846291 7.696566 9.852587 3.494774 7.247776 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814343 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834031 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439587 22 C 3.914446 4.587003 6.197630 4.757832 2.438891 23 C 5.074063 5.088469 2.797945 5.177824 6.532326 24 C 4.942240 5.582796 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235294 6.573622 6.148192 26 C 6.172393 6.711951 8.344802 6.612009 4.731268 27 C 5.224577 5.847233 7.072578 5.375660 4.124305 28 C 7.364727 7.843506 9.450381 7.687262 5.979220 29 C 6.587302 7.114785 8.343143 6.648652 5.509907 30 C 7.548364 8.024824 9.455169 7.708296 6.310055 31 C 8.922859 9.347720 10.754840 9.014317 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189390 3.538461 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409257 2.733546 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147799 5.092094 3.427727 5.607342 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626444 43 H 4.948404 5.464097 7.199068 5.798118 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359034 6.879073 8.609553 6.922017 4.861909 46 H 4.573182 5.258316 6.231645 4.612129 3.718026 47 H 8.303658 8.740484 10.432160 8.663678 6.875380 48 H 7.050528 7.552806 8.594989 6.975278 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832946 4.530032 4.985245 22 C 6.664059 7.300776 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274905 9.174915 25 C 4.906908 4.337297 7.253851 5.578288 5.069973 26 C 9.134339 9.162819 2.510949 10.499932 10.528427 27 C 8.129781 7.592932 2.482733 9.429858 8.963023 28 C 10.331749 10.158939 3.780363 11.689535 11.537149 29 C 9.451424 8.762188 3.762700 10.734368 10.121741 30 C 10.479807 9.985240 4.273612 11.801960 11.358466 31 C 11.825695 11.203400 5.702207 13.133292 12.566737 32 H 2.738178 3.859480 4.307831 3.970261 4.827056 33 H 4.139901 4.491909 3.634728 5.471532 5.748345 34 H 2.893779 4.122798 4.799495 4.169900 5.117261 35 H 4.547219 3.840706 4.099330 5.565013 4.988872 36 H 3.346741 3.011415 5.347139 4.128567 3.849931 37 H 4.530113 4.637499 4.293211 5.492590 5.581312 38 H 4.023046 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699275 4.790498 7.109231 4.386668 5.355543 43 H 7.582529 8.339968 2.220425 8.924874 9.593252 44 H 5.794321 4.888788 7.956047 6.362381 5.528001 45 H 9.254834 9.552130 2.745106 10.623695 10.892631 46 H 7.371375 6.637298 2.671093 8.625683 7.994829 47 H 11.260847 11.187179 4.655543 12.627794 12.564470 48 H 9.793129 8.846770 4.630079 11.020848 10.172425 21 22 23 24 25 21 C 0.000000 22 C 6.881906 0.000000 23 C 5.063879 8.855661 0.000000 24 C 7.827621 2.538461 9.809947 0.000000 25 C 2.090980 7.665362 5.625299 7.948195 0.000000 26 C 8.869144 3.026384 11.110374 1.403718 9.062879 27 C 7.996336 3.776908 9.773103 1.403218 7.763346 28 C 9.908421 4.409871 12.216131 2.425840 9.888835 29 C 9.132418 4.958867 11.008130 2.426748 8.707897 30 C 10.032670 5.218558 12.175432 2.803578 9.731576 31 C 11.259268 6.623474 13.446252 4.232192 10.808412 32 H 4.945082 4.212170 4.845078 5.688501 6.036411 33 H 3.200939 3.826936 6.131359 4.664276 3.871316 34 H 2.646437 4.615836 5.108658 6.064877 4.137499 35 H 6.403970 4.873248 5.722724 4.902776 6.523931 36 H 6.147266 5.781240 4.315745 6.398494 6.582059 37 H 7.005553 4.632300 5.935098 5.352402 7.591965 38 H 3.674878 5.668580 5.125128 5.630428 3.138569 39 H 4.680239 7.284715 3.372950 7.430686 4.273569 40 H 5.044404 8.517360 2.162736 9.989482 6.329240 41 H 5.767355 9.439579 2.145524 9.847000 5.532919 42 H 1.081130 6.952303 5.157141 8.219133 3.150568 43 H 7.618049 1.080610 9.826927 2.948440 8.470733 44 H 3.136696 8.482500 6.216930 8.509214 1.081487 45 H 9.018274 2.729622 11.352683 2.165551 9.438731 46 H 7.395814 4.042901 8.870588 2.147512 7.057148 47 H 10.758840 5.069039 13.205103 3.408739 10.799474 48 H 9.461193 5.900689 11.162481 3.409931 8.811404 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143535 8.076899 7.522890 8.394713 33 H 5.737287 4.985705 6.842654 6.223815 7.057534 34 H 7.087447 6.531981 8.309360 7.839586 8.647169 35 H 6.243202 4.689262 7.183879 5.876903 7.031758 36 H 7.694167 6.366669 8.754322 7.608188 8.721873 37 H 6.515632 5.540864 7.612557 6.793031 7.738455 38 H 6.950314 5.295617 7.808293 6.372802 7.561279 39 H 8.816591 7.037914 9.704905 8.114782 9.397447 40 H 11.155677 10.252743 12.394145 11.584673 12.596349 41 H 11.226106 9.504227 12.161905 10.585112 11.875158 42 H 9.192571 8.547975 10.312006 9.739897 10.566389 43 H 2.918971 4.322936 4.254899 5.323126 5.299480 44 H 9.622558 8.174543 10.336522 8.997608 10.053738 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375637 3.252961 0.000000 34 H 10.008983 2.605514 1.778923 0.000000 35 H 8.273440 3.059628 4.266719 4.747886 0.000000 36 H 10.001517 2.495852 4.718874 4.526874 1.776025 37 H 9.047407 2.476030 4.855840 4.878031 1.774296 38 H 8.729642 4.034592 2.598107 3.460081 3.490687 39 H 10.546902 4.319928 4.529530 4.581903 3.540352 40 H 13.954416 4.494531 6.149403 4.651210 6.434440 41 H 13.020484 5.807070 6.601174 6.116757 5.550739 42 H 11.839105 4.907535 3.584446 2.546366 6.838151 43 H 6.633716 5.144526 4.666046 5.396514 5.930008 44 H 11.033609 6.968098 4.765887 5.189772 7.119255 45 H 4.581221 6.840288 5.920918 7.093379 6.713311 46 H 4.596591 5.578245 4.518476 6.038750 3.823312 47 H 2.676191 8.953781 7.720542 9.141077 8.206120 48 H 2.676153 8.052313 6.726653 8.371795 6.088282 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174315 4.711906 2.413977 0.000000 40 H 4.929038 6.135527 6.056555 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410176 7.181036 4.505611 5.348148 4.682227 43 H 6.816211 5.593056 6.662761 8.345200 9.357188 44 H 7.267650 8.338407 3.663386 4.659115 7.148415 45 H 8.007979 6.736572 7.464773 9.317934 11.190507 46 H 5.532253 4.920574 4.403368 6.025981 9.500971 47 H 9.741788 8.530474 8.831871 10.759921 13.294367 48 H 7.851325 7.199964 6.471343 8.093527 11.928975 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484701 7.616173 0.000000 44 H 5.801613 4.167719 9.289876 0.000000 45 H 11.662313 9.219388 2.255156 10.080914 0.000000 46 H 8.488825 8.010630 4.795828 7.443623 4.298394 47 H 13.211273 11.115136 4.702439 11.253960 2.452105 48 H 10.531209 10.157184 6.345178 8.983213 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709708965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2025 888. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2025 888. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000004 -0.000001610 -0.000000988 2 9 -0.000000040 -0.000000403 -0.000000380 3 9 -0.000000324 0.000001993 -0.000000044 4 8 -0.000000080 0.000000819 0.000000309 5 7 0.000000521 -0.000000072 0.000001108 6 7 0.000000050 -0.000000344 -0.000000586 7 7 0.000000281 0.000000515 0.000001807 8 7 0.000000551 0.000000181 0.000002421 9 7 0.000000084 -0.000000551 0.000000069 10 6 0.000000008 0.000000355 0.000000060 11 6 -0.000000226 -0.000000014 -0.000000837 12 6 0.000000212 -0.000000372 0.000000605 13 6 -0.000000055 0.000000780 0.000000019 14 6 -0.000000478 0.000000678 -0.000001314 15 6 -0.000000116 -0.000000591 -0.000000812 16 6 -0.000000229 0.000000332 -0.000000123 17 6 -0.000000329 0.000001578 0.000000069 18 6 0.000000015 -0.000001041 -0.000000756 19 6 -0.000000250 0.000000793 -0.000000309 20 6 -0.000000355 0.000001959 0.000000233 21 6 0.000000504 -0.000000379 0.000001892 22 6 0.000000108 -0.000001718 -0.000001043 23 6 -0.000000300 0.000001588 -0.000000057 24 6 0.000000005 -0.000000957 -0.000000571 25 6 0.000000763 0.000000330 0.000002357 26 6 -0.000000074 -0.000001605 -0.000000719 27 6 -0.000000055 -0.000000291 -0.000000131 28 6 0.000000129 -0.000001565 -0.000000252 29 6 -0.000000264 -0.000000141 -0.000000256 30 6 -0.000000042 -0.000000775 -0.000000227 31 6 0.000000450 -0.000000491 -0.000000215 32 1 -0.000000241 -0.000000327 -0.000001016 33 1 0.000000295 -0.000000657 0.000000633 34 1 0.000000248 -0.000000853 0.000000372 35 1 -0.000000479 0.000001013 -0.000001104 36 1 -0.000000580 0.000001094 -0.000001329 37 1 -0.000000603 0.000000453 -0.000001900 38 1 0.000000070 0.000000858 0.000000914 39 1 -0.000000230 0.000001866 0.000000371 40 1 -0.000000187 0.000000473 -0.000000412 41 1 -0.000000385 0.000002613 0.000000345 42 1 0.000000537 -0.000000807 0.000001598 43 1 0.000000135 -0.000002339 -0.000001038 44 1 0.000000580 0.000000965 0.000002879 45 1 0.000000192 -0.000002138 -0.000000899 46 1 -0.000000058 0.000000270 -0.000000200 47 1 0.000000265 -0.000001946 -0.000000597 48 1 -0.000000020 0.000000480 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002879 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000369 RMS 0.000000047 Search for a local minimum. Step number 45 out of a maximum of 288 All quantities 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 45 DE= -1.59D-11 DEPred=-1.37D-12 R= 1.16D+01 Trust test= 1.16D+01 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 ITU= 1 0 1 0 0 Eigenvalues --- 0.00105 0.00218 0.00283 0.00335 0.00505 Eigenvalues --- 0.00630 0.00939 0.01268 0.01496 0.01535 Eigenvalues --- 0.01767 0.01824 0.01955 0.02035 0.02052 Eigenvalues --- 0.02117 0.02124 0.02159 0.02166 0.02170 Eigenvalues --- 0.02184 0.02189 0.02201 0.02212 0.02230 Eigenvalues --- 0.02237 0.02263 0.02270 0.02280 0.02460 Eigenvalues --- 0.02500 0.02761 0.02919 0.04146 0.04577 Eigenvalues --- 0.04848 0.04926 0.05348 0.05471 0.05566 Eigenvalues --- 0.05603 0.05759 0.06374 0.06763 0.07227 Eigenvalues --- 0.07571 0.08529 0.08624 0.09601 0.12439 Eigenvalues --- 0.15267 0.15366 0.15801 0.15992 0.15995 Eigenvalues --- 0.16002 0.16003 0.16004 0.16006 0.16007 Eigenvalues --- 0.16012 0.16020 0.16065 0.16598 0.17586 Eigenvalues --- 0.18206 0.19731 0.20717 0.22065 0.22337 Eigenvalues --- 0.22963 0.23175 0.23408 0.23520 0.23707 Eigenvalues --- 0.24001 0.24188 0.24621 0.24856 0.24954 Eigenvalues --- 0.25039 0.25063 0.25359 0.25442 0.25809 Eigenvalues --- 0.26085 0.27453 0.28513 0.29429 0.30502 Eigenvalues --- 0.31664 0.32394 0.33731 0.34452 0.34462 Eigenvalues --- 0.34630 0.34661 0.34846 0.34921 0.35389 Eigenvalues --- 0.35415 0.35433 0.35457 0.35499 0.35542 Eigenvalues --- 0.35585 0.35728 0.35816 0.35852 0.35894 Eigenvalues --- 0.36053 0.41253 0.41468 0.42067 0.42231 Eigenvalues --- 0.43172 0.44156 0.45116 0.45191 0.46245 Eigenvalues --- 0.46549 0.47060 0.47161 0.47437 0.47779 Eigenvalues --- 0.47945 0.48134 0.48762 0.49363 0.51728 Eigenvalues --- 0.53592 0.54574 0.55183 0.56985 0.58436 Eigenvalues --- 0.61350 0.63534 1.25600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.87694234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04767532D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09793 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 -0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 -0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 -0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98159 -0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 -0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00000 0.00000 3.12069 D3 -0.00413 -0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 -0.00000 0.00000 0.00001 0.00001 3.13417 D5 -2.80321 0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 -0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 -0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 0.00000 0.00000 0.00001 0.00001 -0.98616 D11 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-0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-9.249750D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595323 2.560084 2 9 0 -3.572667 -1.272263 1.666709 3 9 0 -6.950211 -1.307306 -1.571071 4 8 0 -0.926176 0.488294 -1.189492 5 7 0 -2.337240 2.045226 0.855976 6 7 0 1.552297 -0.731098 0.280548 7 7 0 -2.056188 2.825213 -0.211337 8 7 0 -3.813773 3.660740 0.926690 9 7 0 8.536335 1.812213 -1.368956 10 6 0 -1.598768 -0.113591 -0.111403 11 6 0 -0.842050 -1.436835 0.230519 12 6 0 -1.565808 0.843135 1.104098 13 6 0 -3.049144 -0.441381 -0.492669 14 6 0 -0.675953 -2.318591 -1.010161 15 6 0 0.497081 -1.198530 0.876657 16 6 0 -3.964459 -0.998945 0.401758 17 6 0 -3.519979 -0.193040 -1.784363 18 6 0 2.634595 -0.650801 1.128930 19 6 0 -5.275870 -1.299026 0.071122 20 6 0 -4.827801 -0.476978 -2.166570 21 6 0 -3.386760 2.555509 1.518568 22 6 0 2.388947 -1.078365 2.411125 23 6 0 -5.685243 -1.026150 -1.225825 24 6 0 3.909274 -0.131164 0.612458 25 6 0 -2.971899 3.777371 -0.126772 26 6 0 5.071586 -0.109611 1.399217 27 6 0 3.974891 0.359351 -0.700595 28 6 0 6.261727 0.388786 0.895866 29 6 0 5.160128 0.859816 -1.215772 30 6 0 6.313197 0.878175 -0.418287 31 6 0 7.538593 1.392818 -0.942206 32 1 0 -1.464041 -1.965972 0.958882 33 1 0 -0.528799 1.131589 1.293858 34 1 0 -1.974399 0.369024 1.996211 35 1 0 -0.042106 -1.822154 -1.746435 36 1 0 -1.646868 -2.529383 -1.465664 37 1 0 -0.212390 -3.269216 -0.733941 38 1 0 -1.187110 1.430089 -1.201675 39 1 0 -2.826937 0.228621 -2.503490 40 1 0 -5.949626 -1.729864 0.802059 41 1 0 -5.179909 -0.279679 -3.172795 42 1 0 -3.793298 2.101908 2.411773 43 1 0 3.058309 -1.114310 3.258699 44 1 0 -3.024274 4.579918 -0.849814 45 1 0 5.054296 -0.489534 2.415264 46 1 0 3.078643 0.343050 -1.310295 47 1 0 7.153796 0.399659 1.512906 48 1 0 5.198841 1.237851 -2.231913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439091 0.000000 3 F 8.755112 4.678916 0.000000 4 O 4.610429 4.273331 6.297521 0.000000 5 N 5.076679 3.631708 6.197542 2.932419 0.000000 6 N 2.562273 5.336624 8.720846 3.129019 4.813272 7 N 5.930683 4.755636 6.548133 2.773969 1.351490 8 N 7.158655 4.994025 6.384163 4.783394 2.189757 9 N 9.352239 12.859129 15.798904 9.556364 11.101318 10 C 3.861744 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089660 6.369626 2.393664 3.840773 12 C 3.673149 2.969667 6.385352 2.407404 1.449723 13 C 5.018740 2.372205 4.138974 2.420092 2.916996 14 C 3.916890 4.080611 6.379940 2.823716 5.028443 15 C 1.749970 4.146380 7.839985 3.023244 4.307639 16 C 5.231482 1.352149 3.591915 3.738331 3.481542 17 C 6.260152 3.616268 3.612973 2.746980 3.657881 18 C 2.537917 6.261432 9.979455 4.399058 5.662350 19 C 6.538937 2.333992 2.345268 4.868624 4.520571 20 C 7.406451 4.111189 2.355565 4.136316 4.658347 21 C 5.961501 3.835146 6.096342 4.202552 1.341979 22 C 1.712089 6.011039 10.155303 5.138959 5.874704 23 C 7.499627 3.590308 1.341039 4.994355 4.997637 24 C 3.978994 7.641531 11.139099 5.197339 6.619284 25 C 7.073814 5.392244 6.615655 4.016514 2.090194 26 C 4.702538 8.726192 12.441089 6.559882 7.734930 27 C 4.976474 8.076628 11.085726 4.927078 6.716255 28 C 6.077493 10.003429 13.546874 7.484956 8.757147 29 C 6.294000 9.440137 12.307842 6.097690 7.868156 30 C 6.766619 10.329662 13.491599 7.290768 8.821328 31 C 8.191204 11.720461 14.751664 8.516551 10.059383 32 H 2.768308 2.329926 6.077217 3.305788 4.106431 33 H 3.272556 3.896493 7.442484 2.595913 2.072904 34 H 3.416598 2.314488 6.347778 3.355846 2.059476 35 H 4.387105 4.941335 6.929483 2.535731 5.195845 36 H 4.784285 3.885976 5.443347 3.114810 5.176260 37 H 3.821654 4.587200 7.067398 3.851739 5.940212 38 H 5.206644 4.606649 6.390862 0.977350 2.436210 39 H 6.469804 4.494366 4.497762 2.325277 3.850437 40 H 6.940886 2.570399 2.609880 5.841365 5.225279 41 H 8.361931 5.195118 2.599135 4.755788 5.451325 42 H 5.869979 3.462489 6.119795 4.877833 2.131624 43 H 2.446470 6.821233 11.114603 6.183111 6.698335 44 H 8.006800 6.393876 7.112847 4.610725 3.131517 45 H 4.433281 8.694681 12.675480 7.050990 7.968136 46 H 4.908833 7.464028 10.167084 4.009273 6.076341 47 H 6.775795 10.857071 14.537801 8.520373 9.655010 48 H 7.117699 9.921657 12.430366 6.258140 8.184096 6 7 8 9 10 6 N 0.000000 7 N 5.090232 0.000000 8 N 6.964226 2.254399 0.000000 9 N 7.613546 10.703635 12.696937 0.000000 10 C 3.234834 2.975867 4.497717 10.392809 0.000000 11 C 2.496691 4.453585 5.941470 10.053295 1.562213 12 C 3.588735 2.428883 3.608840 10.445497 1.547208 13 C 4.674939 3.425747 4.407566 11.835112 1.535057 14 C 3.025089 5.385340 7.024935 10.102403 2.553699 15 C 1.298968 4.888090 6.496035 8.873385 2.558504 16 C 5.524585 4.317588 4.691581 12.934756 2.577534 17 C 5.502849 3.704989 4.720990 12.228995 2.548756 18 C 1.377523 5.990195 7.759623 6.865596 4.443916 19 C 6.854945 5.239798 5.241089 14.231326 3.867771 20 C 6.838028 4.733840 5.264715 13.582221 3.844791 21 C 6.060426 2.199029 1.324461 12.290260 3.602473 22 C 2.315153 6.471047 7.945842 7.773985 4.816203 23 C 7.398527 5.388156 5.486590 14.502761 4.332895 24 C 2.454674 6.708617 8.609457 5.395592 5.555431 25 C 6.400043 1.323738 1.353564 11.740712 4.126173 26 C 3.744738 7.874785 9.663769 4.833289 6.839270 27 C 2.832081 6.534046 8.614552 4.833662 5.624632 28 C 4.879701 8.737836 10.593504 3.511326 7.940677 29 C 4.217396 7.546317 9.641900 3.511310 6.917357 30 C 5.073884 8.595371 10.588067 2.592015 7.979785 31 C 6.468531 9.728605 11.726571 1.163399 9.297896 32 H 3.329167 4.967444 6.097718 10.940798 2.143591 33 H 2.971087 2.732561 4.162028 9.472617 2.161034 34 H 4.073248 3.303456 3.919511 11.130260 2.194551 35 H 2.800212 5.292549 7.171694 9.324204 2.831203 36 H 4.064203 5.514760 6.981150 11.070521 2.769908 37 H 3.253514 6.388644 7.984482 10.137276 3.502509 38 H 3.791051 1.918968 4.050321 9.732389 1.934193 39 H 5.277273 3.548282 4.951709 11.529045 2.710643 40 H 7.586063 6.077380 5.799657 15.069927 4.730404 41 H 7.579707 5.307374 5.847992 13.991612 4.714263 42 H 6.414314 3.228223 2.153102 12.899523 4.011336 43 H 3.359212 7.329329 8.687052 7.745224 5.835014 44 H 7.101380 2.103291 2.150387 11.898629 4.960478 45 H 4.108450 8.273183 9.903700 5.634089 7.126615 46 H 2.452409 5.808213 7.969729 5.652281 4.850158 47 H 5.845863 9.678850 11.457132 3.494546 8.916793 48 H 4.846288 7.696616 9.852633 3.494775 7.247789 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069813 0.000000 15 C 1.505840 2.911294 3.876085 2.488097 0.000000 16 C 3.157612 3.104846 1.395952 3.814349 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458234 5.914248 4.279832 2.220949 19 C 4.438824 4.406864 2.451882 4.834038 5.829747 20 C 4.749061 4.804224 2.442711 4.686861 6.175455 21 C 4.906469 2.533748 3.624970 6.123708 5.439585 22 C 3.914446 4.587000 6.197628 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177828 6.532326 24 C 4.942240 5.582785 7.052455 5.333108 3.584987 25 C 5.643745 3.478775 4.235294 6.573621 6.148194 26 C 6.172396 6.711916 8.344792 6.612027 4.731269 27 C 5.224574 5.847247 7.072585 5.375644 4.124303 28 C 7.364728 7.843474 9.450371 7.687277 5.979221 29 C 6.587299 7.114794 8.343149 6.648639 5.509906 30 C 7.548363 8.024812 9.455167 7.708298 6.310055 31 C 8.922858 9.347707 10.754838 9.014319 7.720508 32 H 1.094245 2.814698 2.635133 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133503 35 H 2.167193 4.189388 3.538465 1.091014 2.749589 36 H 2.172195 4.240769 2.696822 1.092974 3.442986 37 H 2.164319 4.703356 4.012734 1.093103 2.717557 38 H 3.223275 2.409256 2.733543 3.788214 3.750414 39 H 3.766739 3.870757 2.131121 3.653088 4.950883 40 H 5.147801 5.092093 3.427727 5.607349 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098082 2.873367 3.931650 6.400647 5.626440 43 H 4.948403 5.464096 7.199067 5.798118 3.498729 44 H 6.490804 4.461888 5.034046 7.289016 6.983631 45 H 6.359039 6.879021 8.609537 6.922047 4.861912 46 H 4.573175 5.258355 6.231662 4.612094 3.718022 47 H 8.303661 8.740440 10.432146 8.663702 6.875382 48 H 7.050523 7.552830 8.595001 6.975254 6.140497 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648121 6.824632 0.000000 19 C 1.385340 2.783735 8.007160 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770298 4.299026 6.832932 4.530042 4.985260 22 C 6.664056 7.300776 1.373746 8.017090 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806560 1.470228 9.274903 9.174916 25 C 4.906905 4.337299 7.253845 5.578284 5.069973 26 C 9.134329 9.162812 2.510949 10.499923 10.528422 27 C 8.129787 7.592941 2.482732 9.429864 8.963030 28 C 10.331739 10.158933 3.780363 11.689527 11.537144 29 C 9.451429 8.762195 3.762700 10.734373 10.121748 30 C 10.479804 9.985240 4.273612 11.801958 11.358468 31 C 11.825692 11.203401 5.702208 13.133291 12.566739 32 H 2.738178 3.859477 4.307832 3.970261 4.827053 33 H 4.139901 4.491909 3.634718 5.471532 5.748346 34 H 2.893779 4.122799 4.799484 4.169900 5.117262 35 H 4.547226 3.840709 4.099332 5.565021 4.988877 36 H 3.346750 3.011413 5.347141 4.128576 3.849932 37 H 4.530118 4.637498 4.293217 5.492595 5.581312 38 H 4.023043 2.901094 4.936320 5.077995 4.221677 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657949 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699290 4.790517 7.109213 4.386688 5.355566 43 H 7.582526 8.339969 2.220426 8.924870 9.593251 44 H 5.794316 4.888787 7.956045 6.362373 5.527997 45 H 9.254818 9.552118 2.745107 10.623681 10.892622 46 H 7.371389 6.637315 2.671092 8.625695 7.994843 47 H 11.260833 11.187169 4.655543 12.627782 12.564463 48 H 9.793138 8.846783 4.630078 11.020857 10.172437 21 22 23 24 25 21 C 0.000000 22 C 6.881896 0.000000 23 C 5.063892 8.855659 0.000000 24 C 7.827603 2.538461 9.809947 0.000000 25 C 2.090980 7.665361 5.625297 7.948186 0.000000 26 C 8.869088 3.026383 11.110368 1.403718 9.062832 27 C 7.996355 3.776910 9.773109 1.403218 7.763377 28 C 9.908367 4.409871 12.216125 2.425841 9.888789 29 C 9.132431 4.958869 11.008136 2.426748 8.707923 30 C 10.032648 5.218559 12.175432 2.803578 9.731564 31 C 11.259245 6.623475 13.446252 4.232193 10.808399 32 H 4.945087 4.212170 4.845076 5.688501 6.036412 33 H 3.200935 3.826934 6.131359 4.664262 3.871316 34 H 2.646436 4.615829 5.108659 6.064864 4.137498 35 H 6.403974 4.873248 5.722731 4.902778 6.523931 36 H 6.147275 5.781241 4.315751 6.398497 6.582058 37 H 7.005558 4.632302 5.935101 5.352408 7.591965 38 H 3.674881 5.668585 5.125124 5.630429 3.138570 39 H 4.680252 7.284716 3.372950 7.430687 4.273573 40 H 5.044412 8.517356 2.162736 9.989480 6.329235 41 H 5.767370 9.439579 2.145524 9.847002 5.532921 42 H 1.081130 6.952286 5.157163 8.219109 3.150568 43 H 7.618040 1.080610 9.826924 2.948441 8.470736 44 H 3.136696 8.482502 6.216924 8.509208 1.081487 45 H 9.018191 2.729619 11.352673 2.165551 9.438656 46 H 7.395869 4.042903 8.870600 2.147511 7.057220 47 H 10.758766 5.069038 13.205095 3.408739 10.799407 48 H 9.461230 5.900692 11.162491 3.409931 8.811457 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412601 2.411754 1.403264 1.402101 0.000000 31 C 3.718290 3.718388 2.452953 2.452759 1.428616 32 H 6.808406 6.143531 8.076902 7.522887 8.394713 33 H 5.737246 4.985721 6.842616 6.223825 7.057519 34 H 7.087411 6.531991 8.309327 7.839592 8.647155 35 H 6.243219 4.689244 7.183893 5.876888 7.031759 36 H 7.694184 6.366654 8.754336 7.608175 8.721874 37 H 6.515663 5.540842 7.612584 6.793013 7.738461 38 H 6.950295 5.295641 7.808276 6.372821 7.561278 39 H 8.816586 7.037924 9.704900 8.114791 9.397449 40 H 11.155668 10.252747 12.394136 11.584677 12.596347 41 H 11.226102 9.504235 12.161903 10.585120 11.875161 42 H 9.192510 8.547988 10.311948 9.739903 10.566362 43 H 2.918968 4.322940 4.254898 5.323130 5.299483 44 H 9.622513 8.174580 10.336479 8.997640 10.053730 45 H 1.084892 3.405040 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375622 3.252964 0.000000 34 H 10.008970 2.605518 1.778923 0.000000 35 H 8.273442 3.059628 4.266714 4.747885 0.000000 36 H 10.001518 2.495853 4.718872 4.526877 1.776025 37 H 9.047412 2.476031 4.855839 4.878032 1.774296 38 H 8.729640 4.034592 2.598108 3.460081 3.490685 39 H 10.546903 4.319924 4.529530 4.581904 3.540352 40 H 13.954414 4.494531 6.149402 4.651210 6.434449 41 H 13.020487 5.807066 6.601174 6.116758 5.550743 42 H 11.839077 4.907543 3.584440 2.546365 6.838158 43 H 6.633720 5.144525 4.666048 5.396508 5.930007 44 H 11.033599 6.968098 4.765889 5.189771 7.119254 45 H 4.581221 6.840295 5.920856 7.093326 6.713340 46 H 4.596592 5.578237 4.518522 6.038782 3.823272 47 H 2.676192 8.953786 7.720490 9.141033 8.206142 48 H 2.676154 8.052308 6.726679 8.371814 6.088255 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994807 4.822066 0.000000 39 H 3.174308 4.711902 2.413975 0.000000 40 H 4.929049 6.135534 6.056551 4.951112 0.000000 41 H 4.523035 6.289800 4.769807 2.498563 4.300578 42 H 6.410190 7.181044 4.505615 5.348165 4.682244 43 H 6.816210 5.593055 6.662769 8.345202 9.357183 44 H 7.267646 8.338406 3.663386 4.659117 7.148407 45 H 8.008007 6.736624 7.464740 9.317924 11.190493 46 H 5.532221 4.920523 4.403420 6.026000 9.500982 47 H 9.741810 8.530514 8.831844 10.759913 13.294354 48 H 7.851301 7.199930 6.471377 8.093541 11.928983 41 42 43 44 45 41 H 0.000000 42 H 6.227524 0.000000 43 H 10.484701 7.616157 0.000000 44 H 5.801611 4.167719 9.289883 0.000000 45 H 11.662307 9.219300 2.255148 10.080841 0.000000 46 H 8.488839 8.010677 4.795833 7.443701 4.298394 47 H 13.211267 11.115057 4.702437 11.253894 2.452105 48 H 10.531221 10.157213 6.345184 8.983275 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623745 0.0594907 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710040256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1407 335. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2051. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3379 497. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 -0.000001561 -0.000001070 2 9 -0.000000031 -0.000000385 -0.000000467 3 9 -0.000000508 0.000001951 -0.000000107 4 8 -0.000000030 0.000000874 0.000000303 5 7 0.000000270 -0.000000198 0.000001767 6 7 -0.000000362 -0.000000517 -0.000000691 7 7 0.000000508 0.000000294 0.000001772 8 7 0.000000720 -0.000000126 0.000002428 9 7 0.000000123 -0.000000548 0.000000062 10 6 -0.000000074 0.000000040 0.000000005 11 6 -0.000000311 0.000000096 -0.000000767 12 6 0.000000185 -0.000000306 0.000000620 13 6 -0.000000320 0.000000708 0.000000012 14 6 -0.000000515 0.000000665 -0.000001381 15 6 -0.000000048 -0.000000458 -0.000000865 16 6 0.000000050 0.000000490 -0.000000377 17 6 -0.000000106 0.000001556 0.000000410 18 6 -0.000000014 -0.000001056 -0.000000657 19 6 -0.000000150 0.000000761 -0.000000114 20 6 -0.000000257 0.000002026 0.000000113 21 6 0.000000634 -0.000000372 0.000001521 22 6 0.000000034 -0.000001783 -0.000000807 23 6 -0.000000328 0.000001554 -0.000000011 24 6 0.000000069 -0.000000952 -0.000000523 25 6 0.000000328 0.000000884 0.000002440 26 6 0.000000368 -0.000001523 -0.000000632 27 6 0.000000009 -0.000000148 -0.000000449 28 6 0.000000162 -0.000001404 -0.000000825 29 6 0.000000300 -0.000000028 0.000000018 30 6 0.000000136 -0.000000735 -0.000000204 31 6 -0.000000272 -0.000000782 0.000000054 32 1 -0.000000178 -0.000000323 -0.000001050 33 1 0.000000310 -0.000000673 0.000000643 34 1 0.000000289 -0.000000792 0.000000316 35 1 -0.000000483 0.000000986 -0.000001086 36 1 -0.000000547 0.000001110 -0.000001293 37 1 -0.000000595 0.000000458 -0.000001886 38 1 0.000000116 0.000000893 0.000000808 39 1 -0.000000286 0.000001848 0.000000378 40 1 -0.000000229 0.000000456 -0.000000418 41 1 -0.000000433 0.000002611 0.000000297 42 1 0.000000631 -0.000000727 0.000001453 43 1 0.000000189 -0.000002330 -0.000001013 44 1 0.000000624 0.000000953 0.000002854 45 1 0.000000156 -0.000002214 -0.000000875 46 1 -0.000000168 0.000000284 -0.000000208 47 1 0.000000132 -0.000002013 -0.000000629 48 1 -0.000000098 0.000000458 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002854 RMS 0.000000902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000072 Search for a local minimum. Step number 46 out of a maximum of 288 All quantities 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 46 DE= 2.46D-11 DEPred=-9.25D-12 R=-2.65D+00 Trust test=-2.65D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 0 1 0 1 0 0 Eigenvalues --- 0.00105 0.00213 0.00295 0.00337 0.00503 Eigenvalues --- 0.00624 0.00936 0.01256 0.01498 0.01542 Eigenvalues --- 0.01766 0.01819 0.01952 0.02034 0.02052 Eigenvalues --- 0.02117 0.02124 0.02158 0.02167 0.02170 Eigenvalues --- 0.02184 0.02189 0.02201 0.02212 0.02230 Eigenvalues --- 0.02237 0.02263 0.02270 0.02281 0.02458 Eigenvalues --- 0.02500 0.02759 0.02918 0.04140 0.04579 Eigenvalues --- 0.04855 0.04927 0.05357 0.05480 0.05569 Eigenvalues --- 0.05604 0.05757 0.06366 0.06750 0.07224 Eigenvalues --- 0.07545 0.08517 0.08627 0.09595 0.12453 Eigenvalues --- 0.15276 0.15350 0.15797 0.15991 0.15995 Eigenvalues --- 0.16002 0.16003 0.16003 0.16005 0.16007 Eigenvalues --- 0.16011 0.16021 0.16067 0.16618 0.17599 Eigenvalues --- 0.18192 0.19773 0.20669 0.22067 0.22342 Eigenvalues --- 0.22963 0.23181 0.23391 0.23516 0.23690 Eigenvalues --- 0.23998 0.24197 0.24602 0.24852 0.24967 Eigenvalues --- 0.25040 0.25079 0.25359 0.25424 0.25812 Eigenvalues --- 0.26158 0.27459 0.28484 0.29455 0.30475 Eigenvalues --- 0.31651 0.32391 0.33734 0.34455 0.34463 Eigenvalues --- 0.34628 0.34657 0.34859 0.34925 0.35386 Eigenvalues --- 0.35415 0.35433 0.35455 0.35500 0.35544 Eigenvalues --- 0.35585 0.35736 0.35816 0.35848 0.35894 Eigenvalues --- 0.36062 0.41260 0.41535 0.42031 0.42230 Eigenvalues --- 0.43133 0.44102 0.45119 0.45190 0.46221 Eigenvalues --- 0.46551 0.47056 0.47190 0.47436 0.47774 Eigenvalues --- 0.47941 0.48135 0.48771 0.49368 0.51765 Eigenvalues --- 0.53580 0.54577 0.55174 0.56988 0.58431 Eigenvalues --- 0.61343 0.63546 1.25600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.92441275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31101 0.68899 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 -0.00000 0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 -0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 -0.00000 0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 -0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06543 0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 0.00000 0.00000 -0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61971 0.00000 0.00000 -0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 -0.00000 0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 -0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 -0.00000 0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R47 2.65178 -0.00000 -0.00000 0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 -0.00000 0.00000 -0.00000 2.64959 R50 2.05011 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.300155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595314 2.560091 2 9 0 -3.572667 -1.272259 1.666713 3 9 0 -6.950210 -1.307313 -1.571068 4 8 0 -0.926175 0.488290 -1.189492 5 7 0 -2.337241 2.045229 0.855968 6 7 0 1.552297 -0.731096 0.280552 7 7 0 -2.056183 2.825215 -0.211344 8 7 0 -3.813780 3.660739 0.926667 9 7 0 8.536334 1.812216 -1.368956 10 6 0 -1.598768 -0.113591 -0.111402 11 6 0 -0.842050 -1.436833 0.230526 12 6 0 -1.565809 0.843139 1.104096 13 6 0 -3.049143 -0.441383 -0.492668 14 6 0 -0.675953 -2.318595 -1.010150 15 6 0 0.497081 -1.198525 0.876663 16 6 0 -3.964459 -0.998945 0.401761 17 6 0 -3.519978 -0.193045 -1.784362 18 6 0 2.634596 -0.650799 1.128933 19 6 0 -5.275869 -1.299028 0.071125 20 6 0 -4.827801 -0.476985 -2.166569 21 6 0 -3.386768 2.555510 1.518550 22 6 0 2.388948 -1.078359 2.411129 23 6 0 -5.685243 -1.026155 -1.225823 24 6 0 3.909275 -0.131164 0.612460 25 6 0 -2.971898 3.777370 -0.126788 26 6 0 5.071599 -0.109653 1.399203 27 6 0 3.974880 0.359394 -0.700579 28 6 0 6.261739 0.388744 0.895851 29 6 0 5.160117 0.859860 -1.215756 30 6 0 6.313197 0.878177 -0.418286 31 6 0 7.538593 1.392820 -0.942205 32 1 0 -1.464041 -1.965968 0.958891 33 1 0 -0.528800 1.131595 1.293856 34 1 0 -1.974401 0.369032 1.996210 35 1 0 -0.042107 -1.822161 -1.746427 36 1 0 -1.646868 -2.529389 -1.465651 37 1 0 -0.212389 -3.269218 -0.733926 38 1 0 -1.187107 1.430086 -1.201678 39 1 0 -2.826936 0.228614 -2.503490 40 1 0 -5.949625 -1.729864 0.802064 41 1 0 -5.179908 -0.279689 -3.172795 42 1 0 -3.793311 2.101910 2.411754 43 1 0 3.058310 -1.114299 3.258703 44 1 0 -3.024269 4.579916 -0.849832 45 1 0 5.054318 -0.489613 2.415236 46 1 0 3.078624 0.343125 -1.310266 47 1 0 7.153818 0.399583 1.512878 48 1 0 5.198821 1.237928 -2.231884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439092 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610429 4.273331 6.297522 0.000000 5 N 5.076681 3.631709 6.197542 2.932418 0.000000 6 N 2.562273 5.336623 8.720845 3.129018 4.813272 7 N 5.930683 4.755640 6.548139 2.773971 1.351490 8 N 7.158660 4.994024 6.384153 4.783391 2.189757 9 N 9.352238 12.859128 15.798904 9.556363 11.101316 10 C 3.861745 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369626 2.393664 3.840773 12 C 3.673151 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916996 14 C 3.916889 4.080608 6.379939 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023244 4.307639 16 C 5.231483 1.352149 3.591915 3.738332 3.481543 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537917 6.261432 9.979455 4.399058 5.662353 19 C 6.538937 2.333992 2.345268 4.868624 4.520572 20 C 7.406452 4.111189 2.355565 4.136317 4.658346 21 C 5.961506 3.835144 6.096332 4.202549 1.341979 22 C 1.712090 6.011040 10.155304 5.138960 5.874708 23 C 7.499628 3.590307 1.341039 4.994355 4.997637 24 C 3.978994 7.641531 11.139099 5.197339 6.619286 25 C 7.073816 5.392247 6.615656 4.016513 2.090194 26 C 4.702538 8.726198 12.441092 6.559891 7.734955 27 C 4.976474 8.076622 11.085722 4.927067 6.716230 28 C 6.077493 10.003434 13.546878 7.484963 8.757168 29 C 6.293999 9.440131 12.307839 6.097680 7.868133 30 C 6.766619 10.329661 13.491599 7.290767 8.821327 31 C 8.191203 11.720460 14.751664 8.516550 10.059382 32 H 2.768308 2.329924 6.077217 3.305788 4.106431 33 H 3.272558 3.896493 7.442484 2.595914 2.072904 34 H 3.416601 2.314488 6.347778 3.355846 2.059476 35 H 4.387105 4.941333 6.929481 2.535732 5.195846 36 H 4.784283 3.885972 5.443346 3.114811 5.176260 37 H 3.821652 4.587197 7.067397 3.851739 5.940212 38 H 5.206644 4.606651 6.390865 0.977350 2.436210 39 H 6.469806 4.494366 4.497763 2.325277 3.850436 40 H 6.940887 2.570399 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869987 3.462483 6.119778 4.877829 2.131624 43 H 2.446470 6.821234 11.114604 6.183111 6.698337 44 H 8.006801 6.393879 7.112851 4.610724 3.131517 45 H 4.433281 8.694693 12.675486 7.051004 7.968180 46 H 4.908832 7.464016 10.167077 4.009248 6.076292 47 H 6.775795 10.857080 14.537806 8.520385 9.655044 48 H 7.117699 9.921648 12.430361 6.258124 8.184057 6 7 8 9 10 6 N 0.000000 7 N 5.090229 0.000000 8 N 6.964227 2.254399 0.000000 9 N 7.613547 10.703629 12.696939 0.000000 10 C 3.234834 2.975869 4.497714 10.392809 0.000000 11 C 2.496691 4.453586 5.941468 10.053296 1.562213 12 C 3.588736 2.428883 3.608840 10.445496 1.547208 13 C 4.674939 3.425751 4.407560 11.835112 1.535057 14 C 3.025089 5.385342 7.024931 10.102405 2.553699 15 C 1.298968 4.888088 6.496035 8.873385 2.558503 16 C 5.524584 4.317593 4.691576 12.934755 2.577534 17 C 5.502849 3.704994 4.720980 12.228995 2.548756 18 C 1.377523 5.990194 7.759628 6.865596 4.443916 19 C 6.854944 5.239804 5.241082 14.231326 3.867771 20 C 6.838027 4.733845 5.264704 13.582221 3.844791 21 C 6.060427 2.199029 1.324460 12.290262 3.602470 22 C 2.315154 6.471047 7.945849 7.773984 4.816204 23 C 7.398527 5.388162 5.486580 14.502761 4.332896 24 C 2.454674 6.708615 8.609462 5.395592 5.555432 25 C 6.400042 1.323738 1.353564 11.740708 4.126173 26 C 3.744737 7.874807 9.663804 4.833288 6.839278 27 C 2.832083 6.534015 8.614524 4.833662 5.624623 28 C 4.879701 8.737855 10.593535 3.511326 7.940684 29 C 4.217398 7.546288 9.641874 3.511310 6.917350 30 C 5.073885 8.595366 10.588070 2.592015 7.979785 31 C 6.468531 9.728600 11.726573 1.163399 9.297896 32 H 3.329166 4.967445 6.097716 10.940798 2.143590 33 H 2.971088 2.732559 4.162030 9.472617 2.161034 34 H 4.073249 3.303456 3.919512 11.130260 2.194551 35 H 2.800213 5.292550 7.171690 9.324207 2.831203 36 H 4.064203 5.514763 6.981145 11.070524 2.769908 37 H 3.253514 6.388645 7.984478 10.137278 3.502509 38 H 3.791048 1.918969 4.050319 9.732385 1.934193 39 H 5.277273 3.548286 4.951699 11.529045 2.710643 40 H 7.586063 6.077387 5.799652 15.069927 4.730404 41 H 7.579707 5.307380 5.847979 13.991612 4.714263 42 H 6.414317 3.228223 2.153102 12.899529 4.011331 43 H 3.359212 7.329327 8.687060 7.745222 5.835015 44 H 7.101378 2.103291 2.150387 11.898622 4.960478 45 H 4.108447 8.273224 9.903758 5.634089 7.126629 46 H 2.452413 5.808153 7.969671 5.652281 4.850140 47 H 5.845862 9.678882 11.457181 3.494545 8.916804 48 H 4.846290 7.696567 9.852585 3.494775 7.247776 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069812 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814347 4.491181 17 C 3.574644 3.638083 1.397080 3.633985 4.922277 18 C 3.675874 4.458236 5.914248 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834036 5.829747 20 C 4.749061 4.804224 2.442711 4.686862 6.175455 21 C 4.906466 2.533748 3.624963 6.123704 5.439585 22 C 3.914446 4.587003 6.197630 4.757831 2.438891 23 C 5.074064 5.088469 2.797945 5.177827 6.532326 24 C 4.942240 5.582788 7.052455 5.333107 3.584987 25 C 5.643744 3.478775 4.235293 6.573621 6.148193 26 C 6.172394 6.711936 8.344799 6.612016 4.731268 27 C 5.224576 5.847229 7.072578 5.375659 4.124304 28 C 7.364727 7.843491 9.450377 7.687269 5.979220 29 C 6.587301 7.114779 8.343143 6.648652 5.509907 30 C 7.548364 8.024812 9.455167 7.708299 6.310055 31 C 8.922859 9.347707 10.754838 9.014321 7.720508 32 H 1.094245 2.814698 2.635134 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133504 35 H 2.167194 4.189388 3.538464 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012734 1.093103 2.717557 38 H 3.223274 2.409256 2.733545 3.788215 3.750412 39 H 3.766740 3.870757 2.131121 3.653090 4.950884 40 H 5.147800 5.092093 3.427727 5.607347 6.468996 41 H 5.633701 5.710889 3.427738 5.396275 7.033532 42 H 5.098078 2.873367 3.931639 6.400642 5.626442 43 H 4.948403 5.464099 7.199068 5.798117 3.498729 44 H 6.490804 4.461888 5.034047 7.289016 6.983630 45 H 6.359036 6.879055 8.609548 6.922026 4.861910 46 H 4.573180 5.258318 6.231649 4.612122 3.718025 47 H 8.303659 8.740466 10.432155 8.663687 6.875381 48 H 7.050527 7.552803 8.594991 6.975275 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648121 6.824633 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391798 8.159529 2.425654 0.000000 21 C 3.770291 4.299015 6.832938 4.530034 4.985249 22 C 6.664057 7.300777 1.373746 8.017091 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806561 1.470228 9.274903 9.174916 25 C 4.906906 4.337297 7.253847 5.578285 5.069972 26 C 9.134334 9.162818 2.510949 10.499928 10.528426 27 C 8.129781 7.592936 2.482733 9.429859 8.963026 28 C 10.331744 10.158938 3.780363 11.689532 11.537148 29 C 9.451423 8.762190 3.762700 10.734369 10.121744 30 C 10.479804 9.985240 4.273612 11.801958 11.358468 31 C 11.825692 11.203401 5.702208 13.133291 12.566739 32 H 2.738177 3.859478 4.307832 3.970261 4.827054 33 H 4.139902 4.491909 3.634721 5.471532 5.748346 34 H 2.893780 4.122798 4.799487 4.169900 5.117262 35 H 4.547224 3.840709 4.099332 5.565019 4.988876 36 H 3.346747 3.011415 5.347140 4.128573 3.849932 37 H 4.530116 4.637499 4.293214 5.492594 5.581313 38 H 4.023045 2.901097 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657949 1.083438 3.411888 41 H 3.843448 2.165784 8.927993 3.401657 1.084156 42 H 3.699279 4.790503 7.109221 4.386673 5.355549 43 H 7.582527 8.339970 2.220425 8.924871 9.593253 44 H 5.794319 4.888787 7.956045 6.362377 5.527998 45 H 9.254828 9.552127 2.745107 10.623689 10.892629 46 H 7.371377 6.637303 2.671093 8.625686 7.994834 47 H 11.260841 11.187177 4.655543 12.627789 12.564469 48 H 9.793129 8.846774 4.630079 11.020850 10.172430 21 22 23 24 25 21 C 0.000000 22 C 6.881904 0.000000 23 C 5.063882 8.855660 0.000000 24 C 7.827609 2.538461 9.809947 0.000000 25 C 2.090980 7.665364 5.625297 7.948187 0.000000 26 C 8.869121 3.026384 11.110372 1.403718 9.062861 27 C 7.996332 3.776908 9.773105 1.403218 7.763345 28 C 9.908396 4.409871 12.216129 2.425840 9.888814 29 C 9.132410 4.958867 11.008133 2.426748 8.707893 30 C 10.032652 5.218559 12.175432 2.803578 9.731562 31 C 11.259249 6.623474 13.446252 4.232193 10.808396 32 H 4.945084 4.212170 4.845076 5.688501 6.036411 33 H 3.200938 3.826937 6.131359 4.664265 3.871316 34 H 2.646437 4.615833 5.108658 6.064866 4.137499 35 H 6.403971 4.873248 5.722730 4.902778 6.523930 36 H 6.147269 5.781240 4.315750 6.398497 6.582057 37 H 7.005554 4.632299 5.935100 5.352407 7.591964 38 H 3.674879 5.668584 5.125127 5.630427 3.138569 39 H 4.680242 7.284718 3.372950 7.430688 4.273569 40 H 5.044405 8.517357 2.162736 9.989480 6.329238 41 H 5.767359 9.439580 2.145524 9.847003 5.532919 42 H 1.081130 6.952298 5.157146 8.219119 3.150568 43 H 7.618049 1.080610 9.826925 2.948440 8.470738 44 H 3.136696 8.482504 6.216927 8.509207 1.081487 45 H 9.018246 2.729621 11.352680 2.165551 9.438707 46 H 7.395819 4.042902 8.870592 2.147512 7.057158 47 H 10.758811 5.069038 13.205101 3.408739 10.799448 48 H 9.461190 5.900690 11.162485 3.409931 8.811404 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412601 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428616 32 H 6.808404 6.143534 8.076901 7.522890 8.394714 33 H 5.737269 4.985699 6.842635 6.223807 7.057519 34 H 7.087430 6.531975 8.309343 7.839578 8.647156 35 H 6.243208 4.689260 7.183885 5.876902 7.031762 36 H 7.694174 6.366667 8.754328 7.608187 8.721876 37 H 6.515644 5.540863 7.612569 6.793031 7.738462 38 H 6.950307 5.295620 7.808286 6.372802 7.561274 39 H 8.816591 7.037918 9.704905 8.114786 9.397449 40 H 11.155673 10.252743 12.394140 11.584673 12.596347 41 H 11.226106 9.504232 12.161907 10.585117 11.875161 42 H 9.192546 8.547969 10.311980 9.739887 10.566369 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622541 8.174544 10.336503 8.997605 10.053725 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375622 3.252963 0.000000 34 H 10.008970 2.605517 1.778923 0.000000 35 H 8.273444 3.059628 4.266716 4.747886 0.000000 36 H 10.001521 2.495852 4.718873 4.526876 1.776025 37 H 9.047414 2.476030 4.855839 4.878031 1.774296 38 H 8.729637 4.034592 2.598106 3.460081 3.490686 39 H 10.546904 4.319925 4.529530 4.581903 3.540353 40 H 13.954414 4.494530 6.149403 4.651210 6.434446 41 H 13.020487 5.807067 6.601174 6.116758 5.550743 42 H 11.839084 4.907539 3.584444 2.546366 6.838153 43 H 6.633717 5.144525 4.666050 5.396512 5.930007 44 H 11.033593 6.968098 4.765888 5.189772 7.119253 45 H 4.581221 6.840290 5.920897 7.093359 6.713320 46 H 4.596592 5.578243 4.518478 6.038751 3.823305 47 H 2.676192 8.953783 7.720520 9.141057 8.206128 48 H 2.676153 8.052312 6.726648 8.371790 6.088279 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994810 4.822066 0.000000 39 H 3.174311 4.711904 2.413978 0.000000 40 H 4.929045 6.135532 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410181 7.181039 4.505612 5.348153 4.682231 43 H 6.816210 5.593053 6.662767 8.345203 9.357185 44 H 7.267647 8.338406 3.663385 4.659115 7.148412 45 H 8.007988 6.736589 7.464764 9.317933 11.190501 46 H 5.532247 4.920565 4.403377 6.025988 9.500974 47 H 9.741796 8.530489 8.831861 10.759920 13.294361 48 H 7.851322 7.199961 6.471346 8.093532 11.928976 41 42 43 44 45 41 H 0.000000 42 H 6.227507 0.000000 43 H 10.484702 7.616170 0.000000 44 H 5.801611 4.167719 9.289883 0.000000 45 H 11.662313 9.219357 2.255153 10.080892 0.000000 46 H 8.488831 8.010633 4.795829 7.443635 4.298394 47 H 13.211273 11.115104 4.702439 11.253935 2.452105 48 H 10.531215 10.157179 6.345180 8.983216 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711128919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1649 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2612 2126. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 -0.000001583 -0.000001032 2 9 -0.000000011 -0.000000398 -0.000000379 3 9 -0.000000357 0.000001980 -0.000000057 4 8 -0.000000068 0.000000815 0.000000301 5 7 0.000000430 -0.000000096 0.000001325 6 7 -0.000000094 -0.000000419 -0.000000639 7 7 0.000000362 0.000000479 0.000001738 8 7 0.000000645 0.000000065 0.000002461 9 7 0.000000211 -0.000000511 0.000000019 10 6 -0.000000003 0.000000313 0.000000026 11 6 -0.000000236 0.000000004 -0.000000791 12 6 0.000000223 -0.000000407 0.000000588 13 6 -0.000000103 0.000000765 0.000000023 14 6 -0.000000479 0.000000666 -0.000001322 15 6 -0.000000086 -0.000000550 -0.000000827 16 6 -0.000000169 0.000000373 -0.000000204 17 6 -0.000000279 0.000001569 0.000000152 18 6 -0.000000046 -0.000001054 -0.000000734 19 6 -0.000000232 0.000000780 -0.000000272 20 6 -0.000000331 0.000001975 0.000000205 21 6 0.000000467 -0.000000335 0.000001784 22 6 0.000000078 -0.000001738 -0.000000920 23 6 -0.000000309 0.000001585 -0.000000053 24 6 0.000000033 -0.000000956 -0.000000550 25 6 0.000000623 0.000000481 0.000002396 26 6 0.000000172 -0.000001567 -0.000000670 27 6 -0.000000003 -0.000000194 -0.000000325 28 6 0.000000165 -0.000001398 -0.000000714 29 6 0.000000185 -0.000000099 -0.000000020 30 6 0.000000226 -0.000000681 -0.000000300 31 6 -0.000000351 -0.000000817 0.000000111 32 1 -0.000000222 -0.000000326 -0.000001016 33 1 0.000000306 -0.000000663 0.000000635 34 1 0.000000239 -0.000000843 0.000000372 35 1 -0.000000490 0.000001004 -0.000001091 36 1 -0.000000573 0.000001091 -0.000001335 37 1 -0.000000608 0.000000453 -0.000001904 38 1 0.000000067 0.000000888 0.000000873 39 1 -0.000000241 0.000001872 0.000000376 40 1 -0.000000192 0.000000467 -0.000000412 41 1 -0.000000393 0.000002614 0.000000337 42 1 0.000000573 -0.000000783 0.000001543 43 1 0.000000161 -0.000002336 -0.000001021 44 1 0.000000598 0.000000956 0.000002877 45 1 0.000000153 -0.000002153 -0.000000863 46 1 -0.000000114 0.000000249 -0.000000206 47 1 0.000000158 -0.000001967 -0.000000596 48 1 -0.000000086 0.000000428 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002877 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000041 Search for a local minimum. Step number 47 out of a maximum of 288 All quantities 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 47 DE= 1.32D-11 DEPred=-2.30D-11 R=-5.73D-01 Trust test=-5.73D-01 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 0 1 0 1 0 0 Eigenvalues --- 0.00102 0.00218 0.00293 0.00335 0.00505 Eigenvalues --- 0.00629 0.00939 0.01269 0.01496 0.01537 Eigenvalues --- 0.01767 0.01822 0.01954 0.02035 0.02052 Eigenvalues --- 0.02117 0.02124 0.02158 0.02167 0.02170 Eigenvalues --- 0.02185 0.02188 0.02201 0.02212 0.02230 Eigenvalues --- 0.02237 0.02263 0.02270 0.02281 0.02461 Eigenvalues --- 0.02500 0.02769 0.02918 0.04152 0.04568 Eigenvalues --- 0.04844 0.04928 0.05355 0.05471 0.05565 Eigenvalues --- 0.05604 0.05758 0.06382 0.06769 0.07227 Eigenvalues --- 0.07569 0.08535 0.08624 0.09607 0.12435 Eigenvalues --- 0.15277 0.15334 0.15798 0.15992 0.15995 Eigenvalues --- 0.16002 0.16003 0.16003 0.16005 0.16007 Eigenvalues --- 0.16013 0.16020 0.16065 0.16601 0.17591 Eigenvalues --- 0.18195 0.19754 0.20750 0.22064 0.22336 Eigenvalues --- 0.22963 0.23172 0.23425 0.23520 0.23685 Eigenvalues --- 0.23997 0.24188 0.24626 0.24848 0.24957 Eigenvalues --- 0.25038 0.25067 0.25344 0.25421 0.25810 Eigenvalues --- 0.26104 0.27446 0.28497 0.29444 0.30489 Eigenvalues --- 0.31713 0.32389 0.33733 0.34452 0.34463 Eigenvalues --- 0.34624 0.34658 0.34850 0.34923 0.35385 Eigenvalues --- 0.35416 0.35432 0.35455 0.35499 0.35545 Eigenvalues --- 0.35585 0.35736 0.35816 0.35847 0.35887 Eigenvalues --- 0.36048 0.41273 0.41519 0.42034 0.42231 Eigenvalues --- 0.43155 0.44162 0.45118 0.45190 0.46244 Eigenvalues --- 0.46550 0.47060 0.47175 0.47444 0.47785 Eigenvalues --- 0.47943 0.48136 0.48772 0.49351 0.51740 Eigenvalues --- 0.53585 0.54570 0.55190 0.56987 0.58429 Eigenvalues --- 0.61353 0.63586 1.25603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.93856139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66975 0.33025 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 -0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 -0.00000 0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 -0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 -0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 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-0.00000 0.00000 0.00000 3.14087 D98 -0.00235 0.00000 -0.00000 0.00000 0.00000 -0.00235 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D101 -3.13727 0.00000 -0.00000 -0.00000 -0.00000 -3.13727 D102 0.00979 -0.00000 -0.00000 -0.00000 -0.00000 0.00979 D103 0.00347 0.00000 -0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 -0.00000 0.00000 -0.00000 -3.13266 D105 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00278 D108 3.14085 -0.00000 0.00000 -0.00000 0.00000 3.14085 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 -0.00000 0.00000 3.13438 D112 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 -0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 0.00000 0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.521662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595294 2.560095 2 9 0 -3.572668 -1.272269 1.666706 3 9 0 -6.950203 -1.307319 -1.571083 4 8 0 -0.926175 0.488302 -1.189484 5 7 0 -2.337252 2.045228 0.855980 6 7 0 1.552300 -0.731093 0.280551 7 7 0 -2.056194 2.825220 -0.211327 8 7 0 -3.813797 3.660732 0.926683 9 7 0 8.536346 1.812186 -1.368969 10 6 0 -1.598769 -0.113585 -0.111399 11 6 0 -0.842048 -1.436827 0.230526 12 6 0 -1.565817 0.843139 1.104104 13 6 0 -3.049142 -0.441380 -0.492669 14 6 0 -0.675949 -2.318586 -1.010152 15 6 0 0.497082 -1.198517 0.876664 16 6 0 -3.964458 -0.998950 0.401754 17 6 0 -3.519975 -0.193038 -1.784363 18 6 0 2.634598 -0.650791 1.128933 19 6 0 -5.275867 -1.299036 0.071114 20 6 0 -4.827796 -0.476981 -2.166575 21 6 0 -3.386783 2.555501 1.518561 22 6 0 2.388947 -1.078341 2.411132 23 6 0 -5.685238 -1.026159 -1.225834 24 6 0 3.909278 -0.131163 0.612457 25 6 0 -2.971913 3.777372 -0.126770 26 6 0 5.071597 -0.109635 1.399207 27 6 0 3.974890 0.359370 -0.700590 28 6 0 6.261740 0.388755 0.895852 29 6 0 5.160129 0.859828 -1.215770 30 6 0 6.313205 0.878162 -0.418294 31 6 0 7.538602 1.392796 -0.942216 32 1 0 -1.464038 -1.965965 0.958890 33 1 0 -0.528809 1.131597 1.293868 34 1 0 -1.974410 0.369026 1.996215 35 1 0 -0.042104 -1.822148 -1.746427 36 1 0 -1.646864 -2.529381 -1.465654 37 1 0 -0.212383 -3.269208 -0.733930 38 1 0 -1.187110 1.430097 -1.201667 39 1 0 -2.826933 0.228627 -2.503488 40 1 0 -5.949623 -1.729878 0.802049 41 1 0 -5.179902 -0.279681 -3.172800 42 1 0 -3.793328 2.101895 2.411761 43 1 0 3.058308 -1.114277 3.258707 44 1 0 -3.024284 4.579921 -0.849810 45 1 0 5.054312 -0.489574 2.415247 46 1 0 3.078637 0.343088 -1.310283 47 1 0 7.153815 0.399608 1.512884 48 1 0 5.198838 1.237876 -2.231906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439091 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610422 4.273331 6.297522 0.000000 5 N 5.076669 3.631709 6.197542 2.932419 0.000000 6 N 2.562273 5.336627 8.720845 3.129020 4.813283 7 N 5.930671 4.755640 6.548140 2.773972 1.351490 8 N 7.158647 4.994024 6.384153 4.783392 2.189757 9 N 9.352238 12.859136 15.798904 9.556369 11.101344 10 C 3.861739 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089656 6.369626 2.393664 3.840773 12 C 3.673140 2.969667 6.385352 2.407405 1.449722 13 C 5.018739 2.372205 4.138974 2.420093 2.916996 14 C 3.916894 4.080604 6.379935 2.823719 5.028444 15 C 1.749970 4.146381 7.839985 3.023241 4.307640 16 C 5.231482 1.352149 3.591915 3.738332 3.481543 17 C 6.260151 3.616268 3.612973 2.746981 3.657880 18 C 2.537917 6.261436 9.979455 4.399056 5.662359 19 C 6.538938 2.333992 2.345268 4.868624 4.520572 20 C 7.406451 4.111189 2.355565 4.136317 4.658346 21 C 5.961494 3.835143 6.096331 4.202549 1.341979 22 C 1.712090 6.011043 10.155304 5.138954 5.874704 23 C 7.499628 3.590308 1.341039 4.994356 4.997637 24 C 3.978994 7.641537 11.139099 5.197340 6.619299 25 C 7.073803 5.392247 6.615657 4.016514 2.090194 26 C 4.702538 8.726202 12.441092 6.559888 7.734958 27 C 4.976474 8.076631 11.085724 4.927076 6.716261 28 C 6.077493 10.003439 13.546877 7.484962 8.757177 29 C 6.294000 9.440141 12.307840 6.097690 7.868167 30 C 6.766619 10.329669 13.491599 7.290772 8.821350 31 C 8.191203 11.720468 14.751664 8.516555 10.059407 32 H 2.768309 2.329922 6.077219 3.305788 4.106429 33 H 3.272543 3.896492 7.442483 2.595914 2.072904 34 H 3.416592 2.314488 6.347777 3.355846 2.059476 35 H 4.387109 4.941329 6.929476 2.535734 5.195847 36 H 4.784288 3.885966 5.443341 3.114815 5.176260 37 H 3.821661 4.587192 7.067394 3.851741 5.940212 38 H 5.206634 4.606651 6.390865 0.977350 2.436211 39 H 6.469802 4.494366 4.497763 2.325277 3.850435 40 H 6.940888 2.570400 2.609880 5.841366 5.225281 41 H 8.361932 5.195118 2.599135 4.755789 5.451324 42 H 5.869976 3.462482 6.119776 4.877829 2.131624 43 H 2.446470 6.821237 11.114605 6.183104 6.698331 44 H 8.006788 6.393880 7.112853 4.610725 3.131517 45 H 4.433281 8.694694 12.675485 7.050997 7.968171 46 H 4.908833 7.464027 10.167079 4.009265 6.076334 47 H 6.775795 10.857084 14.537805 8.520382 9.655047 48 H 7.117699 9.921659 12.430363 6.258138 8.184101 6 7 8 9 10 6 N 0.000000 7 N 5.090239 0.000000 8 N 6.964238 2.254399 0.000000 9 N 7.613546 10.703657 12.696975 0.000000 10 C 3.234838 2.975870 4.497714 10.392816 0.000000 11 C 2.496691 4.453586 5.941468 10.053295 1.562213 12 C 3.588746 2.428883 3.608839 10.445517 1.547208 13 C 4.674941 3.425752 4.407559 11.835117 1.535057 14 C 3.025085 5.385344 7.024931 10.102396 2.553699 15 C 1.298968 4.888088 6.496036 8.873384 2.558503 16 C 5.524586 4.317594 4.691576 12.934761 2.577534 17 C 5.502849 3.704994 4.720979 12.228996 2.548756 18 C 1.377523 5.990198 7.759635 6.865595 4.443918 19 C 6.854945 5.239804 5.241082 14.231330 3.867771 20 C 6.838027 4.733846 5.264703 13.582221 3.844791 21 C 6.060438 2.199029 1.324460 12.290295 3.602470 22 C 2.315154 6.471041 7.945845 7.773983 4.816202 23 C 7.398527 5.388163 5.486580 14.502763 4.332895 24 C 2.454675 6.708628 8.609478 5.395591 5.555436 25 C 6.400052 1.323738 1.353564 11.740742 4.126173 26 C 3.744737 7.874808 9.663808 4.833288 6.839279 27 C 2.832082 6.534047 8.614561 4.833662 5.624634 28 C 4.879701 8.737862 10.593547 3.511325 7.940686 29 C 4.217398 7.546324 9.641915 3.511309 6.917361 30 C 5.073885 8.595389 10.588099 2.592014 7.979792 31 C 6.468530 9.728626 11.726606 1.163399 9.297903 32 H 3.329166 4.967445 6.097714 10.940796 2.143590 33 H 2.971101 2.732559 4.162030 9.472642 2.161034 34 H 4.073260 3.303456 3.919512 11.130281 2.194551 35 H 2.800208 5.292554 7.171692 9.324197 2.831203 36 H 4.064200 5.514765 6.981144 11.070515 2.769908 37 H 3.253507 6.388647 7.984478 10.137263 3.502509 38 H 3.791053 1.918971 4.050320 9.732398 1.934193 39 H 5.277273 3.548286 4.951698 11.529045 2.710643 40 H 7.586064 6.077387 5.799652 15.069931 4.730404 41 H 7.579706 5.307380 5.847979 13.991610 4.714263 42 H 6.414328 3.228223 2.153102 12.899562 4.011331 43 H 3.359212 7.329319 8.687053 7.745222 5.835012 44 H 7.101388 2.103291 2.150387 11.898657 4.960478 45 H 4.108448 8.273213 9.903748 5.634089 7.126625 46 H 2.452412 5.808199 7.969720 5.652280 4.850155 47 H 5.845862 9.678882 11.457185 3.494545 8.916804 48 H 4.846290 7.696616 9.852640 3.494774 7.247790 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911296 3.876085 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834031 5.829747 20 C 4.749061 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439587 22 C 3.914446 4.587000 6.197629 4.757834 2.438891 23 C 5.074064 5.088469 2.797945 5.177824 6.532326 24 C 4.942240 5.582799 7.052458 5.333103 3.584987 25 C 5.643745 3.478775 4.235294 6.573622 6.148193 26 C 6.172395 6.711939 8.344799 6.612017 4.731269 27 C 5.224576 5.847254 7.072585 5.375647 4.124304 28 C 7.364727 7.843499 9.450378 7.687267 5.979220 29 C 6.587301 7.114805 8.343151 6.648639 5.509907 30 C 7.548363 8.024831 9.455172 7.708292 6.310055 31 C 8.922858 9.347727 10.754842 9.014312 7.720507 32 H 1.094245 2.814695 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579912 34 H 2.767852 1.089768 2.829550 4.236449 3.133506 35 H 2.167193 4.189390 3.538462 1.091014 2.749590 36 H 2.172194 4.240768 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012732 1.093103 2.717557 38 H 3.223275 2.409257 2.733545 3.788217 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147799 5.092093 3.427727 5.607342 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931638 6.400640 5.626443 43 H 4.948403 5.464094 7.199067 5.798120 3.498729 44 H 6.490804 4.461888 5.034048 7.289018 6.983629 45 H 6.359037 6.879050 8.609545 6.922032 4.861911 46 H 4.573179 5.258352 6.231658 4.612104 3.718024 47 H 8.303659 8.740469 10.432154 8.663688 6.875381 48 H 7.050526 7.552836 8.595000 6.975259 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299014 6.832946 4.530033 4.985248 22 C 6.664058 7.300775 1.373746 8.017092 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924215 7.806561 1.470228 9.274905 9.174915 25 C 4.906907 4.337297 7.253852 5.578286 5.069972 26 C 9.134336 9.162816 2.510949 10.499929 10.528425 27 C 8.129787 7.592939 2.482733 9.429864 8.963028 28 C 10.331746 10.158936 3.780363 11.689533 11.537147 29 C 9.451431 8.762194 3.762700 10.734374 10.121746 30 C 10.479809 9.985241 4.273612 11.801961 11.358468 31 C 11.825697 11.203402 5.702207 13.133294 12.566739 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139901 4.491909 3.634729 5.471532 5.748345 34 H 2.893779 4.122798 4.799495 4.169900 5.117261 35 H 4.547219 3.840707 4.099330 5.565013 4.988872 36 H 3.346741 3.011415 5.347139 4.128567 3.849930 37 H 4.530112 4.637499 4.293212 5.492589 5.581312 38 H 4.023045 2.901097 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699277 4.790501 7.109230 4.386671 5.355547 43 H 7.582528 8.339967 2.220425 8.924873 9.593251 44 H 5.794320 4.888787 7.956049 6.362379 5.528000 45 H 9.254827 9.552123 2.745107 10.623689 10.892626 46 H 7.371386 6.637309 2.671093 8.625692 7.994838 47 H 11.260842 11.187174 4.655543 12.627790 12.564466 48 H 9.793138 8.846780 4.630079 11.020856 10.172433 21 22 23 24 25 21 C 0.000000 22 C 6.881901 0.000000 23 C 5.063880 8.855660 0.000000 24 C 7.827625 2.538461 9.809948 0.000000 25 C 2.090980 7.665358 5.625298 7.948200 0.000000 26 C 8.869126 3.026384 11.110372 1.403718 9.062862 27 C 7.996365 3.776909 9.773108 1.403218 7.763380 28 C 9.908408 4.409871 12.216129 2.425840 9.888823 29 C 9.132447 4.958868 11.008135 2.426748 8.707933 30 C 10.032679 5.218559 12.175434 2.803578 9.731588 31 C 11.259279 6.623474 13.446253 4.232192 10.808426 32 H 4.945082 4.212170 4.845078 5.688501 6.036411 33 H 3.200938 3.826932 6.131359 4.664280 3.871316 34 H 2.646437 4.615833 5.108658 6.064879 4.137499 35 H 6.403971 4.873249 5.722725 4.902774 6.523932 36 H 6.147267 5.781242 4.315745 6.398493 6.582058 37 H 7.005553 4.632304 5.935097 5.352400 7.591965 38 H 3.674880 5.668578 5.125127 5.630431 3.138570 39 H 4.680241 7.284714 3.372950 7.430686 4.273569 40 H 5.044404 8.517359 2.162736 9.989483 6.329239 41 H 5.767357 9.439578 2.145524 9.847001 5.532919 42 H 1.081130 6.952297 5.157144 8.219135 3.150568 43 H 7.618044 1.080610 9.826926 2.948441 8.470729 44 H 3.136696 8.482497 6.216928 8.509220 1.081487 45 H 9.018238 2.729621 11.352679 2.165551 9.438694 46 H 7.395864 4.042902 8.870596 2.147512 7.057207 47 H 10.758816 5.069038 13.205100 3.408739 10.799450 48 H 9.461239 5.900691 11.162488 3.409931 8.811459 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076901 7.522888 8.394713 33 H 5.737274 4.985730 6.842645 6.223839 7.057541 34 H 7.087436 6.531999 8.309353 7.839604 8.647175 35 H 6.243209 4.689247 7.183883 5.876889 7.031754 36 H 7.694174 6.366657 8.754327 7.608176 8.721869 37 H 6.515645 5.540843 7.612566 6.793011 7.738450 38 H 6.950305 5.295638 7.808287 6.372822 7.561285 39 H 8.816588 7.037920 9.704902 8.114789 9.397449 40 H 11.155675 10.252748 12.394143 11.584678 12.596351 41 H 11.226103 9.504231 12.161904 10.585117 11.875159 42 H 9.192553 8.548001 10.311994 9.739923 10.566397 43 H 2.918969 4.322938 4.254899 5.323128 5.299482 44 H 9.622541 8.174580 10.336511 8.997647 10.053752 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397701 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375645 3.252960 0.000000 34 H 10.008990 2.605514 1.778923 0.000000 35 H 8.273435 3.059628 4.266719 4.747886 0.000000 36 H 10.001513 2.495852 4.718874 4.526874 1.776025 37 H 9.047400 2.476030 4.855840 4.878030 1.774296 38 H 8.729649 4.034592 2.598107 3.460081 3.490688 39 H 10.546904 4.319928 4.529530 4.581903 3.540352 40 H 13.954418 4.494531 6.149402 4.651210 6.434441 41 H 13.020485 5.807070 6.601174 6.116757 5.550740 42 H 11.839114 4.907536 3.584445 2.546365 6.838152 43 H 6.633718 5.144526 4.666043 5.396510 5.930009 44 H 11.033625 6.968097 4.765888 5.189771 7.119257 45 H 4.581220 6.840291 5.920889 7.093356 6.713326 46 H 4.596591 5.578241 4.518520 6.038782 3.823283 47 H 2.676191 8.953783 7.720524 9.141063 8.206129 48 H 2.676153 8.052310 6.726687 8.371821 6.088260 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174314 4.711906 2.413977 0.000000 40 H 4.929038 6.135527 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769810 2.498563 4.300578 42 H 6.410177 7.181037 4.505613 5.348151 4.682229 43 H 6.816212 5.593058 6.662759 8.345199 9.357187 44 H 7.267649 8.338408 3.663387 4.659116 7.148413 45 H 8.007993 6.736599 7.464754 9.317928 11.190502 46 H 5.532231 4.920537 4.403407 6.025993 9.500980 47 H 9.741797 8.530490 8.831859 10.759916 13.294363 48 H 7.851306 7.199935 6.471374 8.093537 11.928983 41 42 43 44 45 41 H 0.000000 42 H 6.227505 0.000000 43 H 10.484700 7.616167 0.000000 44 H 5.801612 4.167719 9.289873 0.000000 45 H 11.662309 9.219352 2.255151 10.080877 0.000000 46 H 8.488833 8.010675 4.795831 7.443685 4.298394 47 H 13.211269 11.115111 4.702438 11.253934 2.452105 48 H 10.531216 10.157225 6.345181 8.983273 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8708587305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3400 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1407 335. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 -0.000001568 -0.000001066 2 9 -0.000000090 -0.000000402 -0.000000427 3 9 -0.000000434 0.000001966 -0.000000081 4 8 -0.000000082 0.000000842 0.000000355 5 7 0.000000337 -0.000000177 0.000001382 6 7 -0.000000182 -0.000000371 -0.000000655 7 7 0.000000476 0.000000374 0.000001775 8 7 0.000000647 0.000000029 0.000002408 9 7 0.000000110 -0.000000541 0.000000056 10 6 -0.000000110 0.000000285 0.000000050 11 6 -0.000000195 0.000000010 -0.000000806 12 6 0.000000236 -0.000000331 0.000000568 13 6 -0.000000193 0.000000759 -0.000000017 14 6 -0.000000493 0.000000698 -0.000001307 15 6 -0.000000095 -0.000000619 -0.000000811 16 6 -0.000000071 0.000000415 -0.000000244 17 6 -0.000000181 0.000001558 0.000000284 18 6 0.000000055 -0.000001078 -0.000000689 19 6 -0.000000185 0.000000770 -0.000000183 20 6 -0.000000304 0.000002004 0.000000144 21 6 0.000000639 -0.000000309 0.000001715 22 6 0.000000053 -0.000001776 -0.000000922 23 6 -0.000000306 0.000001576 -0.000000030 24 6 0.000000018 -0.000000954 -0.000000560 25 6 0.000000463 0.000000613 0.000002440 26 6 0.000000172 -0.000001588 -0.000000628 27 6 -0.000000049 -0.000000196 -0.000000332 28 6 0.000000133 -0.000001488 -0.000000525 29 6 -0.000000003 -0.000000102 -0.000000119 30 6 0.000000096 -0.000000732 -0.000000250 31 6 0.000000109 -0.000000632 -0.000000074 32 1 -0.000000209 -0.000000309 -0.000001053 33 1 0.000000281 -0.000000636 0.000000643 34 1 0.000000278 -0.000000817 0.000000337 35 1 -0.000000482 0.000000998 -0.000001110 36 1 -0.000000555 0.000001096 -0.000001316 37 1 -0.000000595 0.000000452 -0.000001907 38 1 0.000000087 0.000000820 0.000000903 39 1 -0.000000262 0.000001856 0.000000358 40 1 -0.000000214 0.000000465 -0.000000417 41 1 -0.000000412 0.000002612 0.000000323 42 1 0.000000565 -0.000000785 0.000001533 43 1 0.000000163 -0.000002322 -0.000001025 44 1 0.000000610 0.000000946 0.000002866 45 1 0.000000159 -0.000002179 -0.000000891 46 1 -0.000000123 0.000000280 -0.000000188 47 1 0.000000201 -0.000001993 -0.000000599 48 1 -0.000000081 0.000000479 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002866 RMS 0.000000896 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 0.000000031 Search for a local minimum. Step number 48 out of a maximum of 288 All quantities 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 48 DE= -1.00D-11 DEPred=-6.52D-12 R= 1.53D+00 Trust test= 1.53D+00 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00102 0.00212 0.00291 0.00338 0.00501 Eigenvalues --- 0.00625 0.00935 0.01255 0.01497 0.01539 Eigenvalues --- 0.01767 0.01823 0.01954 0.02034 0.02052 Eigenvalues --- 0.02117 0.02124 0.02159 0.02167 0.02170 Eigenvalues --- 0.02184 0.02189 0.02201 0.02213 0.02230 Eigenvalues --- 0.02237 0.02263 0.02270 0.02282 0.02459 Eigenvalues --- 0.02500 0.02759 0.02918 0.04138 0.04591 Eigenvalues --- 0.04854 0.04927 0.05351 0.05479 0.05571 Eigenvalues --- 0.05607 0.05758 0.06361 0.06751 0.07224 Eigenvalues --- 0.07553 0.08521 0.08627 0.09596 0.12464 Eigenvalues --- 0.15281 0.15372 0.15797 0.15992 0.15995 Eigenvalues --- 0.16002 0.16003 0.16003 0.16005 0.16007 Eigenvalues --- 0.16012 0.16021 0.16068 0.16615 0.17600 Eigenvalues --- 0.18216 0.19778 0.20658 0.22066 0.22341 Eigenvalues --- 0.22963 0.23180 0.23387 0.23516 0.23708 Eigenvalues --- 0.24001 0.24201 0.24608 0.24852 0.24969 Eigenvalues --- 0.25042 0.25077 0.25350 0.25436 0.25810 Eigenvalues --- 0.26158 0.27459 0.28501 0.29478 0.30485 Eigenvalues --- 0.31672 0.32394 0.33733 0.34453 0.34463 Eigenvalues --- 0.34630 0.34661 0.34864 0.34926 0.35385 Eigenvalues --- 0.35416 0.35432 0.35457 0.35499 0.35547 Eigenvalues --- 0.35585 0.35730 0.35816 0.35846 0.35887 Eigenvalues --- 0.36062 0.41274 0.41511 0.42034 0.42231 Eigenvalues --- 0.43147 0.44120 0.45117 0.45198 0.46207 Eigenvalues --- 0.46550 0.47057 0.47174 0.47441 0.47775 Eigenvalues --- 0.47943 0.48135 0.48780 0.49340 0.51753 Eigenvalues --- 0.53582 0.54578 0.55174 0.56988 0.58431 Eigenvalues --- 0.61346 0.63544 1.25602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.80393922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01828104D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 -0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 -0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 -0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 -0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 -0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00001 -0.00001 3.13416 D5 -2.80321 -0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 -0.00000 0.00000 -0.00000 -0.00000 3.11056 D9 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 0.00000 0.00000 0.00000 0.00000 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-0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.474393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595320 2.560096 2 9 0 -3.572668 -1.272245 1.666721 3 9 0 -6.950212 -1.307317 -1.571059 4 8 0 -0.926173 0.488276 -1.189499 5 7 0 -2.337233 2.045234 0.855951 6 7 0 1.552294 -0.731096 0.280558 7 7 0 -2.056176 2.825210 -0.211368 8 7 0 -3.813769 3.660748 0.926639 9 7 0 8.536324 1.812242 -1.368946 10 6 0 -1.598767 -0.113595 -0.111403 11 6 0 -0.842052 -1.436837 0.230534 12 6 0 -1.565804 0.843144 1.104087 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675956 -2.318607 -1.010136 15 6 0 0.497080 -1.198528 0.876669 16 6 0 -3.964460 -0.998940 0.401767 17 6 0 -3.519978 -0.193059 -1.784362 18 6 0 2.634595 -0.650802 1.128936 19 6 0 -5.275871 -1.299023 0.071134 20 6 0 -4.827801 -0.476999 -2.166567 21 6 0 -3.386758 2.555523 1.518530 22 6 0 2.388950 -1.078365 2.411132 23 6 0 -5.685244 -1.026160 -1.225816 24 6 0 3.909273 -0.131164 0.612462 25 6 0 -2.971888 3.777368 -0.126819 26 6 0 5.071613 -0.109714 1.399183 27 6 0 3.974859 0.359459 -0.700553 28 6 0 6.261751 0.388690 0.895833 29 6 0 5.160095 0.859932 -1.215728 30 6 0 6.313191 0.878190 -0.418280 31 6 0 7.538584 1.392840 -0.942197 32 1 0 -1.464044 -1.965965 0.958903 33 1 0 -0.528795 1.131598 1.293844 34 1 0 -1.974397 0.369044 1.996206 35 1 0 -0.042109 -1.822179 -1.746416 36 1 0 -1.646872 -2.529403 -1.465636 37 1 0 -0.212394 -3.269229 -0.733906 38 1 0 -1.187104 1.430072 -1.201692 39 1 0 -2.826935 0.228593 -2.503494 40 1 0 -5.949628 -1.729852 0.802076 41 1 0 -5.179908 -0.279710 -3.172794 42 1 0 -3.793301 2.101931 2.411738 43 1 0 3.058313 -1.114301 3.258706 44 1 0 -3.024259 4.579908 -0.849869 45 1 0 5.054347 -0.489731 2.415195 46 1 0 3.078591 0.343236 -1.310223 47 1 0 7.153843 0.399482 1.512842 48 1 0 5.198784 1.238052 -2.231837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610435 4.273331 6.297522 0.000000 5 N 5.076693 3.631710 6.197544 2.932418 0.000000 6 N 2.562273 5.336622 8.720844 3.129015 4.813264 7 N 5.930695 4.755640 6.548140 2.773970 1.351490 8 N 7.158672 4.994023 6.384155 4.783391 2.189757 9 N 9.352237 12.859122 15.798901 9.556356 11.101292 10 C 3.861750 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089659 6.369626 2.393664 3.840773 12 C 3.673162 2.969668 6.385353 2.407404 1.449722 13 C 5.018745 2.372205 4.138974 2.420093 2.916996 14 C 3.916884 4.080610 6.379939 2.823716 5.028443 15 C 1.749970 4.146380 7.839985 3.023244 4.307639 16 C 5.231486 1.352148 3.591915 3.738332 3.481544 17 C 6.260156 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261432 9.979455 4.399058 5.662351 19 C 6.538940 2.333991 2.345268 4.868624 4.520573 20 C 7.406454 4.111189 2.355565 4.136316 4.658347 21 C 5.961518 3.835144 6.096335 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138964 5.874714 23 C 7.499630 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641530 11.139098 5.197337 6.619278 25 C 7.073828 5.392246 6.615657 4.016512 2.090195 26 C 4.702538 8.726205 12.441096 6.559901 7.734979 27 C 4.976473 8.076609 11.085716 4.927046 6.716179 28 C 6.077493 10.003438 13.546880 7.484971 8.757184 29 C 6.293999 9.440119 12.307833 6.097662 7.868083 30 C 6.766618 10.329657 13.491597 7.290762 8.821309 31 C 8.191202 11.720455 14.751662 8.516543 10.059360 32 H 2.768307 2.329925 6.077216 3.305787 4.106431 33 H 3.272571 3.896494 7.442485 2.595913 2.072904 34 H 3.416611 2.314490 6.347779 3.355846 2.059476 35 H 4.387101 4.941334 6.929482 2.535730 5.195844 36 H 4.784279 3.885975 5.443347 3.114810 5.176261 37 H 3.821643 4.587200 7.067398 3.851738 5.940211 38 H 5.206652 4.606650 6.390864 0.977350 2.436210 39 H 6.469808 4.494366 4.497763 2.325277 3.850437 40 H 6.940889 2.570399 2.609880 5.841366 5.225282 41 H 8.361934 5.195118 2.599135 4.755788 5.451326 42 H 5.869998 3.462484 6.119782 4.877829 2.131624 43 H 2.446471 6.821237 11.114605 6.183115 6.698344 44 H 8.006813 6.393878 7.112851 4.610723 3.131517 45 H 4.433281 8.694707 12.675492 7.051024 7.968234 46 H 4.908832 7.463995 10.167067 4.009208 6.076205 47 H 6.775795 10.857090 14.537812 8.520399 9.655078 48 H 7.117698 9.921629 12.430352 6.258094 8.183981 6 7 8 9 10 6 N 0.000000 7 N 5.090222 0.000000 8 N 6.964219 2.254399 0.000000 9 N 7.613547 10.703604 12.696908 0.000000 10 C 3.234830 2.975869 4.497714 10.392801 0.000000 11 C 2.496691 4.453585 5.941468 10.053296 1.562213 12 C 3.588728 2.428883 3.608840 10.445479 1.547208 13 C 4.674937 3.425751 4.407560 11.835107 1.535057 14 C 3.025092 5.385341 7.024931 10.102414 2.553699 15 C 1.298968 4.888088 6.496035 8.873385 2.558503 16 C 5.524582 4.317593 4.691576 12.934750 2.577535 17 C 5.502847 3.704994 4.720981 12.228990 2.548756 18 C 1.377523 5.990193 7.759626 6.865595 4.443916 19 C 6.854943 5.239804 5.241083 14.231322 3.867771 20 C 6.838026 4.733846 5.264706 13.582218 3.844791 21 C 6.060419 2.199029 1.324460 12.290235 3.602470 22 C 2.315154 6.471055 7.945856 7.773982 4.816207 23 C 7.398526 5.388162 5.486582 14.502758 4.332896 24 C 2.454675 6.708608 8.609453 5.395591 5.555429 25 C 6.400034 1.323738 1.353564 11.740679 4.126172 26 C 3.744735 7.874835 9.663834 4.833288 6.839287 27 C 2.832086 6.533959 8.614464 4.833662 5.624605 28 C 4.879700 8.737873 10.593555 3.511325 7.940690 29 C 4.217400 7.546232 9.641812 3.511309 6.917333 30 C 5.073885 8.595347 10.588047 2.592014 7.979780 31 C 6.468531 9.728577 11.726546 1.163399 9.297889 32 H 3.329167 4.967445 6.097716 10.940799 2.143590 33 H 2.971079 2.732559 4.162030 9.472597 2.161034 34 H 4.073243 3.303456 3.919512 11.130243 2.194551 35 H 2.800216 5.292548 7.171689 9.324216 2.831203 36 H 4.064205 5.514763 6.981145 11.070533 2.769908 37 H 3.253518 6.388644 7.984478 10.137292 3.502509 38 H 3.791043 1.918968 4.050318 9.732372 1.934193 39 H 5.277271 3.548286 4.951700 11.529041 2.710643 40 H 7.586062 6.077387 5.799653 15.069922 4.730404 41 H 7.579706 5.307380 5.847982 13.991610 4.714263 42 H 6.414310 3.228223 2.153102 12.899502 4.011332 43 H 3.359212 7.329335 8.687067 7.745219 5.835018 44 H 7.101371 2.103291 2.150387 11.898591 4.960477 45 H 4.108444 8.273282 9.903825 5.634089 7.126647 46 H 2.452418 5.808056 7.969571 5.652280 4.850107 47 H 5.845860 9.678920 11.457225 3.494545 8.916815 48 H 4.846293 7.696481 9.852489 3.494774 7.247751 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069813 0.000000 15 C 1.505841 2.911294 3.876085 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814348 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458234 5.914248 4.279831 2.220949 19 C 4.438824 4.406866 2.451882 4.834037 5.829747 20 C 4.749061 4.804225 2.442711 4.686861 6.175455 21 C 4.906466 2.533748 3.624964 6.123704 5.439585 22 C 3.914446 4.587009 6.197632 4.757828 2.438891 23 C 5.074064 5.088470 2.797945 5.177828 6.532326 24 C 4.942240 5.582781 7.052453 5.333110 3.584987 25 C 5.643744 3.478775 4.235293 6.573620 6.148193 26 C 6.172392 6.711954 8.344805 6.612003 4.731267 27 C 5.224580 5.847190 7.072565 5.375683 4.124306 28 C 7.364726 7.843502 9.450381 7.687260 5.979219 29 C 6.587305 7.114741 8.343131 6.648675 5.509908 30 C 7.548364 8.024799 9.455163 7.708306 6.310055 31 C 8.922859 9.347691 10.754833 9.014329 7.720507 32 H 1.094245 2.814699 2.635133 2.150012 2.107541 33 H 2.797431 1.092979 3.466707 4.151373 2.579911 34 H 2.767853 1.089768 2.829551 4.236450 3.133503 35 H 2.167194 4.189387 3.538465 1.091014 2.749590 36 H 2.172194 4.240769 2.696822 1.092974 3.442986 37 H 2.164318 4.703356 4.012734 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788213 3.750412 39 H 3.766739 3.870757 2.131121 3.653088 4.950884 40 H 5.147801 5.092095 3.427727 5.607349 6.468996 41 H 5.633701 5.710890 3.427738 5.396274 7.033532 42 H 5.098079 2.873367 3.931641 6.400643 5.626441 43 H 4.948404 5.464104 7.199071 5.798114 3.498729 44 H 6.490803 4.461888 5.034046 7.289014 6.983630 45 H 6.359031 6.879096 8.609561 6.921998 4.861907 46 H 4.573186 5.258252 6.231626 4.612167 3.718028 47 H 8.303656 8.740490 10.432164 8.663670 6.875379 48 H 7.050532 7.552748 8.594972 6.975310 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648121 6.824632 0.000000 19 C 1.385340 2.783735 8.007160 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770293 4.299017 6.832935 4.530036 4.985252 22 C 6.664059 7.300779 1.373746 8.017092 8.567291 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924210 7.806559 1.470228 9.274902 9.174915 25 C 4.906906 4.337297 7.253845 5.578285 5.069973 26 C 9.134340 9.162824 2.510949 10.499933 10.528431 27 C 8.129769 7.592925 2.482733 9.429850 8.963018 28 C 10.331748 10.158942 3.780362 11.689535 11.537152 29 C 9.451412 8.762180 3.762700 10.734360 10.121736 30 C 10.479800 9.985237 4.273612 11.801955 11.358466 31 C 11.825687 11.203397 5.702207 13.133287 12.566736 32 H 2.738178 3.859477 4.307831 3.970260 4.827053 33 H 4.139902 4.491909 3.634719 5.471533 5.748346 34 H 2.893781 4.122799 4.799484 4.169902 5.117263 35 H 4.547225 3.840709 4.099332 5.565020 4.988876 36 H 3.346749 3.011415 5.347140 4.128575 3.849932 37 H 4.530118 4.637499 4.293214 5.492595 5.581313 38 H 4.023045 2.901096 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657949 1.083438 3.411888 41 H 3.843448 2.165784 8.927993 3.401657 1.084156 42 H 3.699281 4.790505 7.109218 4.386676 5.355553 43 H 7.582529 8.339972 2.220425 8.924873 9.593254 44 H 5.794318 4.888786 7.956044 6.362377 5.527998 45 H 9.254840 9.552138 2.745106 10.623699 10.892638 46 H 7.371358 6.637283 2.671094 8.625671 7.994820 47 H 11.260850 11.187185 4.655543 12.627796 12.564476 48 H 9.793112 8.846758 4.630079 11.020836 10.172417 21 22 23 24 25 21 C 0.000000 22 C 6.881910 0.000000 23 C 5.063884 8.855661 0.000000 24 C 7.827600 2.538461 9.809946 0.000000 25 C 2.090980 7.665372 5.625298 7.948178 0.000000 26 C 8.869147 3.026385 11.110376 1.403718 9.062891 27 C 7.996277 3.776907 9.773098 1.403218 7.763284 28 C 9.908413 4.409872 12.216132 2.425840 9.888835 29 C 9.132354 4.958866 11.008125 2.426748 8.707830 30 C 10.032632 5.218557 12.175430 2.803577 9.731540 31 C 11.259224 6.623473 13.446249 4.232192 10.808369 32 H 4.945085 4.212170 4.845076 5.688502 6.036412 33 H 3.200938 3.826944 6.131360 4.664257 3.871316 34 H 2.646437 4.615837 5.108660 6.064859 4.137499 35 H 6.403970 4.873245 5.722730 4.902781 6.523928 36 H 6.147270 5.781237 4.315751 6.398499 6.582057 37 H 7.005555 4.632294 5.935101 5.352411 7.591963 38 H 3.674878 5.668590 5.125126 5.630423 3.138568 39 H 4.680244 7.284720 3.372950 7.430686 4.273570 40 H 5.044407 8.517358 2.162736 9.989479 6.329238 41 H 5.767361 9.439581 2.145524 9.847002 5.532920 42 H 1.081130 6.952303 5.157150 8.219109 3.150568 43 H 7.618055 1.080610 9.826927 2.948440 8.470746 44 H 3.136696 8.482512 6.216927 8.509199 1.081487 45 H 9.018306 2.729624 11.352688 2.165551 9.438773 46 H 7.395729 4.042900 8.870579 2.147512 7.057054 47 H 10.758849 5.069039 13.205107 3.408739 10.799493 48 H 9.461106 5.900688 11.162473 3.409931 8.811307 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076899 7.522894 8.394715 33 H 5.737292 4.985651 6.842648 6.223762 7.057503 34 H 7.087446 6.531940 8.309352 7.839544 8.647142 35 H 6.243195 4.689287 7.183877 5.876928 7.031769 36 H 7.694161 6.366690 8.754320 7.608209 8.721883 37 H 6.515622 5.540901 7.612554 6.793067 7.738473 38 H 6.950325 5.295584 7.808298 6.372769 7.561265 39 H 8.816597 7.037906 9.704909 8.114775 9.397446 40 H 11.155677 10.252734 12.394143 11.584665 12.596344 41 H 11.226110 9.504224 12.161910 10.585110 11.875159 42 H 9.192570 8.547917 10.311995 9.739834 10.566349 43 H 2.918972 4.322933 4.254899 5.323123 5.299479 44 H 9.622574 8.174481 10.336526 8.997539 10.053703 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375603 3.252964 0.000000 34 H 10.008954 2.605518 1.778923 0.000000 35 H 8.273453 3.059628 4.266714 4.747885 0.000000 36 H 10.001529 2.495852 4.718873 4.526877 1.776025 37 H 9.047427 2.476030 4.855838 4.878032 1.774296 38 H 8.729625 4.034592 2.598106 3.460080 3.490684 39 H 10.546900 4.319924 4.529530 4.581904 3.540351 40 H 13.954410 4.494531 6.149404 4.651212 6.434448 41 H 13.020485 5.807066 6.601174 6.116759 5.550743 42 H 11.839059 4.907540 3.584444 2.546366 6.838153 43 H 6.633714 5.144525 4.666057 5.396516 5.930005 44 H 11.033566 6.968098 4.765888 5.189772 7.119251 45 H 4.581221 6.840284 5.920946 7.093397 6.713293 46 H 4.596591 5.578250 4.518397 6.038694 3.823357 47 H 2.676191 8.953779 7.720549 9.141079 8.206112 48 H 2.676153 8.052318 6.726583 8.371741 6.088318 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994809 4.822065 0.000000 39 H 3.174309 4.711903 2.413977 0.000000 40 H 4.929048 6.135534 6.056553 4.951112 0.000000 41 H 4.523036 6.289801 4.769810 2.498563 4.300578 42 H 6.410183 7.181040 4.505612 5.348155 4.682234 43 H 6.816207 5.593048 6.662773 8.345205 9.357186 44 H 7.267646 8.338405 3.663385 4.659115 7.148411 45 H 8.007962 6.736543 7.464799 9.317945 11.190510 46 H 5.532288 4.920633 4.403310 6.025966 9.500960 47 H 9.741780 8.530461 8.831885 10.759929 13.294367 48 H 7.851356 7.200016 6.471293 8.093514 11.928964 41 42 43 44 45 41 H 0.000000 42 H 6.227511 0.000000 43 H 10.484704 7.616175 0.000000 44 H 5.801612 4.167719 9.289892 0.000000 45 H 11.662320 9.219415 2.255161 10.080960 0.000000 46 H 8.488818 8.010550 4.795825 7.443527 4.298394 47 H 13.211279 11.115139 4.702440 11.253982 2.452106 48 H 10.531204 10.157100 6.345175 8.983110 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8713256134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 846. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 2555 2189. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 846. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2995 2560. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000000 -0.000001564 -0.000001054 2 9 0.000000039 -0.000000370 -0.000000400 3 9 -0.000000365 0.000001981 -0.000000062 4 8 -0.000000096 0.000000827 0.000000254 5 7 0.000000347 -0.000000035 0.000001406 6 7 -0.000000124 -0.000000463 -0.000000674 7 7 0.000000374 0.000000480 0.000001694 8 7 0.000000635 0.000000045 0.000002516 9 7 0.000000132 -0.000000564 0.000000051 10 6 0.000000028 0.000000322 0.000000033 11 6 -0.000000245 0.000000051 -0.000000750 12 6 0.000000218 -0.000000458 0.000000586 13 6 -0.000000125 0.000000736 0.000000065 14 6 -0.000000469 0.000000655 -0.000001343 15 6 -0.000000093 -0.000000554 -0.000000822 16 6 -0.000000125 0.000000381 -0.000000208 17 6 -0.000000270 0.000001569 0.000000166 18 6 0.000000033 -0.000001021 -0.000000690 19 6 -0.000000242 0.000000781 -0.000000289 20 6 -0.000000317 0.000001986 0.000000178 21 6 0.000000467 -0.000000378 0.000001759 22 6 0.000000047 -0.000001740 -0.000000921 23 6 -0.000000313 0.000001575 -0.000000020 24 6 0.000000031 -0.000000948 -0.000000548 25 6 0.000000660 0.000000483 0.000002384 26 6 0.000000088 -0.000001594 -0.000000670 27 6 -0.000000035 -0.000000227 -0.000000291 28 6 0.000000128 -0.000001450 -0.000000541 29 6 0.000000017 -0.000000132 -0.000000112 30 6 0.000000108 -0.000000737 -0.000000250 31 6 0.000000041 -0.000000630 -0.000000056 32 1 -0.000000217 -0.000000334 -0.000001006 33 1 0.000000311 -0.000000686 0.000000633 34 1 0.000000231 -0.000000849 0.000000381 35 1 -0.000000506 0.000000993 -0.000001063 36 1 -0.000000579 0.000001080 -0.000001347 37 1 -0.000000613 0.000000442 -0.000001909 38 1 0.000000084 0.000000926 0.000000842 39 1 -0.000000244 0.000001884 0.000000372 40 1 -0.000000186 0.000000466 -0.000000413 41 1 -0.000000396 0.000002615 0.000000334 42 1 0.000000567 -0.000000779 0.000001526 43 1 0.000000176 -0.000002343 -0.000001032 44 1 0.000000602 0.000000967 0.000002867 45 1 0.000000156 -0.000002135 -0.000000868 46 1 -0.000000100 0.000000259 -0.000000199 47 1 0.000000208 -0.000001966 -0.000000590 48 1 -0.000000069 0.000000453 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002867 RMS 0.000000895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000041 Search for a local minimum. Step number 49 out of a maximum of 288 All quantities 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 49 DE= -2.77D-11 DEPred=-1.47D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00109 0.00221 0.00284 0.00335 0.00502 Eigenvalues --- 0.00627 0.00938 0.01264 0.01497 0.01539 Eigenvalues --- 0.01767 0.01822 0.01953 0.02034 0.02052 Eigenvalues --- 0.02117 0.02124 0.02157 0.02167 0.02171 Eigenvalues --- 0.02184 0.02188 0.02201 0.02213 0.02230 Eigenvalues --- 0.02237 0.02263 0.02270 0.02281 0.02460 Eigenvalues --- 0.02500 0.02768 0.02918 0.04152 0.04571 Eigenvalues --- 0.04845 0.04929 0.05364 0.05471 0.05564 Eigenvalues --- 0.05604 0.05758 0.06381 0.06765 0.07224 Eigenvalues --- 0.07550 0.08525 0.08625 0.09601 0.12432 Eigenvalues --- 0.15264 0.15284 0.15794 0.15992 0.15996 Eigenvalues --- 0.16002 0.16003 0.16003 0.16005 0.16007 Eigenvalues --- 0.16012 0.16021 0.16067 0.16598 0.17602 Eigenvalues --- 0.18189 0.19762 0.20767 0.22064 0.22335 Eigenvalues --- 0.22961 0.23171 0.23397 0.23517 0.23649 Eigenvalues --- 0.23995 0.24191 0.24627 0.24830 0.24959 Eigenvalues --- 0.25038 0.25069 0.25328 0.25413 0.25810 Eigenvalues --- 0.26124 0.27445 0.28485 0.29455 0.30466 Eigenvalues --- 0.31704 0.32400 0.33732 0.34452 0.34463 Eigenvalues --- 0.34627 0.34655 0.34854 0.34925 0.35383 Eigenvalues --- 0.35416 0.35432 0.35457 0.35499 0.35547 Eigenvalues --- 0.35585 0.35734 0.35816 0.35842 0.35883 Eigenvalues --- 0.36050 0.41277 0.41515 0.42005 0.42232 Eigenvalues --- 0.43135 0.44124 0.45118 0.45195 0.46220 Eigenvalues --- 0.46548 0.47058 0.47179 0.47445 0.47780 Eigenvalues --- 0.47944 0.48135 0.48783 0.49365 0.51754 Eigenvalues --- 0.53588 0.54570 0.55180 0.56989 0.58428 Eigenvalues --- 0.61351 0.63591 1.25602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.27176896D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44530 0.55470 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 -0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 -0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06567 0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 -0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 -0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 -0.00000 0.00000 -0.00000 2.61725 R44 2.05015 0.00000 -0.00000 0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 -0.00000 0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 -0.00000 -0.00000 0.00000 -0.00000 2.64959 R50 2.05011 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.633221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595303 2.560096 2 9 0 -3.572668 -1.272259 1.666712 3 9 0 -6.950206 -1.307319 -1.571074 4 8 0 -0.926174 0.488291 -1.189490 5 7 0 -2.337245 2.045231 0.855968 6 7 0 1.552298 -0.731094 0.280554 7 7 0 -2.056186 2.825217 -0.211343 8 7 0 -3.813788 3.660737 0.926663 9 7 0 8.536337 1.812207 -1.368961 10 6 0 -1.598768 -0.113589 -0.111400 11 6 0 -0.842049 -1.436831 0.230530 12 6 0 -1.565812 0.843142 1.104097 13 6 0 -3.049143 -0.441383 -0.492668 14 6 0 -0.675952 -2.318595 -1.010144 15 6 0 0.497082 -1.198521 0.876667 16 6 0 -3.964459 -0.998946 0.401759 17 6 0 -3.519976 -0.193047 -1.784363 18 6 0 2.634597 -0.650795 1.128934 19 6 0 -5.275868 -1.299031 0.071122 20 6 0 -4.827797 -0.476988 -2.166572 21 6 0 -3.386775 2.555509 1.518547 22 6 0 2.388949 -1.078349 2.411133 23 6 0 -5.685240 -1.026160 -1.225827 24 6 0 3.909276 -0.131163 0.612459 25 6 0 -2.971903 3.777371 -0.126790 26 6 0 5.071605 -0.109670 1.399196 27 6 0 3.974877 0.359409 -0.700574 28 6 0 6.261746 0.388725 0.895843 29 6 0 5.160115 0.859873 -1.215752 30 6 0 6.313200 0.878173 -0.418289 31 6 0 7.538595 1.392813 -0.942209 32 1 0 -1.464040 -1.965964 0.958896 33 1 0 -0.528804 1.131598 1.293859 34 1 0 -1.974405 0.369034 1.996211 35 1 0 -0.042106 -1.822161 -1.746422 36 1 0 -1.646867 -2.529391 -1.465645 37 1 0 -0.212387 -3.269217 -0.733919 38 1 0 -1.187107 1.430087 -1.201677 39 1 0 -2.826933 0.228614 -2.503490 40 1 0 -5.949625 -1.729868 0.802059 41 1 0 -5.179904 -0.279693 -3.172798 42 1 0 -3.793321 2.101909 2.411749 43 1 0 3.058310 -1.114285 3.258707 44 1 0 -3.024273 4.579916 -0.849834 45 1 0 5.054328 -0.489643 2.415224 46 1 0 3.078617 0.343153 -1.310257 47 1 0 7.153828 0.399551 1.512864 48 1 0 5.198815 1.237952 -2.231876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610427 4.273331 6.297522 0.000000 5 N 5.076678 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336625 8.720845 3.129018 4.813276 7 N 5.930680 4.755641 6.548141 2.773971 1.351490 8 N 7.158657 4.994023 6.384152 4.783391 2.189757 9 N 9.352238 12.859131 15.798903 9.556364 11.101325 10 C 3.861744 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673149 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916996 14 C 3.916890 4.080605 6.379936 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307640 16 C 5.231484 1.352148 3.591915 3.738331 3.481543 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261434 9.979455 4.399057 5.662356 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406452 4.111189 2.355565 4.136317 4.658346 21 C 5.961504 3.835143 6.096330 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138958 5.874708 23 C 7.499629 3.590307 1.341039 4.994355 4.997637 24 C 3.978994 7.641534 11.139099 5.197339 6.619291 25 C 7.073813 5.392247 6.615657 4.016513 2.090195 26 C 4.702538 8.726204 12.441094 6.559894 7.734969 27 C 4.976473 8.076622 11.085720 4.927063 6.716227 28 C 6.077493 10.003439 13.546879 7.484966 8.757182 29 C 6.293999 9.440131 12.307837 6.097678 7.868132 30 C 6.766618 10.329664 13.491598 7.290768 8.821335 31 C 8.191202 11.720463 14.751663 8.516551 10.059390 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272554 3.896493 7.442484 2.595914 2.072904 34 H 3.416600 2.314488 6.347778 3.355846 2.059476 35 H 4.387106 4.941330 6.929477 2.535733 5.195846 36 H 4.784284 3.885968 5.443343 3.114814 5.176260 37 H 3.821654 4.587194 7.067395 3.851740 5.940212 38 H 5.206641 4.606651 6.390865 0.977350 2.436211 39 H 6.469805 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869986 3.462481 6.119775 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183108 6.698337 44 H 8.006797 6.393880 7.112853 4.610724 3.131517 45 H 4.433281 8.694700 12.675488 7.051009 7.968200 46 H 4.908832 7.464013 10.167073 4.009240 6.076279 47 H 6.775795 10.857087 14.537808 8.520389 9.655064 48 H 7.117699 9.921646 12.430357 6.258119 8.184051 6 7 8 9 10 6 N 0.000000 7 N 5.090232 0.000000 8 N 6.964231 2.254399 0.000000 9 N 7.613546 10.703636 12.696950 0.000000 10 C 3.234835 2.975870 4.497714 10.392811 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588739 2.428883 3.608839 10.445503 1.547208 13 C 4.674939 3.425752 4.407559 11.835113 1.535057 14 C 3.025088 5.385344 7.024930 10.102403 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317595 4.691575 12.934757 2.577534 17 C 5.502848 3.704995 4.720978 12.228994 2.548756 18 C 1.377523 5.990196 7.759632 6.865595 4.443917 19 C 6.854944 5.239805 5.241082 14.231327 3.867771 20 C 6.838027 4.733847 5.264702 13.582220 3.844791 21 C 6.060432 2.199029 1.324460 12.290273 3.602469 22 C 2.315154 6.471046 7.945850 7.773983 4.816204 23 C 7.398527 5.388164 5.486579 14.502761 4.332895 24 C 2.454675 6.708619 8.609469 5.395591 5.555433 25 C 6.400045 1.323738 1.353564 11.740718 4.126173 26 C 3.744736 7.874821 9.663822 4.833288 6.839283 27 C 2.832084 6.534009 8.614521 4.833662 5.624622 28 C 4.879700 8.737868 10.593554 3.511325 7.940689 29 C 4.217399 7.546285 9.641873 3.511309 6.917349 30 C 5.073885 8.595372 10.588080 2.592014 7.979787 31 C 6.468531 9.728606 11.726584 1.163399 9.297898 32 H 3.329166 4.967445 6.097715 10.940797 2.143590 33 H 2.971093 2.732558 4.162030 9.472625 2.161034 34 H 4.073253 3.303456 3.919512 11.130267 2.194551 35 H 2.800211 5.292552 7.171690 9.324205 2.831203 36 H 4.064202 5.514765 6.981144 11.070522 2.769908 37 H 3.253511 6.388646 7.984478 10.137274 3.502509 38 H 3.791049 1.918970 4.050319 9.732388 1.934193 39 H 5.277272 3.548286 4.951697 11.529043 2.710643 40 H 7.586063 6.077388 5.799651 15.069928 4.730404 41 H 7.579706 5.307381 5.847978 13.991610 4.714263 42 H 6.414322 3.228223 2.153102 12.899541 4.011330 43 H 3.359212 7.329324 8.687059 7.745221 5.835015 44 H 7.101381 2.103291 2.150387 11.898631 4.960478 45 H 4.108446 8.273244 9.903784 5.634089 7.126636 46 H 2.452414 5.808137 7.969656 5.652280 4.850134 47 H 5.845861 9.678900 11.457206 3.494545 8.916810 48 H 4.846291 7.696558 9.852577 3.494774 7.247773 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587004 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582793 7.052456 5.333106 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172393 6.711948 8.344802 6.612010 4.731268 27 C 5.224577 5.847228 7.072577 5.375662 4.124305 28 C 7.364727 7.843502 9.450380 7.687263 5.979220 29 C 6.587302 7.114779 8.343142 6.648654 5.509907 30 C 7.548364 8.024819 9.455168 7.708298 6.310055 31 C 8.922858 9.347714 10.754839 9.014319 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766741 3.870757 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931637 6.400640 5.626443 43 H 4.948404 5.464099 7.199069 5.798118 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359034 6.879072 8.609553 6.922017 4.861909 46 H 4.573182 5.258310 6.231644 4.612132 3.718026 47 H 8.303658 8.740480 10.432159 8.663680 6.875380 48 H 7.050528 7.552800 8.594988 6.975281 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299013 6.832943 4.530033 4.985247 22 C 6.664058 7.300776 1.373746 8.017092 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174915 25 C 4.906907 4.337297 7.253850 5.578287 5.069973 26 C 9.134338 9.162819 2.510949 10.499931 10.528427 27 C 8.129780 7.592932 2.482733 9.429858 8.963023 28 C 10.331748 10.158939 3.780363 11.689535 11.537149 29 C 9.451423 8.762188 3.762700 10.734368 10.121741 30 C 10.479805 9.985240 4.273612 11.801959 11.358467 31 C 11.825693 11.203400 5.702207 13.133291 12.566737 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139901 4.491909 3.634726 5.471532 5.748345 34 H 2.893780 4.122798 4.799492 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790500 7.109227 4.386670 5.355546 43 H 7.582529 8.339969 2.220425 8.924873 9.593253 44 H 5.794320 4.888787 7.956046 6.362379 5.528000 45 H 9.254833 9.552130 2.745106 10.623694 10.892631 46 H 7.371374 6.637297 2.671093 8.625682 7.994829 47 H 11.260846 11.187179 4.655543 12.627793 12.564471 48 H 9.793127 8.846770 4.630079 11.020847 10.172425 21 22 23 24 25 21 C 0.000000 22 C 6.881906 0.000000 23 C 5.063880 8.855660 0.000000 24 C 7.827616 2.538461 9.809947 0.000000 25 C 2.090980 7.665364 5.625298 7.948192 0.000000 26 C 8.869139 3.026384 11.110374 1.403718 9.062877 27 C 7.996329 3.776908 9.773103 1.403218 7.763339 28 C 9.908414 4.409872 12.216131 2.425840 9.888830 29 C 9.132410 4.958867 11.008131 2.426748 8.707890 30 C 10.032662 5.218558 12.175432 2.803578 9.731570 31 C 11.259259 6.623474 13.446252 4.232192 10.808404 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826938 6.131359 4.664272 3.871316 34 H 2.646437 4.615835 5.108658 6.064872 4.137499 35 H 6.403970 4.873248 5.722726 4.902777 6.523931 36 H 6.147267 5.781240 4.315747 6.398495 6.582058 37 H 7.005553 4.632299 5.935098 5.352404 7.591964 38 H 3.674879 5.668582 5.125127 5.630428 3.138569 39 H 4.680240 7.284716 3.372950 7.430686 4.273569 40 H 5.044404 8.517359 2.162736 9.989481 6.329239 41 H 5.767356 9.439580 2.145524 9.847001 5.532919 42 H 1.081130 6.952301 5.157143 8.219127 3.150568 43 H 7.618049 1.080610 9.826926 2.948440 8.470735 44 H 3.136696 8.482502 6.216929 8.509211 1.081487 45 H 9.018271 2.729622 11.352683 2.165551 9.438730 46 H 7.395806 4.042901 8.870588 2.147512 7.057141 47 H 10.758834 5.069039 13.205103 3.408739 10.799471 48 H 9.461184 5.900689 11.162481 3.409931 8.811394 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143535 8.076900 7.522891 8.394714 33 H 5.737284 4.985698 6.842649 6.223808 7.057527 34 H 7.087443 6.531975 8.309355 7.839580 8.647163 35 H 6.243202 4.689264 7.183880 5.876906 7.031760 36 H 7.694168 6.366671 8.754324 7.608190 8.721875 37 H 6.515634 5.540868 7.612559 6.793035 7.738459 38 H 6.950314 5.295615 7.808292 6.372799 7.561277 39 H 8.816592 7.037914 9.704905 8.114782 9.397447 40 H 11.155676 10.252742 12.394144 11.584672 12.596348 41 H 11.226106 9.504228 12.161906 10.585113 11.875159 42 H 9.192565 8.547967 10.311999 9.739888 10.566380 43 H 2.918971 4.322936 4.254899 5.323126 5.299480 44 H 9.622556 8.174537 10.336519 8.997601 10.053732 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375629 3.252962 0.000000 34 H 10.008977 2.605515 1.778923 0.000000 35 H 8.273442 3.059628 4.266718 4.747886 0.000000 36 H 10.001519 2.495852 4.718873 4.526875 1.776025 37 H 9.047410 2.476030 4.855839 4.878031 1.774296 38 H 8.729639 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319927 4.529530 4.581903 3.540352 40 H 13.954415 4.494531 6.149403 4.651210 6.434442 41 H 13.020485 5.807069 6.601174 6.116758 5.550741 42 H 11.839095 4.907536 3.584445 2.546366 6.838152 43 H 6.633716 5.144525 4.666049 5.396513 5.930007 44 H 11.033601 6.968098 4.765888 5.189772 7.119255 45 H 4.581221 6.840288 5.920916 7.093376 6.713311 46 H 4.596591 5.578245 4.518468 6.038744 3.823315 47 H 2.676191 8.953781 7.720537 9.141072 8.206121 48 H 2.676153 8.052313 6.726644 8.371788 6.088285 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929041 6.135529 6.056554 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410178 7.181037 4.505612 5.348150 4.682228 43 H 6.816210 5.593054 6.662764 8.345201 9.357187 44 H 7.267649 8.338407 3.663386 4.659116 7.148414 45 H 8.007979 6.736573 7.464774 9.317935 11.190506 46 H 5.532256 4.920578 4.403364 6.025981 9.500971 47 H 9.741789 8.530476 8.831871 10.759922 13.294365 48 H 7.851328 7.199969 6.471339 8.093527 11.928974 41 42 43 44 45 41 H 0.000000 42 H 6.227504 0.000000 43 H 10.484702 7.616172 0.000000 44 H 5.801613 4.167719 9.289879 0.000000 45 H 11.662314 9.219384 2.255156 10.080914 0.000000 46 H 8.488826 8.010622 4.795828 7.443616 4.298394 47 H 13.211274 11.115128 4.702439 11.253957 2.452105 48 H 10.531210 10.157174 6.345178 8.983204 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710531423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3518 2981. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1655 988. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001584 -0.000001039 2 9 -0.000000041 -0.000000400 -0.000000398 3 9 -0.000000378 0.000001977 -0.000000062 4 8 -0.000000068 0.000000829 0.000000314 5 7 0.000000475 -0.000000162 0.000001277 6 7 -0.000000046 -0.000000384 -0.000000630 7 7 0.000000361 0.000000436 0.000001803 8 7 0.000000664 0.000000136 0.000002344 9 7 0.000000129 -0.000000533 0.000000052 10 6 -0.000000039 0.000000325 0.000000036 11 6 -0.000000213 -0.000000007 -0.000000795 12 6 0.000000219 -0.000000354 0.000000581 13 6 -0.000000122 0.000000761 0.000000010 14 6 -0.000000490 0.000000679 -0.000001307 15 6 -0.000000113 -0.000000585 -0.000000799 16 6 -0.000000149 0.000000374 -0.000000186 17 6 -0.000000263 0.000001566 0.000000168 18 6 -0.000000000 -0.000001057 -0.000000710 19 6 -0.000000223 0.000000780 -0.000000250 20 6 -0.000000331 0.000001978 0.000000194 21 6 0.000000546 -0.000000341 0.000001769 22 6 0.000000085 -0.000001732 -0.000000984 23 6 -0.000000294 0.000001591 -0.000000060 24 6 -0.000000004 -0.000000964 -0.000000562 25 6 0.000000526 0.000000518 0.000002456 26 6 0.000000107 -0.000001597 -0.000000681 27 6 -0.000000037 -0.000000213 -0.000000264 28 6 0.000000144 -0.000001501 -0.000000497 29 6 -0.000000052 -0.000000104 -0.000000127 30 6 0.000000070 -0.000000744 -0.000000231 31 6 0.000000113 -0.000000632 -0.000000082 32 1 -0.000000229 -0.000000322 -0.000001028 33 1 0.000000298 -0.000000658 0.000000638 34 1 0.000000250 -0.000000844 0.000000373 35 1 -0.000000479 0.000001010 -0.000001107 36 1 -0.000000573 0.000001091 -0.000001332 37 1 -0.000000602 0.000000453 -0.000001903 38 1 0.000000075 0.000000860 0.000000888 39 1 -0.000000247 0.000001865 0.000000370 40 1 -0.000000200 0.000000468 -0.000000413 41 1 -0.000000395 0.000002612 0.000000340 42 1 0.000000548 -0.000000806 0.000001579 43 1 0.000000152 -0.000002333 -0.000001031 44 1 0.000000605 0.000000941 0.000002882 45 1 0.000000168 -0.000002167 -0.000000886 46 1 -0.000000097 0.000000278 -0.000000191 47 1 0.000000210 -0.000001980 -0.000000604 48 1 -0.000000063 0.000000478 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002882 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000018 Search for a local minimum. Step number 50 out of a maximum of 288 All quantities 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 50 DE= 4.46D-11 DEPred=-1.63D-11 R=-2.73D+00 Trust test=-2.73D+00 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00106 0.00210 0.00291 0.00337 0.00503 Eigenvalues --- 0.00625 0.00936 0.01256 0.01497 0.01539 Eigenvalues --- 0.01767 0.01823 0.01954 0.02034 0.02052 Eigenvalues --- 0.02117 0.02124 0.02159 0.02167 0.02170 Eigenvalues --- 0.02184 0.02189 0.02201 0.02213 0.02230 Eigenvalues --- 0.02237 0.02263 0.02270 0.02282 0.02459 Eigenvalues --- 0.02500 0.02763 0.02919 0.04143 0.04587 Eigenvalues --- 0.04854 0.04929 0.05363 0.05478 0.05570 Eigenvalues --- 0.05607 0.05758 0.06371 0.06759 0.07226 Eigenvalues --- 0.07553 0.08519 0.08627 0.09598 0.12461 Eigenvalues --- 0.15279 0.15353 0.15796 0.15992 0.15995 Eigenvalues --- 0.16002 0.16003 0.16003 0.16005 0.16007 Eigenvalues --- 0.16012 0.16021 0.16070 0.16609 0.17603 Eigenvalues --- 0.18220 0.19799 0.20661 0.22065 0.22340 Eigenvalues --- 0.22962 0.23178 0.23400 0.23516 0.23704 Eigenvalues --- 0.24001 0.24209 0.24607 0.24846 0.24965 Eigenvalues --- 0.25041 0.25074 0.25331 0.25434 0.25810 Eigenvalues --- 0.26150 0.27456 0.28502 0.29474 0.30492 Eigenvalues --- 0.31715 0.32409 0.33734 0.34452 0.34463 Eigenvalues --- 0.34629 0.34664 0.34864 0.34928 0.35384 Eigenvalues --- 0.35416 0.35432 0.35459 0.35499 0.35548 Eigenvalues --- 0.35585 0.35730 0.35816 0.35844 0.35885 Eigenvalues --- 0.36059 0.41277 0.41516 0.42031 0.42232 Eigenvalues --- 0.43150 0.44144 0.45118 0.45196 0.46231 Eigenvalues --- 0.46549 0.47060 0.47173 0.47449 0.47782 Eigenvalues --- 0.47945 0.48135 0.48787 0.49355 0.51746 Eigenvalues --- 0.53586 0.54576 0.55171 0.56988 0.58430 Eigenvalues --- 0.61342 0.63582 1.25602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-6.50906213D-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= 1.05668850D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 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0.00001 0.00980 D103 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00348 D104 -3.13265 0.00000 0.00000 0.00001 0.00001 -3.13265 D105 3.13798 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D106 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D108 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13437 0.00000 0.00000 -0.00000 -0.00000 3.13437 D112 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.835146D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595316 2.560098 2 9 0 -3.572668 -1.272244 1.666722 3 9 0 -6.950211 -1.307321 -1.571059 4 8 0 -0.926173 0.488275 -1.189499 5 7 0 -2.337234 2.045235 0.855950 6 7 0 1.552294 -0.731096 0.280558 7 7 0 -2.056175 2.825211 -0.211370 8 7 0 -3.813769 3.660750 0.926636 9 7 0 8.536324 1.812242 -1.368946 10 6 0 -1.598767 -0.113595 -0.111403 11 6 0 -0.842052 -1.436837 0.230536 12 6 0 -1.565806 0.843145 1.104087 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675957 -2.318609 -1.010133 15 6 0 0.497080 -1.198526 0.876671 16 6 0 -3.964460 -0.998940 0.401767 17 6 0 -3.519977 -0.193061 -1.784363 18 6 0 2.634595 -0.650801 1.128936 19 6 0 -5.275871 -1.299024 0.071134 20 6 0 -4.827800 -0.477002 -2.166567 21 6 0 -3.386759 2.555525 1.518528 22 6 0 2.388950 -1.078362 2.411133 23 6 0 -5.685243 -1.026162 -1.225816 24 6 0 3.909273 -0.131163 0.612463 25 6 0 -2.971887 3.777369 -0.126822 26 6 0 5.071616 -0.109724 1.399179 27 6 0 3.974856 0.359470 -0.700549 28 6 0 6.261754 0.388680 0.895829 29 6 0 5.160092 0.859943 -1.215724 30 6 0 6.313191 0.878190 -0.418280 31 6 0 7.538584 1.392839 -0.942197 32 1 0 -1.464044 -1.965964 0.958905 33 1 0 -0.528796 1.131599 1.293844 34 1 0 -1.974399 0.369045 1.996205 35 1 0 -0.042109 -1.822182 -1.746414 36 1 0 -1.646872 -2.529405 -1.465633 37 1 0 -0.212394 -3.269230 -0.733901 38 1 0 -1.187103 1.430071 -1.201693 39 1 0 -2.826934 0.228591 -2.503494 40 1 0 -5.949628 -1.729853 0.802076 41 1 0 -5.179907 -0.279714 -3.172795 42 1 0 -3.793303 2.101934 2.411736 43 1 0 3.058313 -1.114296 3.258707 44 1 0 -3.024257 4.579909 -0.849872 45 1 0 5.054352 -0.489750 2.415188 46 1 0 3.078586 0.343255 -1.310217 47 1 0 7.153848 0.399463 1.512835 48 1 0 5.198779 1.238071 -2.231830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610434 4.273331 6.297522 0.000000 5 N 5.076692 3.631710 6.197545 2.932418 0.000000 6 N 2.562273 5.336622 8.720844 3.129015 4.813265 7 N 5.930694 4.755640 6.548142 2.773970 1.351490 8 N 7.158672 4.994025 6.384158 4.783391 2.189758 9 N 9.352237 12.859122 15.798901 9.556356 11.101293 10 C 3.861750 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369625 2.393664 3.840773 12 C 3.673161 2.969668 6.385353 2.407405 1.449722 13 C 5.018745 2.372205 4.138974 2.420093 2.916997 14 C 3.916884 4.080609 6.379938 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023244 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481544 17 C 6.260156 3.616268 3.612973 2.746981 3.657882 18 C 2.537916 6.261432 9.979454 4.399058 5.662351 19 C 6.538940 2.333991 2.345268 4.868624 4.520574 20 C 7.406454 4.111189 2.355565 4.136317 4.658348 21 C 5.961518 3.835145 6.096336 4.202549 1.341979 22 C 1.712090 6.011043 10.155305 5.138963 5.874715 23 C 7.499630 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641529 11.139098 5.197336 6.619278 25 C 7.073827 5.392247 6.615660 4.016512 2.090195 26 C 4.702538 8.726206 12.441096 6.559903 7.734986 27 C 4.976473 8.076608 11.085715 4.927043 6.716173 28 C 6.077492 10.003440 13.546881 7.484972 8.757189 29 C 6.293999 9.440117 12.307832 6.097659 7.868078 30 C 6.766618 10.329657 13.491597 7.290762 8.821310 31 C 8.191201 11.720454 14.751661 8.516543 10.059361 32 H 2.768307 2.329924 6.077216 3.305787 4.106431 33 H 3.272569 3.896493 7.442485 2.595914 2.072904 34 H 3.416612 2.314488 6.347778 3.355846 2.059477 35 H 4.387101 4.941333 6.929480 2.535731 5.195845 36 H 4.784279 3.885973 5.443345 3.114811 5.176261 37 H 3.821643 4.587198 7.067397 3.851739 5.940212 38 H 5.206651 4.606650 6.390865 0.977350 2.436210 39 H 6.469808 4.494366 4.497763 2.325277 3.850437 40 H 6.940889 2.570399 2.609880 5.841366 5.225282 41 H 8.361934 5.195118 2.599135 4.755789 5.451327 42 H 5.869998 3.462485 6.119783 4.877829 2.131624 43 H 2.446471 6.821237 11.114605 6.183114 6.698344 44 H 8.006812 6.393880 7.112855 4.610723 3.131517 45 H 4.433280 8.694710 12.675493 7.051027 7.968245 46 H 4.908832 7.463992 10.167065 4.009202 6.076193 47 H 6.775794 10.857092 14.537813 8.520401 9.655087 48 H 7.117698 9.921627 12.430350 6.258090 8.183972 6 7 8 9 10 6 N 0.000000 7 N 5.090222 0.000000 8 N 6.964219 2.254399 0.000000 9 N 7.613547 10.703603 12.696907 0.000000 10 C 3.234830 2.975869 4.497714 10.392801 0.000000 11 C 2.496691 4.453585 5.941468 10.053297 1.562213 12 C 3.588729 2.428883 3.608840 10.445480 1.547208 13 C 4.674936 3.425752 4.407561 11.835107 1.535057 14 C 3.025092 5.385342 7.024932 10.102415 2.553699 15 C 1.298968 4.888088 6.496035 8.873385 2.558503 16 C 5.524582 4.317594 4.691578 12.934750 2.577534 17 C 5.502846 3.704995 4.720983 12.228990 2.548756 18 C 1.377523 5.990192 7.759626 6.865595 4.443916 19 C 6.854942 5.239805 5.241086 14.231322 3.867771 20 C 6.838025 4.733847 5.264708 13.582218 3.844791 21 C 6.060420 2.199029 1.324460 12.290235 3.602470 22 C 2.315154 6.471054 7.945856 7.773981 4.816207 23 C 7.398525 5.388164 5.486585 14.502758 4.332896 24 C 2.454675 6.708608 8.609453 5.395591 5.555429 25 C 6.400034 1.323738 1.353564 11.740678 4.126173 26 C 3.744735 7.874840 9.663841 4.833288 6.839289 27 C 2.832086 6.533951 8.614456 4.833662 5.624603 28 C 4.879699 8.737878 10.593562 3.511325 7.940692 29 C 4.217401 7.546225 9.641804 3.511309 6.917331 30 C 5.073885 8.595347 10.588047 2.592014 7.979780 31 C 6.468531 9.728577 11.726545 1.163399 9.297889 32 H 3.329167 4.967445 6.097717 10.940799 2.143590 33 H 2.971080 2.732559 4.162030 9.472598 2.161034 34 H 4.073244 3.303456 3.919512 11.130244 2.194551 35 H 2.800216 5.292549 7.171690 9.324217 2.831203 36 H 4.064205 5.514763 6.981146 11.070534 2.769908 37 H 3.253518 6.388644 7.984479 10.137293 3.502509 38 H 3.791043 1.918969 4.050318 9.732372 1.934193 39 H 5.277271 3.548287 4.951702 11.529041 2.710643 40 H 7.586061 6.077388 5.799655 15.069922 4.730404 41 H 7.579705 5.307382 5.847984 13.991610 4.714263 42 H 6.414311 3.228223 2.153102 12.899503 4.011332 43 H 3.359212 7.329334 8.687066 7.745218 5.835018 44 H 7.101370 2.103291 2.150387 11.898590 4.960478 45 H 4.108443 8.273293 9.903838 5.634089 7.126651 46 H 2.452419 5.808041 7.969556 5.652280 4.850102 47 H 5.845859 9.678929 11.457235 3.494545 8.916818 48 H 4.846294 7.696469 9.852477 3.494774 7.247748 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069812 0.000000 15 C 1.505841 2.911294 3.876085 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814347 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458235 5.914248 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834036 5.829747 20 C 4.749061 4.804225 2.442711 4.686861 6.175455 21 C 4.906466 2.533748 3.624965 6.123704 5.439585 22 C 3.914446 4.587009 6.197632 4.757828 2.438891 23 C 5.074063 5.088470 2.797945 5.177827 6.532326 24 C 4.942240 5.582782 7.052453 5.333110 3.584987 25 C 5.643744 3.478775 4.235295 6.573621 6.148192 26 C 6.172391 6.711959 8.344807 6.612000 4.731267 27 C 5.224580 5.847186 7.072564 5.375687 4.124306 28 C 7.364725 7.843507 9.450383 7.687258 5.979219 29 C 6.587305 7.114738 8.343130 6.648678 5.509909 30 C 7.548364 8.024800 9.455163 7.708307 6.310055 31 C 8.922860 9.347692 10.754833 9.014330 7.720508 32 H 1.094245 2.814698 2.635133 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151373 2.579910 34 H 2.767853 1.089768 2.829550 4.236450 3.133503 35 H 2.167194 4.189388 3.538464 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703355 4.012734 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788214 3.750412 39 H 3.766739 3.870757 2.131121 3.653089 4.950884 40 H 5.147800 5.092094 3.427727 5.607347 6.468996 41 H 5.633700 5.710890 3.427738 5.396274 7.033532 42 H 5.098079 2.873367 3.931641 6.400643 5.626441 43 H 4.948404 5.464104 7.199071 5.798115 3.498729 44 H 6.490803 4.461888 5.034048 7.289015 6.983629 45 H 6.359030 6.879105 8.609564 6.921993 4.861906 46 H 4.573187 5.258243 6.231622 4.612175 3.718029 47 H 8.303656 8.740497 10.432166 8.663667 6.875379 48 H 7.050533 7.552742 8.594969 6.975316 6.140502 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648120 6.824632 0.000000 19 C 1.385340 2.783735 8.007160 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770294 4.299018 6.832936 4.530037 4.985253 22 C 6.664059 7.300779 1.373746 8.017092 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924210 7.806559 1.470228 9.274901 9.174915 25 C 4.906907 4.337299 7.253845 5.578288 5.069975 26 C 9.134342 9.162825 2.510949 10.499934 10.528432 27 C 8.129768 7.592923 2.482733 9.429849 8.963016 28 C 10.331749 10.158943 3.780362 11.689536 11.537153 29 C 9.451411 8.762178 3.762700 10.734359 10.121735 30 C 10.479800 9.985237 4.273612 11.801955 11.358465 31 C 11.825687 11.203397 5.702207 13.133286 12.566736 32 H 2.738177 3.859477 4.307831 3.970260 4.827053 33 H 4.139902 4.491909 3.634720 5.471532 5.748346 34 H 2.893780 4.122799 4.799486 4.169901 5.117262 35 H 4.547224 3.840708 4.099332 5.565018 4.988875 36 H 3.346747 3.011414 5.347140 4.128573 3.849932 37 H 4.530117 4.637499 4.293214 5.492594 5.581312 38 H 4.023045 2.901097 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657949 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699282 4.790506 7.109219 4.386677 5.355553 43 H 7.582529 8.339972 2.220425 8.924873 9.593254 44 H 5.794320 4.888789 7.956043 6.362379 5.528002 45 H 9.254842 9.552140 2.745105 10.623701 10.892639 46 H 7.371355 6.637280 2.671094 8.625668 7.994817 47 H 11.260851 11.187187 4.655543 12.627797 12.564477 48 H 9.793110 8.846756 4.630079 11.020834 10.172415 21 22 23 24 25 21 C 0.000000 22 C 6.881911 0.000000 23 C 5.063886 8.855661 0.000000 24 C 7.827601 2.538461 9.809946 0.000000 25 C 2.090980 7.665371 5.625300 7.948178 0.000000 26 C 8.869154 3.026385 11.110377 1.403718 9.062898 27 C 7.996271 3.776906 9.773096 1.403218 7.763276 28 C 9.908420 4.409871 12.216133 2.425840 9.888840 29 C 9.132349 4.958865 11.008124 2.426748 8.707822 30 C 10.032632 5.218557 12.175430 2.803577 9.731540 31 C 11.259224 6.623472 13.446249 4.232192 10.808368 32 H 4.945085 4.212170 4.845075 5.688502 6.036412 33 H 3.200938 3.826944 6.131360 4.664258 3.871316 34 H 2.646437 4.615839 5.108659 6.064861 4.137499 35 H 6.403971 4.873245 5.722729 4.902781 6.523929 36 H 6.147270 5.781237 4.315749 6.398499 6.582058 37 H 7.005555 4.632293 5.935100 5.352411 7.591964 38 H 3.674878 5.668589 5.125127 5.630423 3.138568 39 H 4.680245 7.284720 3.372950 7.430686 4.273572 40 H 5.044408 8.517358 2.162736 9.989478 6.329240 41 H 5.767362 9.439581 2.145524 9.847001 5.532923 42 H 1.081130 6.952304 5.157151 8.219111 3.150568 43 H 7.618055 1.080610 9.826927 2.948439 8.470744 44 H 3.136696 8.482511 6.216930 8.509198 1.081487 45 H 9.018318 2.729624 11.352690 2.165551 9.438784 46 H 7.395716 4.042899 8.870576 2.147512 7.057039 47 H 10.758859 5.069039 13.205108 3.408739 10.799502 48 H 9.461096 5.900687 11.162471 3.409931 8.811293 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143539 8.076898 7.522894 8.394715 33 H 5.737298 4.985647 6.842654 6.223759 7.057504 34 H 7.087452 6.531938 8.309358 7.839542 8.647144 35 H 6.243192 4.689291 7.183874 5.876932 7.031770 36 H 7.694159 6.366693 8.754318 7.608212 8.721884 37 H 6.515618 5.540906 7.612550 6.793072 7.738474 38 H 6.950329 5.295579 7.808301 6.372765 7.561265 39 H 8.816598 7.037905 9.704910 8.114773 9.397446 40 H 11.155678 10.252733 12.394144 11.584663 12.596344 41 H 11.226111 9.504223 12.161911 10.585109 11.875159 42 H 9.192578 8.547912 10.312002 9.739830 10.566350 43 H 2.918972 4.322932 4.254899 5.323122 5.299478 44 H 9.622580 8.174472 10.336531 8.997530 10.053702 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375604 3.252963 0.000000 34 H 10.008956 2.605517 1.778923 0.000000 35 H 8.273454 3.059628 4.266715 4.747885 0.000000 36 H 10.001530 2.495852 4.718873 4.526876 1.776026 37 H 9.047428 2.476030 4.855838 4.878032 1.774296 38 H 8.729625 4.034592 2.598107 3.460081 3.490685 39 H 10.546900 4.319924 4.529530 4.581903 3.540351 40 H 13.954410 4.494530 6.149403 4.651211 6.434446 41 H 13.020485 5.807066 6.601175 6.116758 5.550742 42 H 11.839060 4.907540 3.584444 2.546366 6.838153 43 H 6.633713 5.144525 4.666056 5.396517 5.930005 44 H 11.033564 6.968098 4.765888 5.189772 7.119252 45 H 4.581221 6.840282 5.920956 7.093406 6.713287 46 H 4.596591 5.578252 4.518387 6.038687 3.823365 47 H 2.676191 8.953779 7.720557 9.141086 8.206108 48 H 2.676153 8.052319 6.726577 8.371736 6.088324 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994810 4.822066 0.000000 39 H 3.174310 4.711903 2.413978 0.000000 40 H 4.929046 6.135532 6.056554 4.951112 0.000000 41 H 4.523035 6.289801 4.769811 2.498563 4.300578 42 H 6.410183 7.181040 4.505612 5.348155 4.682235 43 H 6.816207 5.593048 6.662772 8.345205 9.357186 44 H 7.267647 8.338406 3.663385 4.659117 7.148414 45 H 8.007957 6.736534 7.464805 9.317946 11.190512 46 H 5.532295 4.920644 4.403300 6.025963 9.500957 47 H 9.741777 8.530455 8.831890 10.759931 13.294369 48 H 7.851361 7.200024 6.471286 8.093512 11.928962 41 42 43 44 45 41 H 0.000000 42 H 6.227511 0.000000 43 H 10.484704 7.616176 0.000000 44 H 5.801615 4.167719 9.289890 0.000000 45 H 11.662321 9.219427 2.255162 10.080971 0.000000 46 H 8.488816 8.010539 4.795824 7.443510 4.298394 47 H 13.211280 11.115149 4.702440 11.253992 2.452106 48 H 10.531202 10.157091 6.345174 8.983096 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8713066127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2385 1638. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3132 599. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000008 -0.000001561 -0.000001081 2 9 -0.000000008 -0.000000381 -0.000000423 3 9 -0.000000402 0.000001976 -0.000000077 4 8 -0.000000103 0.000000816 0.000000300 5 7 0.000000133 -0.000000071 0.000001641 6 7 -0.000000256 -0.000000479 -0.000000647 7 7 0.000000555 0.000000501 0.000001519 8 7 0.000000693 -0.000000208 0.000002634 9 7 0.000000016 -0.000000606 0.000000102 10 6 -0.000000031 0.000000271 0.000000018 11 6 -0.000000229 0.000000027 -0.000000744 12 6 0.000000296 -0.000000523 0.000000562 13 6 -0.000000169 0.000000750 0.000000054 14 6 -0.000000474 0.000000680 -0.000001326 15 6 -0.000000036 -0.000000546 -0.000000869 16 6 -0.000000110 0.000000410 -0.000000272 17 6 -0.000000186 0.000001571 0.000000263 18 6 0.000000008 -0.000001025 -0.000000790 19 6 -0.000000186 0.000000783 -0.000000239 20 6 -0.000000318 0.000001999 0.000000140 21 6 0.000000434 -0.000000254 0.000001742 22 6 0.000000045 -0.000001778 -0.000000810 23 6 -0.000000337 0.000001549 0.000000026 24 6 0.000000113 -0.000000925 -0.000000523 25 6 0.000000561 0.000000616 0.000002370 26 6 0.000000085 -0.000001591 -0.000000660 27 6 -0.000000070 -0.000000238 -0.000000290 28 6 0.000000091 -0.000001503 -0.000000397 29 6 -0.000000077 -0.000000133 -0.000000199 30 6 -0.000000025 -0.000000790 -0.000000198 31 6 0.000000405 -0.000000487 -0.000000214 32 1 -0.000000198 -0.000000315 -0.000001031 33 1 0.000000304 -0.000000649 0.000000636 34 1 0.000000248 -0.000000813 0.000000346 35 1 -0.000000505 0.000000984 -0.000001073 36 1 -0.000000557 0.000001087 -0.000001332 37 1 -0.000000611 0.000000450 -0.000001915 38 1 0.000000079 0.000000909 0.000000863 39 1 -0.000000248 0.000001884 0.000000365 40 1 -0.000000194 0.000000466 -0.000000423 41 1 -0.000000410 0.000002620 0.000000310 42 1 0.000000630 -0.000000736 0.000001418 43 1 0.000000194 -0.000002337 -0.000001005 44 1 0.000000615 0.000000969 0.000002850 45 1 0.000000159 -0.000002120 -0.000000880 46 1 -0.000000102 0.000000244 -0.000000210 47 1 0.000000234 -0.000001943 -0.000000590 48 1 -0.000000045 0.000000448 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002850 RMS 0.000000897 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 0.000000060 Search for a local minimum. Step number 51 out of a maximum of 288 All quantities 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 51 DE= 5.00D-12 DEPred=-6.84D-12 R=-7.32D-01 Trust test=-7.32D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00108 0.00218 0.00294 0.00335 0.00503 Eigenvalues --- 0.00627 0.00939 0.01264 0.01496 0.01539 Eigenvalues --- 0.01768 0.01823 0.01954 0.02034 0.02052 Eigenvalues --- 0.02117 0.02124 0.02158 0.02167 0.02171 Eigenvalues --- 0.02184 0.02188 0.02201 0.02213 0.02230 Eigenvalues --- 0.02237 0.02263 0.02270 0.02281 0.02460 Eigenvalues --- 0.02500 0.02768 0.02919 0.04153 0.04572 Eigenvalues --- 0.04841 0.04930 0.05363 0.05470 0.05564 Eigenvalues --- 0.05606 0.05759 0.06381 0.06770 0.07225 Eigenvalues --- 0.07546 0.08534 0.08623 0.09601 0.12427 Eigenvalues --- 0.15237 0.15290 0.15793 0.15992 0.15995 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16007 Eigenvalues --- 0.16012 0.16021 0.16068 0.16597 0.17605 Eigenvalues --- 0.18188 0.19758 0.20778 0.22063 0.22329 Eigenvalues --- 0.22961 0.23169 0.23404 0.23518 0.23636 Eigenvalues --- 0.23993 0.24198 0.24628 0.24831 0.24956 Eigenvalues --- 0.25037 0.25066 0.25307 0.25403 0.25809 Eigenvalues --- 0.26109 0.27433 0.28491 0.29464 0.30473 Eigenvalues --- 0.31732 0.32410 0.33734 0.34452 0.34464 Eigenvalues --- 0.34628 0.34658 0.34848 0.34928 0.35384 Eigenvalues --- 0.35416 0.35433 0.35460 0.35499 0.35550 Eigenvalues --- 0.35585 0.35733 0.35816 0.35843 0.35887 Eigenvalues --- 0.36051 0.41281 0.41512 0.42000 0.42232 Eigenvalues --- 0.43135 0.44131 0.45122 0.45194 0.46200 Eigenvalues --- 0.46547 0.47059 0.47184 0.47453 0.47787 Eigenvalues --- 0.47943 0.48135 0.48794 0.49358 0.51800 Eigenvalues --- 0.53583 0.54569 0.55172 0.56989 0.58430 Eigenvalues --- 0.61351 0.63614 1.25603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-6.40690710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25313 0.74687 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65701 0.00000 -0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 -0.00000 0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 -0.00000 0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 -0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 0.00000 -0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 -0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 -0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 -0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 -0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04304 -0.00000 -0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 -0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 -0.00000 0.00000 2.04371 R43 2.61725 0.00000 -0.00000 0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 -0.00000 0.00000 -0.00000 2.61893 R46 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 -0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 -0.00000 0.00000 -0.00000 2.05011 R51 2.69969 0.00000 -0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 -0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 0.00000 1.86957 A3 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 -0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 0.00000 1.95691 A7 1.79345 -0.00000 -0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 -0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 -0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 -0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 -0.00000 0.00000 1.89921 A20 1.87172 0.00000 -0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 0.00000 0.00000 -0.00000 0.00000 1.94651 A22 1.89205 -0.00000 -0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 -0.00000 0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 -0.00000 0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 -0.00000 0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 -0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 0.00000 1.92604 A31 1.93093 0.00000 -0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 -0.00000 0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 -0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 -0.00000 0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 -0.00000 0.00000 2.10868 A38 2.19254 0.00000 -0.00000 0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 -0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 -0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 -0.00000 -0.00000 0.00000 -0.00000 2.00005 A46 2.07766 0.00000 -0.00000 0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 -0.00000 0.00000 2.20547 A48 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 A49 2.11041 0.00000 -0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 -0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 0.00000 -0.00000 0.00000 -0.00000 2.09560 A54 1.92709 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 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.621187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595305 2.560097 2 9 0 -3.572668 -1.272256 1.666714 3 9 0 -6.950207 -1.307320 -1.571071 4 8 0 -0.926174 0.488288 -1.189492 5 7 0 -2.337243 2.045232 0.855964 6 7 0 1.552297 -0.731094 0.280555 7 7 0 -2.056184 2.825215 -0.211349 8 7 0 -3.813784 3.660740 0.926656 9 7 0 8.536335 1.812214 -1.368957 10 6 0 -1.598768 -0.113590 -0.111401 11 6 0 -0.842050 -1.436832 0.230531 12 6 0 -1.565811 0.843142 1.104095 13 6 0 -3.049143 -0.441384 -0.492667 14 6 0 -0.675953 -2.318598 -1.010141 15 6 0 0.497081 -1.198522 0.876668 16 6 0 -3.964459 -0.998945 0.401761 17 6 0 -3.519976 -0.193050 -1.784363 18 6 0 2.634597 -0.650796 1.128935 19 6 0 -5.275869 -1.299030 0.071124 20 6 0 -4.827798 -0.476991 -2.166571 21 6 0 -3.386772 2.555513 1.518542 22 6 0 2.388949 -1.078351 2.411133 23 6 0 -5.685241 -1.026160 -1.225824 24 6 0 3.909276 -0.131163 0.612460 25 6 0 -2.971900 3.777370 -0.126797 26 6 0 5.071608 -0.109683 1.399192 27 6 0 3.974872 0.359424 -0.700568 28 6 0 6.261748 0.388714 0.895840 29 6 0 5.160109 0.859890 -1.215745 30 6 0 6.313198 0.878177 -0.418287 31 6 0 7.538593 1.392818 -0.942206 32 1 0 -1.464041 -1.965964 0.958899 33 1 0 -0.528802 1.131599 1.293856 34 1 0 -1.974404 0.369037 1.996210 35 1 0 -0.042107 -1.822166 -1.746420 36 1 0 -1.646868 -2.529394 -1.465642 37 1 0 -0.212389 -3.269220 -0.733914 38 1 0 -1.187106 1.430083 -1.201680 39 1 0 -2.826934 0.228608 -2.503491 40 1 0 -5.949625 -1.729865 0.802063 41 1 0 -5.179905 -0.279698 -3.172797 42 1 0 -3.793317 2.101914 2.411746 43 1 0 3.058311 -1.114286 3.258708 44 1 0 -3.024270 4.579915 -0.849843 45 1 0 5.054334 -0.489669 2.415215 46 1 0 3.078610 0.343178 -1.310247 47 1 0 7.153833 0.399528 1.512857 48 1 0 5.198807 1.237981 -2.231865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610428 4.273331 6.297522 0.000000 5 N 5.076681 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336624 8.720845 3.129017 4.813274 7 N 5.930682 4.755641 6.548141 2.773971 1.351490 8 N 7.158660 4.994024 6.384153 4.783391 2.189757 9 N 9.352237 12.859129 15.798903 9.556362 11.101318 10 C 3.861745 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673151 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916889 4.080606 6.379937 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231484 1.352149 3.591915 3.738331 3.481543 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261434 9.979455 4.399057 5.662355 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961507 3.835143 6.096331 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138959 5.874710 23 C 7.499629 3.590307 1.341039 4.994355 4.997637 24 C 3.978994 7.641533 11.139099 5.197338 6.619289 25 C 7.073815 5.392247 6.615658 4.016513 2.090195 26 C 4.702538 8.726204 12.441094 6.559896 7.734974 27 C 4.976473 8.076618 11.085719 4.927059 6.716214 28 C 6.077493 10.003440 13.546879 7.484968 8.757185 29 C 6.293999 9.440128 12.307836 6.097674 7.868120 30 C 6.766618 10.329663 13.491598 7.290767 8.821330 31 C 8.191202 11.720461 14.751663 8.516549 10.059384 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272557 3.896493 7.442484 2.595914 2.072904 34 H 3.416602 2.314488 6.347778 3.355846 2.059476 35 H 4.387105 4.941331 6.929478 2.535733 5.195846 36 H 4.784283 3.885969 5.443343 3.114813 5.176260 37 H 3.821652 4.587195 7.067395 3.851740 5.940212 38 H 5.206643 4.606651 6.390865 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850436 40 H 6.940889 2.570400 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451325 42 H 5.869988 3.462482 6.119776 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183109 6.698338 44 H 8.006800 6.393880 7.112853 4.610724 3.131517 45 H 4.433281 8.694703 12.675490 7.051013 7.968212 46 H 4.908832 7.464008 10.167071 4.009231 6.076258 47 H 6.775795 10.857088 14.537809 8.520393 9.655070 48 H 7.117699 9.921642 12.430356 6.258113 8.184032 6 7 8 9 10 6 N 0.000000 7 N 5.090230 0.000000 8 N 6.964229 2.254399 0.000000 9 N 7.613547 10.703629 12.696941 0.000000 10 C 3.234834 2.975869 4.497714 10.392809 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588737 2.428883 3.608840 10.445498 1.547208 13 C 4.674939 3.425752 4.407559 11.835112 1.535057 14 C 3.025089 5.385343 7.024931 10.102406 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524584 4.317594 4.691576 12.934756 2.577534 17 C 5.502848 3.704995 4.720979 12.228993 2.548756 18 C 1.377523 5.990195 7.759631 6.865595 4.443917 19 C 6.854944 5.239805 5.241082 14.231326 3.867771 20 C 6.838026 4.733847 5.264703 13.582220 3.844791 21 C 6.060429 2.199029 1.324460 12.290265 3.602469 22 C 2.315154 6.471047 7.945851 7.773982 4.816205 23 C 7.398526 5.388164 5.486580 14.502760 4.332895 24 C 2.454675 6.708617 8.609465 5.395591 5.555432 25 C 6.400043 1.323738 1.353564 11.740709 4.126173 26 C 3.744736 7.874826 9.663828 4.833288 6.839285 27 C 2.832084 6.533996 8.614506 4.833662 5.624618 28 C 4.879700 8.737872 10.593557 3.511325 7.940690 29 C 4.217399 7.546271 9.641857 3.511309 6.917345 30 C 5.073885 8.595367 10.588073 2.592014 7.979786 31 C 6.468531 9.728600 11.726576 1.163399 9.297896 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971090 2.732558 4.162030 9.472620 2.161034 34 H 4.073251 3.303456 3.919512 11.130262 2.194551 35 H 2.800212 5.292552 7.171691 9.324208 2.831203 36 H 4.064203 5.514765 6.981144 11.070525 2.769908 37 H 3.253513 6.388646 7.984478 10.137279 3.502509 38 H 3.791048 1.918970 4.050319 9.732385 1.934193 39 H 5.277272 3.548286 4.951698 11.529043 2.710643 40 H 7.586063 6.077388 5.799652 15.069927 4.730404 41 H 7.579706 5.307381 5.847979 13.991610 4.714263 42 H 6.414320 3.228223 2.153102 12.899533 4.011331 43 H 3.359212 7.329326 8.687060 7.745220 5.835015 44 H 7.101379 2.103291 2.150387 11.898623 4.960478 45 H 4.108445 8.273256 9.903798 5.634089 7.126639 46 H 2.452416 5.808114 7.969632 5.652281 4.850127 47 H 5.845861 9.678908 11.457214 3.494545 8.916812 48 H 4.846292 7.696537 9.852553 3.494774 7.247768 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587005 6.197630 4.757831 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582791 7.052456 5.333107 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172393 6.711951 8.344803 6.612007 4.731268 27 C 5.224578 5.847218 7.072574 5.375668 4.124305 28 C 7.364726 7.843504 9.450381 7.687262 5.979220 29 C 6.587303 7.114770 8.343139 6.648660 5.509908 30 C 7.548364 8.024815 9.455167 7.708300 6.310055 31 C 8.922859 9.347709 10.754838 9.014322 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579911 34 H 2.767852 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931638 6.400640 5.626443 43 H 4.948404 5.464099 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359033 6.879080 8.609555 6.922011 4.861908 46 H 4.573183 5.258294 6.231639 4.612142 3.718027 47 H 8.303657 8.740485 10.432161 8.663676 6.875380 48 H 7.050530 7.552786 8.594984 6.975289 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770291 4.299014 6.832942 4.530034 4.985248 22 C 6.664058 7.300777 1.373746 8.017092 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806560 1.470228 9.274903 9.174915 25 C 4.906907 4.337297 7.253849 5.578287 5.069973 26 C 9.134339 9.162821 2.510949 10.499932 10.528429 27 C 8.129777 7.592930 2.482733 9.429856 8.963021 28 C 10.331748 10.158940 3.780363 11.689535 11.537150 29 C 9.451420 8.762186 3.762700 10.734366 10.121740 30 C 10.479804 9.985239 4.273612 11.801958 11.358467 31 C 11.825692 11.203400 5.702207 13.133290 12.566737 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634724 5.471532 5.748346 34 H 2.893780 4.122798 4.799490 4.169900 5.117262 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347139 4.128570 3.849931 37 H 4.530114 4.637499 4.293213 5.492592 5.581312 38 H 4.023045 2.901097 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699278 4.790501 7.109226 4.386671 5.355547 43 H 7.582528 8.339970 2.220425 8.924873 9.593253 44 H 5.794320 4.888788 7.956046 6.362379 5.528000 45 H 9.254836 9.552132 2.745106 10.623696 10.892633 46 H 7.371369 6.637293 2.671093 8.625679 7.994826 47 H 11.260848 11.187181 4.655543 12.627794 12.564472 48 H 9.793123 8.846767 4.630079 11.020844 10.172423 21 22 23 24 25 21 C 0.000000 22 C 6.881907 0.000000 23 C 5.063881 8.855660 0.000000 24 C 7.827613 2.538461 9.809947 0.000000 25 C 2.090980 7.665365 5.625299 7.948189 0.000000 26 C 8.869143 3.026384 11.110375 1.403718 9.062883 27 C 7.996316 3.776908 9.773102 1.403218 7.763325 28 C 9.908417 4.409871 12.216131 2.425840 9.888834 29 C 9.132396 4.958866 11.008129 2.426748 8.707874 30 C 10.032656 5.218558 12.175432 2.803577 9.731563 31 C 11.259252 6.623473 13.446251 4.232192 10.808397 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200938 3.826939 6.131359 4.664269 3.871316 34 H 2.646437 4.615836 5.108658 6.064870 4.137499 35 H 6.403971 4.873247 5.722727 4.902778 6.523931 36 H 6.147268 5.781240 4.315747 6.398496 6.582058 37 H 7.005554 4.632298 5.935099 5.352406 7.591964 38 H 3.674879 5.668583 5.125127 5.630427 3.138569 39 H 4.680241 7.284717 3.372950 7.430686 4.273570 40 H 5.044405 8.517358 2.162736 9.989481 6.329239 41 H 5.767357 9.439580 2.145524 9.847001 5.532920 42 H 1.081130 6.952302 5.157145 8.219124 3.150568 43 H 7.618050 1.080610 9.826926 2.948440 8.470737 44 H 3.136696 8.482504 6.216929 8.509209 1.081487 45 H 9.018283 2.729623 11.352685 2.165551 9.438744 46 H 7.395785 4.042901 8.870585 2.147512 7.057116 47 H 10.758841 5.069039 13.205105 3.408739 10.799479 48 H 9.461163 5.900689 11.162479 3.409931 8.811371 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143536 8.076899 7.522892 8.394714 33 H 5.737288 4.985686 6.842651 6.223796 7.057522 34 H 7.087445 6.531966 8.309356 7.839571 8.647159 35 H 6.243200 4.689271 7.183878 5.876912 7.031763 36 H 7.694166 6.366676 8.754322 7.608195 8.721877 37 H 6.515630 5.540877 7.612557 6.793044 7.738462 38 H 6.950318 5.295606 7.808295 6.372791 7.561274 39 H 8.816594 7.037912 9.704907 8.114781 9.397447 40 H 11.155677 10.252740 12.394144 11.584670 12.596347 41 H 11.226108 9.504227 12.161908 10.585112 11.875159 42 H 9.192569 8.547955 10.312001 9.739875 10.566374 43 H 2.918971 4.322935 4.254899 5.323125 5.299480 44 H 9.622563 8.174522 10.336523 8.997585 10.053726 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375624 3.252962 0.000000 34 H 10.008972 2.605516 1.778923 0.000000 35 H 8.273445 3.059628 4.266717 4.747886 0.000000 36 H 10.001522 2.495852 4.718873 4.526875 1.776025 37 H 9.047414 2.476030 4.855839 4.878031 1.774296 38 H 8.729636 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319926 4.529530 4.581903 3.540352 40 H 13.954414 4.494530 6.149403 4.651211 6.434443 41 H 13.020485 5.807068 6.601174 6.116758 5.550741 42 H 11.839088 4.907537 3.584445 2.546366 6.838152 43 H 6.633715 5.144525 4.666050 5.396514 5.930007 44 H 11.033594 6.968098 4.765888 5.189772 7.119255 45 H 4.581221 6.840286 5.920926 7.093384 6.713305 46 H 4.596591 5.578246 4.518449 6.038731 3.823328 47 H 2.676191 8.953781 7.720543 9.141076 8.206118 48 H 2.676153 8.052315 6.726628 8.371776 6.088295 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822067 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929042 6.135529 6.056554 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410179 7.181038 4.505612 5.348151 4.682230 43 H 6.816210 5.593053 6.662765 8.345202 9.357187 44 H 7.267648 8.338407 3.663386 4.659116 7.148414 45 H 8.007973 6.736563 7.464781 9.317938 11.190508 46 H 5.532265 4.920595 4.403349 6.025977 9.500968 47 H 9.741786 8.530470 8.831876 10.759924 13.294366 48 H 7.851336 7.199983 6.471327 8.093523 11.928972 41 42 43 44 45 41 H 0.000000 42 H 6.227505 0.000000 43 H 10.484702 7.616173 0.000000 44 H 5.801613 4.167719 9.289881 0.000000 45 H 11.662316 9.219395 2.255157 10.080929 0.000000 46 H 8.488824 8.010603 4.795827 7.443591 4.298394 47 H 13.211275 11.115135 4.702439 11.253967 2.452106 48 H 10.531208 10.157155 6.345177 8.983178 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711095534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 350 253. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 -0.000001582 -0.000001038 2 9 -0.000000033 -0.000000398 -0.000000397 3 9 -0.000000372 0.000001978 -0.000000058 4 8 -0.000000070 0.000000828 0.000000308 5 7 0.000000519 -0.000000123 0.000001204 6 7 -0.000000010 -0.000000371 -0.000000646 7 7 0.000000317 0.000000416 0.000001872 8 7 0.000000613 0.000000190 0.000002355 9 7 0.000000133 -0.000000537 0.000000050 10 6 -0.000000031 0.000000340 0.000000053 11 6 -0.000000223 -0.000000000 -0.000000820 12 6 0.000000192 -0.000000334 0.000000599 13 6 -0.000000112 0.000000757 -0.000000001 14 6 -0.000000485 0.000000675 -0.000001319 15 6 -0.000000155 -0.000000598 -0.000000776 16 6 -0.000000143 0.000000370 -0.000000173 17 6 -0.000000282 0.000001565 0.000000153 18 6 0.000000022 -0.000001064 -0.000000673 19 6 -0.000000237 0.000000777 -0.000000259 20 6 -0.000000322 0.000001977 0.000000207 21 6 0.000000568 -0.000000394 0.000001779 22 6 0.000000087 -0.000001723 -0.000001002 23 6 -0.000000298 0.000001595 -0.000000073 24 6 -0.000000007 -0.000000963 -0.000000562 25 6 0.000000595 0.000000466 0.000002426 26 6 0.000000068 -0.000001595 -0.000000691 27 6 -0.000000032 -0.000000230 -0.000000235 28 6 0.000000150 -0.000001499 -0.000000472 29 6 -0.000000065 -0.000000106 -0.000000147 30 6 0.000000063 -0.000000743 -0.000000235 31 6 0.000000122 -0.000000623 -0.000000085 32 1 -0.000000232 -0.000000325 -0.000001019 33 1 0.000000295 -0.000000666 0.000000637 34 1 0.000000253 -0.000000844 0.000000365 35 1 -0.000000483 0.000001009 -0.000001102 36 1 -0.000000573 0.000001094 -0.000001330 37 1 -0.000000601 0.000000450 -0.000001902 38 1 0.000000080 0.000000863 0.000000881 39 1 -0.000000247 0.000001863 0.000000375 40 1 -0.000000199 0.000000467 -0.000000409 41 1 -0.000000394 0.000002612 0.000000341 42 1 0.000000537 -0.000000809 0.000001597 43 1 0.000000139 -0.000002335 -0.000001044 44 1 0.000000595 0.000000957 0.000002875 45 1 0.000000177 -0.000002169 -0.000000890 46 1 -0.000000095 0.000000283 -0.000000197 47 1 0.000000217 -0.000001981 -0.000000607 48 1 -0.000000057 0.000000481 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002875 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000022 Search for a local minimum. Step number 52 out of a maximum of 288 All quantities 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 52 DE= 1.18D-11 DEPred=-2.62D-11 R=-4.51D-01 Trust test=-4.51D-01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00105 0.00208 0.00292 0.00338 0.00504 Eigenvalues --- 0.00624 0.00935 0.01254 0.01496 0.01540 Eigenvalues --- 0.01767 0.01823 0.01954 0.02034 0.02052 Eigenvalues --- 0.02117 0.02124 0.02158 0.02167 0.02170 Eigenvalues --- 0.02184 0.02189 0.02201 0.02213 0.02230 Eigenvalues --- 0.02237 0.02263 0.02270 0.02282 0.02459 Eigenvalues --- 0.02500 0.02765 0.02917 0.04142 0.04588 Eigenvalues --- 0.04855 0.04930 0.05368 0.05478 0.05571 Eigenvalues --- 0.05611 0.05759 0.06376 0.06753 0.07227 Eigenvalues --- 0.07549 0.08516 0.08630 0.09599 0.12470 Eigenvalues --- 0.15276 0.15366 0.15795 0.15992 0.15996 Eigenvalues --- 0.16002 0.16003 0.16003 0.16005 0.16007 Eigenvalues --- 0.16012 0.16021 0.16073 0.16612 0.17611 Eigenvalues --- 0.18233 0.19812 0.20644 0.22064 0.22343 Eigenvalues --- 0.22963 0.23177 0.23402 0.23516 0.23698 Eigenvalues --- 0.24002 0.24219 0.24609 0.24841 0.24965 Eigenvalues --- 0.25042 0.25074 0.25320 0.25442 0.25811 Eigenvalues --- 0.26189 0.27459 0.28508 0.29490 0.30509 Eigenvalues --- 0.31723 0.32417 0.33734 0.34453 0.34463 Eigenvalues --- 0.34629 0.34667 0.34873 0.34930 0.35383 Eigenvalues --- 0.35416 0.35432 0.35460 0.35499 0.35550 Eigenvalues --- 0.35585 0.35726 0.35816 0.35846 0.35883 Eigenvalues --- 0.36061 0.41275 0.41514 0.42042 0.42233 Eigenvalues --- 0.43155 0.44163 0.45121 0.45194 0.46242 Eigenvalues --- 0.46547 0.47062 0.47172 0.47453 0.47784 Eigenvalues --- 0.47947 0.48135 0.48795 0.49350 0.51752 Eigenvalues --- 0.53578 0.54577 0.55171 0.56989 0.58430 Eigenvalues --- 0.61344 0.63589 1.25603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-6.89409027D-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: 0.75788 0.24212 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 -0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 -0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 -0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 -0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 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0.00000 3.14087 D98 -0.00235 -0.00000 -0.00000 0.00000 -0.00000 -0.00235 D99 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 D100 3.13776 -0.00000 -0.00000 0.00000 -0.00000 3.13776 D101 -3.13727 -0.00000 0.00000 -0.00000 0.00000 -3.13727 D102 0.00979 0.00000 0.00000 -0.00000 0.00000 0.00979 D103 0.00347 -0.00000 0.00000 -0.00000 0.00000 0.00347 D104 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D105 3.13798 -0.00000 -0.00000 0.00000 -0.00000 3.13798 D106 -0.00158 0.00000 -0.00000 0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D108 3.14084 0.00000 -0.00000 0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13437 -0.00000 -0.00000 -0.00000 -0.00000 3.13437 D112 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 -0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.108865D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595306 2.560098 2 9 0 -3.572668 -1.272254 1.666716 3 9 0 -6.950208 -1.307321 -1.571068 4 8 0 -0.926174 0.488285 -1.189493 5 7 0 -2.337242 2.045233 0.855961 6 7 0 1.552297 -0.731094 0.280556 7 7 0 -2.056182 2.825215 -0.211353 8 7 0 -3.813782 3.660742 0.926652 9 7 0 8.536333 1.812218 -1.368955 10 6 0 -1.598768 -0.113591 -0.111401 11 6 0 -0.842050 -1.436833 0.230532 12 6 0 -1.565810 0.843143 1.104093 13 6 0 -3.049143 -0.441385 -0.492667 14 6 0 -0.675954 -2.318600 -1.010140 15 6 0 0.497081 -1.198522 0.876668 16 6 0 -3.964459 -0.998945 0.401762 17 6 0 -3.519977 -0.193052 -1.784363 18 6 0 2.634596 -0.650796 1.128935 19 6 0 -5.275869 -1.299029 0.071126 20 6 0 -4.827798 -0.476994 -2.166570 21 6 0 -3.386770 2.555515 1.518539 22 6 0 2.388949 -1.078352 2.411133 23 6 0 -5.685241 -1.026161 -1.225823 24 6 0 3.909275 -0.131163 0.612461 25 6 0 -2.971898 3.777370 -0.126803 26 6 0 5.071610 -0.109693 1.399189 27 6 0 3.974869 0.359435 -0.700563 28 6 0 6.261750 0.388705 0.895837 29 6 0 5.160106 0.859902 -1.215741 30 6 0 6.313197 0.878179 -0.418285 31 6 0 7.538592 1.392822 -0.942205 32 1 0 -1.464042 -1.965963 0.958900 33 1 0 -0.528802 1.131599 1.293854 34 1 0 -1.974403 0.369038 1.996209 35 1 0 -0.042107 -1.822169 -1.746418 36 1 0 -1.646869 -2.529396 -1.465640 37 1 0 -0.212390 -3.269222 -0.733911 38 1 0 -1.187106 1.430081 -1.201683 39 1 0 -2.826934 0.228605 -2.503491 40 1 0 -5.949625 -1.729864 0.802066 41 1 0 -5.179905 -0.279702 -3.172796 42 1 0 -3.793315 2.101918 2.411743 43 1 0 3.058311 -1.114286 3.258708 44 1 0 -3.024267 4.579914 -0.849849 45 1 0 5.054338 -0.489688 2.415209 46 1 0 3.078604 0.343197 -1.310240 47 1 0 7.153837 0.399512 1.512851 48 1 0 5.198801 1.238001 -2.231857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610429 4.273331 6.297522 0.000000 5 N 5.076683 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336624 8.720845 3.129017 4.813272 7 N 5.930684 4.755641 6.548142 2.773971 1.351490 8 N 7.158662 4.994024 6.384154 4.783391 2.189757 9 N 9.352237 12.859128 15.798903 9.556362 11.101314 10 C 3.861746 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673153 2.969667 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916888 4.080606 6.379937 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231484 1.352149 3.591915 3.738332 3.481544 17 C 6.260154 3.616268 3.612973 2.746981 3.657881 18 C 2.537916 6.261433 9.979455 4.399057 5.662355 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658347 21 C 5.961508 3.835144 6.096332 4.202548 1.341979 22 C 1.712090 6.011042 10.155304 5.138960 5.874710 23 C 7.499629 3.590308 1.341039 4.994355 4.997638 24 C 3.978994 7.641532 11.139099 5.197338 6.619287 25 C 7.073817 5.392248 6.615659 4.016513 2.090194 26 C 4.702538 8.726205 12.441095 6.559898 7.734978 27 C 4.976473 8.076616 11.085718 4.927056 6.716206 28 C 6.077493 10.003440 13.546880 7.484970 8.757187 29 C 6.293999 9.440126 12.307835 6.097671 7.868111 30 C 6.766618 10.329661 13.491598 7.290766 8.821327 31 C 8.191202 11.720460 14.751663 8.516549 10.059380 32 H 2.768308 2.329923 6.077217 3.305788 4.106430 33 H 3.272558 3.896493 7.442484 2.595914 2.072904 34 H 3.416604 2.314488 6.347777 3.355846 2.059476 35 H 4.387104 4.941331 6.929478 2.535733 5.195846 36 H 4.784283 3.885970 5.443343 3.114813 5.176260 37 H 3.821650 4.587195 7.067395 3.851740 5.940212 38 H 5.206644 4.606651 6.390866 0.977350 2.436210 39 H 6.469806 4.494366 4.497763 2.325277 3.850436 40 H 6.940888 2.570400 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451325 42 H 5.869990 3.462482 6.119776 4.877828 2.131624 43 H 2.446470 6.821236 11.114605 6.183110 6.698338 44 H 8.006802 6.393881 7.112855 4.610724 3.131517 45 H 4.433280 8.694704 12.675490 7.051017 7.968220 46 H 4.908832 7.464004 10.167070 4.009225 6.076244 47 H 6.775794 10.857089 14.537810 8.520395 9.655076 48 H 7.117698 9.921639 12.430355 6.258108 8.184020 6 7 8 9 10 6 N 0.000000 7 N 5.090229 0.000000 8 N 6.964227 2.254399 0.000000 9 N 7.613547 10.703625 12.696936 0.000000 10 C 3.234833 2.975869 4.497714 10.392808 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588736 2.428883 3.608840 10.445496 1.547208 13 C 4.674938 3.425753 4.407560 11.835111 1.535057 14 C 3.025090 5.385343 7.024931 10.102407 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524584 4.317595 4.691576 12.934755 2.577534 17 C 5.502848 3.704995 4.720980 12.228994 2.548756 18 C 1.377523 5.990195 7.759630 6.865595 4.443917 19 C 6.854944 5.239806 5.241083 14.231325 3.867771 20 C 6.838026 4.733847 5.264704 13.582220 3.844791 21 C 6.060428 2.199029 1.324460 12.290261 3.602470 22 C 2.315154 6.471048 7.945852 7.773982 4.816205 23 C 7.398526 5.388164 5.486581 14.502760 4.332895 24 C 2.454675 6.708615 8.609464 5.395591 5.555432 25 C 6.400041 1.323738 1.353564 11.740704 4.126173 26 C 3.744736 7.874830 9.663832 4.833288 6.839286 27 C 2.832085 6.533986 8.614495 4.833662 5.624615 28 C 4.879700 8.737874 10.593560 3.511325 7.940691 29 C 4.217400 7.546262 9.641847 3.511309 6.917342 30 C 5.073885 8.595364 10.588069 2.592014 7.979785 31 C 6.468531 9.728596 11.726571 1.163399 9.297895 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971089 2.732558 4.162030 9.472617 2.161034 34 H 4.073251 3.303456 3.919512 11.130260 2.194551 35 H 2.800213 5.292552 7.171691 9.324210 2.831203 36 H 4.064203 5.514765 6.981144 11.070527 2.769908 37 H 3.253514 6.388646 7.984478 10.137281 3.502509 38 H 3.791047 1.918969 4.050318 9.732383 1.934193 39 H 5.277272 3.548287 4.951698 11.529044 2.710643 40 H 7.586062 6.077389 5.799653 15.069926 4.730404 41 H 7.579706 5.307382 5.847980 13.991611 4.714263 42 H 6.414319 3.228223 2.153102 12.899529 4.011331 43 H 3.359212 7.329327 8.687061 7.745220 5.835016 44 H 7.101377 2.103291 2.150387 11.898617 4.960478 45 H 4.108445 8.273265 9.903809 5.634089 7.126642 46 H 2.452416 5.808098 7.969616 5.652281 4.850121 47 H 5.845860 9.678914 11.457221 3.494545 8.916814 48 H 4.846292 7.696523 9.852537 3.494774 7.247763 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458238 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587006 6.197631 4.757831 2.438891 23 C 5.074063 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582789 7.052455 5.333108 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711954 8.344804 6.612005 4.731267 27 C 5.224579 5.847212 7.072572 5.375672 4.124305 28 C 7.364726 7.843506 9.450382 7.687261 5.979219 29 C 6.587304 7.114763 8.343137 6.648664 5.509908 30 C 7.548364 8.024813 9.455167 7.708301 6.310055 31 C 8.922859 9.347707 10.754837 9.014323 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466706 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931638 6.400641 5.626443 43 H 4.948404 5.464100 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034048 7.289016 6.983629 45 H 6.359032 6.879087 8.609558 6.922007 4.861908 46 H 4.573184 5.258283 6.231635 4.612150 3.718027 47 H 8.303657 8.740489 10.432163 8.663674 6.875380 48 H 7.050530 7.552777 8.594981 6.975295 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299015 6.832941 4.530034 4.985248 22 C 6.664058 7.300777 1.373746 8.017092 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806560 1.470228 9.274903 9.174915 25 C 4.906908 4.337298 7.253848 5.578288 5.069974 26 C 9.134340 9.162822 2.510949 10.499932 10.528430 27 C 8.129775 7.592929 2.482733 9.429854 8.963021 28 C 10.331749 10.158941 3.780362 11.689535 11.537151 29 C 9.451418 8.762184 3.762700 10.734364 10.121739 30 C 10.479803 9.985239 4.273612 11.801957 11.358467 31 C 11.825691 11.203400 5.702207 13.133290 12.566738 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139901 4.491909 3.634724 5.471532 5.748346 34 H 2.893779 4.122798 4.799490 4.169900 5.117261 35 H 4.547222 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347140 4.128570 3.849931 37 H 4.530114 4.637499 4.293213 5.492592 5.581312 38 H 4.023045 2.901097 4.936319 5.077999 4.221681 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699278 4.790501 7.109225 4.386672 5.355548 43 H 7.582528 8.339970 2.220425 8.924873 9.593253 44 H 5.794321 4.888788 7.956045 6.362380 5.528001 45 H 9.254837 9.552135 2.745106 10.623697 10.892635 46 H 7.371366 6.637291 2.671093 8.625677 7.994825 47 H 11.260849 11.187183 4.655543 12.627795 12.564474 48 H 9.793121 8.846765 4.630079 11.020842 10.172422 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 5.063882 8.855660 0.000000 24 C 7.827611 2.538461 9.809947 0.000000 25 C 2.090980 7.665366 5.625300 7.948187 0.000000 26 C 8.869147 3.026384 11.110375 1.403718 9.062887 27 C 7.996306 3.776907 9.773100 1.403218 7.763314 28 C 9.908419 4.409871 12.216132 2.425840 9.888837 29 C 9.132387 4.958866 11.008128 2.426748 8.707864 30 C 10.032652 5.218558 12.175432 2.803577 9.731560 31 C 11.259248 6.623473 13.446251 4.232192 10.808392 32 H 4.945083 4.212170 4.845076 5.688501 6.036411 33 H 3.200938 3.826939 6.131359 4.664267 3.871316 34 H 2.646437 4.615836 5.108658 6.064869 4.137499 35 H 6.403971 4.873247 5.722727 4.902778 6.523930 36 H 6.147268 5.781239 4.315748 6.398497 6.582058 37 H 7.005554 4.632298 5.935099 5.352406 7.591964 38 H 3.674878 5.668584 5.125127 5.630426 3.138569 39 H 4.680241 7.284718 3.372950 7.430687 4.273570 40 H 5.044406 8.517358 2.162736 9.989480 6.329240 41 H 5.767358 9.439580 2.145524 9.847002 5.532921 42 H 1.081130 6.952302 5.157145 8.219122 3.150568 43 H 7.618051 1.080610 9.826926 2.948440 8.470738 44 H 3.136696 8.482505 6.216930 8.509207 1.081487 45 H 9.018293 2.729623 11.352686 2.165551 9.438754 46 H 7.395770 4.042900 8.870584 2.147512 7.057099 47 H 10.758847 5.069039 13.205106 3.408739 10.799486 48 H 9.461149 5.900688 11.162478 3.409931 8.811354 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143536 8.076899 7.522892 8.394714 33 H 5.737291 4.985678 6.842653 6.223789 7.057520 34 H 7.087448 6.531961 8.309358 7.839565 8.647157 35 H 6.243198 4.689275 7.183877 5.876916 7.031764 36 H 7.694164 6.366680 8.754321 7.608199 8.721878 37 H 6.515626 5.540884 7.612555 6.793050 7.738464 38 H 6.950321 5.295601 7.808297 6.372786 7.561273 39 H 8.816595 7.037911 9.704908 8.114779 9.397448 40 H 11.155677 10.252738 12.394144 11.584669 12.596347 41 H 11.226109 9.504226 12.161909 10.585112 11.875160 42 H 9.192572 8.547946 10.312003 9.739866 10.566371 43 H 2.918971 4.322934 4.254899 5.323124 5.299479 44 H 9.622568 8.174511 10.336526 8.997574 10.053722 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375621 3.252962 0.000000 34 H 10.008970 2.605516 1.778923 0.000000 35 H 8.273447 3.059628 4.266717 4.747886 0.000000 36 H 10.001523 2.495852 4.718873 4.526875 1.776025 37 H 9.047417 2.476030 4.855839 4.878031 1.774296 38 H 8.729635 4.034592 2.598107 3.460081 3.490687 39 H 10.546902 4.319926 4.529530 4.581903 3.540352 40 H 13.954413 4.494530 6.149403 4.651210 6.434443 41 H 13.020486 5.807068 6.601174 6.116758 5.550741 42 H 11.839084 4.907537 3.584445 2.546366 6.838152 43 H 6.633715 5.144525 4.666050 5.396514 5.930007 44 H 11.033589 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840285 5.920934 7.093390 6.713301 46 H 4.596591 5.578248 4.518435 6.038721 3.823336 47 H 2.676191 8.953780 7.720548 9.141080 8.206115 48 H 2.676153 8.052316 6.726618 8.371768 6.088301 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929042 6.135529 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410179 7.181038 4.505612 5.348151 4.682230 43 H 6.816210 5.593053 6.662766 8.345202 9.357186 44 H 7.267648 8.338407 3.663386 4.659116 7.148415 45 H 8.007969 6.736556 7.464787 9.317940 11.190509 46 H 5.532272 4.920606 4.403338 6.025974 9.500965 47 H 9.741783 8.530466 8.831880 10.759927 13.294367 48 H 7.851342 7.199992 6.471318 8.093521 11.928970 41 42 43 44 45 41 H 0.000000 42 H 6.227505 0.000000 43 H 10.484702 7.616173 0.000000 44 H 5.801614 4.167719 9.289882 0.000000 45 H 11.662317 9.219404 2.255158 10.080939 0.000000 46 H 8.488822 8.010589 4.795826 7.443573 4.298394 47 H 13.211277 11.115141 4.702440 11.253974 2.452106 48 H 10.531207 10.157142 6.345176 8.983161 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711378778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2025 888. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2025 888. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000042 -0.000001583 -0.000000983 2 9 -0.000000030 -0.000000408 -0.000000375 3 9 -0.000000342 0.000001983 -0.000000047 4 8 -0.000000086 0.000000843 0.000000306 5 7 0.000000691 -0.000000068 0.000000944 6 7 0.000000182 -0.000000321 -0.000000658 7 7 0.000000194 0.000000365 0.000002068 8 7 0.000000514 0.000000367 0.000002282 9 7 0.000000120 -0.000000549 0.000000054 10 6 -0.000000008 0.000000393 0.000000062 11 6 -0.000000252 -0.000000013 -0.000000876 12 6 0.000000120 -0.000000235 0.000000615 13 6 -0.000000067 0.000000763 -0.000000026 14 6 -0.000000484 0.000000655 -0.000001326 15 6 -0.000000221 -0.000000633 -0.000000726 16 6 -0.000000169 0.000000345 -0.000000122 17 6 -0.000000343 0.000001571 0.000000088 18 6 0.000000040 -0.000001070 -0.000000602 19 6 -0.000000272 0.000000771 -0.000000287 20 6 -0.000000322 0.000001967 0.000000249 21 6 0.000000625 -0.000000523 0.000001831 22 6 0.000000101 -0.000001681 -0.000001131 23 6 -0.000000284 0.000001612 -0.000000122 24 6 -0.000000049 -0.000000976 -0.000000560 25 6 0.000000710 0.000000362 0.000002399 26 6 -0.000000072 -0.000001591 -0.000000731 27 6 -0.000000051 -0.000000298 -0.000000125 28 6 0.000000133 -0.000001556 -0.000000259 29 6 -0.000000258 -0.000000147 -0.000000270 30 6 -0.000000004 -0.000000775 -0.000000209 31 6 0.000000388 -0.000000509 -0.000000196 32 1 -0.000000243 -0.000000336 -0.000001001 33 1 0.000000299 -0.000000686 0.000000636 34 1 0.000000253 -0.000000871 0.000000380 35 1 -0.000000474 0.000001024 -0.000001106 36 1 -0.000000583 0.000001096 -0.000001329 37 1 -0.000000600 0.000000449 -0.000001894 38 1 0.000000085 0.000000848 0.000000889 39 1 -0.000000242 0.000001866 0.000000387 40 1 -0.000000194 0.000000463 -0.000000404 41 1 -0.000000386 0.000002612 0.000000357 42 1 0.000000492 -0.000000833 0.000001664 43 1 0.000000102 -0.000002337 -0.000001076 44 1 0.000000579 0.000000972 0.000002883 45 1 0.000000190 -0.000002126 -0.000000894 46 1 -0.000000056 0.000000266 -0.000000211 47 1 0.000000251 -0.000001939 -0.000000600 48 1 -0.000000018 0.000000468 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002883 RMS 0.000000899 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 0.000000059 Search for a local minimum. Step number 53 out of a maximum of 288 All quantities 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 53 DE= -1.59D-11 DEPred=-2.11D-12 R= 7.55D+00 Trust test= 7.55D+00 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00106 0.00217 0.00293 0.00335 0.00503 Eigenvalues --- 0.00629 0.00939 0.01263 0.01496 0.01538 Eigenvalues --- 0.01768 0.01825 0.01954 0.02035 0.02052 Eigenvalues --- 0.02117 0.02124 0.02158 0.02167 0.02171 Eigenvalues --- 0.02185 0.02188 0.02201 0.02213 0.02230 Eigenvalues --- 0.02237 0.02263 0.02270 0.02281 0.02460 Eigenvalues --- 0.02500 0.02769 0.02920 0.04151 0.04569 Eigenvalues --- 0.04841 0.04930 0.05354 0.05467 0.05564 Eigenvalues --- 0.05605 0.05759 0.06375 0.06773 0.07230 Eigenvalues --- 0.07540 0.08523 0.08623 0.09607 0.12436 Eigenvalues --- 0.15269 0.15283 0.15793 0.15992 0.15996 Eigenvalues --- 0.16002 0.16003 0.16004 0.16006 0.16008 Eigenvalues --- 0.16014 0.16021 0.16067 0.16592 0.17611 Eigenvalues --- 0.18195 0.19777 0.20755 0.22062 0.22330 Eigenvalues --- 0.22963 0.23168 0.23396 0.23517 0.23651 Eigenvalues --- 0.24000 0.24200 0.24612 0.24819 0.24962 Eigenvalues --- 0.25042 0.25073 0.25314 0.25431 0.25810 Eigenvalues --- 0.26104 0.27441 0.28506 0.29468 0.30524 Eigenvalues --- 0.31756 0.32421 0.33733 0.34452 0.34464 Eigenvalues --- 0.34621 0.34656 0.34851 0.34930 0.35385 Eigenvalues --- 0.35415 0.35433 0.35462 0.35499 0.35550 Eigenvalues --- 0.35585 0.35720 0.35816 0.35847 0.35902 Eigenvalues --- 0.36052 0.41275 0.41507 0.42092 0.42233 Eigenvalues --- 0.43154 0.44181 0.45124 0.45193 0.46250 Eigenvalues --- 0.46543 0.47069 0.47165 0.47459 0.47792 Eigenvalues --- 0.47951 0.48135 0.48799 0.49354 0.51740 Eigenvalues --- 0.53613 0.54567 0.55170 0.56987 0.58426 Eigenvalues --- 0.61334 0.63590 1.25603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-3.98852165D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30247 0.69753 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 -0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 -0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 -0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 -0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 0.00000 -0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 -0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 -0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 -0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 -0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 -0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 -0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 -0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 -0.00000 0.00000 -0.00000 2.04371 R43 2.61725 0.00000 -0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 -0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 -0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 -0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 -0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A4 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 0.00000 -0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 -0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 -0.00000 0.00000 0.00000 1.90443 A11 1.93151 -0.00000 -0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 0.00000 -0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 -0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 -0.00000 -0.00000 0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 -0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 -0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 -0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 -0.00000 0.00000 0.00000 1.87690 A24 1.89632 -0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 -0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 -0.00000 0.00000 2.14799 A28 2.10610 0.00000 -0.00000 0.00000 0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 -0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 -0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 -0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 0.00000 -0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 0.00000 -0.00000 0.00000 0.00000 2.04180 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 -0.00000 0.00000 0.00000 2.09197 A45 2.00005 0.00000 -0.00000 0.00000 -0.00000 2.00005 A46 2.07766 -0.00000 -0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 0.00000 -0.00000 0.00000 0.00000 2.12408 A51 2.06651 0.00000 -0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 0.00000 -0.00000 0.00000 0.00000 2.14416 A56 2.21190 0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 -0.00000 0.00000 0.00000 1.92297 A58 2.10571 -0.00000 -0.00000 -0.00000 -0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 0.00000 2.25449 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 -0.00000 -0.00000 0.00000 0.00000 2.08493 A62 2.12926 0.00000 -0.00000 0.00000 0.00000 2.12926 A63 2.12519 -0.00000 0.00000 0.00000 0.00000 2.12519 A64 2.08611 -0.00000 -0.00000 -0.00000 -0.00000 2.08611 A65 2.07189 0.00000 -0.00000 0.00000 -0.00000 2.07189 A66 2.00203 0.00000 -0.00000 0.00000 0.00000 2.00203 A67 2.12300 0.00000 -0.00000 0.00000 0.00000 2.12300 A68 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 0.00000 -0.00000 0.00000 0.00000 2.10989 A70 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A71 2.07155 -0.00000 -0.00000 -0.00000 -0.00000 2.07155 A72 2.11072 0.00000 -0.00000 0.00000 0.00000 2.11072 A73 2.07413 0.00000 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-3.14078 -0.00000 -0.00000 0.00000 0.00000 -3.14078 D26 0.00736 -0.00000 -0.00000 -0.00000 -0.00000 0.00736 D27 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00823 0.00000 0.00000 -0.00000 0.00000 -0.00823 D29 3.13828 0.00000 0.00000 -0.00000 0.00000 3.13828 D30 -0.92512 -0.00000 -0.00000 0.00000 -0.00000 -0.92512 D31 1.24543 0.00000 -0.00000 0.00000 -0.00000 1.24543 D32 -2.98993 -0.00000 -0.00000 0.00000 -0.00000 -2.98993 D33 -2.99522 -0.00000 -0.00000 0.00000 -0.00000 -2.99522 D34 -0.82468 -0.00000 -0.00000 -0.00000 -0.00000 -0.82468 D35 1.22314 -0.00000 -0.00000 0.00000 -0.00000 1.22314 D36 1.17134 -0.00000 -0.00000 0.00000 -0.00000 1.17134 D37 -2.94130 0.00000 -0.00000 0.00000 -0.00000 -2.94130 D38 -0.89348 -0.00000 -0.00000 0.00000 -0.00000 -0.89348 D39 1.15900 -0.00000 0.00000 -0.00000 -0.00000 1.15900 D40 -0.92547 -0.00000 0.00000 -0.00000 -0.00000 -0.92547 D41 -3.02598 0.00000 0.00000 -0.00000 -0.00000 -3.02598 D42 -3.07281 -0.00000 0.00000 -0.00000 -0.00000 -3.07282 D43 1.12590 -0.00000 0.00000 -0.00000 -0.00000 1.12590 D44 -0.97461 0.00000 0.00000 -0.00000 -0.00000 -0.97461 D45 -0.96650 -0.00000 0.00000 -0.00000 -0.00000 -0.96650 D46 -3.05097 -0.00000 0.00000 -0.00000 -0.00000 -3.05097 D47 1.13171 0.00000 0.00000 -0.00000 -0.00000 1.13171 D48 -3.09827 -0.00000 0.00000 -0.00000 -0.00000 -3.09828 D49 0.04798 -0.00000 0.00000 -0.00000 -0.00000 0.04798 D50 1.12400 -0.00000 0.00000 -0.00000 -0.00000 1.12400 D51 -2.01293 -0.00000 -0.00000 -0.00000 -0.00000 -2.01293 D52 -0.98887 0.00000 -0.00000 -0.00000 -0.00000 -0.98887 D53 2.15738 0.00000 -0.00000 -0.00000 -0.00000 2.15738 D54 1.12337 -0.00000 -0.00000 -0.00000 -0.00000 1.12337 D55 -0.97954 -0.00000 -0.00000 -0.00000 -0.00000 -0.97954 D56 -3.06759 -0.00000 -0.00000 -0.00000 -0.00000 -3.06759 D57 -1.07617 0.00000 0.00000 -0.00000 -0.00000 -1.07617 D58 3.10410 0.00000 0.00000 -0.00000 -0.00000 3.10410 D59 1.01605 0.00000 0.00000 -0.00000 -0.00000 1.01605 D60 -3.12209 -0.00000 -0.00000 -0.00000 -0.00000 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0.00365 D79 0.00206 -0.00000 -0.00000 -0.00000 -0.00000 0.00206 D80 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D81 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14095 -0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D83 3.13217 0.00000 0.00000 -0.00000 -0.00000 3.13217 D84 -0.00792 0.00000 -0.00000 -0.00000 -0.00000 -0.00792 D85 0.00080 0.00000 -0.00000 -0.00000 -0.00000 0.00080 D86 -3.13714 -0.00000 -0.00000 -0.00000 -0.00000 -3.13714 D87 3.13896 0.00000 0.00000 -0.00000 0.00000 3.13896 D88 0.00102 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D89 -3.06416 -0.00000 -0.00001 -0.00000 -0.00001 -3.06417 D90 0.07829 -0.00000 -0.00001 -0.00000 -0.00001 0.07828 D91 0.08100 -0.00000 -0.00001 -0.00000 -0.00001 0.08099 D92 -3.05973 -0.00000 -0.00001 -0.00000 -0.00001 -3.05974 D93 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D94 0.00178 0.00000 -0.00000 0.00000 0.00000 0.00178 D95 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D96 -3.13975 0.00000 -0.00000 0.00000 0.00000 -3.13975 D97 3.14087 0.00000 -0.00000 0.00000 0.00000 3.14087 D98 -0.00235 0.00000 0.00000 -0.00000 0.00000 -0.00235 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13776 0.00000 0.00000 -0.00000 -0.00000 3.13776 D101 -3.13727 0.00000 -0.00000 -0.00000 -0.00000 -3.13727 D102 0.00979 -0.00000 -0.00000 0.00000 -0.00000 0.00979 D103 0.00347 0.00000 -0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 -0.00000 0.00000 -0.00000 -3.13265 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D106 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 -0.00000 0.00000 3.13437 D112 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 -0.00000 0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.942358D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595306 2.560097 2 9 0 -3.572668 -1.272256 1.666715 3 9 0 -6.950208 -1.307321 -1.571070 4 8 0 -0.926174 0.488287 -1.189492 5 7 0 -2.337242 2.045232 0.855963 6 7 0 1.552297 -0.731094 0.280555 7 7 0 -2.056182 2.825215 -0.211351 8 7 0 -3.813782 3.660742 0.926654 9 7 0 8.536334 1.812217 -1.368957 10 6 0 -1.598768 -0.113591 -0.111401 11 6 0 -0.842050 -1.436832 0.230532 12 6 0 -1.565811 0.843142 1.104095 13 6 0 -3.049143 -0.441384 -0.492667 14 6 0 -0.675953 -2.318599 -1.010141 15 6 0 0.497081 -1.198522 0.876668 16 6 0 -3.964459 -0.998945 0.401762 17 6 0 -3.519977 -0.193051 -1.784362 18 6 0 2.634596 -0.650796 1.128935 19 6 0 -5.275869 -1.299030 0.071125 20 6 0 -4.827798 -0.476992 -2.166570 21 6 0 -3.386771 2.555514 1.518541 22 6 0 2.388949 -1.078352 2.411133 23 6 0 -5.685241 -1.026161 -1.225824 24 6 0 3.909275 -0.131163 0.612460 25 6 0 -2.971897 3.777371 -0.126800 26 6 0 5.071608 -0.109686 1.399191 27 6 0 3.974870 0.359427 -0.700566 28 6 0 6.261748 0.388711 0.895839 29 6 0 5.160108 0.859894 -1.215744 30 6 0 6.313197 0.878178 -0.418286 31 6 0 7.538592 1.392820 -0.942206 32 1 0 -1.464042 -1.965964 0.958899 33 1 0 -0.528802 1.131598 1.293856 34 1 0 -1.974405 0.369037 1.996210 35 1 0 -0.042107 -1.822167 -1.746420 36 1 0 -1.646868 -2.529395 -1.465642 37 1 0 -0.212389 -3.269220 -0.733914 38 1 0 -1.187106 1.430083 -1.201681 39 1 0 -2.826934 0.228607 -2.503491 40 1 0 -5.949625 -1.729865 0.802064 41 1 0 -5.179905 -0.279699 -3.172796 42 1 0 -3.793316 2.101917 2.411744 43 1 0 3.058311 -1.114287 3.258707 44 1 0 -3.024266 4.579915 -0.849846 45 1 0 5.054335 -0.489676 2.415213 46 1 0 3.078607 0.343184 -1.310244 47 1 0 7.153835 0.399523 1.512855 48 1 0 5.198804 1.237988 -2.231863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610429 4.273331 6.297522 0.000000 5 N 5.076682 3.631711 6.197544 2.932418 0.000000 6 N 2.562273 5.336624 8.720845 3.129017 4.813273 7 N 5.930683 4.755642 6.548143 2.773970 1.351490 8 N 7.158661 4.994026 6.384155 4.783390 2.189758 9 N 9.352238 12.859129 15.798902 9.556362 11.101316 10 C 3.861746 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673152 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916888 4.080606 6.379937 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231484 1.352149 3.591915 3.738332 3.481544 17 C 6.260154 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261433 9.979455 4.399057 5.662355 19 C 6.538939 2.333992 2.345268 4.868624 4.520574 20 C 7.406453 4.111189 2.355565 4.136317 4.658347 21 C 5.961508 3.835145 6.096332 4.202548 1.341979 22 C 1.712090 6.011042 10.155305 5.138959 5.874710 23 C 7.499629 3.590308 1.341039 4.994356 4.997638 24 C 3.978994 7.641532 11.139099 5.197338 6.619287 25 C 7.073816 5.392249 6.615660 4.016512 2.090194 26 C 4.702538 8.726204 12.441094 6.559897 7.734974 27 C 4.976473 8.076617 11.085719 4.927057 6.716211 28 C 6.077493 10.003439 13.546879 7.484968 8.757185 29 C 6.293999 9.440127 12.307835 6.097672 7.868116 30 C 6.766618 10.329662 13.491598 7.290766 8.821328 31 C 8.191202 11.720461 14.751663 8.516549 10.059381 32 H 2.768308 2.329923 6.077217 3.305788 4.106430 33 H 3.272557 3.896493 7.442484 2.595914 2.072904 34 H 3.416604 2.314488 6.347777 3.355846 2.059477 35 H 4.387105 4.941331 6.929478 2.535732 5.195846 36 H 4.784283 3.885969 5.443343 3.114813 5.176260 37 H 3.821651 4.587195 7.067395 3.851740 5.940212 38 H 5.206643 4.606651 6.390866 0.977350 2.436210 39 H 6.469806 4.494366 4.497763 2.325277 3.850435 40 H 6.940888 2.570400 2.609880 5.841366 5.225283 41 H 8.361933 5.195118 2.599135 4.755789 5.451325 42 H 5.869990 3.462484 6.119777 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183109 6.698338 44 H 8.006801 6.393882 7.112856 4.610723 3.131517 45 H 4.433281 8.694703 12.675490 7.051015 7.968214 46 H 4.908832 7.464007 10.167071 4.009228 6.076252 47 H 6.775795 10.857089 14.537810 8.520393 9.655071 48 H 7.117698 9.921640 12.430355 6.258110 8.184027 6 7 8 9 10 6 N 0.000000 7 N 5.090229 0.000000 8 N 6.964228 2.254399 0.000000 9 N 7.613547 10.703626 12.696938 0.000000 10 C 3.234834 2.975869 4.497714 10.392808 0.000000 11 C 2.496691 4.453586 5.941468 10.053296 1.562213 12 C 3.588737 2.428883 3.608840 10.445497 1.547208 13 C 4.674939 3.425753 4.407560 11.835111 1.535057 14 C 3.025089 5.385343 7.024931 10.102406 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524584 4.317595 4.691578 12.934755 2.577534 17 C 5.502848 3.704995 4.720980 12.228993 2.548756 18 C 1.377523 5.990194 7.759630 6.865595 4.443917 19 C 6.854944 5.239807 5.241085 14.231325 3.867771 20 C 6.838027 4.733848 5.264704 13.582220 3.844791 21 C 6.060429 2.199029 1.324461 12.290263 3.602470 22 C 2.315154 6.471047 7.945852 7.773983 4.816205 23 C 7.398526 5.388165 5.486582 14.502760 4.332895 24 C 2.454674 6.708615 8.609464 5.395591 5.555432 25 C 6.400041 1.323738 1.353564 11.740705 4.126173 26 C 3.744736 7.874826 9.663828 4.833288 6.839285 27 C 2.832084 6.533991 8.614501 4.833662 5.624616 28 C 4.879700 8.737871 10.593557 3.511325 7.940690 29 C 4.217399 7.546266 9.641852 3.511309 6.917344 30 C 5.073885 8.595364 10.588070 2.592015 7.979785 31 C 6.468531 9.728597 11.726572 1.163399 9.297896 32 H 3.329166 4.967445 6.097716 10.940798 2.143590 33 H 2.971090 2.732558 4.162030 9.472619 2.161034 34 H 4.073252 3.303456 3.919512 11.130262 2.194551 35 H 2.800213 5.292551 7.171690 9.324208 2.831203 36 H 4.064203 5.514764 6.981145 11.070526 2.769908 37 H 3.253513 6.388645 7.984478 10.137279 3.502509 38 H 3.791047 1.918969 4.050318 9.732383 1.934193 39 H 5.277272 3.548286 4.951697 11.529043 2.710643 40 H 7.586063 6.077390 5.799655 15.069926 4.730404 41 H 7.579706 5.307382 5.847979 13.991610 4.714263 42 H 6.414320 3.228223 2.153102 12.899531 4.011331 43 H 3.359212 7.329326 8.687061 7.745220 5.835015 44 H 7.101377 2.103291 2.150387 11.898618 4.960478 45 H 4.108445 8.273258 9.903801 5.634089 7.126640 46 H 2.452416 5.808107 7.969625 5.652281 4.850125 47 H 5.845860 9.678909 11.457215 3.494545 8.916812 48 H 4.846292 7.696531 9.852546 3.494774 7.247766 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906466 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587005 6.197631 4.757831 2.438891 23 C 5.074063 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582790 7.052455 5.333107 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711952 8.344803 6.612007 4.731267 27 C 5.224578 5.847216 7.072573 5.375669 4.124305 28 C 7.364726 7.843505 9.450381 7.687261 5.979219 29 C 6.587303 7.114767 8.343138 6.648661 5.509907 30 C 7.548364 8.024814 9.455167 7.708300 6.310055 31 C 8.922859 9.347708 10.754837 9.014322 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466706 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788215 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950884 40 H 5.147800 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098079 2.873367 3.931638 6.400641 5.626443 43 H 4.948403 5.464100 7.199069 5.798117 3.498729 44 H 6.490803 4.461888 5.034048 7.289016 6.983629 45 H 6.359033 6.879082 8.609556 6.922010 4.861908 46 H 4.573183 5.258290 6.231637 4.612144 3.718026 47 H 8.303657 8.740486 10.432161 8.663675 6.875380 48 H 7.050530 7.552783 8.594982 6.975291 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770292 4.299014 6.832941 4.530035 4.985248 22 C 6.664058 7.300777 1.373746 8.017092 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806560 1.470228 9.274903 9.174915 25 C 4.906908 4.337298 7.253847 5.578289 5.069974 26 C 9.134339 9.162821 2.510949 10.499932 10.528429 27 C 8.129776 7.592930 2.482733 9.429855 8.963021 28 C 10.331748 10.158940 3.780362 11.689535 11.537150 29 C 9.451419 8.762185 3.762700 10.734365 10.121739 30 C 10.479804 9.985239 4.273612 11.801958 11.358466 31 C 11.825692 11.203400 5.702207 13.133290 12.566737 32 H 2.738177 3.859478 4.307831 3.970261 4.827055 33 H 4.139901 4.491909 3.634724 5.471532 5.748346 34 H 2.893779 4.122798 4.799491 4.169900 5.117261 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347140 4.128570 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023046 2.901098 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699279 4.790501 7.109226 4.386673 5.355547 43 H 7.582528 8.339970 2.220425 8.924873 9.593253 44 H 5.794322 4.888788 7.956044 6.362381 5.528001 45 H 9.254836 9.552133 2.745106 10.623696 10.892634 46 H 7.371368 6.637292 2.671093 8.625678 7.994826 47 H 11.260848 11.187182 4.655543 12.627794 12.564473 48 H 9.793122 8.846766 4.630079 11.020843 10.172422 21 22 23 24 25 21 C 0.000000 22 C 6.881907 0.000000 23 C 5.063882 8.855660 0.000000 24 C 7.827612 2.538461 9.809947 0.000000 25 C 2.090980 7.665365 5.625300 7.948187 0.000000 26 C 8.869144 3.026384 11.110375 1.403718 9.062882 27 C 7.996312 3.776907 9.773101 1.403218 7.763319 28 C 9.908417 4.409871 12.216131 2.425840 9.888833 29 C 9.132391 4.958866 11.008128 2.426748 8.707868 30 C 10.032653 5.218558 12.175432 2.803578 9.731560 31 C 11.259249 6.623473 13.446251 4.232193 10.808393 32 H 4.945084 4.212170 4.845077 5.688501 6.036411 33 H 3.200938 3.826939 6.131359 4.664268 3.871316 34 H 2.646437 4.615837 5.108658 6.064870 4.137499 35 H 6.403970 4.873247 5.722727 4.902778 6.523930 36 H 6.147268 5.781239 4.315747 6.398496 6.582058 37 H 7.005554 4.632298 5.935099 5.352406 7.591964 38 H 3.674878 5.668583 5.125128 5.630426 3.138568 39 H 4.680241 7.284717 3.372950 7.430687 4.273569 40 H 5.044407 8.517358 2.162736 9.989480 6.329242 41 H 5.767358 9.439580 2.145524 9.847001 5.532921 42 H 1.081130 6.952303 5.157145 8.219123 3.150568 43 H 7.618051 1.080610 9.826926 2.948440 8.470737 44 H 3.136696 8.482504 6.216931 8.509206 1.081487 45 H 9.018286 2.729623 11.352685 2.165551 9.438746 46 H 7.395779 4.042900 8.870585 2.147512 7.057109 47 H 10.758843 5.069039 13.205105 3.408739 10.799480 48 H 9.461157 5.900689 11.162478 3.409931 8.811363 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143536 8.076899 7.522891 8.394714 33 H 5.737288 4.985683 6.842651 6.223794 7.057521 34 H 7.087447 6.531965 8.309357 7.839569 8.647159 35 H 6.243199 4.689272 7.183878 5.876913 7.031763 36 H 7.694165 6.366677 8.754322 7.608196 8.721877 37 H 6.515629 5.540879 7.612556 6.793046 7.738463 38 H 6.950318 5.295604 7.808295 6.372788 7.561273 39 H 8.816594 7.037911 9.704907 8.114780 9.397447 40 H 11.155677 10.252739 12.394144 11.584669 12.596347 41 H 11.226108 9.504227 12.161908 10.585112 11.875159 42 H 9.192570 8.547951 10.312001 9.739871 10.566372 43 H 2.918971 4.322934 4.254899 5.323124 5.299480 44 H 9.622562 8.174516 10.336521 8.997578 10.053722 45 H 1.084893 3.405040 2.130237 3.875097 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375623 3.252961 0.000000 34 H 10.008972 2.605516 1.778923 0.000000 35 H 8.273446 3.059628 4.266717 4.747886 0.000000 36 H 10.001522 2.495852 4.718873 4.526875 1.776026 37 H 9.047415 2.476030 4.855839 4.878031 1.774296 38 H 8.729635 4.034592 2.598107 3.460081 3.490686 39 H 10.546902 4.319926 4.529530 4.581902 3.540352 40 H 13.954413 4.494530 6.149402 4.651210 6.434443 41 H 13.020485 5.807068 6.601174 6.116757 5.550741 42 H 11.839086 4.907538 3.584445 2.546366 6.838152 43 H 6.633716 5.144525 4.666050 5.396515 5.930007 44 H 11.033589 6.968098 4.765888 5.189772 7.119253 45 H 4.581221 6.840286 5.920929 7.093387 6.713304 46 H 4.596591 5.578247 4.518444 6.038728 3.823330 47 H 2.676192 8.953781 7.720544 9.141078 8.206117 48 H 2.676153 8.052315 6.726625 8.371773 6.088296 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929042 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410180 7.181039 4.505611 5.348151 4.682231 43 H 6.816210 5.593053 6.662765 8.345202 9.357187 44 H 7.267648 8.338406 3.663385 4.659115 7.148416 45 H 8.007972 6.736561 7.464783 9.317939 11.190508 46 H 5.532267 4.920598 4.403345 6.025976 9.500967 47 H 9.741785 8.530469 8.831877 10.759925 13.294366 48 H 7.851337 7.199985 6.471323 8.093522 11.928971 41 42 43 44 45 41 H 0.000000 42 H 6.227505 0.000000 43 H 10.484702 7.616174 0.000000 44 H 5.801614 4.167719 9.289881 0.000000 45 H 11.662316 9.219398 2.255158 10.080931 0.000000 46 H 8.488823 8.010598 4.795827 7.443582 4.298394 47 H 13.211276 11.115136 4.702440 11.253967 2.452106 48 H 10.531208 10.157149 6.345177 8.983169 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711039353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 3518 2981. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1407 335. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000015 -0.000001569 -0.000001080 2 9 -0.000000038 -0.000000392 -0.000000413 3 9 -0.000000386 0.000001976 -0.000000064 4 8 -0.000000083 0.000000813 0.000000317 5 7 0.000000408 -0.000000096 0.000001313 6 7 -0.000000147 -0.000000410 -0.000000673 7 7 0.000000399 0.000000439 0.000001772 8 7 0.000000673 0.000000046 0.000002421 9 7 0.000000169 -0.000000524 0.000000037 10 6 -0.000000027 0.000000306 0.000000038 11 6 -0.000000201 -0.000000004 -0.000000787 12 6 0.000000228 -0.000000390 0.000000587 13 6 -0.000000134 0.000000761 0.000000008 14 6 -0.000000483 0.000000682 -0.000001318 15 6 -0.000000138 -0.000000585 -0.000000787 16 6 -0.000000134 0.000000384 -0.000000201 17 6 -0.000000245 0.000001566 0.000000195 18 6 0.000000006 -0.000001062 -0.000000698 19 6 -0.000000212 0.000000781 -0.000000244 20 6 -0.000000323 0.000001982 0.000000187 21 6 0.000000498 -0.000000350 0.000001806 22 6 0.000000059 -0.000001757 -0.000000904 23 6 -0.000000313 0.000001581 -0.000000046 24 6 0.000000031 -0.000000950 -0.000000568 25 6 0.000000552 0.000000534 0.000002410 26 6 0.000000176 -0.000001578 -0.000000667 27 6 0.000000002 -0.000000184 -0.000000326 28 6 0.000000167 -0.000001429 -0.000000665 29 6 0.000000125 -0.000000091 -0.000000045 30 6 0.000000166 -0.000000704 -0.000000276 31 6 -0.000000200 -0.000000757 0.000000051 32 1 -0.000000213 -0.000000318 -0.000001031 33 1 0.000000298 -0.000000653 0.000000641 34 1 0.000000254 -0.000000830 0.000000349 35 1 -0.000000490 0.000001000 -0.000001095 36 1 -0.000000566 0.000001092 -0.000001329 37 1 -0.000000605 0.000000454 -0.000001904 38 1 0.000000076 0.000000877 0.000000880 39 1 -0.000000243 0.000001868 0.000000372 40 1 -0.000000199 0.000000467 -0.000000414 41 1 -0.000000401 0.000002614 0.000000327 42 1 0.000000575 -0.000000779 0.000001528 43 1 0.000000167 -0.000002333 -0.000001013 44 1 0.000000605 0.000000953 0.000002871 45 1 0.000000161 -0.000002175 -0.000000870 46 1 -0.000000122 0.000000273 -0.000000200 47 1 0.000000175 -0.000001987 -0.000000605 48 1 -0.000000082 0.000000458 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002871 RMS 0.000000896 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 0.000000026 Search for a local minimum. Step number 54 out of a maximum of 288 All quantities 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 54 DE= 1.91D-11 DEPred=-3.94D-12 R=-4.84D+00 Trust test=-4.84D+00 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00105 0.00210 0.00290 0.00338 0.00503 Eigenvalues --- 0.00624 0.00935 0.01252 0.01497 0.01540 Eigenvalues --- 0.01767 0.01824 0.01954 0.02034 0.02052 Eigenvalues --- 0.02117 0.02124 0.02158 0.02167 0.02170 Eigenvalues --- 0.02184 0.02189 0.02201 0.02213 0.02230 Eigenvalues --- 0.02237 0.02263 0.02270 0.02282 0.02459 Eigenvalues --- 0.02500 0.02766 0.02919 0.04142 0.04587 Eigenvalues --- 0.04852 0.04931 0.05363 0.05479 0.05570 Eigenvalues --- 0.05610 0.05758 0.06372 0.06755 0.07226 Eigenvalues --- 0.07546 0.08516 0.08628 0.09600 0.12466 Eigenvalues --- 0.15276 0.15344 0.15792 0.15992 0.15996 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16007 Eigenvalues --- 0.16013 0.16021 0.16070 0.16609 0.17615 Eigenvalues --- 0.18214 0.19815 0.20653 0.22064 0.22342 Eigenvalues --- 0.22962 0.23176 0.23410 0.23516 0.23676 Eigenvalues --- 0.24000 0.24211 0.24616 0.24836 0.24963 Eigenvalues --- 0.25043 0.25069 0.25329 0.25432 0.25810 Eigenvalues --- 0.26200 0.27462 0.28497 0.29504 0.30504 Eigenvalues --- 0.31742 0.32425 0.33735 0.34454 0.34463 Eigenvalues --- 0.34623 0.34666 0.34874 0.34933 0.35381 Eigenvalues --- 0.35416 0.35433 0.35458 0.35499 0.35552 Eigenvalues --- 0.35585 0.35719 0.35816 0.35847 0.35911 Eigenvalues --- 0.36066 0.41282 0.41548 0.42065 0.42233 Eigenvalues --- 0.43155 0.44152 0.45124 0.45192 0.46242 Eigenvalues --- 0.46546 0.47068 0.47187 0.47456 0.47778 Eigenvalues --- 0.47947 0.48136 0.48801 0.49332 0.51748 Eigenvalues --- 0.53606 0.54575 0.55170 0.56986 0.58426 Eigenvalues --- 0.61330 0.63590 1.25604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-5.86602366D-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: 0.75109 0.24891 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 -0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 -0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 -0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 -0.00000 0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 0.00000 -0.00000 2.05936 R24 2.63797 0.00000 -0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 0.00000 0.00000 -0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 -0.00000 -0.00000 0.00000 0.00000 2.04304 R39 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 -0.00000 0.00000 2.65170 R42 2.04371 -0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 -0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 -0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 -0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 -0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 0.00000 -0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 -0.00000 0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 -0.00000 0.00000 1.79177 A9 1.87413 -0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 -0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 -0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 -0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 -0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 0.00000 -0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 0.00000 -0.00000 0.00000 0.00000 1.89921 A20 1.87172 -0.00000 -0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 -0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 -0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 -0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 -0.00000 0.00000 0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 0.00000 2.02909 A30 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 -0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 -0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 -0.00000 0.00000 0.00000 1.89053 A36 1.98159 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0.00000 0.00000 0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 -0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 -0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.250874D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595303 2.560098 2 9 0 -3.572668 -1.272257 1.666715 3 9 0 -6.950207 -1.307321 -1.571071 4 8 0 -0.926174 0.488288 -1.189491 5 7 0 -2.337243 2.045232 0.855963 6 7 0 1.552297 -0.731094 0.280556 7 7 0 -2.056183 2.825216 -0.211350 8 7 0 -3.813784 3.660741 0.926653 9 7 0 8.536334 1.812214 -1.368958 10 6 0 -1.598768 -0.113590 -0.111400 11 6 0 -0.842050 -1.436832 0.230532 12 6 0 -1.565812 0.843143 1.104095 13 6 0 -3.049143 -0.441384 -0.492667 14 6 0 -0.675953 -2.318598 -1.010140 15 6 0 0.497081 -1.198521 0.876668 16 6 0 -3.964459 -0.998946 0.401762 17 6 0 -3.519976 -0.193050 -1.784363 18 6 0 2.634597 -0.650795 1.128935 19 6 0 -5.275868 -1.299031 0.071124 20 6 0 -4.827798 -0.476992 -2.166571 21 6 0 -3.386773 2.555513 1.518540 22 6 0 2.388949 -1.078350 2.411134 23 6 0 -5.685240 -1.026162 -1.225825 24 6 0 3.909276 -0.131163 0.612460 25 6 0 -2.971899 3.777370 -0.126799 26 6 0 5.071609 -0.109688 1.399190 27 6 0 3.974871 0.359428 -0.700566 28 6 0 6.261749 0.388709 0.895838 29 6 0 5.160108 0.859894 -1.215744 30 6 0 6.313198 0.878177 -0.418287 31 6 0 7.538593 1.392818 -0.942207 32 1 0 -1.464041 -1.965963 0.958900 33 1 0 -0.528803 1.131598 1.293857 34 1 0 -1.974406 0.369037 1.996210 35 1 0 -0.042107 -1.822166 -1.746419 36 1 0 -1.646868 -2.529394 -1.465641 37 1 0 -0.212389 -3.269220 -0.733913 38 1 0 -1.187106 1.430084 -1.201680 39 1 0 -2.826934 0.228608 -2.503490 40 1 0 -5.949625 -1.729866 0.802063 41 1 0 -5.179905 -0.279699 -3.172797 42 1 0 -3.793319 2.101915 2.411743 43 1 0 3.058311 -1.114284 3.258708 44 1 0 -3.024268 4.579915 -0.849845 45 1 0 5.054337 -0.489678 2.415212 46 1 0 3.078607 0.343187 -1.310244 47 1 0 7.153836 0.399520 1.512853 48 1 0 5.198804 1.237989 -2.231862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610428 4.273331 6.297522 0.000000 5 N 5.076681 3.631711 6.197543 2.932418 0.000000 6 N 2.562273 5.336624 8.720845 3.129018 4.813274 7 N 5.930682 4.755642 6.548143 2.773971 1.351490 8 N 7.158660 4.994025 6.384153 4.783390 2.189758 9 N 9.352237 12.859129 15.798902 9.556362 11.101318 10 C 3.861745 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673151 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916889 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231484 1.352149 3.591915 3.738332 3.481544 17 C 6.260154 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261434 9.979455 4.399057 5.662356 19 C 6.538939 2.333992 2.345268 4.868624 4.520574 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961507 3.835145 6.096331 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138959 5.874710 23 C 7.499629 3.590308 1.341039 4.994355 4.997638 24 C 3.978994 7.641533 11.139099 5.197338 6.619289 25 C 7.073815 5.392249 6.615659 4.016512 2.090194 26 C 4.702538 8.726205 12.441094 6.559897 7.734977 27 C 4.976473 8.076618 11.085718 4.927057 6.716212 28 C 6.077493 10.003440 13.546879 7.484969 8.757187 29 C 6.293999 9.440128 12.307835 6.097673 7.868117 30 C 6.766618 10.329663 13.491598 7.290767 8.821330 31 C 8.191202 11.720461 14.751662 8.516549 10.059384 32 H 2.768308 2.329922 6.077218 3.305788 4.106430 33 H 3.272556 3.896493 7.442484 2.595914 2.072904 34 H 3.416603 2.314488 6.347777 3.355846 2.059477 35 H 4.387105 4.941330 6.929478 2.535733 5.195846 36 H 4.784283 3.885969 5.443343 3.114813 5.176260 37 H 3.821652 4.587195 7.067395 3.851740 5.940212 38 H 5.206642 4.606651 6.390866 0.977350 2.436210 39 H 6.469806 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869990 3.462483 6.119775 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183109 6.698337 44 H 8.006799 6.393882 7.112855 4.610723 3.131517 45 H 4.433281 8.694704 12.675490 7.051015 7.968217 46 H 4.908832 7.464007 10.167070 4.009228 6.076253 47 H 6.775795 10.857090 14.537810 8.520394 9.655074 48 H 7.117698 9.921641 12.430355 6.258111 8.184028 6 7 8 9 10 6 N 0.000000 7 N 5.090230 0.000000 8 N 6.964229 2.254399 0.000000 9 N 7.613546 10.703628 12.696941 0.000000 10 C 3.234834 2.975869 4.497713 10.392809 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588738 2.428883 3.608840 10.445499 1.547208 13 C 4.674939 3.425753 4.407559 11.835112 1.535057 14 C 3.025089 5.385343 7.024930 10.102405 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524584 4.317596 4.691577 12.934756 2.577534 17 C 5.502848 3.704995 4.720978 12.228993 2.548756 18 C 1.377523 5.990194 7.759631 6.865595 4.443917 19 C 6.854944 5.239807 5.241083 14.231326 3.867771 20 C 6.838027 4.733848 5.264703 13.582219 3.844791 21 C 6.060430 2.199029 1.324461 12.290266 3.602469 22 C 2.315154 6.471046 7.945852 7.773982 4.816205 23 C 7.398527 5.388165 5.486580 14.502760 4.332896 24 C 2.454674 6.708616 8.609466 5.395591 5.555432 25 C 6.400042 1.323738 1.353564 11.740708 4.126172 26 C 3.744736 7.874828 9.663831 4.833288 6.839286 27 C 2.832084 6.533992 8.614502 4.833662 5.624617 28 C 4.879700 8.737873 10.593560 3.511325 7.940691 29 C 4.217399 7.546267 9.641854 3.511309 6.917344 30 C 5.073885 8.595366 10.588073 2.592014 7.979786 31 C 6.468531 9.728599 11.726576 1.163399 9.297896 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971091 2.732558 4.162031 9.472621 2.161034 34 H 4.073253 3.303456 3.919512 11.130264 2.194551 35 H 2.800212 5.292551 7.171690 9.324208 2.831203 36 H 4.064203 5.514765 6.981144 11.070525 2.769908 37 H 3.253513 6.388646 7.984478 10.137278 3.502509 38 H 3.791047 1.918969 4.050317 9.732384 1.934193 39 H 5.277272 3.548286 4.951696 11.529043 2.710643 40 H 7.586063 6.077390 5.799654 15.069927 4.730404 41 H 7.579706 5.307382 5.847978 13.991610 4.714263 42 H 6.414321 3.228223 2.153102 12.899534 4.011330 43 H 3.359212 7.329325 8.687061 7.745220 5.835015 44 H 7.101378 2.103291 2.150387 11.898621 4.960478 45 H 4.108445 8.273260 9.903805 5.634089 7.126641 46 H 2.452416 5.808107 7.969626 5.652280 4.850125 47 H 5.845860 9.678911 11.457220 3.494545 8.916813 48 H 4.846292 7.696531 9.852548 3.494774 7.247766 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587005 6.197631 4.757831 2.438891 23 C 5.074063 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582791 7.052456 5.333107 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711954 8.344804 6.612006 4.731267 27 C 5.224578 5.847217 7.072573 5.375669 4.124305 28 C 7.364726 7.843507 9.450381 7.687261 5.979219 29 C 6.587303 7.114768 8.343139 6.648661 5.509908 30 C 7.548364 8.024816 9.455167 7.708300 6.310055 31 C 8.922859 9.347710 10.754838 9.014321 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466706 4.151375 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788216 3.750411 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626444 43 H 4.948403 5.464100 7.199069 5.798117 3.498729 44 H 6.490803 4.461887 5.034048 7.289016 6.983628 45 H 6.359033 6.879084 8.609557 6.922009 4.861908 46 H 4.573183 5.258290 6.231637 4.612145 3.718027 47 H 8.303657 8.740489 10.432162 8.663674 6.875380 48 H 7.050530 7.552784 8.594982 6.975291 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299013 6.832943 4.530034 4.985247 22 C 6.664058 7.300777 1.373746 8.017092 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806560 1.470228 9.274903 9.174915 25 C 4.906908 4.337297 7.253848 5.578288 5.069973 26 C 9.134340 9.162821 2.510949 10.499933 10.528429 27 C 8.129776 7.592930 2.482733 9.429855 8.963021 28 C 10.331749 10.158941 3.780362 11.689536 11.537150 29 C 9.451420 8.762185 3.762700 10.734365 10.121739 30 C 10.479804 9.985239 4.273612 11.801958 11.358466 31 C 11.825692 11.203400 5.702207 13.133290 12.566737 32 H 2.738177 3.859479 4.307831 3.970261 4.827055 33 H 4.139901 4.491909 3.634725 5.471532 5.748346 34 H 2.893779 4.122798 4.799492 4.169900 5.117261 35 H 4.547221 3.840708 4.099331 5.565015 4.988874 36 H 3.346744 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023046 2.901098 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790500 7.109227 4.386671 5.355546 43 H 7.582529 8.339970 2.220425 8.924873 9.593253 44 H 5.794322 4.888788 7.956045 6.362381 5.528001 45 H 9.254837 9.552134 2.745106 10.623697 10.892634 46 H 7.371368 6.637292 2.671093 8.625678 7.994825 47 H 11.260849 11.187182 4.655543 12.627795 12.564473 48 H 9.793122 8.846766 4.630079 11.020843 10.172422 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 5.063881 8.855661 0.000000 24 C 7.827614 2.538461 9.809947 0.000000 25 C 2.090980 7.665364 5.625300 7.948188 0.000000 26 C 8.869147 3.026384 11.110375 1.403718 9.062885 27 C 7.996313 3.776907 9.773101 1.403218 7.763320 28 C 9.908420 4.409871 12.216132 2.425840 9.888836 29 C 9.132394 4.958866 11.008128 2.426748 8.707870 30 C 10.032656 5.218558 12.175432 2.803577 9.731562 31 C 11.259252 6.623473 13.446251 4.232192 10.808396 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826939 6.131359 4.664270 3.871316 34 H 2.646437 4.615837 5.108657 6.064872 4.137499 35 H 6.403970 4.873247 5.722727 4.902777 6.523930 36 H 6.147267 5.781240 4.315747 6.398496 6.582058 37 H 7.005554 4.632298 5.935098 5.352405 7.591964 38 H 3.674878 5.668583 5.125128 5.630426 3.138568 39 H 4.680239 7.284717 3.372950 7.430686 4.273568 40 H 5.044406 8.517359 2.162736 9.989481 6.329241 41 H 5.767356 9.439580 2.145524 9.847001 5.532920 42 H 1.081130 6.952304 5.157143 8.219125 3.150568 43 H 7.618051 1.080610 9.826926 2.948440 8.470736 44 H 3.136696 8.482503 6.216931 8.509207 1.081487 45 H 9.018289 2.729623 11.352686 2.165551 9.438749 46 H 7.395779 4.042900 8.870584 2.147512 7.057109 47 H 10.758847 5.069039 13.205105 3.408739 10.799483 48 H 9.461159 5.900688 11.162478 3.409931 8.811364 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143536 8.076899 7.522892 8.394714 33 H 5.737291 4.985684 6.842654 6.223795 7.057523 34 H 7.087449 6.531966 8.309359 7.839571 8.647161 35 H 6.243198 4.689272 7.183877 5.876913 7.031762 36 H 7.694164 6.366677 8.754321 7.608196 8.721877 37 H 6.515627 5.540879 7.612555 6.793045 7.738462 38 H 6.950319 5.295604 7.808296 6.372789 7.561274 39 H 8.816594 7.037911 9.704907 8.114780 9.397447 40 H 11.155677 10.252739 12.394145 11.584670 12.596347 41 H 11.226108 9.504226 12.161908 10.585112 11.875159 42 H 9.192573 8.547953 10.312005 9.739873 10.566376 43 H 2.918971 4.322934 4.254899 5.323124 5.299479 44 H 9.622565 8.174517 10.336524 8.997580 10.053724 45 H 1.084893 3.405040 2.130237 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375625 3.252961 0.000000 34 H 10.008974 2.605516 1.778923 0.000000 35 H 8.273445 3.059628 4.266717 4.747886 0.000000 36 H 10.001521 2.495852 4.718873 4.526875 1.776026 37 H 9.047414 2.476030 4.855839 4.878031 1.774296 38 H 8.729636 4.034592 2.598107 3.460081 3.490687 39 H 10.546902 4.319927 4.529530 4.581902 3.540352 40 H 13.954414 4.494530 6.149402 4.651210 6.434443 41 H 13.020485 5.807068 6.601174 6.116757 5.550741 42 H 11.839089 4.907538 3.584445 2.546366 6.838152 43 H 6.633715 5.144526 4.666049 5.396515 5.930007 44 H 11.033592 6.968098 4.765888 5.189772 7.119253 45 H 4.581221 6.840286 5.920931 7.093389 6.713303 46 H 4.596591 5.578247 4.518445 6.038728 3.823331 47 H 2.676191 8.953780 7.720547 9.141081 8.206116 48 H 2.676153 8.052315 6.726626 8.371775 6.088296 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410178 7.181038 4.505611 5.348149 4.682230 43 H 6.816210 5.593053 6.662764 8.345202 9.357187 44 H 7.267648 8.338406 3.663385 4.659115 7.148416 45 H 8.007971 6.736560 7.464784 9.317939 11.190509 46 H 5.532268 4.920599 4.403344 6.025975 9.500967 47 H 9.741784 8.530467 8.831878 10.759925 13.294367 48 H 7.851337 7.199985 6.471323 8.093522 11.928971 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484702 7.616175 0.000000 44 H 5.801613 4.167719 9.289880 0.000000 45 H 11.662316 9.219402 2.255158 10.080933 0.000000 46 H 8.488823 8.010598 4.795826 7.443582 4.298394 47 H 13.211276 11.115141 4.702440 11.253970 2.452106 48 H 10.531207 10.157151 6.345177 8.983170 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711069027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2091. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2091. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1643 1448. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 1 cycles NFock= 1 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 -0.000001618 -0.000001104 2 9 -0.000000056 -0.000000375 -0.000000463 3 9 -0.000000472 0.000001968 -0.000000094 4 8 -0.000000050 0.000000792 0.000000340 5 7 -0.000000088 -0.000000138 0.000001885 6 7 -0.000000424 -0.000000442 -0.000000584 7 7 0.000000625 0.000000459 0.000001360 8 7 0.000000835 -0.000000347 0.000002736 9 7 -0.000000043 -0.000000580 0.000000132 10 6 -0.000000126 0.000000207 0.000000001 11 6 -0.000000205 0.000000010 -0.000000703 12 6 0.000000374 -0.000000577 0.000000540 13 6 -0.000000265 0.000000729 0.000000056 14 6 -0.000000490 0.000000717 -0.000001299 15 6 0.000000094 -0.000000503 -0.000000931 16 6 -0.000000064 0.000000456 -0.000000362 17 6 -0.000000060 0.000001546 0.000000397 18 6 -0.000000098 -0.000001016 -0.000000938 19 6 -0.000000108 0.000000801 -0.000000157 20 6 -0.000000323 0.000002011 0.000000074 21 6 0.000000502 -0.000000145 0.000001705 22 6 0.000000060 -0.000001842 -0.000000705 23 6 -0.000000344 0.000001535 0.000000082 24 6 0.000000165 -0.000000931 -0.000000526 25 6 0.000000402 0.000000786 0.000002325 26 6 0.000000208 -0.000001557 -0.000000613 27 6 -0.000000074 -0.000000225 -0.000000395 28 6 0.000000075 -0.000001487 -0.000000447 29 6 -0.000000021 -0.000000120 -0.000000162 30 6 -0.000000060 -0.000000799 -0.000000167 31 6 0.000000453 -0.000000503 -0.000000231 32 1 -0.000000188 -0.000000299 -0.000001065 33 1 0.000000299 -0.000000615 0.000000643 34 1 0.000000261 -0.000000779 0.000000322 35 1 -0.000000500 0.000000977 -0.000001090 36 1 -0.000000541 0.000001091 -0.000001327 37 1 -0.000000608 0.000000455 -0.000001919 38 1 0.000000069 0.000000891 0.000000866 39 1 -0.000000261 0.000001862 0.000000342 40 1 -0.000000211 0.000000476 -0.000000430 41 1 -0.000000425 0.000002617 0.000000284 42 1 0.000000688 -0.000000690 0.000001337 43 1 0.000000222 -0.000002341 -0.000000962 44 1 0.000000625 0.000000944 0.000002849 45 1 0.000000145 -0.000002150 -0.000000885 46 1 -0.000000121 0.000000242 -0.000000196 47 1 0.000000215 -0.000001951 -0.000000594 48 1 -0.000000059 0.000000458 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002849 RMS 0.000000903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000081 Search for a local minimum. Step number 55 out of a maximum of 288 All quantities 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 55 Trust test= 0.00D+00 RLast= 5.53D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00102 0.00206 0.00267 0.00334 0.00518 Eigenvalues --- 0.00628 0.00939 0.01268 0.01496 0.01539 Eigenvalues --- 0.01765 0.01833 0.01963 0.02036 0.02053 Eigenvalues --- 0.02117 0.02124 0.02160 0.02168 0.02171 Eigenvalues --- 0.02185 0.02191 0.02201 0.02213 0.02230 Eigenvalues --- 0.02237 0.02263 0.02270 0.02281 0.02463 Eigenvalues --- 0.02500 0.02785 0.02919 0.04157 0.04572 Eigenvalues --- 0.04846 0.04934 0.05356 0.05475 0.05567 Eigenvalues --- 0.05608 0.05761 0.06356 0.06779 0.07241 Eigenvalues --- 0.07540 0.08552 0.08624 0.09607 0.12425 Eigenvalues --- 0.15280 0.15335 0.15794 0.15992 0.15995 Eigenvalues --- 0.16002 0.16004 0.16004 0.16005 0.16007 Eigenvalues --- 0.16012 0.16022 0.16070 0.16581 0.17620 Eigenvalues --- 0.18188 0.19846 0.20746 0.22061 0.22339 Eigenvalues --- 0.22961 0.23170 0.23497 0.23534 0.23696 Eigenvalues --- 0.23995 0.24201 0.24633 0.24866 0.24949 Eigenvalues --- 0.25036 0.25057 0.25282 0.25424 0.25810 Eigenvalues --- 0.26174 0.27440 0.28497 0.29499 0.30512 Eigenvalues --- 0.31775 0.32429 0.33735 0.34452 0.34465 Eigenvalues --- 0.34627 0.34666 0.34855 0.34932 0.35384 Eigenvalues --- 0.35416 0.35433 0.35461 0.35500 0.35555 Eigenvalues --- 0.35585 0.35733 0.35816 0.35846 0.35915 Eigenvalues --- 0.36058 0.41288 0.41523 0.42047 0.42233 Eigenvalues --- 0.43147 0.44131 0.45125 0.45195 0.46229 Eigenvalues --- 0.46550 0.47066 0.47207 0.47461 0.47786 Eigenvalues --- 0.47945 0.48136 0.48818 0.49358 0.51885 Eigenvalues --- 0.53610 0.54568 0.55168 0.56990 0.58429 Eigenvalues --- 0.61347 0.63656 1.25607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-8.16401124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17346 0.82654 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 -0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 0.00000 -0.00000 2.45469 R11 2.60314 0.00000 -0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 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0.00000 -0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 -0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 -0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 -0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 -0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 -0.00000 0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 0.00000 2.61893 R46 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.282915D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595328 2.560091 2 9 0 -3.572666 -1.272244 1.666722 3 9 0 -6.950215 -1.307314 -1.571053 4 8 0 -0.926174 0.488274 -1.189503 5 7 0 -2.337229 2.045233 0.855951 6 7 0 1.552294 -0.731098 0.280555 7 7 0 -2.056174 2.825209 -0.211369 8 7 0 -3.813759 3.660751 0.926646 9 7 0 8.536321 1.812249 -1.368940 10 6 0 -1.598767 -0.113596 -0.111406 11 6 0 -0.842052 -1.436839 0.230529 12 6 0 -1.565802 0.843142 1.104085 13 6 0 -3.049144 -0.441387 -0.492666 14 6 0 -0.675958 -2.318609 -1.010142 15 6 0 0.497079 -1.198532 0.876665 16 6 0 -3.964460 -0.998939 0.401768 17 6 0 -3.519980 -0.193059 -1.784362 18 6 0 2.634594 -0.650805 1.128934 19 6 0 -5.275872 -1.299021 0.071137 20 6 0 -4.827804 -0.476997 -2.166565 21 6 0 -3.386750 2.555525 1.518535 22 6 0 2.388949 -1.078371 2.411129 23 6 0 -5.685246 -1.026157 -1.225813 24 6 0 3.909271 -0.131164 0.612463 25 6 0 -2.971883 3.777370 -0.126816 26 6 0 5.071607 -0.109699 1.399189 27 6 0 3.974862 0.359446 -0.700557 28 6 0 6.261745 0.388707 0.895841 29 6 0 5.160097 0.859921 -1.215731 30 6 0 6.313189 0.878194 -0.418277 31 6 0 7.538582 1.392845 -0.942192 32 1 0 -1.464045 -1.965968 0.958898 33 1 0 -0.528791 1.131594 1.293841 34 1 0 -1.974393 0.369042 1.996203 35 1 0 -0.042110 -1.822181 -1.746421 36 1 0 -1.646874 -2.529403 -1.465642 37 1 0 -0.212397 -3.269232 -0.733912 38 1 0 -1.187104 1.430070 -1.201695 39 1 0 -2.826938 0.228592 -2.503495 40 1 0 -5.949628 -1.729849 0.802080 41 1 0 -5.179913 -0.279709 -3.172791 42 1 0 -3.793290 2.101934 2.411745 43 1 0 3.058311 -1.114311 3.258703 44 1 0 -3.024254 4.579910 -0.849866 45 1 0 5.054338 -0.489704 2.415206 46 1 0 3.078597 0.343212 -1.310232 47 1 0 7.153833 0.399510 1.512854 48 1 0 5.198790 1.238031 -2.231844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755112 4.678916 0.000000 4 O 4.610437 4.273331 6.297522 0.000000 5 N 5.076693 3.631709 6.197545 2.932419 0.000000 6 N 2.562273 5.336620 8.720845 3.129016 4.813261 7 N 5.930697 4.755638 6.548139 2.773970 1.351490 8 N 7.158671 4.994025 6.384162 4.783392 2.189757 9 N 9.352237 12.859118 15.798903 9.556356 11.101285 10 C 3.861751 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089659 6.369626 2.393664 3.840773 12 C 3.673162 2.969667 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916883 4.080612 6.379941 2.823716 5.028443 15 C 1.749970 4.146378 7.839984 3.023246 4.307638 16 C 5.231484 1.352149 3.591915 3.738332 3.481544 17 C 6.260155 3.616268 3.612973 2.746980 3.657883 18 C 2.537916 6.261428 9.979454 4.399059 5.662347 19 C 6.538937 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136316 4.658349 21 C 5.961517 3.835146 6.096341 4.202550 1.341979 22 C 1.712090 6.011039 10.155303 5.138966 5.874712 23 C 7.499628 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641526 11.139098 5.197337 6.619272 25 C 7.073829 5.392246 6.615660 4.016513 2.090194 26 C 4.702538 8.726198 12.441094 6.559899 7.734966 27 C 4.976473 8.076608 11.085719 4.927050 6.716181 28 C 6.077493 10.003432 13.546879 7.484969 8.757170 29 C 6.293999 9.440117 12.307836 6.097664 7.868083 30 C 6.766618 10.329653 13.491598 7.290762 8.821302 31 C 8.191202 11.720451 14.751663 8.516543 10.059353 32 H 2.768306 2.329925 6.077214 3.305787 4.106432 33 H 3.272572 3.896492 7.442484 2.595914 2.072904 34 H 3.416611 2.314488 6.347778 3.355846 2.059476 35 H 4.387100 4.941336 6.929485 2.535731 5.195845 36 H 4.784279 3.885978 5.443349 3.114809 5.176261 37 H 3.821642 4.587201 7.067398 3.851739 5.940212 38 H 5.206654 4.606650 6.390864 0.977350 2.436210 39 H 6.469809 4.494366 4.497763 2.325277 3.850438 40 H 6.940885 2.570399 2.609880 5.841366 5.225282 41 H 8.361934 5.195118 2.599135 4.755788 5.451327 42 H 5.869995 3.462487 6.119790 4.877831 2.131624 43 H 2.446470 6.821232 11.114603 6.183117 6.698343 44 H 8.006814 6.393878 7.112854 4.610724 3.131517 45 H 4.433281 8.694699 12.675489 7.051020 7.968215 46 H 4.908832 7.463997 10.167071 4.009216 6.076216 47 H 6.775794 10.857082 14.537810 8.520395 9.655061 48 H 7.117698 9.921630 12.430356 6.258099 8.183987 6 7 8 9 10 6 N 0.000000 7 N 5.090220 0.000000 8 N 6.964215 2.254399 0.000000 9 N 7.613547 10.703598 12.696896 0.000000 10 C 3.234830 2.975868 4.497716 10.392799 0.000000 11 C 2.496691 4.453585 5.941469 10.053296 1.562213 12 C 3.588725 2.428883 3.608840 10.445473 1.547208 13 C 4.674936 3.425750 4.407564 11.835106 1.535057 14 C 3.025094 5.385341 7.024934 10.102416 2.553699 15 C 1.298968 4.888088 6.496034 8.873385 2.558504 16 C 5.524581 4.317592 4.691580 12.934748 2.577534 17 C 5.502848 3.704993 4.720988 12.228992 2.548756 18 C 1.377523 5.990191 7.759620 6.865595 4.443915 19 C 6.854942 5.239802 5.241088 14.231321 3.867771 20 C 6.838027 4.733845 5.264713 13.582220 3.844791 21 C 6.060415 2.199029 1.324461 12.290224 3.602472 22 C 2.315154 6.471055 7.945852 7.773982 4.816207 23 C 7.398526 5.388161 5.486589 14.502759 4.332896 24 C 2.454675 6.708604 8.609444 5.395591 5.555428 25 C 6.400032 1.323738 1.353564 11.740671 4.126173 26 C 3.744736 7.874823 9.663815 4.833288 6.839283 27 C 2.832085 6.533964 8.614466 4.833662 5.624607 28 C 4.879700 8.737862 10.593536 3.511325 7.940686 29 C 4.217400 7.546235 9.641811 3.511309 6.917334 30 C 5.073885 8.595343 10.588037 2.592014 7.979778 31 C 6.468531 9.728572 11.726534 1.163399 9.297887 32 H 3.329167 4.967445 6.097718 10.940799 2.143590 33 H 2.971074 2.732560 4.162029 9.472590 2.161034 34 H 4.073239 3.303456 3.919512 11.130237 2.194551 35 H 2.800217 5.292548 7.171692 9.324218 2.831203 36 H 4.064207 5.514761 6.981149 11.070535 2.769907 37 H 3.253521 6.388644 7.984481 10.137296 3.502509 38 H 3.791044 1.918968 4.050320 9.732371 1.934193 39 H 5.277273 3.548286 4.951706 11.529044 2.710643 40 H 7.586061 6.077385 5.799657 15.069921 4.730404 41 H 7.579707 5.307380 5.847990 13.991614 4.714263 42 H 6.414305 3.228223 2.153102 12.899489 4.011334 43 H 3.359212 7.329336 8.687063 7.745219 5.835018 44 H 7.101369 2.103291 2.150387 11.898584 4.960478 45 H 4.108445 8.273265 9.903799 5.634089 7.126642 46 H 2.452417 5.808070 7.969584 5.652280 4.850112 47 H 5.845860 9.678904 11.457200 3.494545 8.916810 48 H 4.846293 7.696490 9.852496 3.494774 7.247753 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906205 3.069813 0.000000 15 C 1.505840 2.911293 3.876085 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814350 4.491180 17 C 3.574644 3.638084 1.397080 3.633985 4.922277 18 C 3.675874 4.458230 5.914247 4.279833 2.220949 19 C 4.438823 4.406865 2.451882 4.834039 5.829746 20 C 4.749060 4.804225 2.442711 4.686862 6.175455 21 C 4.906467 2.533748 3.624968 6.123706 5.439583 22 C 3.914446 4.587007 6.197631 4.757829 2.438891 23 C 5.074063 5.088470 2.797945 5.177829 6.532325 24 C 4.942240 5.582776 7.052453 5.333112 3.584987 25 C 5.643744 3.478775 4.235295 6.573621 6.148192 26 C 6.172393 6.711943 8.344802 6.612009 4.731267 27 C 5.224579 5.847191 7.072567 5.375681 4.124306 28 C 7.364726 7.843492 9.450379 7.687265 5.979219 29 C 6.587304 7.114741 8.343133 6.648673 5.509908 30 C 7.548364 8.024793 9.455163 7.708309 6.310055 31 C 8.922859 9.347685 10.754832 9.014331 7.720507 32 H 1.094245 2.814699 2.635132 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151372 2.579909 34 H 2.767852 1.089768 2.829550 4.236450 3.133501 35 H 2.167194 4.189387 3.538467 1.091014 2.749590 36 H 2.172194 4.240769 2.696823 1.092974 3.442986 37 H 2.164318 4.703355 4.012735 1.093103 2.717557 38 H 3.223275 2.409256 2.733544 3.788213 3.750414 39 H 3.766739 3.870758 2.131121 3.653088 4.950884 40 H 5.147801 5.092094 3.427727 5.607351 6.468995 41 H 5.633700 5.710890 3.427738 5.396274 7.033532 42 H 5.098081 2.873367 3.931646 6.400646 5.626439 43 H 4.948403 5.464103 7.199070 5.798115 3.498729 44 H 6.490804 4.461888 5.034047 7.289015 6.983630 45 H 6.359032 6.879081 8.609557 6.922007 4.861908 46 H 4.573185 5.258260 6.231630 4.612161 3.718027 47 H 8.303657 8.740477 10.432160 8.663677 6.875380 48 H 7.050531 7.552752 8.594975 6.975307 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648119 6.824633 0.000000 19 C 1.385340 2.783735 8.007158 0.000000 20 C 2.759370 1.391798 8.159529 2.425654 0.000000 21 C 3.770296 4.299023 6.832929 4.530040 4.985258 22 C 6.664056 7.300779 1.373746 8.017089 8.567290 23 C 2.368727 2.386296 8.654794 1.387126 1.386289 24 C 7.924208 7.806560 1.470228 9.274900 9.174916 25 C 4.906907 4.337300 7.253842 5.578287 5.069976 26 C 9.134336 9.162823 2.510949 10.499929 10.528430 27 C 8.129770 7.592928 2.482733 9.429851 8.963021 28 C 10.331744 10.158941 3.780362 11.689532 11.537152 29 C 9.451413 8.762183 3.762700 10.734361 10.121739 30 C 10.479798 9.985239 4.273612 11.801954 11.358467 31 C 11.825685 11.203399 5.702207 13.133286 12.566738 32 H 2.738176 3.859475 4.307831 3.970259 4.827051 33 H 4.139902 4.491910 3.634714 5.471532 5.748346 34 H 2.893779 4.122799 4.799480 4.169900 5.117262 35 H 4.547227 3.840711 4.099333 5.565022 4.988879 36 H 3.346751 3.011414 5.347141 4.128578 3.849932 37 H 4.530118 4.637498 4.293217 5.492596 5.581312 38 H 4.023044 2.901097 4.936320 5.077997 4.221680 39 H 3.352811 1.084089 6.617871 3.867765 2.148219 40 H 2.152991 3.867117 8.657946 1.083438 3.411888 41 H 3.843448 2.165784 8.927994 3.401657 1.084156 42 H 3.699287 4.790512 7.109210 4.386683 5.355560 43 H 7.582526 8.339972 2.220425 8.924870 9.593254 44 H 5.794319 4.888789 7.956041 6.362378 5.528002 45 H 9.254834 9.552136 2.745106 10.623694 10.892636 46 H 7.371361 6.637289 2.671093 8.625674 7.994825 47 H 11.260844 11.187183 4.655543 12.627791 12.564475 48 H 9.793114 8.846763 4.630079 11.020839 10.172422 21 22 23 24 25 21 C 0.000000 22 C 6.881905 0.000000 23 C 5.063890 8.855659 0.000000 24 C 7.827591 2.538461 9.809946 0.000000 25 C 2.090980 7.665370 5.625301 7.948173 0.000000 26 C 8.869130 3.026384 11.110374 1.403718 9.062876 27 C 7.996278 3.776907 9.773100 1.403218 7.763288 28 C 9.908395 4.409871 12.216131 2.425840 9.888819 29 C 9.132353 4.958866 11.008127 2.426748 8.707832 30 C 10.032621 5.218558 12.175431 2.803577 9.731533 31 C 11.259213 6.623473 13.446250 4.232192 10.808361 32 H 4.945087 4.212169 4.845074 5.688502 6.036412 33 H 3.200937 3.826942 6.131360 4.664250 3.871316 34 H 2.646437 4.615834 5.108659 6.064854 4.137499 35 H 6.403973 4.873246 5.722733 4.902783 6.523930 36 H 6.147274 5.781238 4.315752 6.398501 6.582058 37 H 7.005557 4.632295 5.935101 5.352415 7.591964 38 H 3.674880 5.668592 5.125126 5.630423 3.138569 39 H 4.680249 7.284721 3.372950 7.430688 4.273574 40 H 5.044411 8.517354 2.162736 9.989476 6.329239 41 H 5.767368 9.439582 2.145524 9.847004 5.532924 42 H 1.081130 6.952296 5.157158 8.219100 3.150568 43 H 7.618050 1.080610 9.826925 2.948440 8.470745 44 H 3.136696 8.482511 6.216929 8.509195 1.081487 45 H 9.018281 2.729623 11.352685 2.165551 9.438751 46 H 7.395739 4.042900 8.870583 2.147512 7.057069 47 H 10.758825 5.069039 13.205105 3.408739 10.799471 48 H 9.461111 5.900688 11.162477 3.409931 8.811316 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143537 8.076899 7.522893 8.394715 33 H 5.737278 4.985652 6.842636 6.223761 7.057496 34 H 7.087435 6.531940 8.309342 7.839543 8.647137 35 H 6.243201 4.689284 7.183882 5.876926 7.031771 36 H 7.694167 6.366688 8.754325 7.608208 8.721885 37 H 6.515632 5.540898 7.612563 6.793066 7.738477 38 H 6.950320 5.295590 7.808294 6.372773 7.561264 39 H 8.816598 7.037911 9.704910 8.114779 9.397448 40 H 11.155673 10.252735 12.394139 11.584665 12.596342 41 H 11.226111 9.504229 12.161911 10.585115 11.875162 42 H 9.192551 8.547916 10.311976 9.739832 10.566337 43 H 2.918971 4.322934 4.254899 5.323124 5.299479 44 H 9.622559 8.174487 10.336511 8.997543 10.053696 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375596 3.252964 0.000000 34 H 10.008948 2.605518 1.778923 0.000000 35 H 8.273455 3.059628 4.266712 4.747885 0.000000 36 H 10.001531 2.495852 4.718872 4.526878 1.776025 37 H 9.047431 2.476030 4.855837 4.878032 1.774297 38 H 8.729623 4.034592 2.598107 3.460081 3.490684 39 H 10.546903 4.319923 4.529531 4.581904 3.540353 40 H 13.954408 4.494529 6.149403 4.651210 6.434450 41 H 13.020489 5.807064 6.601175 6.116759 5.550745 42 H 11.839047 4.907543 3.584442 2.546366 6.838156 43 H 6.633715 5.144525 4.666056 5.396513 5.930005 44 H 11.033558 6.968098 4.765889 5.189772 7.119253 45 H 4.581221 6.840285 5.920929 7.093382 6.713301 46 H 4.596591 5.578249 4.518406 6.038700 3.823349 47 H 2.676191 8.953781 7.720533 9.141065 8.206119 48 H 2.676153 8.052317 6.726586 8.371743 6.088313 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994807 4.822065 0.000000 39 H 3.174307 4.711902 2.413978 0.000000 40 H 4.929051 6.135535 6.056553 4.951112 0.000000 41 H 4.523035 6.289801 4.769810 2.498563 4.300578 42 H 6.410188 7.181043 4.505613 5.348161 4.682240 43 H 6.816207 5.593048 6.662775 8.345206 9.357182 44 H 7.267646 8.338406 3.663385 4.659119 7.148412 45 H 8.007970 6.736558 7.464791 9.317944 11.190504 46 H 5.532281 4.920623 4.403322 6.025973 9.500962 47 H 9.741787 8.530473 8.831878 10.759929 13.294362 48 H 7.851352 7.200011 6.471300 8.093520 11.928966 41 42 43 44 45 41 H 0.000000 42 H 6.227519 0.000000 43 H 10.484704 7.616168 0.000000 44 H 5.801616 4.167719 9.289891 0.000000 45 H 11.662319 9.219388 2.255159 10.080938 0.000000 46 H 8.488825 8.010558 4.795826 7.443543 4.298394 47 H 13.211280 11.115114 4.702440 11.253961 2.452106 48 H 10.531210 10.157103 6.345176 8.983121 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743424 0.0623747 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8713677060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3059 376. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 3.96D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000002 -0.000001563 -0.000001062 2 9 -0.000000003 -0.000000391 -0.000000407 3 9 -0.000000381 0.000001977 -0.000000069 4 8 -0.000000073 0.000000835 0.000000281 5 7 0.000000398 -0.000000124 0.000001428 6 7 -0.000000105 -0.000000453 -0.000000664 7 7 0.000000407 0.000000448 0.000001756 8 7 0.000000623 0.000000032 0.000002453 9 7 0.000000108 -0.000000562 0.000000062 10 6 -0.000000017 0.000000284 0.000000040 11 6 -0.000000250 0.000000035 -0.000000766 12 6 0.000000213 -0.000000400 0.000000588 13 6 -0.000000141 0.000000745 0.000000033 14 6 -0.000000479 0.000000655 -0.000001336 15 6 -0.000000097 -0.000000542 -0.000000808 16 6 -0.000000127 0.000000389 -0.000000223 17 6 -0.000000244 0.000001572 0.000000199 18 6 0.000000022 -0.000001028 -0.000000697 19 6 -0.000000213 0.000000776 -0.000000249 20 6 -0.000000319 0.000001989 0.000000175 21 6 0.000000514 -0.000000343 0.000001698 22 6 0.000000065 -0.000001730 -0.000000921 23 6 -0.000000315 0.000001575 -0.000000033 24 6 0.000000031 -0.000000952 -0.000000546 25 6 0.000000574 0.000000555 0.000002414 26 6 0.000000088 -0.000001594 -0.000000660 27 6 -0.000000058 -0.000000230 -0.000000275 28 6 0.000000124 -0.000001496 -0.000000472 29 6 -0.000000049 -0.000000114 -0.000000148 30 6 0.000000070 -0.000000748 -0.000000232 31 6 0.000000176 -0.000000594 -0.000000118 32 1 -0.000000217 -0.000000326 -0.000001020 33 1 0.000000310 -0.000000676 0.000000630 34 1 0.000000243 -0.000000835 0.000000367 35 1 -0.000000492 0.000001000 -0.000001086 36 1 -0.000000569 0.000001090 -0.000001336 37 1 -0.000000609 0.000000451 -0.000001907 38 1 0.000000080 0.000000893 0.000000859 39 1 -0.000000251 0.000001880 0.000000373 40 1 -0.000000196 0.000000463 -0.000000415 41 1 -0.000000399 0.000002616 0.000000331 42 1 0.000000573 -0.000000781 0.000001531 43 1 0.000000163 -0.000002338 -0.000001038 44 1 0.000000604 0.000000962 0.000002870 45 1 0.000000163 -0.000002154 -0.000000884 46 1 -0.000000099 0.000000263 -0.000000200 47 1 0.000000215 -0.000001969 -0.000000593 48 1 -0.000000062 0.000000458 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002870 RMS 0.000000895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000025 Search for a local minimum. Step number 56 out of a maximum of 288 All quantities 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 56 DE= 2.73D-12 DEPred=-5.28D-12 R=-5.16D-01 Trust test=-5.16D-01 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00104 0.00221 0.00286 0.00338 0.00503 Eigenvalues --- 0.00625 0.00934 0.01248 0.01498 0.01544 Eigenvalues --- 0.01768 0.01827 0.01954 0.02033 0.02052 Eigenvalues --- 0.02117 0.02125 0.02156 0.02168 0.02171 Eigenvalues --- 0.02184 0.02188 0.02201 0.02213 0.02230 Eigenvalues --- 0.02237 0.02263 0.02270 0.02282 0.02457 Eigenvalues --- 0.02499 0.02770 0.02915 0.04145 0.04578 Eigenvalues --- 0.04844 0.04932 0.05362 0.05474 0.05566 Eigenvalues --- 0.05610 0.05758 0.06371 0.06743 0.07224 Eigenvalues --- 0.07538 0.08522 0.08631 0.09605 0.12466 Eigenvalues --- 0.15226 0.15327 0.15784 0.15992 0.15996 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16007 Eigenvalues --- 0.16013 0.16021 0.16074 0.16609 0.17614 Eigenvalues --- 0.18216 0.19808 0.20741 0.22064 0.22334 Eigenvalues --- 0.22961 0.23170 0.23396 0.23516 0.23611 Eigenvalues --- 0.23996 0.24207 0.24605 0.24811 0.24962 Eigenvalues --- 0.25042 0.25072 0.25297 0.25410 0.25810 Eigenvalues --- 0.26141 0.27451 0.28489 0.29527 0.30482 Eigenvalues --- 0.31731 0.32417 0.33734 0.34455 0.34465 Eigenvalues --- 0.34637 0.34671 0.34883 0.34934 0.35372 Eigenvalues --- 0.35416 0.35433 0.35457 0.35500 0.35553 Eigenvalues --- 0.35585 0.35727 0.35816 0.35835 0.35886 Eigenvalues --- 0.36047 0.41276 0.41523 0.42052 0.42236 Eigenvalues --- 0.43148 0.44140 0.45124 0.45192 0.46230 Eigenvalues --- 0.46547 0.47066 0.47177 0.47453 0.47773 Eigenvalues --- 0.47946 0.48136 0.48818 0.49333 0.51799 Eigenvalues --- 0.53586 0.54578 0.55174 0.56991 0.58435 Eigenvalues --- 0.61353 0.63590 1.25605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.49723349D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04072727D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 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2.10571 A59 2.25449 -0.00000 0.00000 0.00000 0.00000 2.25449 A60 2.06900 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 0.00000 0.00000 0.00000 0.00000 2.12519 A64 2.08611 -0.00000 0.00000 -0.00000 -0.00000 2.08611 A65 2.07189 0.00000 0.00000 -0.00000 -0.00000 2.07189 A66 2.00203 -0.00000 0.00000 0.00000 0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 -0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A71 2.07155 0.00000 0.00000 -0.00000 -0.00000 2.07155 A72 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A73 2.07413 -0.00000 0.00000 -0.00000 -0.00000 2.07413 A74 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A75 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A76 2.09851 -0.00000 0.00000 -0.00000 -0.00000 2.09851 A77 2.09331 -0.00000 0.00000 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0.00979 -0.00000 0.00000 -0.00000 -0.00000 0.00979 D103 0.00348 -0.00000 0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 0.00000 0.00000 -0.00000 -0.00000 -3.13265 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 0.00000 0.00000 3.13437 D112 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-9.675997D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763579 -1.595278 2.560102 2 9 0 -3.572669 -1.272270 1.666705 3 9 0 -6.950199 -1.307328 -1.571090 4 8 0 -0.926175 0.488304 -1.189481 5 7 0 -2.337259 2.045229 0.855980 6 7 0 1.552301 -0.731091 0.280553 7 7 0 -2.056198 2.825222 -0.211327 8 7 0 -3.813808 3.660730 0.926677 9 7 0 8.536351 1.812173 -1.368975 10 6 0 -1.598770 -0.113583 -0.111396 11 6 0 -0.842047 -1.436824 0.230531 12 6 0 -1.565822 0.843142 1.104106 13 6 0 -3.049142 -0.441381 -0.492669 14 6 0 -0.675947 -2.318584 -1.010145 15 6 0 0.497083 -1.198511 0.876668 16 6 0 -3.964458 -0.998953 0.401753 17 6 0 -3.519973 -0.193040 -1.784364 18 6 0 2.634599 -0.650785 1.128935 19 6 0 -5.275865 -1.299042 0.071110 20 6 0 -4.827792 -0.476985 -2.166578 21 6 0 -3.386794 2.555500 1.518557 22 6 0 2.388947 -1.078327 2.411137 23 6 0 -5.685234 -1.026165 -1.225838 24 6 0 3.909280 -0.131162 0.612457 25 6 0 -2.971919 3.777372 -0.126772 26 6 0 5.071605 -0.109656 1.399198 27 6 0 3.974886 0.359389 -0.700584 28 6 0 6.261749 0.388730 0.895842 29 6 0 5.160127 0.859844 -1.215765 30 6 0 6.313208 0.878156 -0.418298 31 6 0 7.538607 1.392787 -0.942221 32 1 0 -1.464037 -1.965960 0.958897 33 1 0 -0.528815 1.131602 1.293873 34 1 0 -1.974416 0.369029 1.996216 35 1 0 -0.042102 -1.822148 -1.746421 36 1 0 -1.646862 -2.529382 -1.465647 37 1 0 -0.212381 -3.269206 -0.733921 38 1 0 -1.187111 1.430099 -1.201665 39 1 0 -2.826930 0.228628 -2.503487 40 1 0 -5.949621 -1.729886 0.802044 41 1 0 -5.179897 -0.279686 -3.172804 42 1 0 -3.793341 2.101893 2.411755 43 1 0 3.058307 -1.114257 3.258713 44 1 0 -3.024289 4.579921 -0.849812 45 1 0 5.054324 -0.489613 2.415232 46 1 0 3.078629 0.343125 -1.310270 47 1 0 7.153829 0.399564 1.512867 48 1 0 5.198831 1.237907 -2.231895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439092 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610418 4.273330 6.297522 0.000000 5 N 5.076664 3.631710 6.197542 2.932419 0.000000 6 N 2.562273 5.336629 8.720845 3.129021 4.813288 7 N 5.930665 4.755642 6.548142 2.773972 1.351490 8 N 7.158643 4.994025 6.384152 4.783391 2.189757 9 N 9.352238 12.859141 15.798904 9.556372 11.101357 10 C 3.861737 2.898357 5.673934 1.406030 2.478236 11 C 2.833733 3.089655 6.369625 2.393665 3.840773 12 C 3.673136 2.969667 6.385351 2.407405 1.449722 13 C 5.018738 2.372205 4.138974 2.420093 2.916996 14 C 3.916896 4.080600 6.379932 2.823721 5.028444 15 C 1.749970 4.146381 7.839985 3.023240 4.307641 16 C 5.231482 1.352149 3.591915 3.738331 3.481543 17 C 6.260150 3.616268 3.612973 2.746981 3.657879 18 C 2.537916 6.261438 9.979455 4.399055 5.662364 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961491 3.835144 6.096328 4.202548 1.341979 22 C 1.712089 6.011045 10.155305 5.138951 5.874704 23 C 7.499629 3.590308 1.341039 4.994356 4.997637 24 C 3.978994 7.641540 11.139099 5.197340 6.619307 25 C 7.073797 5.392249 6.615659 4.016514 2.090194 26 C 4.702538 8.726208 12.441093 6.559892 7.734978 27 C 4.976473 8.076630 11.085721 4.927072 6.716258 28 C 6.077493 10.003445 13.546879 7.484967 8.757197 29 C 6.293999 9.440141 12.307838 6.097688 7.868167 30 C 6.766618 10.329672 13.491599 7.290773 8.821361 31 C 8.191202 11.720472 14.751664 8.516558 10.059420 32 H 2.768309 2.329920 6.077220 3.305788 4.106428 33 H 3.272536 3.896492 7.442483 2.595914 2.072904 34 H 3.416590 2.314487 6.347776 3.355846 2.059476 35 H 4.387110 4.941325 6.929472 2.535736 5.195848 36 H 4.784290 3.885960 5.443337 3.114817 5.176260 37 H 3.821665 4.587188 7.067391 3.851743 5.940212 38 H 5.206630 4.606651 6.390865 0.977350 2.436212 39 H 6.469801 4.494366 4.497763 2.325277 3.850433 40 H 6.940890 2.570400 2.609880 5.841366 5.225282 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869974 3.462481 6.119771 4.877828 2.131624 43 H 2.446470 6.821239 11.114606 6.183100 6.698329 44 H 8.006781 6.393882 7.112856 4.610725 3.131517 45 H 4.433280 8.694702 12.675488 7.051003 7.968199 46 H 4.908833 7.464023 10.167075 4.009254 6.076318 47 H 6.775794 10.857092 14.537808 8.520388 9.655074 48 H 7.117699 9.921657 12.430358 6.258133 8.184094 6 7 8 9 10 6 N 0.000000 7 N 5.090243 0.000000 8 N 6.964244 2.254399 0.000000 9 N 7.613546 10.703668 12.696992 0.000000 10 C 3.234840 2.975870 4.497714 10.392820 0.000000 11 C 2.496690 4.453587 5.941467 10.053295 1.562213 12 C 3.588752 2.428883 3.608839 10.445528 1.547208 13 C 4.674942 3.425753 4.407559 11.835119 1.535057 14 C 3.025083 5.385346 7.024930 10.102393 2.553700 15 C 1.298968 4.888088 6.496037 8.873385 2.558503 16 C 5.524587 4.317596 4.691576 12.934764 2.577534 17 C 5.502849 3.704995 4.720977 12.228997 2.548756 18 C 1.377523 5.990201 7.759640 6.865595 4.443919 19 C 6.854946 5.239807 5.241082 14.231332 3.867770 20 C 6.838027 4.733847 5.264701 13.582221 3.844791 21 C 6.060445 2.199029 1.324460 12.290311 3.602469 22 C 2.315154 6.471038 7.945845 7.773983 4.816201 23 C 7.398527 5.388165 5.486579 14.502763 4.332895 24 C 2.454675 6.708633 8.609487 5.395591 5.555438 25 C 6.400056 1.323738 1.353564 11.740756 4.126173 26 C 3.744736 7.874826 9.663832 4.833288 6.839285 27 C 2.832083 6.534040 8.614556 4.833662 5.624632 28 C 4.879700 8.737881 10.593572 3.511325 7.940692 29 C 4.217399 7.546320 9.641914 3.511309 6.917360 30 C 5.073885 8.595398 10.588112 2.592014 7.979795 31 C 6.468531 9.728636 11.726622 1.163399 9.297907 32 H 3.329166 4.967444 6.097713 10.940796 2.143591 33 H 2.971108 2.732558 4.162030 9.472654 2.161034 34 H 4.073266 3.303456 3.919512 11.130292 2.194551 35 H 2.800206 5.292556 7.171692 9.324195 2.831204 36 H 4.064198 5.514767 6.981142 11.070513 2.769908 37 H 3.253504 6.388648 7.984477 10.137258 3.502509 38 H 3.791054 1.918971 4.050319 9.732404 1.934193 39 H 5.277273 3.548285 4.951694 11.529045 2.710643 40 H 7.586065 6.077390 5.799653 15.069933 4.730403 41 H 7.579705 5.307381 5.847976 13.991609 4.714263 42 H 6.414336 3.228223 2.153102 12.899579 4.011330 43 H 3.359212 7.329314 8.687051 7.745221 5.835011 44 H 7.101391 2.103291 2.150387 11.898671 4.960479 45 H 4.108446 8.273238 9.903782 5.634089 7.126634 46 H 2.452414 5.808178 7.969700 5.652281 4.850148 47 H 5.845861 9.678908 11.457219 3.494545 8.916812 48 H 4.846291 7.696604 9.852629 3.494775 7.247787 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069809 0.000000 15 C 1.505840 2.911297 3.876085 2.488097 0.000000 16 C 3.157609 3.104846 1.395952 3.814339 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458247 5.914250 4.279828 2.220949 19 C 4.438822 4.406864 2.451882 4.834027 5.829748 20 C 4.749062 4.804223 2.442711 4.686858 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439588 22 C 3.914446 4.587001 6.197629 4.757834 2.438891 23 C 5.074063 5.088468 2.797945 5.177821 6.532326 24 C 4.942240 5.582807 7.052459 5.333101 3.584987 25 C 5.643745 3.478775 4.235294 6.573623 6.148193 26 C 6.172393 6.711956 8.344803 6.612009 4.731268 27 C 5.224577 5.847253 7.072583 5.375651 4.124305 28 C 7.364727 7.843515 9.450382 7.687260 5.979220 29 C 6.587302 7.114806 8.343149 6.648643 5.509907 30 C 7.548363 8.024840 9.455173 7.708290 6.310055 31 C 8.922858 9.347737 10.754844 9.014310 7.720507 32 H 1.094245 2.814694 2.635136 2.150012 2.107541 33 H 2.797430 1.092979 3.466706 4.151377 2.579913 34 H 2.767852 1.089768 2.829549 4.236448 3.133509 35 H 2.167193 4.189391 3.538460 1.091014 2.749589 36 H 2.172195 4.240768 2.696817 1.092974 3.442986 37 H 2.164319 4.703356 4.012731 1.093103 2.717557 38 H 3.223275 2.409257 2.733545 3.788218 3.750409 39 H 3.766742 3.870756 2.131121 3.653093 4.950882 40 H 5.147798 5.092093 3.427726 5.607337 6.468997 41 H 5.633702 5.710887 3.427738 5.396273 7.033531 42 H 5.098077 2.873367 3.931635 6.400637 5.626446 43 H 4.948404 5.464093 7.199067 5.798121 3.498729 44 H 6.490805 4.461888 5.034049 7.289019 6.983629 45 H 6.359034 6.879071 8.609551 6.922020 4.861909 46 H 4.573181 5.258341 6.231652 4.612116 3.718026 47 H 8.303658 8.740490 10.432160 8.663678 6.875381 48 H 7.050528 7.552832 8.594997 6.975266 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648124 6.824631 0.000000 19 C 1.385340 2.783735 8.007163 0.000000 20 C 2.759370 1.391798 8.159527 2.425654 0.000000 21 C 3.770290 4.299011 6.832952 4.530032 4.985244 22 C 6.664059 7.300774 1.373746 8.017093 8.567287 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924216 7.806560 1.470228 9.274906 9.174915 25 C 4.906908 4.337297 7.253855 5.578288 5.069973 26 C 9.134341 9.162818 2.510949 10.499933 10.528426 27 C 8.129786 7.592936 2.482733 9.429862 8.963024 28 C 10.331751 10.158939 3.780363 11.689537 11.537148 29 C 9.451430 8.762191 3.762700 10.734372 10.121743 30 C 10.479811 9.985242 4.273612 11.801963 11.358467 31 C 11.825700 11.203403 5.702207 13.133296 12.566738 32 H 2.738178 3.859482 4.307831 3.970262 4.827058 33 H 4.139901 4.491908 3.634735 5.471531 5.748345 34 H 2.893778 4.122797 4.799502 4.169899 5.117260 35 H 4.547216 3.840705 4.099328 5.565009 4.988870 36 H 3.346736 3.011415 5.347138 4.128562 3.849929 37 H 4.530109 4.637499 4.293210 5.492585 5.581311 38 H 4.023046 2.901097 4.936319 5.077999 4.221680 39 H 3.352811 1.084089 6.617866 3.867765 2.148219 40 H 2.152991 3.867117 8.657953 1.083438 3.411888 41 H 3.843448 2.165784 8.927990 3.401657 1.084156 42 H 3.699275 4.790497 7.109238 4.386668 5.355542 43 H 7.582529 8.339966 2.220425 8.924874 9.593251 44 H 5.794322 4.888788 7.956051 6.362381 5.528001 45 H 9.254834 9.552127 2.745106 10.623695 10.892629 46 H 7.371381 6.637302 2.671093 8.625688 7.994832 47 H 11.260849 11.187178 4.655543 12.627795 12.564469 48 H 9.793136 8.846775 4.630079 11.020853 10.172428 21 22 23 24 25 21 C 0.000000 22 C 6.881903 0.000000 23 C 5.063878 8.855660 0.000000 24 C 7.827635 2.538461 9.809948 0.000000 25 C 2.090980 7.665356 5.625299 7.948207 0.000000 26 C 8.869150 3.026384 11.110374 1.403718 9.062884 27 C 7.996363 3.776908 9.773105 1.403218 7.763373 28 C 9.908433 4.409871 12.216131 2.425840 9.888845 29 C 9.132448 4.958867 11.008133 2.426748 8.707930 30 C 10.032693 5.218558 12.175434 2.803578 9.731599 31 C 11.259294 6.623474 13.446254 4.232192 10.808439 32 H 4.945080 4.212170 4.845079 5.688501 6.036410 33 H 3.200939 3.826932 6.131358 4.664289 3.871316 34 H 2.646437 4.615836 5.108657 6.064888 4.137499 35 H 6.403971 4.873249 5.722721 4.902771 6.523934 36 H 6.147264 5.781243 4.315741 6.398491 6.582059 37 H 7.005552 4.632305 5.935094 5.352396 7.591966 38 H 3.674879 5.668574 5.125127 5.630433 3.138570 39 H 4.680237 7.284713 3.372951 7.430685 4.273568 40 H 5.044404 8.517361 2.162736 9.989485 6.329241 41 H 5.767353 9.439578 2.145524 9.846999 5.532919 42 H 1.081130 6.952301 5.157140 8.219147 3.150568 43 H 7.618044 1.080610 9.826926 2.948440 8.470724 44 H 3.136696 8.482494 6.216931 8.509226 1.081487 45 H 9.018271 2.729622 11.352683 2.165551 9.438725 46 H 7.395847 4.042902 8.870591 2.147512 7.057184 47 H 10.758848 5.069038 13.205103 3.408739 10.799480 48 H 9.461231 5.900690 11.162484 3.409931 8.811446 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143534 8.076899 7.522889 8.394713 33 H 5.737293 4.985729 6.842664 6.223841 7.057553 34 H 7.087453 6.532000 8.309370 7.839606 8.647185 35 H 6.243201 4.689251 7.183876 5.876892 7.031751 36 H 7.694167 6.366661 8.754320 7.608179 8.721867 37 H 6.515632 5.540850 7.612554 6.793016 7.738446 38 H 6.950314 5.295632 7.808297 6.372819 7.561289 39 H 8.816589 7.037916 9.704904 8.114785 9.397448 40 H 11.155679 10.252746 12.394147 11.584677 12.596353 41 H 11.226104 9.504228 12.161904 10.585113 11.875158 42 H 9.192578 8.548001 10.312019 9.739926 10.566412 43 H 2.918970 4.322936 4.254899 5.323126 5.299481 44 H 9.622562 8.174571 10.336532 8.997642 10.053762 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375657 3.252958 0.000000 34 H 10.009001 2.605512 1.778923 0.000000 35 H 8.273433 3.059628 4.266721 4.747887 0.000000 36 H 10.001510 2.495853 4.718874 4.526872 1.776025 37 H 9.047396 2.476030 4.855841 4.878030 1.774296 38 H 8.729654 4.034592 2.598107 3.460082 3.490690 39 H 10.546903 4.319930 4.529529 4.581902 3.540353 40 H 13.954420 4.494530 6.149402 4.651209 6.434436 41 H 13.020484 5.807072 6.601173 6.116756 5.550738 42 H 11.839131 4.907533 3.584446 2.546365 6.838151 43 H 6.633716 5.144526 4.666040 5.396512 5.930010 44 H 11.033637 6.968097 4.765887 5.189771 7.119258 45 H 4.581221 6.840288 5.920915 7.093379 6.713313 46 H 4.596591 5.578243 4.518507 6.038774 3.823297 47 H 2.676191 8.953781 7.720548 9.141084 8.206119 48 H 2.676153 8.052312 6.726684 8.371819 6.088268 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994815 4.822070 0.000000 39 H 3.174317 4.711908 2.413976 0.000000 40 H 4.929032 6.135522 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769810 2.498563 4.300578 42 H 6.410173 7.181035 4.505612 5.348147 4.682226 43 H 6.816214 5.593061 6.662755 8.345197 9.357190 44 H 7.267651 8.338409 3.663387 4.659115 7.148417 45 H 8.007982 6.736578 7.464768 9.317931 11.190508 46 H 5.532241 4.920554 4.403390 6.025986 9.500976 47 H 9.741787 8.530473 8.831872 10.759919 13.294368 48 H 7.851313 7.199945 6.471365 8.093531 11.928980 41 42 43 44 45 41 H 0.000000 42 H 6.227499 0.000000 43 H 10.484700 7.616170 0.000000 44 H 5.801613 4.167719 9.289867 0.000000 45 H 11.662311 9.219386 2.255154 10.080907 0.000000 46 H 8.488826 8.010662 4.795829 7.443660 4.298394 47 H 13.211271 11.115145 4.702439 11.253965 2.452105 48 H 10.531210 10.157219 6.345179 8.983258 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743430 0.0623743 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8707629706 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3383 493. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000050 -0.000001620 -0.000001016 2 9 -0.000000140 -0.000000412 -0.000000449 3 9 -0.000000444 0.000001967 -0.000000085 4 8 -0.000000048 0.000000836 0.000000391 5 7 0.000000316 -0.000000220 0.000001413 6 7 -0.000000311 -0.000000365 -0.000000554 7 7 0.000000475 0.000000494 0.000001647 8 7 0.000000708 -0.000000030 0.000002390 9 7 0.000000155 -0.000000503 0.000000036 10 6 -0.000000098 0.000000181 -0.000000000 11 6 -0.000000193 0.000000014 -0.000000805 12 6 0.000000297 -0.000000373 0.000000601 13 6 -0.000000215 0.000000784 0.000000005 14 6 -0.000000512 0.000000725 -0.000001310 15 6 0.000000065 -0.000000557 -0.000000911 16 6 -0.000000086 0.000000406 -0.000000215 17 6 -0.000000175 0.000001562 0.000000258 18 6 -0.000000056 -0.000001090 -0.000000868 19 6 -0.000000171 0.000000779 -0.000000173 20 6 -0.000000327 0.000001999 0.000000150 21 6 0.000000560 -0.000000226 0.000001798 22 6 0.000000080 -0.000001819 -0.000000865 23 6 -0.000000300 0.000001575 -0.000000021 24 6 0.000000035 -0.000000955 -0.000000557 25 6 0.000000471 0.000000595 0.000002439 26 6 0.000000335 -0.000001547 -0.000000615 27 6 0.000000013 -0.000000143 -0.000000428 28 6 0.000000170 -0.000001389 -0.000000815 29 6 0.000000266 -0.000000072 0.000000048 30 6 0.000000156 -0.000000696 -0.000000280 31 6 -0.000000320 -0.000000829 0.000000119 32 1 -0.000000221 -0.000000303 -0.000001080 33 1 0.000000269 -0.000000597 0.000000655 34 1 0.000000291 -0.000000810 0.000000333 35 1 -0.000000471 0.000001000 -0.000001125 36 1 -0.000000553 0.000001105 -0.000001295 37 1 -0.000000586 0.000000466 -0.000001895 38 1 0.000000088 0.000000799 0.000000930 39 1 -0.000000259 0.000001832 0.000000350 40 1 -0.000000223 0.000000472 -0.000000422 41 1 -0.000000415 0.000002610 0.000000318 42 1 0.000000588 -0.000000782 0.000001524 43 1 0.000000194 -0.000002318 -0.000000973 44 1 0.000000609 0.000000921 0.000002880 45 1 0.000000150 -0.000002201 -0.000000875 46 1 -0.000000154 0.000000275 -0.000000182 47 1 0.000000142 -0.000002008 -0.000000608 48 1 -0.000000105 0.000000466 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002880 RMS 0.000000900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000071 Search for a local minimum. Step number 57 out of a maximum of 288 All quantities 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 57 DE= 2.00D-11 DEPred=-9.68D-12 R=-2.07D+00 Trust test=-2.07D+00 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00107 0.00190 0.00306 0.00339 0.00508 Eigenvalues --- 0.00623 0.00938 0.01253 0.01497 0.01548 Eigenvalues --- 0.01767 0.01835 0.01959 0.02036 0.02053 Eigenvalues --- 0.02117 0.02124 0.02159 0.02168 0.02170 Eigenvalues --- 0.02185 0.02190 0.02201 0.02214 0.02230 Eigenvalues --- 0.02237 0.02263 0.02270 0.02283 0.02460 Eigenvalues --- 0.02500 0.02779 0.02920 0.04139 0.04595 Eigenvalues --- 0.04859 0.04930 0.05351 0.05474 0.05570 Eigenvalues --- 0.05606 0.05761 0.06348 0.06762 0.07222 Eigenvalues --- 0.07520 0.08520 0.08626 0.09590 0.12467 Eigenvalues --- 0.15275 0.15288 0.15790 0.15992 0.15996 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16013 0.16022 0.16070 0.16590 0.17622 Eigenvalues --- 0.18237 0.19854 0.20685 0.22063 0.22331 Eigenvalues --- 0.22961 0.23175 0.23328 0.23513 0.23681 Eigenvalues --- 0.23999 0.24208 0.24600 0.24850 0.24969 Eigenvalues --- 0.25044 0.25074 0.25298 0.25426 0.25809 Eigenvalues --- 0.26138 0.27455 0.28504 0.29505 0.30502 Eigenvalues --- 0.31793 0.32430 0.33738 0.34452 0.34465 Eigenvalues --- 0.34638 0.34686 0.34873 0.34937 0.35378 Eigenvalues --- 0.35416 0.35433 0.35459 0.35500 0.35557 Eigenvalues --- 0.35585 0.35736 0.35816 0.35839 0.35890 Eigenvalues --- 0.36054 0.41289 0.41597 0.42052 0.42236 Eigenvalues --- 0.43169 0.44161 0.45123 0.45193 0.46233 Eigenvalues --- 0.46550 0.47064 0.47198 0.47461 0.47781 Eigenvalues --- 0.47943 0.48138 0.48831 0.49321 0.51817 Eigenvalues --- 0.53586 0.54573 0.55173 0.56990 0.58432 Eigenvalues --- 0.61350 0.63643 1.25606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-7.96677745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30473 0.69527 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 -0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 -0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 -0.00000 0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 -0.00000 0.00000 -0.00000 2.60314 R12 2.50150 0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 -0.00000 0.00000 2.90084 R19 2.89342 -0.00000 -0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 -0.00000 0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 -0.00000 0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 0.00000 -0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 0.00000 -0.00000 0.00000 -0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 -0.00000 -0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 -0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 -0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 -0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 -0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 -0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 -0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 -0.00000 -0.00000 0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 -0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 0.00000 -0.00000 0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 -0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 0.00000 1.92548 A15 1.94227 -0.00000 -0.00000 0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 -0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 -0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 -0.00000 0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 -0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 -0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 -0.00000 0.00000 -0.00000 1.89632 A25 1.94563 0.00000 -0.00000 0.00000 0.00000 1.94563 A26 1.90543 -0.00000 -0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 -0.00000 0.00000 2.14799 A28 2.10610 -0.00000 -0.00000 0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 -0.00000 0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 -0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 -0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 -0.00000 -0.00000 0.00000 -0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 -0.00000 0.00000 2.08306 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 -0.00000 0.00000 2.13449 A43 2.05669 0.00000 -0.00000 0.00000 -0.00000 2.05669 A44 2.09197 -0.00000 -0.00000 0.00000 -0.00000 2.09197 A45 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 -0.00000 -0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 A49 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 0.00000 2.06651 A52 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -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 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.397630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595302 2.560099 2 9 0 -3.572668 -1.272256 1.666715 3 9 0 -6.950207 -1.307322 -1.571071 4 8 0 -0.926174 0.488287 -1.189492 5 7 0 -2.337244 2.045232 0.855963 6 7 0 1.552297 -0.731094 0.280556 7 7 0 -2.056183 2.825216 -0.211350 8 7 0 -3.813786 3.660740 0.926652 9 7 0 8.536335 1.812213 -1.368958 10 6 0 -1.598768 -0.113590 -0.111400 11 6 0 -0.842050 -1.436831 0.230533 12 6 0 -1.565812 0.843143 1.104095 13 6 0 -3.049142 -0.441384 -0.492667 14 6 0 -0.675953 -2.318598 -1.010139 15 6 0 0.497081 -1.198520 0.876669 16 6 0 -3.964459 -0.998945 0.401762 17 6 0 -3.519976 -0.193051 -1.784363 18 6 0 2.634597 -0.650795 1.128936 19 6 0 -5.275868 -1.299031 0.071125 20 6 0 -4.827798 -0.476993 -2.166571 21 6 0 -3.386774 2.555513 1.518539 22 6 0 2.388949 -1.078349 2.411134 23 6 0 -5.685240 -1.026162 -1.225824 24 6 0 3.909276 -0.131163 0.612460 25 6 0 -2.971900 3.777370 -0.126801 26 6 0 5.071610 -0.109692 1.399188 27 6 0 3.974870 0.359432 -0.700565 28 6 0 6.261751 0.388705 0.895836 29 6 0 5.160107 0.859898 -1.215742 30 6 0 6.313198 0.878176 -0.418287 31 6 0 7.538593 1.392818 -0.942207 32 1 0 -1.464041 -1.965963 0.958901 33 1 0 -0.528803 1.131600 1.293856 34 1 0 -1.974405 0.369038 1.996210 35 1 0 -0.042107 -1.822167 -1.746418 36 1 0 -1.646868 -2.529395 -1.465640 37 1 0 -0.212389 -3.269220 -0.733911 38 1 0 -1.187106 1.430083 -1.201680 39 1 0 -2.826933 0.228608 -2.503491 40 1 0 -5.949625 -1.729866 0.802063 41 1 0 -5.179904 -0.279700 -3.172797 42 1 0 -3.793320 2.101914 2.411742 43 1 0 3.058311 -1.114282 3.258709 44 1 0 -3.024269 4.579914 -0.849846 45 1 0 5.054339 -0.489686 2.415209 46 1 0 3.078606 0.343194 -1.310241 47 1 0 7.153838 0.399512 1.512851 48 1 0 5.198803 1.237996 -2.231860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610428 4.273331 6.297522 0.000000 5 N 5.076681 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336624 8.720845 3.129017 4.813274 7 N 5.930682 4.755642 6.548143 2.773971 1.351490 8 N 7.158660 4.994024 6.384152 4.783390 2.189757 9 N 9.352237 12.859129 15.798902 9.556362 11.101319 10 C 3.861745 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673151 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916888 4.080605 6.379936 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307639 16 C 5.231484 1.352148 3.591915 3.738332 3.481544 17 C 6.260154 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261434 9.979455 4.399057 5.662356 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961507 3.835144 6.096330 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138959 5.874710 23 C 7.499629 3.590308 1.341039 4.994355 4.997638 24 C 3.978994 7.641533 11.139099 5.197338 6.619290 25 C 7.073815 5.392248 6.615658 4.016513 2.090194 26 C 4.702538 8.726206 12.441095 6.559898 7.734980 27 C 4.976473 8.076617 11.085718 4.927056 6.716210 28 C 6.077493 10.003441 13.546880 7.484970 8.757190 29 C 6.293999 9.440127 12.307835 6.097672 7.868116 30 C 6.766618 10.329663 13.491598 7.290767 8.821331 31 C 8.191202 11.720461 14.751663 8.516549 10.059384 32 H 2.768308 2.329922 6.077218 3.305788 4.106430 33 H 3.272556 3.896493 7.442484 2.595914 2.072904 34 H 3.416603 2.314488 6.347777 3.355846 2.059476 35 H 4.387105 4.941330 6.929478 2.535733 5.195846 36 H 4.784283 3.885968 5.443343 3.114814 5.176260 37 H 3.821652 4.587194 7.067395 3.851741 5.940212 38 H 5.206642 4.606651 6.390866 0.977350 2.436210 39 H 6.469806 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869989 3.462481 6.119773 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183109 6.698338 44 H 8.006800 6.393881 7.112855 4.610724 3.131517 45 H 4.433281 8.694705 12.675491 7.051016 7.968221 46 H 4.908832 7.464006 10.167070 4.009226 6.076249 47 H 6.775794 10.857090 14.537810 8.520395 9.655078 48 H 7.117698 9.921640 12.430354 6.258109 8.184025 6 7 8 9 10 6 N 0.000000 7 N 5.090230 0.000000 8 N 6.964229 2.254399 0.000000 9 N 7.613547 10.703629 12.696943 0.000000 10 C 3.234834 2.975870 4.497713 10.392809 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588738 2.428883 3.608840 10.445499 1.547208 13 C 4.674939 3.425753 4.407558 11.835112 1.535057 14 C 3.025089 5.385344 7.024930 10.102406 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524584 4.317596 4.691575 12.934756 2.577534 17 C 5.502848 3.704995 4.720977 12.228993 2.548756 18 C 1.377523 5.990195 7.759632 6.865595 4.443917 19 C 6.854944 5.239807 5.241082 14.231326 3.867771 20 C 6.838026 4.733848 5.264701 13.582219 3.844791 21 C 6.060430 2.199029 1.324460 12.290267 3.602469 22 C 2.315154 6.471047 7.945852 7.773982 4.816205 23 C 7.398526 5.388165 5.486579 14.502760 4.332895 24 C 2.454675 6.708617 8.609467 5.395591 5.555433 25 C 6.400043 1.323738 1.353564 11.740710 4.126173 26 C 3.744736 7.874831 9.663835 4.833288 6.839287 27 C 2.832085 6.533990 8.614501 4.833662 5.624616 28 C 4.879700 8.737876 10.593564 3.511325 7.940691 29 C 4.217400 7.546266 9.641853 3.511309 6.917344 30 C 5.073885 8.595367 10.588074 2.592014 7.979786 31 C 6.468531 9.728600 11.726577 1.163399 9.297896 32 H 3.329166 4.967445 6.097714 10.940798 2.143590 33 H 2.971091 2.732558 4.162031 9.472621 2.161034 34 H 4.073253 3.303456 3.919512 11.130263 2.194551 35 H 2.800212 5.292552 7.171690 9.324208 2.831203 36 H 4.064203 5.514765 6.981143 11.070525 2.769908 37 H 3.253513 6.388646 7.984477 10.137278 3.502509 38 H 3.791047 1.918970 4.050318 9.732384 1.934193 39 H 5.277272 3.548287 4.951695 11.529043 2.710643 40 H 7.586063 6.077390 5.799652 15.069927 4.730404 41 H 7.579706 5.307382 5.847976 13.991610 4.714263 42 H 6.414321 3.228223 2.153102 12.899535 4.011330 43 H 3.359212 7.329325 8.687061 7.745219 5.835015 44 H 7.101378 2.103291 2.150387 11.898622 4.960478 45 H 4.108445 8.273265 9.903810 5.634089 7.126642 46 H 2.452417 5.808102 7.969621 5.652280 4.850123 47 H 5.845860 9.678915 11.457225 3.494545 8.916814 48 H 4.846292 7.696528 9.852544 3.494774 7.247765 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686861 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587005 6.197631 4.757831 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582792 7.052456 5.333107 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711956 8.344805 6.612005 4.731267 27 C 5.224579 5.847215 7.072572 5.375671 4.124306 28 C 7.364726 7.843508 9.450382 7.687260 5.979219 29 C 6.587304 7.114767 8.343138 6.648662 5.509908 30 C 7.548364 8.024816 9.455167 7.708300 6.310055 31 C 8.922859 9.347710 10.754838 9.014322 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797430 1.092979 3.466706 4.151375 2.579911 34 H 2.767853 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733546 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147799 5.092094 3.427727 5.607343 6.468996 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931636 6.400639 5.626443 43 H 4.948404 5.464100 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359032 6.879088 8.609558 6.922006 4.861908 46 H 4.573184 5.258287 6.231636 4.612148 3.718027 47 H 8.303657 8.740491 10.432163 8.663673 6.875380 48 H 7.050530 7.552782 8.594982 6.975293 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832943 4.530032 4.985246 22 C 6.664059 7.300777 1.373746 8.017092 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806560 1.470228 9.274903 9.174915 25 C 4.906908 4.337297 7.253849 5.578287 5.069973 26 C 9.134341 9.162822 2.510949 10.499933 10.528429 27 C 8.129776 7.592929 2.482733 9.429855 8.963020 28 C 10.331749 10.158941 3.780362 11.689536 11.537151 29 C 9.451419 8.762185 3.762700 10.734365 10.121739 30 C 10.479804 9.985239 4.273612 11.801958 11.358467 31 C 11.825692 11.203400 5.702207 13.133290 12.566737 32 H 2.738177 3.859479 4.307831 3.970261 4.827055 33 H 4.139901 4.491909 3.634725 5.471532 5.748345 34 H 2.893779 4.122798 4.799492 4.169900 5.117261 35 H 4.547221 3.840708 4.099331 5.565015 4.988874 36 H 3.346743 3.011415 5.347139 4.128569 3.849932 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023046 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699276 4.790498 7.109228 4.386669 5.355544 43 H 7.582529 8.339970 2.220425 8.924873 9.593253 44 H 5.794321 4.888787 7.956046 6.362380 5.528000 45 H 9.254838 9.552134 2.745106 10.623697 10.892635 46 H 7.371367 6.637291 2.671093 8.625677 7.994825 47 H 11.260849 11.187183 4.655543 12.627796 12.564474 48 H 9.793122 8.846765 4.630079 11.020843 10.172422 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 5.063879 8.855661 0.000000 24 C 7.827615 2.538461 9.809947 0.000000 25 C 2.090980 7.665365 5.625299 7.948189 0.000000 26 C 8.869151 3.026384 11.110375 1.403718 9.062889 27 C 7.996311 3.776907 9.773101 1.403218 7.763318 28 C 9.908423 4.409871 12.216132 2.425840 9.888839 29 C 9.132392 4.958866 11.008128 2.426748 8.707869 30 C 10.032657 5.218558 12.175432 2.803577 9.731564 31 C 11.259253 6.623473 13.446251 4.232192 10.808397 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826939 6.131359 4.664270 3.871316 34 H 2.646437 4.615837 5.108658 6.064871 4.137499 35 H 6.403970 4.873247 5.722727 4.902777 6.523931 36 H 6.147267 5.781239 4.315747 6.398496 6.582058 37 H 7.005553 4.632298 5.935098 5.352405 7.591964 38 H 3.674878 5.668583 5.125128 5.630426 3.138569 39 H 4.680239 7.284717 3.372950 7.430686 4.273568 40 H 5.044404 8.517359 2.162736 9.989481 6.329240 41 H 5.767355 9.439580 2.145524 9.847001 5.532919 42 H 1.081130 6.952304 5.157142 8.219126 3.150568 43 H 7.618052 1.080610 9.826927 2.948440 8.470737 44 H 3.136696 8.482504 6.216930 8.509209 1.081487 45 H 9.018295 2.729623 11.352686 2.165551 9.438754 46 H 7.395775 4.042900 8.870584 2.147512 7.057104 47 H 10.758851 5.069039 13.205106 3.408739 10.799488 48 H 9.461156 5.900688 11.162478 3.409931 8.811361 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143536 8.076899 7.522892 8.394714 33 H 5.737293 4.985682 6.842656 6.223794 7.057524 34 H 7.087450 6.531964 8.309360 7.839569 8.647160 35 H 6.243197 4.689274 7.183876 5.876914 7.031762 36 H 7.694164 6.366679 8.754320 7.608198 8.721877 37 H 6.515626 5.540881 7.612554 6.793048 7.738462 38 H 6.950320 5.295602 7.808297 6.372788 7.561274 39 H 8.816595 7.037911 9.704908 8.114779 9.397447 40 H 11.155678 10.252739 12.394145 11.584670 12.596347 41 H 11.226108 9.504226 12.161908 10.585112 11.875159 42 H 9.192576 8.547951 10.312008 9.739872 10.566376 43 H 2.918971 4.322934 4.254899 5.323124 5.299479 44 H 9.622569 8.174515 10.336528 8.997578 10.053726 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375625 3.252961 0.000000 34 H 10.008974 2.605515 1.778923 0.000000 35 H 8.273445 3.059628 4.266717 4.747886 0.000000 36 H 10.001521 2.495852 4.718873 4.526875 1.776025 37 H 9.047414 2.476030 4.855839 4.878031 1.774296 38 H 8.729636 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319927 4.529530 4.581902 3.540353 40 H 13.954414 4.494530 6.149402 4.651210 6.434442 41 H 13.020485 5.807069 6.601174 6.116757 5.550741 42 H 11.839090 4.907536 3.584446 2.546366 6.838151 43 H 6.633715 5.144526 4.666050 5.396515 5.930007 44 H 11.033593 6.968098 4.765888 5.189772 7.119255 45 H 4.581221 6.840285 5.920935 7.093392 6.713300 46 H 4.596591 5.578248 4.518441 6.038725 3.823334 47 H 2.676191 8.953780 7.720550 9.141082 8.206114 48 H 2.676153 8.052316 6.726623 8.371772 6.088299 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174314 4.711906 2.413978 0.000000 40 H 4.929040 6.135528 6.056555 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348149 4.682228 43 H 6.816210 5.593053 6.662764 8.345202 9.357187 44 H 7.267648 8.338407 3.663385 4.659115 7.148415 45 H 8.007969 6.736556 7.464786 9.317940 11.190509 46 H 5.532270 4.920603 4.403341 6.025974 9.500966 47 H 9.741783 8.530465 8.831880 10.759926 13.294368 48 H 7.851340 7.199989 6.471321 8.093521 11.928970 41 42 43 44 45 41 H 0.000000 42 H 6.227502 0.000000 43 H 10.484702 7.616175 0.000000 44 H 5.801613 4.167719 9.289881 0.000000 45 H 11.662317 9.219407 2.255158 10.080939 0.000000 46 H 8.488822 8.010594 4.795826 7.443578 4.298394 47 H 13.211276 11.115145 4.702440 11.253976 2.452106 48 H 10.531207 10.157148 6.345176 8.983167 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711324792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2296 1792. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000056 -0.000001562 -0.000001045 2 9 -0.000000032 -0.000000414 -0.000000344 3 9 -0.000000360 0.000001981 -0.000000059 4 8 -0.000000073 0.000000814 0.000000322 5 7 0.000000277 -0.000000083 0.000001397 6 7 -0.000000023 -0.000000358 -0.000000704 7 7 0.000000468 0.000000423 0.000001728 8 7 0.000000604 -0.000000018 0.000002560 9 7 0.000000125 -0.000000549 0.000000051 10 6 -0.000000062 0.000000338 0.000000065 11 6 -0.000000232 -0.000000007 -0.000000860 12 6 0.000000254 -0.000000406 0.000000581 13 6 -0.000000103 0.000000770 -0.000000009 14 6 -0.000000488 0.000000689 -0.000001311 15 6 -0.000000168 -0.000000628 -0.000000735 16 6 -0.000000174 0.000000388 -0.000000268 17 6 -0.000000245 0.000001565 0.000000194 18 6 0.000000048 -0.000001071 -0.000000640 19 6 -0.000000239 0.000000776 -0.000000270 20 6 -0.000000328 0.000001980 0.000000202 21 6 0.000000570 -0.000000321 0.000001741 22 6 0.000000048 -0.000001748 -0.000000967 23 6 -0.000000309 0.000001576 -0.000000023 24 6 0.000000047 -0.000000948 -0.000000560 25 6 0.000000599 0.000000536 0.000002348 26 6 0.000000040 -0.000001596 -0.000000675 27 6 -0.000000055 -0.000000243 -0.000000237 28 6 0.000000121 -0.000001508 -0.000000428 29 6 -0.000000075 -0.000000123 -0.000000171 30 6 0.000000092 -0.000000729 -0.000000266 31 6 0.000000152 -0.000000605 -0.000000092 32 1 -0.000000224 -0.000000321 -0.000001023 33 1 0.000000291 -0.000000647 0.000000641 34 1 0.000000262 -0.000000827 0.000000350 35 1 -0.000000485 0.000001006 -0.000001101 36 1 -0.000000565 0.000001094 -0.000001325 37 1 -0.000000599 0.000000449 -0.000001903 38 1 0.000000077 0.000000868 0.000000885 39 1 -0.000000253 0.000001864 0.000000369 40 1 -0.000000192 0.000000468 -0.000000418 41 1 -0.000000400 0.000002617 0.000000329 42 1 0.000000579 -0.000000771 0.000001500 43 1 0.000000131 -0.000002327 -0.000001059 44 1 0.000000598 0.000000980 0.000002851 45 1 0.000000170 -0.000002141 -0.000000897 46 1 -0.000000096 0.000000266 -0.000000202 47 1 0.000000225 -0.000001962 -0.000000593 48 1 -0.000000054 0.000000464 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002851 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000022 Search for a local minimum. Step number 58 out of a maximum of 288 All quantities 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 58 DE= -6.68D-11 DEPred=-2.40D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00110 0.00219 0.00283 0.00334 0.00502 Eigenvalues --- 0.00624 0.00940 0.01259 0.01497 0.01543 Eigenvalues --- 0.01769 0.01834 0.01957 0.02035 0.02052 Eigenvalues --- 0.02117 0.02124 0.02157 0.02168 0.02171 Eigenvalues --- 0.02185 0.02188 0.02201 0.02213 0.02230 Eigenvalues --- 0.02237 0.02263 0.02270 0.02282 0.02459 Eigenvalues --- 0.02500 0.02773 0.02915 0.04162 0.04571 Eigenvalues --- 0.04842 0.04934 0.05359 0.05466 0.05562 Eigenvalues --- 0.05606 0.05764 0.06367 0.06779 0.07224 Eigenvalues --- 0.07524 0.08527 0.08620 0.09599 0.12427 Eigenvalues --- 0.15203 0.15310 0.15786 0.15992 0.15996 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16009 Eigenvalues --- 0.16013 0.16021 0.16065 0.16604 0.17627 Eigenvalues --- 0.18196 0.19820 0.20792 0.22061 0.22325 Eigenvalues --- 0.22961 0.23166 0.23408 0.23515 0.23605 Eigenvalues --- 0.23996 0.24210 0.24605 0.24821 0.24965 Eigenvalues --- 0.25042 0.25073 0.25293 0.25416 0.25810 Eigenvalues --- 0.26095 0.27433 0.28490 0.29480 0.30507 Eigenvalues --- 0.31769 0.32438 0.33731 0.34452 0.34466 Eigenvalues --- 0.34637 0.34677 0.34851 0.34937 0.35373 Eigenvalues --- 0.35416 0.35433 0.35460 0.35499 0.35556 Eigenvalues --- 0.35585 0.35736 0.35816 0.35831 0.35888 Eigenvalues --- 0.36040 0.41289 0.41560 0.42046 0.42236 Eigenvalues --- 0.43164 0.44152 0.45121 0.45195 0.46227 Eigenvalues --- 0.46546 0.47064 0.47187 0.47462 0.47786 Eigenvalues --- 0.47949 0.48136 0.48827 0.49316 0.51811 Eigenvalues --- 0.53586 0.54563 0.55172 0.56989 0.58430 Eigenvalues --- 0.61347 0.63653 1.25604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-6.95899356D-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: 0.71752 0.28248 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 -0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 -0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 -0.00000 0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 0.00000 -0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 -0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 -0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 -0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06172 0.00000 -0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.888801D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595310 2.560095 2 9 0 -3.572668 -1.272254 1.666715 3 9 0 -6.950209 -1.307318 -1.571068 4 8 0 -0.926175 0.488286 -1.189493 5 7 0 -2.337241 2.045232 0.855963 6 7 0 1.552297 -0.731095 0.280555 7 7 0 -2.056183 2.825214 -0.211351 8 7 0 -3.813780 3.660741 0.926656 9 7 0 8.536333 1.812219 -1.368955 10 6 0 -1.598768 -0.113591 -0.111402 11 6 0 -0.842050 -1.436833 0.230530 12 6 0 -1.565809 0.843142 1.104094 13 6 0 -3.049143 -0.441384 -0.492667 14 6 0 -0.675953 -2.318599 -1.010143 15 6 0 0.497081 -1.198524 0.876666 16 6 0 -3.964459 -0.998944 0.401762 17 6 0 -3.519977 -0.193050 -1.784362 18 6 0 2.634596 -0.650798 1.128935 19 6 0 -5.275869 -1.299028 0.071126 20 6 0 -4.827799 -0.476991 -2.166570 21 6 0 -3.386768 2.555514 1.518543 22 6 0 2.388949 -1.078356 2.411132 23 6 0 -5.685242 -1.026159 -1.225822 24 6 0 3.909275 -0.131163 0.612461 25 6 0 -2.971898 3.777370 -0.126799 26 6 0 5.071606 -0.109680 1.399193 27 6 0 3.974872 0.359422 -0.700568 28 6 0 6.261746 0.388718 0.895842 29 6 0 5.160109 0.859889 -1.215745 30 6 0 6.313197 0.878179 -0.418285 31 6 0 7.538591 1.392822 -0.942204 32 1 0 -1.464042 -1.965965 0.958897 33 1 0 -0.528800 1.131598 1.293853 34 1 0 -1.974401 0.369037 1.996209 35 1 0 -0.042107 -1.822167 -1.746421 36 1 0 -1.646869 -2.529394 -1.465644 37 1 0 -0.212389 -3.269221 -0.733917 38 1 0 -1.187106 1.430082 -1.201682 39 1 0 -2.826935 0.228607 -2.503491 40 1 0 -5.949626 -1.729862 0.802066 41 1 0 -5.179907 -0.279698 -3.172796 42 1 0 -3.793312 2.101916 2.411747 43 1 0 3.058311 -1.114292 3.258706 44 1 0 -3.024269 4.579914 -0.849845 45 1 0 5.054332 -0.489664 2.415218 46 1 0 3.078610 0.343174 -1.310248 47 1 0 7.153831 0.399535 1.512860 48 1 0 5.198807 1.237978 -2.231865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610430 4.273331 6.297522 0.000000 5 N 5.076683 3.631709 6.197543 2.932418 0.000000 6 N 2.562273 5.336624 8.720845 3.129018 4.813272 7 N 5.930685 4.755640 6.548140 2.773971 1.351490 8 N 7.158662 4.994023 6.384153 4.783391 2.189757 9 N 9.352237 12.859128 15.798903 9.556362 11.101313 10 C 3.861746 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369626 2.393664 3.840773 12 C 3.673153 2.969668 6.385352 2.407404 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916888 4.080608 6.379938 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231484 1.352149 3.591915 3.738332 3.481543 17 C 6.260154 3.616268 3.612973 2.746980 3.657880 18 C 2.537916 6.261433 9.979455 4.399058 5.662354 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136316 4.658346 21 C 5.961508 3.835143 6.096332 4.202548 1.341979 22 C 1.712090 6.011042 10.155304 5.138960 5.874710 23 C 7.499629 3.590307 1.341039 4.994355 4.997637 24 C 3.978994 7.641532 11.139099 5.197339 6.619286 25 C 7.073818 5.392246 6.615657 4.016513 2.090194 26 C 4.702538 8.726203 12.441094 6.559896 7.734970 27 C 4.976473 8.076618 11.085720 4.927059 6.716213 28 C 6.077493 10.003438 13.546879 7.484968 8.757180 29 C 6.293999 9.440128 12.307837 6.097674 7.868117 30 C 6.766618 10.329661 13.491598 7.290766 8.821326 31 C 8.191202 11.720460 14.751663 8.516549 10.059379 32 H 2.768308 2.329924 6.077217 3.305788 4.106430 33 H 3.272560 3.896494 7.442484 2.595913 2.072904 34 H 3.416603 2.314489 6.347778 3.355846 2.059476 35 H 4.387104 4.941333 6.929480 2.535732 5.195846 36 H 4.784282 3.885972 5.443345 3.114812 5.176260 37 H 3.821650 4.587197 7.067397 3.851740 5.940212 38 H 5.206645 4.606651 6.390865 0.977350 2.436210 39 H 6.469806 4.494366 4.497763 2.325277 3.850436 40 H 6.940888 2.570399 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755788 5.451325 42 H 5.869989 3.462482 6.119778 4.877828 2.131624 43 H 2.446470 6.821236 11.114605 6.183111 6.698339 44 H 8.006803 6.393879 7.112852 4.610724 3.131517 45 H 4.433281 8.694701 12.675489 7.051013 7.968207 46 H 4.908832 7.464008 10.167073 4.009232 6.076258 47 H 6.775795 10.857086 14.537809 8.520392 9.655064 48 H 7.117699 9.921641 12.430357 6.258113 8.184030 6 7 8 9 10 6 N 0.000000 7 N 5.090229 0.000000 8 N 6.964226 2.254399 0.000000 9 N 7.613546 10.703625 12.696935 0.000000 10 C 3.234833 2.975869 4.497714 10.392807 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588735 2.428883 3.608839 10.445494 1.547208 13 C 4.674938 3.425751 4.407559 11.835111 1.535057 14 C 3.025090 5.385342 7.024931 10.102406 2.553699 15 C 1.298968 4.888088 6.496036 8.873384 2.558503 16 C 5.524584 4.317594 4.691575 12.934755 2.577534 17 C 5.502848 3.704994 4.720980 12.228993 2.548756 18 C 1.377523 5.990195 7.759629 6.865595 4.443917 19 C 6.854944 5.239804 5.241082 14.231325 3.867771 20 C 6.838027 4.733846 5.264704 13.582220 3.844791 21 C 6.060427 2.199029 1.324460 12.290259 3.602470 22 C 2.315154 6.471049 7.945852 7.773982 4.816205 23 C 7.398527 5.388163 5.486580 14.502760 4.332896 24 C 2.454675 6.708615 8.609462 5.395591 5.555432 25 C 6.400041 1.323738 1.353564 11.740705 4.126173 26 C 3.744736 7.874823 9.663822 4.833288 6.839284 27 C 2.832084 6.533995 8.614504 4.833662 5.624617 28 C 4.879700 8.737868 10.593551 3.511325 7.940688 29 C 4.217399 7.546269 9.641854 3.511309 6.917345 30 C 5.073885 8.595364 10.588068 2.592014 7.979785 31 C 6.468531 9.728596 11.726570 1.163399 9.297895 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971087 2.732558 4.162030 9.472614 2.161034 34 H 4.073249 3.303456 3.919512 11.130257 2.194551 35 H 2.800213 5.292550 7.171690 9.324209 2.831203 36 H 4.064203 5.514764 6.981145 11.070526 2.769908 37 H 3.253514 6.388645 7.984478 10.137280 3.502509 38 H 3.791047 1.918969 4.050318 9.732383 1.934193 39 H 5.277272 3.548286 4.951699 11.529043 2.710643 40 H 7.586063 6.077387 5.799652 15.069926 4.730404 41 H 7.579706 5.307380 5.847980 13.991611 4.714263 42 H 6.414317 3.228223 2.153102 12.899526 4.011331 43 H 3.359212 7.329329 8.687061 7.745220 5.835016 44 H 7.101378 2.103291 2.150387 11.898618 4.960478 45 H 4.108446 8.273252 9.903792 5.634089 7.126638 46 H 2.452415 5.808115 7.969633 5.652280 4.850127 47 H 5.845861 9.678904 11.457207 3.494545 8.916810 48 H 4.846292 7.696536 9.852551 3.494774 7.247767 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069812 0.000000 15 C 1.505841 2.911295 3.876086 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814346 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458237 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834035 5.829747 20 C 4.749061 4.804224 2.442711 4.686861 6.175455 21 C 4.906466 2.533748 3.624962 6.123703 5.439585 22 C 3.914446 4.587005 6.197631 4.757831 2.438891 23 C 5.074064 5.088469 2.797945 5.177827 6.532326 24 C 4.942240 5.582788 7.052455 5.333108 3.584987 25 C 5.643744 3.478775 4.235293 6.573621 6.148193 26 C 6.172393 6.711947 8.344802 6.612009 4.731268 27 C 5.224578 5.847216 7.072574 5.375668 4.124305 28 C 7.364727 7.843500 9.450380 7.687263 5.979220 29 C 6.587303 7.114767 8.343139 6.648660 5.509907 30 C 7.548364 8.024811 9.455167 7.708301 6.310055 31 C 8.922859 9.347705 10.754837 9.014322 7.720507 32 H 1.094245 2.814698 2.635134 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151374 2.579912 34 H 2.767853 1.089768 2.829551 4.236450 3.133504 35 H 2.167194 4.189388 3.538464 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012734 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788215 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607346 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931639 6.400641 5.626442 43 H 4.948404 5.464100 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034046 7.289016 6.983630 45 H 6.359034 6.879076 8.609554 6.922013 4.861909 46 H 4.573183 5.258293 6.231639 4.612141 3.718026 47 H 8.303658 8.740480 10.432160 8.663678 6.875380 48 H 7.050529 7.552784 8.594984 6.975289 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159529 2.425654 0.000000 21 C 3.770291 4.299015 6.832939 4.530034 4.985249 22 C 6.664058 7.300777 1.373746 8.017092 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806560 1.470228 9.274903 9.174916 25 C 4.906906 4.337297 7.253848 5.578286 5.069972 26 C 9.134338 9.162821 2.510949 10.499931 10.528429 27 C 8.129777 7.592931 2.482733 9.429856 8.963022 28 C 10.331747 10.158940 3.780363 11.689534 11.537150 29 C 9.451420 8.762186 3.762700 10.734366 10.121741 30 C 10.479803 9.985239 4.273612 11.801957 11.358467 31 C 11.825691 11.203400 5.702207 13.133290 12.566738 32 H 2.738178 3.859478 4.307831 3.970261 4.827054 33 H 4.139902 4.491909 3.634723 5.471532 5.748346 34 H 2.893780 4.122799 4.799488 4.169901 5.117262 35 H 4.547223 3.840708 4.099331 5.565018 4.988875 36 H 3.346746 3.011415 5.347140 4.128572 3.849932 37 H 4.530116 4.637499 4.293214 5.492593 5.581313 38 H 4.023045 2.901097 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927993 3.401657 1.084156 42 H 3.699279 4.790503 7.109223 4.386673 5.355549 43 H 7.582528 8.339970 2.220425 8.924872 9.593253 44 H 5.794319 4.888787 7.956046 6.362377 5.527999 45 H 9.254835 9.552132 2.745106 10.623695 10.892633 46 H 7.371370 6.637295 2.671093 8.625680 7.994828 47 H 11.260846 11.187181 4.655543 12.627793 12.564472 48 H 9.793123 8.846768 4.630079 11.020844 10.172424 21 22 23 24 25 21 C 0.000000 22 C 6.881906 0.000000 23 C 5.063882 8.855660 0.000000 24 C 7.827609 2.538461 9.809947 0.000000 25 C 2.090980 7.665366 5.625298 7.948187 0.000000 26 C 8.869138 3.026384 11.110374 1.403718 9.062878 27 C 7.996313 3.776908 9.773102 1.403218 7.763324 28 C 9.908410 4.409872 12.216131 2.425840 9.888829 29 C 9.132392 4.958867 11.008130 2.426748 8.707872 30 C 10.032650 5.218558 12.175432 2.803577 9.731560 31 C 11.259246 6.623473 13.446251 4.232192 10.808392 32 H 4.945084 4.212170 4.845076 5.688502 6.036411 33 H 3.200938 3.826940 6.131360 4.664265 3.871316 34 H 2.646437 4.615835 5.108659 6.064867 4.137499 35 H 6.403970 4.873247 5.722729 4.902779 6.523930 36 H 6.147269 5.781239 4.315749 6.398497 6.582057 37 H 7.005554 4.632298 5.935100 5.352407 7.591964 38 H 3.674878 5.668585 5.125127 5.630426 3.138569 39 H 4.680242 7.284718 3.372950 7.430687 4.273570 40 H 5.044405 8.517358 2.162736 9.989480 6.329238 41 H 5.767359 9.439580 2.145524 9.847002 5.532919 42 H 1.081130 6.952300 5.157147 8.219119 3.150568 43 H 7.618050 1.080610 9.826926 2.948440 8.470739 44 H 3.136696 8.482506 6.216927 8.509207 1.081487 45 H 9.018276 2.729623 11.352684 2.165551 9.438739 46 H 7.395784 4.042901 8.870587 2.147512 7.057117 47 H 10.758834 5.069039 13.205104 3.408739 10.799474 48 H 9.461161 5.900689 11.162480 3.409931 8.811369 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143536 8.076900 7.522891 8.394714 33 H 5.737283 4.985683 6.842646 6.223793 7.057518 34 H 7.087441 6.531964 8.309351 7.839568 8.647155 35 H 6.243201 4.689270 7.183880 5.876912 7.031763 36 H 7.694167 6.366676 8.754324 7.608195 8.721878 37 H 6.515632 5.540877 7.612559 6.793044 7.738464 38 H 6.950316 5.295606 7.808293 6.372791 7.561273 39 H 8.816594 7.037913 9.704907 8.114781 9.397448 40 H 11.155676 10.252740 12.394143 11.584670 12.596347 41 H 11.226108 9.504228 12.161908 10.585114 11.875160 42 H 9.192562 8.547951 10.311993 9.739871 10.566368 43 H 2.918971 4.322935 4.254899 5.323125 5.299480 44 H 9.622559 8.174522 10.336518 8.997583 10.053723 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375619 3.252963 0.000000 34 H 10.008968 2.605517 1.778923 0.000000 35 H 8.273446 3.059628 4.266716 4.747886 0.000000 36 H 10.001522 2.495852 4.718873 4.526876 1.776025 37 H 9.047416 2.476030 4.855839 4.878031 1.774296 38 H 8.729634 4.034592 2.598106 3.460080 3.490686 39 H 10.546902 4.319925 4.529530 4.581903 3.540352 40 H 13.954413 4.494531 6.149403 4.651211 6.434445 41 H 13.020486 5.807067 6.601174 6.116758 5.550742 42 H 11.839081 4.907538 3.584444 2.546366 6.838152 43 H 6.633716 5.144525 4.666051 5.396513 5.930007 44 H 11.033590 6.968098 4.765888 5.189772 7.119253 45 H 4.581220 6.840287 5.920922 7.093379 6.713307 46 H 4.596591 5.578246 4.518447 6.038729 3.823326 47 H 2.676191 8.953781 7.720537 9.141071 8.206120 48 H 2.676153 8.052314 6.726625 8.371773 6.088294 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994810 4.822066 0.000000 39 H 3.174311 4.711904 2.413978 0.000000 40 H 4.929044 6.135532 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410180 7.181039 4.505612 5.348153 4.682231 43 H 6.816209 5.593052 6.662767 8.345203 9.357186 44 H 7.267647 8.338406 3.663385 4.659115 7.148412 45 H 8.007976 6.736567 7.464780 9.317938 11.190506 46 H 5.532264 4.920593 4.403350 6.025978 9.500968 47 H 9.741788 8.530474 8.831874 10.759924 13.294365 48 H 7.851335 7.199982 6.471326 8.093524 11.928972 41 42 43 44 45 41 H 0.000000 42 H 6.227507 0.000000 43 H 10.484703 7.616172 0.000000 44 H 5.801612 4.167719 9.289884 0.000000 45 H 11.662316 9.219387 2.255157 10.080925 0.000000 46 H 8.488825 8.010601 4.795827 7.443592 4.298394 47 H 13.211276 11.115126 4.702439 11.253961 2.452105 48 H 10.531210 10.157151 6.345177 8.983178 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711486771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 846. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3400 709. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 846. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001531 -0.000001033 2 9 0.000000039 -0.000000416 -0.000000274 3 9 -0.000000305 0.000001991 -0.000000042 4 8 -0.000000063 0.000000825 0.000000280 5 7 0.000000323 0.000000007 0.000001359 6 7 0.000000213 -0.000000293 -0.000000867 7 7 0.000000395 0.000000374 0.000001827 8 7 0.000000520 0.000000038 0.000002624 9 7 0.000000189 -0.000000517 0.000000028 10 6 -0.000000008 0.000000374 0.000000054 11 6 -0.000000319 0.000000009 -0.000000952 12 6 0.000000179 -0.000000350 0.000000585 13 6 -0.000000027 0.000000751 0.000000016 14 6 -0.000000491 0.000000645 -0.000001337 15 6 -0.000000360 -0.000000676 -0.000000558 16 6 -0.000000247 0.000000371 -0.000000294 17 6 -0.000000320 0.000001566 0.000000107 18 6 0.000000117 -0.000001089 -0.000000383 19 6 -0.000000283 0.000000782 -0.000000326 20 6 -0.000000342 0.000001955 0.000000257 21 6 0.000000591 -0.000000438 0.000001702 22 6 -0.000000002 -0.000001716 -0.000001085 23 6 -0.000000294 0.000001589 -0.000000055 24 6 0.000000056 -0.000000955 -0.000000562 25 6 0.000000718 0.000000499 0.000002270 26 6 -0.000000075 -0.000001627 -0.000000720 27 6 -0.000000059 -0.000000264 -0.000000154 28 6 0.000000110 -0.000001553 -0.000000379 29 6 -0.000000121 -0.000000097 -0.000000195 30 6 0.000000172 -0.000000692 -0.000000305 31 6 0.000000056 -0.000000651 -0.000000060 32 1 -0.000000233 -0.000000344 -0.000000975 33 1 0.000000331 -0.000000693 0.000000635 34 1 0.000000244 -0.000000859 0.000000387 35 1 -0.000000478 0.000001021 -0.000001094 36 1 -0.000000576 0.000001098 -0.000001327 37 1 -0.000000600 0.000000446 -0.000001890 38 1 0.000000076 0.000000897 0.000000854 39 1 -0.000000246 0.000001872 0.000000386 40 1 -0.000000177 0.000000471 -0.000000412 41 1 -0.000000385 0.000002615 0.000000345 42 1 0.000000568 -0.000000763 0.000001512 43 1 0.000000075 -0.000002330 -0.000001135 44 1 0.000000585 0.000001010 0.000002845 45 1 0.000000193 -0.000002156 -0.000000927 46 1 -0.000000088 0.000000296 -0.000000210 47 1 0.000000246 -0.000001981 -0.000000599 48 1 -0.000000055 0.000000488 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002845 RMS 0.000000900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000048 Search for a local minimum. Step number 59 out of a maximum of 288 All quantities 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 59 DE= 4.27D-11 DEPred=-1.89D-12 R=-2.26D+01 Trust test=-2.26D+01 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00106 0.00213 0.00290 0.00337 0.00504 Eigenvalues --- 0.00622 0.00937 0.01251 0.01497 0.01546 Eigenvalues --- 0.01769 0.01828 0.01954 0.02035 0.02052 Eigenvalues --- 0.02117 0.02125 0.02157 0.02168 0.02171 Eigenvalues --- 0.02184 0.02188 0.02201 0.02213 0.02230 Eigenvalues --- 0.02237 0.02263 0.02270 0.02283 0.02459 Eigenvalues --- 0.02500 0.02773 0.02921 0.04156 0.04577 Eigenvalues --- 0.04852 0.04936 0.05376 0.05474 0.05567 Eigenvalues --- 0.05609 0.05758 0.06387 0.06767 0.07227 Eigenvalues --- 0.07516 0.08513 0.08625 0.09601 0.12446 Eigenvalues --- 0.15253 0.15334 0.15790 0.15992 0.15996 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16008 Eigenvalues --- 0.16014 0.16022 0.16069 0.16615 0.17632 Eigenvalues --- 0.18200 0.19838 0.20712 0.22063 0.22341 Eigenvalues --- 0.22961 0.23173 0.23421 0.23515 0.23623 Eigenvalues --- 0.23998 0.24220 0.24608 0.24821 0.24967 Eigenvalues --- 0.25043 0.25077 0.25317 0.25449 0.25811 Eigenvalues --- 0.26180 0.27455 0.28490 0.29518 0.30509 Eigenvalues --- 0.31780 0.32442 0.33728 0.34454 0.34466 Eigenvalues --- 0.34629 0.34680 0.34880 0.34941 0.35376 Eigenvalues --- 0.35416 0.35433 0.35460 0.35499 0.35556 Eigenvalues --- 0.35585 0.35725 0.35816 0.35861 0.35892 Eigenvalues --- 0.36049 0.41289 0.41555 0.42034 0.42235 Eigenvalues --- 0.43166 0.44160 0.45123 0.45196 0.46217 Eigenvalues --- 0.46544 0.47060 0.47178 0.47462 0.47778 Eigenvalues --- 0.47954 0.48136 0.48833 0.49386 0.51808 Eigenvalues --- 0.53582 0.54566 0.55186 0.56987 0.58432 Eigenvalues --- 0.61359 0.63578 1.25606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.17635840D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05830478D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45470 R11 2.60314 0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90832 A14 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 -0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 -0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 -0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 -0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 -0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 0.00000 0.00000 0.00000 0.00000 2.07414 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 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-0.00000 -0.00823 D29 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D30 -0.92511 0.00000 0.00000 -0.00000 -0.00000 -0.92512 D31 1.24543 0.00000 0.00000 -0.00000 -0.00000 1.24543 D32 -2.98993 0.00000 0.00000 -0.00000 -0.00000 -2.98994 D33 -2.99522 -0.00000 0.00000 -0.00000 -0.00000 -2.99522 D34 -0.82467 -0.00000 0.00000 -0.00000 -0.00000 -0.82468 D35 1.22315 -0.00000 0.00000 -0.00000 -0.00000 1.22314 D36 1.17134 0.00000 0.00000 -0.00000 -0.00000 1.17134 D37 -2.94129 0.00000 0.00000 -0.00000 -0.00000 -2.94130 D38 -0.89347 0.00000 0.00000 -0.00000 -0.00000 -0.89348 D39 1.15900 -0.00000 0.00000 -0.00000 -0.00000 1.15900 D40 -0.92547 -0.00000 0.00000 -0.00000 -0.00000 -0.92547 D41 -3.02598 -0.00000 0.00000 -0.00000 -0.00000 -3.02598 D42 -3.07281 0.00000 0.00000 0.00000 0.00000 -3.07281 D43 1.12590 0.00000 0.00000 -0.00000 -0.00000 1.12590 D44 -0.97461 0.00000 0.00000 0.00000 0.00000 -0.97461 D45 -0.96650 -0.00000 0.00000 -0.00000 -0.00000 -0.96650 D46 -3.05097 -0.00000 0.00000 -0.00000 -0.00000 -3.05097 D47 1.13171 -0.00000 0.00000 -0.00000 -0.00000 1.13171 D48 -3.09827 -0.00000 0.00000 -0.00000 -0.00000 -3.09828 D49 0.04798 -0.00000 0.00000 -0.00000 -0.00000 0.04798 D50 1.12400 -0.00000 0.00000 -0.00000 -0.00000 1.12400 D51 -2.01293 -0.00000 0.00000 -0.00000 -0.00000 -2.01293 D52 -0.98887 0.00000 0.00000 -0.00000 -0.00000 -0.98887 D53 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 D54 1.12337 0.00000 0.00000 -0.00000 -0.00000 1.12337 D55 -0.97954 0.00000 0.00000 -0.00000 -0.00000 -0.97954 D56 -3.06759 0.00000 0.00000 -0.00000 -0.00000 -3.06759 D57 -1.07617 -0.00000 0.00000 -0.00000 -0.00000 -1.07617 D58 3.10410 -0.00000 0.00000 -0.00000 -0.00000 3.10410 D59 1.01605 -0.00000 0.00000 -0.00000 -0.00000 1.01605 D60 -3.12209 0.00000 0.00000 -0.00000 -0.00000 -3.12209 D61 1.05818 0.00000 0.00000 -0.00000 -0.00000 1.05818 D62 -1.02986 0.00000 0.00000 -0.00000 -0.00000 -1.02986 D63 1.92776 0.00000 0.00000 -0.00000 -0.00000 1.92776 D64 -1.24531 -0.00000 0.00000 -0.00000 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-3.14095 D83 3.13217 -0.00000 0.00000 -0.00000 -0.00000 3.13217 D84 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D85 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D86 -3.13714 -0.00000 0.00000 0.00001 0.00001 -3.13713 D87 3.13896 0.00000 0.00000 -0.00000 -0.00000 3.13896 D88 0.00102 0.00000 0.00000 0.00001 0.00001 0.00103 D89 -3.06417 0.00000 0.00000 0.00006 0.00006 -3.06411 D90 0.07828 0.00000 0.00000 0.00006 0.00006 0.07834 D91 0.08099 0.00000 0.00000 0.00007 0.00007 0.08105 D92 -3.05975 0.00000 0.00000 0.00007 0.00007 -3.05968 D93 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D95 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D96 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D101 -3.13727 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-0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.110320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595285 2.560108 2 9 0 -3.572669 -1.272249 1.666719 3 9 0 -6.950203 -1.307338 -1.571072 4 8 0 -0.926174 0.488285 -1.189492 5 7 0 -2.337248 2.045237 0.855954 6 7 0 1.552298 -0.731090 0.280560 7 7 0 -2.056188 2.825217 -0.211362 8 7 0 -3.813793 3.660743 0.926635 9 7 0 8.536338 1.812208 -1.368959 10 6 0 -1.598769 -0.113588 -0.111400 11 6 0 -0.842049 -1.436827 0.230540 12 6 0 -1.565815 0.843150 1.104092 13 6 0 -3.049142 -0.441387 -0.492667 14 6 0 -0.675951 -2.318600 -1.010127 15 6 0 0.497081 -1.198512 0.876676 16 6 0 -3.964459 -0.998945 0.401763 17 6 0 -3.519974 -0.193060 -1.784364 18 6 0 2.634598 -0.650789 1.128940 19 6 0 -5.275867 -1.299035 0.071126 20 6 0 -4.827795 -0.477007 -2.166573 21 6 0 -3.386781 2.555519 1.518527 22 6 0 2.388949 -1.078335 2.411140 23 6 0 -5.685237 -1.026173 -1.225825 24 6 0 3.909277 -0.131161 0.612462 25 6 0 -2.971906 3.777370 -0.126817 26 6 0 5.071626 -0.109746 1.399170 27 6 0 3.974857 0.359485 -0.700544 28 6 0 6.261767 0.388649 0.895817 29 6 0 5.160095 0.859950 -1.215722 30 6 0 6.313200 0.878174 -0.418287 31 6 0 7.538596 1.392813 -0.942207 32 1 0 -1.464041 -1.965956 0.958910 33 1 0 -0.528807 1.131608 1.293853 34 1 0 -1.974409 0.369048 1.996208 35 1 0 -0.042105 -1.822172 -1.746408 36 1 0 -1.646866 -2.529400 -1.465627 37 1 0 -0.212386 -3.269220 -0.733895 38 1 0 -1.187108 1.430081 -1.201686 39 1 0 -2.826931 0.228596 -2.503493 40 1 0 -5.949624 -1.729868 0.802066 41 1 0 -5.179900 -0.279720 -3.172801 42 1 0 -3.793327 2.101923 2.411731 43 1 0 3.058310 -1.114260 3.258716 44 1 0 -3.024276 4.579911 -0.849866 45 1 0 5.054366 -0.489786 2.415174 46 1 0 3.078582 0.343288 -1.310206 47 1 0 7.153866 0.399413 1.512816 48 1 0 5.198780 1.238089 -2.231825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439095 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610427 4.273331 6.297522 0.000000 5 N 5.076681 3.631710 6.197545 2.932419 0.000000 6 N 2.562273 5.336625 8.720844 3.129018 4.813278 7 N 5.930681 4.755641 6.548145 2.773972 1.351490 8 N 7.158660 4.994023 6.384155 4.783391 2.189757 9 N 9.352236 12.859131 15.798904 9.556365 11.101325 10 C 3.861745 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089656 6.369624 2.393664 3.840773 12 C 3.673151 2.969667 6.385353 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916889 4.080604 6.379933 2.823719 5.028444 15 C 1.749970 4.146380 7.839984 3.023242 4.307640 16 C 5.231485 1.352149 3.591915 3.738332 3.481544 17 C 6.260153 3.616268 3.612973 2.746981 3.657882 18 C 2.537916 6.261436 9.979455 4.399058 5.662361 19 C 6.538940 2.333992 2.345268 4.868624 4.520574 20 C 7.406453 4.111189 2.355565 4.136317 4.658348 21 C 5.961507 3.835143 6.096332 4.202548 1.341979 22 C 1.712089 6.011045 10.155305 5.138959 5.874713 23 C 7.499629 3.590308 1.341039 4.994356 4.997639 24 C 3.978993 7.641535 11.139099 5.197340 6.619296 25 C 7.073815 5.392248 6.615661 4.016513 2.090194 26 C 4.702537 8.726215 12.441098 6.559910 7.735015 27 C 4.976472 8.076611 11.085714 4.927045 6.716184 28 C 6.077492 10.003449 13.546884 7.484981 8.757222 29 C 6.293998 9.440122 12.307832 6.097663 7.868094 30 C 6.766617 10.329665 13.491599 7.290769 8.821337 31 C 8.191201 11.720463 14.751664 8.516552 10.059391 32 H 2.768308 2.329922 6.077216 3.305788 4.106429 33 H 3.272555 3.896492 7.442484 2.595914 2.072904 34 H 3.416603 2.314488 6.347778 3.355846 2.059477 35 H 4.387105 4.941329 6.929474 2.535733 5.195847 36 H 4.784283 3.885967 5.443339 3.114815 5.176261 37 H 3.821652 4.587193 7.067392 3.851741 5.940212 38 H 5.206642 4.606651 6.390866 0.977350 2.436211 39 H 6.469805 4.494366 4.497762 2.325278 3.850437 40 H 6.940889 2.570400 2.609880 5.841366 5.225283 41 H 8.361933 5.195118 2.599135 4.755789 5.451326 42 H 5.869990 3.462480 6.119775 4.877828 2.131624 43 H 2.446470 6.821238 11.114605 6.183108 6.698338 44 H 8.006799 6.393881 7.112858 4.610725 3.131517 45 H 4.433280 8.694720 12.675497 7.051035 7.968279 46 H 4.908831 7.463992 10.167062 4.009198 6.076191 47 H 6.775794 10.857103 14.537817 8.520412 9.655126 48 H 7.117697 9.921630 12.430349 6.258092 8.183984 6 7 8 9 10 6 N 0.000000 7 N 5.090233 0.000000 8 N 6.964233 2.254399 0.000000 9 N 7.613547 10.703636 12.696951 0.000000 10 C 3.234835 2.975870 4.497713 10.392812 0.000000 11 C 2.496691 4.453586 5.941467 10.053297 1.562213 12 C 3.588741 2.428883 3.608839 10.445504 1.547208 13 C 4.674939 3.425754 4.407559 11.835114 1.535057 14 C 3.025088 5.385344 7.024930 10.102406 2.553700 15 C 1.298969 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317596 4.691576 12.934758 2.577534 17 C 5.502848 3.704997 4.720979 12.228996 2.548756 18 C 1.377523 5.990200 7.759637 6.865595 4.443919 19 C 6.854944 5.239808 5.241083 14.231327 3.867771 20 C 6.838026 4.733850 5.264704 13.582221 3.844791 21 C 6.060434 2.199029 1.324460 12.290274 3.602469 22 C 2.315154 6.471049 7.945856 7.773981 4.816206 23 C 7.398526 5.388167 5.486581 14.502762 4.332895 24 C 2.454674 6.708624 8.609475 5.395591 5.555435 25 C 6.400046 1.323738 1.353565 11.740718 4.126173 26 C 3.744733 7.874869 9.663878 4.833288 6.839298 27 C 2.832087 6.533960 8.614470 4.833662 5.624607 28 C 4.879699 8.737911 10.593604 3.511325 7.940702 29 C 4.217401 7.546241 9.641826 3.511309 6.917337 30 C 5.073885 8.595374 10.588083 2.592014 7.979789 31 C 6.468531 9.728607 11.726586 1.163399 9.297899 32 H 3.329167 4.967445 6.097714 10.940798 2.143590 33 H 2.971095 2.732558 4.162031 9.472626 2.161034 34 H 4.073256 3.303456 3.919512 11.130268 2.194551 35 H 2.800211 5.292553 7.171690 9.324209 2.831203 36 H 4.064202 5.514767 6.981143 11.070526 2.769908 37 H 3.253510 6.388647 7.984477 10.137277 3.502509 38 H 3.791050 1.918971 4.050319 9.732389 1.934193 39 H 5.277272 3.548289 4.951698 11.529045 2.710643 40 H 7.586063 6.077391 5.799653 15.069928 4.730404 41 H 7.579705 5.307384 5.847980 13.991612 4.714263 42 H 6.414324 3.228223 2.153102 12.899542 4.011330 43 H 3.359212 7.329325 8.687062 7.745217 5.835015 44 H 7.101382 2.103291 2.150387 11.898632 4.960478 45 H 4.108441 8.273325 9.903882 5.634089 7.126661 46 H 2.452421 5.808037 7.969555 5.652280 4.850102 47 H 5.845858 9.678967 11.457287 3.494545 8.916830 48 H 4.846295 7.696480 9.852491 3.494774 7.247751 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505841 2.911296 3.876085 2.488097 0.000000 16 C 3.157609 3.104846 1.395952 3.814342 4.491181 17 C 3.574644 3.638083 1.397080 3.633983 4.922276 18 C 3.675874 4.458244 5.914250 4.279829 2.220949 19 C 4.438822 4.406865 2.451882 4.834030 5.829747 20 C 4.749060 4.804224 2.442711 4.686858 6.175454 21 C 4.906465 2.533748 3.624961 6.123702 5.439587 22 C 3.914446 4.587008 6.197632 4.757830 2.438891 23 C 5.074062 5.088470 2.797945 5.177822 6.532325 24 C 4.942240 5.582797 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172390 6.711983 8.344813 6.611989 4.731266 27 C 5.224581 5.847196 7.072565 5.375686 4.124307 28 C 7.364724 7.843532 9.450390 7.687246 5.979218 29 C 6.587306 7.114752 8.343133 6.648676 5.509909 30 C 7.548365 8.024821 9.455169 7.708299 6.310055 31 C 8.922860 9.347715 10.754840 9.014321 7.720508 32 H 1.094245 2.814696 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466706 4.151375 2.579912 34 H 2.767852 1.089768 2.829550 4.236449 3.133506 35 H 2.167193 4.189389 3.538461 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012732 1.093103 2.717556 38 H 3.223275 2.409257 2.733545 3.788216 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147798 5.092094 3.427727 5.607341 6.468996 41 H 5.633700 5.710889 3.427738 5.396271 7.033531 42 H 5.098077 2.873367 3.931636 6.400639 5.626444 43 H 4.948404 5.464100 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359027 6.879132 8.609571 6.921978 4.861904 46 H 4.573190 5.258243 6.231620 4.612182 3.718030 47 H 8.303654 8.740526 10.432175 8.663653 6.875378 48 H 7.050535 7.552752 8.594971 6.975317 6.140503 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824633 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391798 8.159528 2.425653 0.000000 21 C 3.770290 4.299014 6.832948 4.530033 4.985248 22 C 6.664060 7.300777 1.373746 8.017093 8.567289 23 C 2.368726 2.386296 8.654795 1.387126 1.386289 24 C 7.924214 7.806561 1.470228 9.274904 9.174915 25 C 4.906908 4.337299 7.253854 5.578289 5.069975 26 C 9.134349 9.162829 2.510948 10.499939 10.528435 27 C 8.129770 7.592923 2.482733 9.429850 8.963015 28 C 10.331757 10.158948 3.780362 11.689542 11.537156 29 C 9.451415 8.762180 3.762700 10.734361 10.121735 30 C 10.479806 9.985241 4.273611 11.801959 11.358468 31 C 11.825694 11.203402 5.702207 13.133292 12.566739 32 H 2.738177 3.859479 4.307831 3.970260 4.827054 33 H 4.139901 4.491909 3.634731 5.471532 5.748346 34 H 2.893779 4.122798 4.799496 4.169900 5.117262 35 H 4.547219 3.840705 4.099329 5.565012 4.988870 36 H 3.346741 3.011414 5.347138 4.128566 3.849929 37 H 4.530112 4.637498 4.293209 5.492589 5.581310 38 H 4.023046 2.901098 4.936321 5.077999 4.221681 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699276 4.790500 7.109233 4.386670 5.355546 43 H 7.582529 8.339969 2.220424 8.924874 9.593252 44 H 5.794322 4.888790 7.956051 6.362382 5.528003 45 H 9.254851 9.552145 2.745105 10.623707 10.892643 46 H 7.371354 6.637277 2.671094 8.625667 7.994814 47 H 11.260861 11.187193 4.655542 12.627805 12.564482 48 H 9.793112 8.846755 4.630079 11.020835 10.172414 21 22 23 24 25 21 C 0.000000 22 C 6.881912 0.000000 23 C 5.063881 8.855661 0.000000 24 C 7.827622 2.538460 9.809947 0.000000 25 C 2.090980 7.665368 5.625301 7.948197 0.000000 26 C 8.869190 3.026385 11.110380 1.403717 9.062931 27 C 7.996284 3.776905 9.773096 1.403218 7.763287 28 C 9.908459 4.409871 12.216137 2.425840 9.888879 29 C 9.132369 4.958864 11.008124 2.426748 8.707841 30 C 10.032665 5.218556 12.175433 2.803577 9.731572 31 C 11.259261 6.623472 13.446253 4.232192 10.808405 32 H 4.945081 4.212170 4.845076 5.688501 6.036410 33 H 3.200939 3.826942 6.131360 4.664277 3.871316 34 H 2.646437 4.615840 5.108658 6.064877 4.137499 35 H 6.403970 4.873247 5.722723 4.902776 6.523931 36 H 6.147266 5.781239 4.315743 6.398495 6.582059 37 H 7.005553 4.632296 5.935096 5.352401 7.591964 38 H 3.674879 5.668585 5.125128 5.630431 3.138569 39 H 4.680241 7.284717 3.372950 7.430687 4.273571 40 H 5.044405 8.517360 2.162736 9.989482 6.329241 41 H 5.767358 9.439580 2.145524 9.847001 5.532923 42 H 1.081130 6.952308 5.157143 8.219133 3.150568 43 H 7.618053 1.080610 9.826927 2.948438 8.470737 44 H 3.136696 8.482507 6.216932 8.509217 1.081487 45 H 9.018360 2.729625 11.352694 2.165551 9.438823 46 H 7.395716 4.042898 8.870574 2.147512 7.057035 47 H 10.758906 5.069039 13.205114 3.408739 10.799549 48 H 9.461110 5.900686 11.162471 3.409931 8.811306 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385880 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808398 6.143540 8.076896 7.522895 8.394714 33 H 5.737326 4.985658 6.842684 6.223775 7.057529 34 H 7.087476 6.531947 8.309383 7.839556 8.647165 35 H 6.243181 4.689291 7.183863 5.876929 7.031763 36 H 7.694149 6.366693 8.754308 7.608210 8.721877 37 H 6.515598 5.540904 7.612530 6.793067 7.738460 38 H 6.950343 5.295583 7.808318 6.372773 7.561279 39 H 8.816602 7.037904 9.704915 8.114774 9.397449 40 H 11.155684 10.252734 12.394151 11.584666 12.596348 41 H 11.226112 9.504221 12.161913 10.585108 11.875160 42 H 9.192614 8.547926 10.312042 9.739850 10.566383 43 H 2.918973 4.322930 4.254899 5.323120 5.299477 44 H 9.622613 8.174482 10.336570 8.997549 10.053735 45 H 1.084893 3.405040 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375631 3.252960 0.000000 34 H 10.008978 2.605514 1.778923 0.000000 35 H 8.273446 3.059628 4.266718 4.747886 0.000000 36 H 10.001522 2.495852 4.718874 4.526874 1.776026 37 H 9.047412 2.476030 4.855839 4.878030 1.774296 38 H 8.729641 4.034592 2.598107 3.460082 3.490687 39 H 10.546904 4.319927 4.529530 4.581903 3.540350 40 H 13.954415 4.494529 6.149403 4.651210 6.434440 41 H 13.020486 5.807068 6.601175 6.116758 5.550738 42 H 11.839097 4.907535 3.584446 2.546366 6.838151 43 H 6.633712 5.144526 4.666050 5.396516 5.930007 44 H 11.033602 6.968097 4.765888 5.189772 7.119255 45 H 4.581221 6.840278 5.920988 7.093434 6.713273 46 H 4.596591 5.578254 4.518388 6.038689 3.823373 47 H 2.676191 8.953776 7.720591 9.141116 8.206095 48 H 2.676153 8.052321 6.726589 8.371746 6.088325 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174313 4.711904 2.413978 0.000000 40 H 4.929037 6.135526 6.056555 4.951112 0.000000 41 H 4.523034 6.289799 4.769811 2.498563 4.300578 42 H 6.410176 7.181036 4.505612 5.348150 4.682228 43 H 6.816210 5.593053 6.662764 8.345201 9.357188 44 H 7.267650 8.338407 3.663386 4.659118 7.148416 45 H 8.007943 6.736509 7.464821 9.317951 11.190519 46 H 5.532301 4.920652 4.403295 6.025959 9.500956 47 H 9.741763 8.530430 8.831911 10.759937 13.294377 48 H 7.851363 7.200024 6.471291 8.093511 11.928963 41 42 43 44 45 41 H 0.000000 42 H 6.227504 0.000000 43 H 10.484701 7.616177 0.000000 44 H 5.801617 4.167719 9.289881 0.000000 45 H 11.662323 9.219471 2.255165 10.081010 0.000000 46 H 8.488812 8.010540 4.795822 7.443505 4.298394 47 H 13.211284 11.115198 4.702441 11.254040 2.452106 48 H 10.531200 10.157106 6.345171 8.983108 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623745 0.0594905 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709926376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1485 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000140 -0.000001624 -0.000001019 2 9 -0.000000124 -0.000000366 -0.000000579 3 9 -0.000000511 0.000001959 -0.000000112 4 8 -0.000000133 0.000000882 0.000000344 5 7 0.000000528 -0.000000341 0.000001311 6 7 -0.000000488 -0.000000520 -0.000000425 7 7 0.000000318 0.000000526 0.000001749 8 7 0.000000734 0.000000164 0.000002169 9 7 0.000000028 -0.000000589 0.000000099 10 6 -0.000000055 0.000000219 0.000000017 11 6 -0.000000158 0.000000029 -0.000000645 12 6 0.000000261 -0.000000378 0.000000585 13 6 -0.000000307 0.000000732 0.000000057 14 6 -0.000000471 0.000000716 -0.000001307 15 6 0.000000230 -0.000000485 -0.000001115 16 6 0.000000048 0.000000429 -0.000000150 17 6 -0.000000147 0.000001570 0.000000321 18 6 -0.000000134 -0.000001045 -0.000001046 19 6 -0.000000104 0.000000773 -0.000000108 20 6 -0.000000274 0.000002038 0.000000065 21 6 0.000000550 -0.000000254 0.000001784 22 6 0.000000086 -0.000001818 -0.000000803 23 6 -0.000000343 0.000001560 -0.000000031 24 6 -0.000000028 -0.000000949 -0.000000538 25 6 0.000000446 0.000000574 0.000002545 26 6 0.000000397 -0.000001530 -0.000000612 27 6 -0.000000005 -0.000000144 -0.000000479 28 6 0.000000170 -0.000001367 -0.000000729 29 6 0.000000171 -0.000000131 -0.000000022 30 6 -0.000000007 -0.000000810 -0.000000134 31 6 0.000000085 -0.000000619 -0.000000069 32 1 -0.000000196 -0.000000296 -0.000001083 33 1 0.000000259 -0.000000631 0.000000641 34 1 0.000000276 -0.000000821 0.000000334 35 1 -0.000000493 0.000000981 -0.000001096 36 1 -0.000000561 0.000001090 -0.000001321 37 1 -0.000000603 0.000000456 -0.000001920 38 1 0.000000102 0.000000815 0.000000911 39 1 -0.000000246 0.000001871 0.000000350 40 1 -0.000000228 0.000000457 -0.000000414 41 1 -0.000000426 0.000002616 0.000000308 42 1 0.000000538 -0.000000832 0.000001609 43 1 0.000000284 -0.000002331 -0.000000879 44 1 0.000000615 0.000000872 0.000002936 45 1 0.000000132 -0.000002152 -0.000000807 46 1 -0.000000132 0.000000235 -0.000000188 47 1 0.000000140 -0.000001962 -0.000000610 48 1 -0.000000082 0.000000433 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002936 RMS 0.000000900 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 0.000000064 Search for a local minimum. Step number 60 out of a maximum of 288 All quantities 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 60 DE= -1.18D-11 DEPred=-1.11D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00112 0.00220 0.00275 0.00335 0.00504 Eigenvalues --- 0.00625 0.00940 0.01259 0.01496 0.01542 Eigenvalues --- 0.01768 0.01832 0.01961 0.02035 0.02052 Eigenvalues --- 0.02117 0.02124 0.02159 0.02168 0.02171 Eigenvalues --- 0.02185 0.02188 0.02201 0.02214 0.02230 Eigenvalues --- 0.02237 0.02263 0.02270 0.02282 0.02460 Eigenvalues --- 0.02500 0.02781 0.02923 0.04152 0.04576 Eigenvalues --- 0.04842 0.04933 0.05360 0.05467 0.05564 Eigenvalues --- 0.05607 0.05762 0.06367 0.06779 0.07223 Eigenvalues --- 0.07519 0.08526 0.08622 0.09599 0.12432 Eigenvalues --- 0.15204 0.15283 0.15789 0.15992 0.15996 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16009 Eigenvalues --- 0.16013 0.16021 0.16066 0.16595 0.17630 Eigenvalues --- 0.18197 0.19824 0.20778 0.22060 0.22322 Eigenvalues --- 0.22960 0.23169 0.23395 0.23515 0.23646 Eigenvalues --- 0.23996 0.24207 0.24597 0.24822 0.24964 Eigenvalues --- 0.25039 0.25072 0.25291 0.25416 0.25808 Eigenvalues --- 0.26101 0.27432 0.28500 0.29499 0.30505 Eigenvalues --- 0.31815 0.32459 0.33747 0.34452 0.34466 Eigenvalues --- 0.34628 0.34669 0.34863 0.34941 0.35385 Eigenvalues --- 0.35416 0.35434 0.35461 0.35500 0.35559 Eigenvalues --- 0.35586 0.35729 0.35816 0.35872 0.35902 Eigenvalues --- 0.36041 0.41290 0.41592 0.42029 0.42237 Eigenvalues --- 0.43155 0.44138 0.45122 0.45195 0.46233 Eigenvalues --- 0.46546 0.47066 0.47200 0.47466 0.47776 Eigenvalues --- 0.47945 0.48137 0.48839 0.49407 0.51802 Eigenvalues --- 0.53600 0.54554 0.55177 0.56989 0.58426 Eigenvalues --- 0.61352 0.63653 1.25606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.76524418D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36159 0.63841 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 -0.00000 0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45470 -0.00000 -0.00000 0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 -0.00000 0.00000 2.90084 R19 2.89342 -0.00000 -0.00000 0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 -0.00000 0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 -0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 -0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61725 -0.00000 -0.00000 0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 0.00000 2.05015 R45 2.61893 -0.00000 -0.00000 0.00000 -0.00000 2.61893 R46 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 -0.00000 0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 -0.00000 0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 -0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 -0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 -0.00000 0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 -0.00000 0.00000 -0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 0.00000 1.91931 A13 1.90832 0.00000 0.00000 -0.00000 0.00000 1.90833 A14 1.92548 -0.00000 -0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 -0.00000 0.00000 -0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 -0.00000 0.00000 0.00000 1.92022 A19 1.89922 -0.00000 -0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 -0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 -0.00000 -0.00000 0.00000 -0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 -0.00000 0.00000 2.14799 A28 2.10610 -0.00000 -0.00000 0.00000 -0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 0.00000 0.00000 -0.00000 0.00000 1.92604 A31 1.93093 -0.00000 -0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 0.00000 0.00000 -0.00000 0.00000 1.91991 A33 1.89927 -0.00000 -0.00000 0.00000 0.00000 1.89927 A34 1.89639 -0.00000 -0.00000 0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 -0.00000 0.00000 -0.00000 1.89053 A36 1.98159 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.017470D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595294 2.560102 2 9 0 -3.572668 -1.272256 1.666715 3 9 0 -6.950205 -1.307328 -1.571073 4 8 0 -0.926175 0.488290 -1.189491 5 7 0 -2.337247 2.045233 0.855962 6 7 0 1.552298 -0.731092 0.280557 7 7 0 -2.056187 2.825217 -0.211350 8 7 0 -3.813792 3.660739 0.926650 9 7 0 8.536339 1.812205 -1.368961 10 6 0 -1.598768 -0.113588 -0.111400 11 6 0 -0.842049 -1.436829 0.230534 12 6 0 -1.565814 0.843145 1.104095 13 6 0 -3.049142 -0.441384 -0.492667 14 6 0 -0.675951 -2.318596 -1.010138 15 6 0 0.497082 -1.198516 0.876671 16 6 0 -3.964459 -0.998947 0.401761 17 6 0 -3.519976 -0.193052 -1.784363 18 6 0 2.634597 -0.650792 1.128937 19 6 0 -5.275867 -1.299034 0.071124 20 6 0 -4.827797 -0.476996 -2.166572 21 6 0 -3.386779 2.555512 1.518538 22 6 0 2.388949 -1.078342 2.411136 23 6 0 -5.685239 -1.026166 -1.225826 24 6 0 3.909277 -0.131162 0.612461 25 6 0 -2.971905 3.777370 -0.126801 26 6 0 5.071614 -0.109702 1.399185 27 6 0 3.974869 0.359441 -0.700561 28 6 0 6.261755 0.388693 0.895832 29 6 0 5.160107 0.859905 -1.215740 30 6 0 6.313201 0.878172 -0.418288 31 6 0 7.538596 1.392811 -0.942209 32 1 0 -1.464040 -1.965960 0.958902 33 1 0 -0.528806 1.131603 1.293857 34 1 0 -1.974407 0.369040 1.996210 35 1 0 -0.042105 -1.822165 -1.746416 36 1 0 -1.646866 -2.529394 -1.465638 37 1 0 -0.212386 -3.269217 -0.733909 38 1 0 -1.187107 1.430085 -1.201680 39 1 0 -2.826933 0.228607 -2.503491 40 1 0 -5.949624 -1.729870 0.802062 41 1 0 -5.179903 -0.279704 -3.172798 42 1 0 -3.793326 2.101913 2.411740 43 1 0 3.058310 -1.114273 3.258711 44 1 0 -3.024274 4.579915 -0.849847 45 1 0 5.054344 -0.489703 2.415203 46 1 0 3.078603 0.343210 -1.310235 47 1 0 7.153845 0.399492 1.512844 48 1 0 5.198801 1.238009 -2.231855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610427 4.273331 6.297522 0.000000 5 N 5.076679 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336625 8.720845 3.129019 4.813277 7 N 5.930679 4.755642 6.548144 2.773971 1.351490 8 N 7.158658 4.994024 6.384151 4.783390 2.189757 9 N 9.352237 12.859131 15.798904 9.556365 11.101327 10 C 3.861744 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673149 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916996 14 C 3.916890 4.080605 6.379935 2.823719 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231484 1.352149 3.591915 3.738332 3.481544 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261435 9.979455 4.399058 5.662359 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406452 4.111189 2.355565 4.136317 4.658346 21 C 5.961505 3.835143 6.096329 4.202547 1.341979 22 C 1.712089 6.011043 10.155305 5.138958 5.874710 23 C 7.499629 3.590308 1.341039 4.994356 4.997638 24 C 3.978994 7.641534 11.139099 5.197340 6.619294 25 C 7.073813 5.392248 6.615659 4.016512 2.090194 26 C 4.702538 8.726209 12.441096 6.559901 7.734990 27 C 4.976473 8.076617 11.085718 4.927056 6.716210 28 C 6.077492 10.003444 13.546881 7.484973 8.757200 29 C 6.293999 9.440128 12.307835 6.097673 7.868118 30 C 6.766618 10.329665 13.491599 7.290769 8.821337 31 C 8.191202 11.720463 14.751664 8.516552 10.059392 32 H 2.768308 2.329922 6.077217 3.305788 4.106429 33 H 3.272553 3.896493 7.442484 2.595914 2.072904 34 H 3.416601 2.314488 6.347777 3.355846 2.059477 35 H 4.387106 4.941329 6.929476 2.535733 5.195846 36 H 4.784284 3.885967 5.443341 3.114814 5.176260 37 H 3.821654 4.587194 7.067394 3.851741 5.940212 38 H 5.206640 4.606651 6.390866 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850435 40 H 6.940888 2.570399 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869987 3.462480 6.119771 4.877827 2.131624 43 H 2.446470 6.821237 11.114605 6.183108 6.698337 44 H 8.006797 6.393881 7.112856 4.610724 3.131517 45 H 4.433281 8.694709 12.675492 7.051021 7.968234 46 H 4.908832 7.464005 10.167069 4.009223 6.076243 47 H 6.775794 10.857094 14.537812 8.520400 9.655091 48 H 7.117698 9.921640 12.430354 6.258109 8.184024 6 7 8 9 10 6 N 0.000000 7 N 5.090233 0.000000 8 N 6.964232 2.254399 0.000000 9 N 7.613546 10.703637 12.696953 0.000000 10 C 3.234836 2.975870 4.497713 10.392812 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588741 2.428883 3.608839 10.445505 1.547208 13 C 4.674940 3.425754 4.407557 11.835114 1.535057 14 C 3.025088 5.385344 7.024930 10.102403 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317596 4.691575 12.934758 2.577534 17 C 5.502849 3.704996 4.720977 12.228995 2.548756 18 C 1.377523 5.990198 7.759635 6.865595 4.443918 19 C 6.854944 5.239808 5.241081 14.231327 3.867771 20 C 6.838027 4.733849 5.264701 13.582221 3.844791 21 C 6.060433 2.199029 1.324460 12.290276 3.602468 22 C 2.315154 6.471046 7.945853 7.773982 4.816205 23 C 7.398527 5.388166 5.486578 14.502762 4.332895 24 C 2.454674 6.708622 8.609473 5.395591 5.555434 25 C 6.400046 1.323738 1.353565 11.740720 4.126173 26 C 3.744735 7.874841 9.663848 4.833288 6.839290 27 C 2.832085 6.533989 8.614501 4.833662 5.624616 28 C 4.879700 8.737887 10.593577 3.511325 7.940695 29 C 4.217400 7.546267 9.641855 3.511309 6.917345 30 C 5.073885 8.595374 10.588083 2.592014 7.979788 31 C 6.468531 9.728608 11.726587 1.163399 9.297899 32 H 3.329166 4.967445 6.097714 10.940798 2.143590 33 H 2.971095 2.732558 4.162031 9.472627 2.161034 34 H 4.073255 3.303456 3.919512 11.130268 2.194551 35 H 2.800211 5.292553 7.171690 9.324206 2.831203 36 H 4.064202 5.514766 6.981142 11.070523 2.769908 37 H 3.253510 6.388646 7.984477 10.137274 3.502509 38 H 3.791049 1.918970 4.050318 9.732389 1.934193 39 H 5.277273 3.548287 4.951695 11.529045 2.710643 40 H 7.586063 6.077391 5.799652 15.069928 4.730404 41 H 7.579706 5.307383 5.847976 13.991612 4.714263 42 H 6.414324 3.228223 2.153102 12.899545 4.011329 43 H 3.359212 7.329324 8.687061 7.745219 5.835015 44 H 7.101382 2.103291 2.150387 11.898633 4.960478 45 H 4.108444 8.273278 9.903827 5.634089 7.126647 46 H 2.452417 5.808096 7.969615 5.652280 4.850121 47 H 5.845860 9.678929 11.457242 3.494545 8.916819 48 H 4.846293 7.696526 9.852543 3.494774 7.247765 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814343 4.491181 17 C 3.574644 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458242 5.914250 4.279830 2.220949 19 C 4.438822 4.406865 2.451882 4.834032 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906464 2.533748 3.624960 6.123702 5.439587 22 C 3.914446 4.587006 6.197631 4.757831 2.438891 23 C 5.074063 5.088469 2.797945 5.177824 6.532326 24 C 4.942240 5.582795 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172392 6.711963 8.344807 6.612001 4.731267 27 C 5.224579 5.847215 7.072572 5.375672 4.124306 28 C 7.364726 7.843516 9.450385 7.687256 5.979219 29 C 6.587304 7.114769 8.343139 6.648663 5.509908 30 C 7.548364 8.024821 9.455169 7.708298 6.310055 31 C 8.922859 9.347715 10.754840 9.014319 7.720507 32 H 1.094245 2.814696 2.635134 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167193 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733546 3.788216 3.750411 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147799 5.092094 3.427727 5.607342 6.468996 41 H 5.633701 5.710888 3.427738 5.396273 7.033532 42 H 5.098077 2.873367 3.931634 6.400638 5.626444 43 H 4.948404 5.464099 7.199069 5.798118 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359031 6.879098 8.609561 6.922001 4.861907 46 H 4.573185 5.258283 6.231635 4.612152 3.718028 47 H 8.303656 8.740501 10.432166 8.663668 6.875380 48 H 7.050531 7.552781 8.594981 6.975295 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824633 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391798 8.159529 2.425654 0.000000 21 C 3.770289 4.299011 6.832946 4.530032 4.985245 22 C 6.664059 7.300777 1.373746 8.017092 8.567289 23 C 2.368726 2.386296 8.654796 1.387126 1.386289 24 C 7.924213 7.806561 1.470228 9.274904 9.174916 25 C 4.906908 4.337297 7.253852 5.578288 5.069973 26 C 9.134343 9.162824 2.510949 10.499935 10.528431 27 C 8.129776 7.592929 2.482733 9.429855 8.963020 28 C 10.331752 10.158943 3.780362 11.689538 11.537153 29 C 9.451420 8.762185 3.762700 10.734365 10.121739 30 C 10.479806 9.985241 4.273612 11.801959 11.358468 31 C 11.825694 11.203401 5.702207 13.133292 12.566739 32 H 2.738177 3.859479 4.307831 3.970260 4.827055 33 H 4.139902 4.491909 3.634728 5.471532 5.748346 34 H 2.893779 4.122798 4.799494 4.169900 5.117261 35 H 4.547220 3.840707 4.099330 5.565014 4.988873 36 H 3.346742 3.011415 5.347139 4.128568 3.849931 37 H 4.530113 4.637499 4.293211 5.492590 5.581312 38 H 4.023046 2.901098 4.936320 5.077999 4.221681 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699274 4.790497 7.109231 4.386667 5.355542 43 H 7.582529 8.339969 2.220425 8.924873 9.593252 44 H 5.794321 4.888788 7.956048 6.362381 5.528001 45 H 9.254841 9.552137 2.745106 10.623700 10.892637 46 H 7.371366 6.637290 2.671093 8.625676 7.994823 47 H 11.260853 11.187186 4.655543 12.627798 12.564476 48 H 9.793121 8.846765 4.630079 11.020842 10.172421 21 22 23 24 25 21 C 0.000000 22 C 6.881909 0.000000 23 C 5.063878 8.855660 0.000000 24 C 7.827620 2.538461 9.809947 0.000000 25 C 2.090980 7.665365 5.625300 7.948195 0.000000 26 C 8.869162 3.026384 11.110377 1.403718 9.062900 27 C 7.996312 3.776907 9.773101 1.403218 7.763318 28 C 9.908435 4.409872 12.216134 2.425840 9.888852 29 C 9.132395 4.958866 11.008129 2.426748 8.707871 30 C 10.032665 5.218558 12.175433 2.803577 9.731572 31 C 11.259262 6.623473 13.446253 4.232192 10.808406 32 H 4.945082 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826939 6.131359 4.664275 3.871316 34 H 2.646437 4.615837 5.108658 6.064875 4.137499 35 H 6.403970 4.873248 5.722725 4.902776 6.523930 36 H 6.147266 5.781240 4.315746 6.398495 6.582058 37 H 7.005552 4.632298 5.935097 5.352402 7.591964 38 H 3.674878 5.668582 5.125128 5.630429 3.138569 39 H 4.680238 7.284717 3.372950 7.430688 4.273569 40 H 5.044404 8.517359 2.162736 9.989482 6.329241 41 H 5.767354 9.439580 2.145524 9.847002 5.532920 42 H 1.081130 6.952305 5.157140 8.219132 3.150568 43 H 7.618051 1.080610 9.826926 2.948439 8.470735 44 H 3.136696 8.482504 6.216931 8.509214 1.081487 45 H 9.018310 2.729624 11.352688 2.165551 9.438770 46 H 7.395770 4.042900 8.870583 2.147512 7.057097 47 H 10.758867 5.069039 13.205108 3.408739 10.799505 48 H 9.461155 5.900688 11.162477 3.409931 8.811359 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143537 8.076898 7.522892 8.394714 33 H 5.737302 4.985682 6.842665 6.223795 7.057529 34 H 7.087457 6.531964 8.309367 7.839570 8.647165 35 H 6.243194 4.689275 7.183873 5.876915 7.031761 36 H 7.694160 6.366680 8.754317 7.608198 8.721875 37 H 6.515619 5.540882 7.612546 6.793047 7.738458 38 H 6.950326 5.295602 7.808304 6.372789 7.561278 39 H 8.816597 7.037911 9.704910 8.114780 9.397449 40 H 11.155679 10.252739 12.394147 11.584670 12.596348 41 H 11.226110 9.504226 12.161910 10.585112 11.875160 42 H 9.192588 8.547952 10.312020 9.739875 10.566384 43 H 2.918972 4.322933 4.254899 5.323123 5.299479 44 H 9.622581 8.174515 10.336541 8.997581 10.053735 45 H 1.084893 3.405040 2.130237 3.875096 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375631 3.252961 0.000000 34 H 10.008978 2.605515 1.778923 0.000000 35 H 8.273443 3.059628 4.266718 4.747886 0.000000 36 H 10.001520 2.495852 4.718874 4.526875 1.776026 37 H 9.047410 2.476030 4.855839 4.878031 1.774296 38 H 8.729640 4.034592 2.598106 3.460081 3.490687 39 H 10.546904 4.319927 4.529530 4.581903 3.540352 40 H 13.954415 4.494530 6.149403 4.651210 6.434441 41 H 13.020486 5.807069 6.601174 6.116757 5.550740 42 H 11.839099 4.907535 3.584446 2.546366 6.838151 43 H 6.633714 5.144526 4.666049 5.396514 5.930007 44 H 11.033603 6.968098 4.765887 5.189772 7.119255 45 H 4.581221 6.840284 5.920947 7.093401 6.713295 46 H 4.596591 5.578249 4.518435 6.038722 3.823339 47 H 2.676191 8.953779 7.720561 9.141091 8.206110 48 H 2.676153 8.052316 6.726622 8.371771 6.088301 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174314 4.711906 2.413978 0.000000 40 H 4.929039 6.135527 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769812 2.498563 4.300578 42 H 6.410176 7.181036 4.505611 5.348147 4.682226 43 H 6.816210 5.593054 6.662763 8.345201 9.357187 44 H 7.267649 8.338407 3.663386 4.659115 7.148416 45 H 8.007964 6.736546 7.464794 9.317943 11.190512 46 H 5.532274 4.920609 4.403336 6.025973 9.500965 47 H 9.741778 8.530456 8.831888 10.759929 13.294370 48 H 7.851342 7.199991 6.471320 8.093521 11.928970 41 42 43 44 45 41 H 0.000000 42 H 6.227500 0.000000 43 H 10.484702 7.616175 0.000000 44 H 5.801614 4.167719 9.289879 0.000000 45 H 11.662319 9.219422 2.255160 10.080955 0.000000 46 H 8.488821 8.010589 4.795825 7.443570 4.298394 47 H 13.211279 11.115161 4.702440 11.253993 2.452106 48 H 10.531207 10.157148 6.345175 8.983165 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710229772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 58. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 58. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001588 -0.000001111 2 9 -0.000000055 -0.000000395 -0.000000421 3 9 -0.000000405 0.000001973 -0.000000073 4 8 -0.000000071 0.000000816 0.000000328 5 7 0.000000393 -0.000000189 0.000001380 6 7 -0.000000266 -0.000000460 -0.000000553 7 7 0.000000428 0.000000468 0.000001715 8 7 0.000000707 0.000000040 0.000002386 9 7 0.000000096 -0.000000552 0.000000067 10 6 -0.000000042 0.000000275 0.000000049 11 6 -0.000000142 0.000000003 -0.000000704 12 6 0.000000279 -0.000000423 0.000000578 13 6 -0.000000156 0.000000767 0.000000009 14 6 -0.000000482 0.000000701 -0.000001298 15 6 -0.000000063 -0.000000553 -0.000000884 16 6 -0.000000112 0.000000395 -0.000000213 17 6 -0.000000229 0.000001564 0.000000216 18 6 0.000000043 -0.000001020 -0.000000827 19 6 -0.000000202 0.000000776 -0.000000221 20 6 -0.000000320 0.000001991 0.000000166 21 6 0.000000509 -0.000000256 0.000001755 22 6 0.000000094 -0.000001756 -0.000000898 23 6 -0.000000312 0.000001583 -0.000000044 24 6 0.000000016 -0.000000950 -0.000000584 25 6 0.000000475 0.000000559 0.000002469 26 6 0.000000127 -0.000001588 -0.000000666 27 6 -0.000000026 -0.000000208 -0.000000285 28 6 0.000000150 -0.000001496 -0.000000485 29 6 -0.000000069 -0.000000115 -0.000000125 30 6 0.000000022 -0.000000760 -0.000000222 31 6 0.000000192 -0.000000595 -0.000000109 32 1 -0.000000213 -0.000000305 -0.000001061 33 1 0.000000273 -0.000000638 0.000000639 34 1 0.000000256 -0.000000816 0.000000343 35 1 -0.000000490 0.000000995 -0.000001106 36 1 -0.000000565 0.000001088 -0.000001337 37 1 -0.000000606 0.000000457 -0.000001917 38 1 0.000000074 0.000000865 0.000000889 39 1 -0.000000248 0.000001866 0.000000364 40 1 -0.000000204 0.000000466 -0.000000415 41 1 -0.000000403 0.000002614 0.000000326 42 1 0.000000570 -0.000000796 0.000001545 43 1 0.000000202 -0.000002334 -0.000000974 44 1 0.000000611 0.000000933 0.000002882 45 1 0.000000165 -0.000002168 -0.000000869 46 1 -0.000000096 0.000000270 -0.000000190 47 1 0.000000212 -0.000001973 -0.000000601 48 1 -0.000000057 0.000000471 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002882 RMS 0.000000896 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 0.000000020 Search for a local minimum. Step number 61 out of a maximum of 288 All quantities 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 61 DE= -1.32D-11 DEPred=-2.02D-11 R= 6.54D-01 Trust test= 6.54D-01 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 ITU= 0 Eigenvalues --- 0.00107 0.00213 0.00286 0.00337 0.00505 Eigenvalues --- 0.00622 0.00936 0.01252 0.01497 0.01543 Eigenvalues --- 0.01768 0.01831 0.01959 0.02035 0.02052 Eigenvalues --- 0.02117 0.02125 0.02158 0.02168 0.02171 Eigenvalues --- 0.02185 0.02189 0.02201 0.02214 0.02230 Eigenvalues --- 0.02237 0.02263 0.02270 0.02283 0.02459 Eigenvalues --- 0.02500 0.02776 0.02919 0.04151 0.04585 Eigenvalues --- 0.04849 0.04934 0.05367 0.05475 0.05568 Eigenvalues --- 0.05613 0.05761 0.06363 0.06765 0.07224 Eigenvalues --- 0.07523 0.08520 0.08627 0.09596 0.12462 Eigenvalues --- 0.15260 0.15322 0.15788 0.15992 0.15996 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16008 Eigenvalues --- 0.16014 0.16021 0.16071 0.16615 0.17636 Eigenvalues --- 0.18229 0.19852 0.20692 0.22060 0.22339 Eigenvalues --- 0.22961 0.23169 0.23422 0.23514 0.23644 Eigenvalues --- 0.23997 0.24212 0.24610 0.24832 0.24967 Eigenvalues --- 0.25046 0.25070 0.25296 0.25429 0.25809 Eigenvalues --- 0.26194 0.27444 0.28496 0.29528 0.30519 Eigenvalues --- 0.31789 0.32460 0.33743 0.34453 0.34465 Eigenvalues --- 0.34635 0.34678 0.34881 0.34946 0.35380 Eigenvalues --- 0.35416 0.35434 0.35462 0.35500 0.35559 Eigenvalues --- 0.35585 0.35726 0.35817 0.35857 0.35893 Eigenvalues --- 0.36052 0.41290 0.41566 0.42032 0.42237 Eigenvalues --- 0.43164 0.44157 0.45122 0.45196 0.46239 Eigenvalues --- 0.46545 0.47064 0.47193 0.47464 0.47770 Eigenvalues --- 0.47949 0.48136 0.48841 0.49391 0.51813 Eigenvalues --- 0.53588 0.54569 0.55181 0.56991 0.58430 Eigenvalues --- 0.61354 0.63627 1.25606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.69537152D-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= 1.06861614D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 -0.00000 0.00000 -0.00000 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2.25449 0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 -0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 0.00000 0.00000 0.00000 0.00000 2.00203 A67 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07414 A74 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00348 D104 -3.13265 -0.00000 0.00000 0.00000 0.00000 -3.13265 D105 3.13798 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D106 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D108 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 -0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13437 0.00000 0.00000 -0.00000 -0.00000 3.13437 D112 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.212146D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595309 2.560099 2 9 0 -3.572668 -1.272247 1.666720 3 9 0 -6.950209 -1.307323 -1.571063 4 8 0 -0.926174 0.488280 -1.189497 5 7 0 -2.337239 2.045235 0.855953 6 7 0 1.552296 -0.731094 0.280558 7 7 0 -2.056180 2.825213 -0.211364 8 7 0 -3.813777 3.660745 0.926640 9 7 0 8.536329 1.812229 -1.368951 10 6 0 -1.598767 -0.113593 -0.111402 11 6 0 -0.842051 -1.436834 0.230535 12 6 0 -1.565808 0.843145 1.104089 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675955 -2.318605 -1.010135 15 6 0 0.497080 -1.198523 0.876671 16 6 0 -3.964460 -0.998942 0.401766 17 6 0 -3.519977 -0.193058 -1.784363 18 6 0 2.634596 -0.650798 1.128937 19 6 0 -5.275870 -1.299027 0.071131 20 6 0 -4.827799 -0.477000 -2.166569 21 6 0 -3.386766 2.555520 1.518531 22 6 0 2.388950 -1.078355 2.411134 23 6 0 -5.685242 -1.026163 -1.225819 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971894 3.777369 -0.126816 26 6 0 5.071616 -0.109718 1.399181 27 6 0 3.974860 0.359462 -0.700552 28 6 0 6.261755 0.388682 0.895830 29 6 0 5.160097 0.859932 -1.215728 30 6 0 6.313194 0.878184 -0.418282 31 6 0 7.538588 1.392830 -0.942200 32 1 0 -1.464043 -1.965962 0.958904 33 1 0 -0.528799 1.131601 1.293848 34 1 0 -1.974401 0.369044 1.996207 35 1 0 -0.042108 -1.822176 -1.746415 36 1 0 -1.646870 -2.529402 -1.465634 37 1 0 -0.212391 -3.269226 -0.733904 38 1 0 -1.187105 1.430076 -1.201689 39 1 0 -2.826934 0.228596 -2.503493 40 1 0 -5.949626 -1.729857 0.802072 41 1 0 -5.179906 -0.279711 -3.172796 42 1 0 -3.793310 2.101927 2.411737 43 1 0 3.058312 -1.114288 3.258709 44 1 0 -3.024264 4.579910 -0.849865 45 1 0 5.054350 -0.489737 2.415192 46 1 0 3.078591 0.343243 -1.310221 47 1 0 7.153848 0.399469 1.512837 48 1 0 5.198786 1.238053 -2.231837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439095 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610432 4.273331 6.297522 0.000000 5 N 5.076688 3.631709 6.197544 2.932418 0.000000 6 N 2.562273 5.336623 8.720844 3.129016 4.813269 7 N 5.930690 4.755640 6.548142 2.773971 1.351490 8 N 7.158667 4.994023 6.384155 4.783391 2.189757 9 N 9.352237 12.859125 15.798902 9.556359 11.101305 10 C 3.861748 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369625 2.393664 3.840773 12 C 3.673157 2.969668 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916996 14 C 3.916886 4.080608 6.379937 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023244 4.307639 16 C 5.231485 1.352149 3.591915 3.738332 3.481543 17 C 6.260155 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261433 9.979455 4.399058 5.662354 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136316 4.658347 21 C 5.961514 3.835143 6.096333 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138962 5.874713 23 C 7.499629 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641531 11.139099 5.197338 6.619284 25 C 7.073823 5.392247 6.615658 4.016512 2.090194 26 C 4.702538 8.726207 12.441096 6.559903 7.734988 27 C 4.976473 8.076611 11.085716 4.927047 6.716184 28 C 6.077492 10.003441 13.546881 7.484973 8.757194 29 C 6.293999 9.440121 12.307833 6.097664 7.868090 30 C 6.766618 10.329660 13.491598 7.290764 8.821319 31 C 8.191201 11.720458 14.751663 8.516547 10.059371 32 H 2.768307 2.329924 6.077216 3.305788 4.106430 33 H 3.272565 3.896493 7.442484 2.595914 2.072904 34 H 3.416608 2.314489 6.347779 3.355846 2.059477 35 H 4.387103 4.941333 6.929479 2.535732 5.195845 36 H 4.784281 3.885972 5.443344 3.114812 5.176261 37 H 3.821646 4.587198 7.067396 3.851740 5.940211 38 H 5.206648 4.606651 6.390865 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850436 40 H 6.940889 2.570399 2.609880 5.841366 5.225282 41 H 8.361934 5.195118 2.599135 4.755788 5.451326 42 H 5.869995 3.462482 6.119778 4.877828 2.131624 43 H 2.446471 6.821237 11.114605 6.183112 6.698342 44 H 8.006808 6.393879 7.112854 4.610724 3.131517 45 H 4.433280 8.694710 12.675493 7.051026 7.968243 46 H 4.908832 7.463996 10.167066 4.009208 6.076208 47 H 6.775794 10.857093 14.537813 8.520402 9.655090 48 H 7.117698 9.921631 12.430351 6.258096 8.183988 6 7 8 9 10 6 N 0.000000 7 N 5.090226 0.000000 8 N 6.964224 2.254399 0.000000 9 N 7.613547 10.703615 12.696924 0.000000 10 C 3.234832 2.975869 4.497714 10.392805 0.000000 11 C 2.496691 4.453586 5.941467 10.053297 1.562213 12 C 3.588733 2.428883 3.608840 10.445488 1.547208 13 C 4.674938 3.425752 4.407559 11.835109 1.535057 14 C 3.025091 5.385342 7.024931 10.102411 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524583 4.317594 4.691576 12.934753 2.577534 17 C 5.502847 3.704995 4.720980 12.228993 2.548756 18 C 1.377523 5.990195 7.759629 6.865595 4.443917 19 C 6.854943 5.239805 5.241083 14.231324 3.867771 20 C 6.838026 4.733847 5.264705 13.582219 3.844791 21 C 6.060424 2.199029 1.324460 12.290249 3.602470 22 C 2.315154 6.471052 7.945855 7.773982 4.816207 23 C 7.398526 5.388164 5.486581 14.502760 4.332896 24 C 2.454675 6.708613 8.609460 5.395591 5.555431 25 C 6.400038 1.323738 1.353564 11.740693 4.126173 26 C 3.744735 7.874842 9.663845 4.833288 6.839290 27 C 2.832086 6.533963 8.614470 4.833662 5.624607 28 C 4.879700 8.737883 10.593568 3.511325 7.940693 29 C 4.217400 7.546239 9.641821 3.511309 6.917335 30 C 5.073885 8.595357 10.588060 2.592014 7.979783 31 C 6.468531 9.728588 11.726560 1.163399 9.297893 32 H 3.329167 4.967445 6.097715 10.940799 2.143590 33 H 2.971085 2.732558 4.162030 9.472607 2.161034 34 H 4.073247 3.303456 3.919512 11.130252 2.194551 35 H 2.800214 5.292550 7.171690 9.324214 2.831203 36 H 4.064204 5.514764 6.981145 11.070530 2.769908 37 H 3.253516 6.388645 7.984478 10.137286 3.502509 38 H 3.791045 1.918969 4.050318 9.732378 1.934193 39 H 5.277272 3.548287 4.951699 11.529043 2.710643 40 H 7.586062 6.077388 5.799652 15.069924 4.730404 41 H 7.579706 5.307381 5.847981 13.991611 4.714263 42 H 6.414315 3.228223 2.153102 12.899517 4.011331 43 H 3.359212 7.329331 8.687065 7.745218 5.835017 44 H 7.101375 2.103291 2.150387 11.898606 4.960478 45 H 4.108443 8.273290 9.903836 5.634089 7.126650 46 H 2.452419 5.808057 7.969574 5.652280 4.850108 47 H 5.845860 9.678931 11.457240 3.494545 8.916819 48 H 4.846294 7.696487 9.852497 3.494774 7.247753 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069812 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814346 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458237 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834035 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439585 22 C 3.914446 4.587008 6.197632 4.757829 2.438891 23 C 5.074063 5.088470 2.797945 5.177826 6.532326 24 C 4.942240 5.582786 7.052455 5.333109 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172392 6.711961 8.344807 6.612000 4.731267 27 C 5.224580 5.847195 7.072566 5.375682 4.124306 28 C 7.364726 7.843510 9.450384 7.687257 5.979219 29 C 6.587305 7.114747 8.343133 6.648673 5.509908 30 C 7.548364 8.024806 9.455165 7.708304 6.310055 31 C 8.922859 9.347700 10.754835 9.014326 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797431 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133504 35 H 2.167194 4.189388 3.538464 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012734 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788215 3.750412 39 H 3.766740 3.870757 2.131121 3.653089 4.950883 40 H 5.147800 5.092094 3.427727 5.607346 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931639 6.400641 5.626442 43 H 4.948404 5.464102 7.199070 5.798116 3.498729 44 H 6.490803 4.461888 5.034047 7.289016 6.983630 45 H 6.359030 6.879103 8.609563 6.921995 4.861907 46 H 4.573187 5.258254 6.231626 4.612168 3.718029 47 H 8.303656 8.740499 10.432167 8.663667 6.875379 48 H 7.050532 7.552754 8.594973 6.975310 6.140502 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648121 6.824633 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299016 6.832940 4.530035 4.985250 22 C 6.664059 7.300778 1.373746 8.017092 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806560 1.470228 9.274902 9.174915 25 C 4.906907 4.337298 7.253848 5.578287 5.069974 26 C 9.134342 9.162825 2.510949 10.499934 10.528432 27 C 8.129770 7.592925 2.482733 9.429851 8.963018 28 C 10.331750 10.158944 3.780362 11.689537 11.537153 29 C 9.451414 8.762181 3.762700 10.734361 10.121736 30 C 10.479802 9.985239 4.273612 11.801956 11.358467 31 C 11.825689 11.203399 5.702207 13.133289 12.566737 32 H 2.738177 3.859477 4.307831 3.970260 4.827053 33 H 4.139902 4.491909 3.634723 5.471533 5.748346 34 H 2.893780 4.122799 4.799488 4.169901 5.117262 35 H 4.547223 3.840708 4.099331 5.565017 4.988874 36 H 3.346746 3.011415 5.347140 4.128572 3.849931 37 H 4.530116 4.637499 4.293213 5.492593 5.581312 38 H 4.023045 2.901097 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657949 1.083438 3.411888 41 H 3.843448 2.165784 8.927993 3.401657 1.084156 42 H 3.699278 4.790503 7.109223 4.386673 5.355549 43 H 7.582529 8.339971 2.220425 8.924873 9.593254 44 H 5.794319 4.888788 7.956046 6.362379 5.528000 45 H 9.254842 9.552139 2.745105 10.623701 10.892638 46 H 7.371358 6.637283 2.671094 8.625671 7.994819 47 H 11.260852 11.187187 4.655543 12.627798 12.564477 48 H 9.793114 8.846759 4.630079 11.020837 10.172417 21 22 23 24 25 21 C 0.000000 22 C 6.881910 0.000000 23 C 5.063883 8.855661 0.000000 24 C 7.827607 2.538461 9.809946 0.000000 25 C 2.090980 7.665370 5.625299 7.948184 0.000000 26 C 8.869158 3.026385 11.110377 1.403718 9.062900 27 C 7.996283 3.776907 9.773098 1.403218 7.763289 28 C 9.908426 4.409871 12.216133 2.425840 9.888846 29 C 9.132363 4.958865 11.008125 2.426748 8.707838 30 C 10.032643 5.218557 12.175431 2.803577 9.731551 31 C 11.259237 6.623473 13.446251 4.232192 10.808382 32 H 4.945084 4.212170 4.845076 5.688502 6.036411 33 H 3.200938 3.826943 6.131360 4.664263 3.871316 34 H 2.646437 4.615838 5.108659 6.064865 4.137499 35 H 6.403970 4.873246 5.722728 4.902780 6.523929 36 H 6.147269 5.781238 4.315749 6.398498 6.582058 37 H 7.005554 4.632295 5.935099 5.352408 7.591964 38 H 3.674878 5.668587 5.125127 5.630425 3.138568 39 H 4.680242 7.284719 3.372950 7.430687 4.273570 40 H 5.044406 8.517358 2.162736 9.989480 6.329239 41 H 5.767359 9.439581 2.145524 9.847002 5.532921 42 H 1.081130 6.952304 5.157147 8.219117 3.150568 43 H 7.618054 1.080610 9.826927 2.948439 8.470742 44 H 3.136696 8.482510 6.216929 8.509205 1.081487 45 H 9.018317 2.729624 11.352690 2.165551 9.438782 46 H 7.395732 4.042899 8.870579 2.147512 7.057056 47 H 10.758863 5.069039 13.205109 3.408739 10.799506 48 H 9.461114 5.900687 11.162473 3.409931 8.811314 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522894 8.394714 33 H 5.737300 4.985657 6.842658 6.223769 7.057512 34 H 7.087453 6.531945 8.309360 7.839550 8.647150 35 H 6.243192 4.689286 7.183874 5.876926 7.031767 36 H 7.694159 6.366689 8.754317 7.608208 8.721881 37 H 6.515617 5.540899 7.612548 6.793065 7.738468 38 H 6.950329 5.295586 7.808303 6.372772 7.561269 39 H 8.816598 7.037907 9.704911 8.114776 9.397447 40 H 11.155679 10.252735 12.394145 11.584665 12.596345 41 H 11.226111 9.504224 12.161911 10.585110 11.875160 42 H 9.192582 8.547924 10.312008 9.739843 10.566361 43 H 2.918972 4.322933 4.254899 5.323122 5.299478 44 H 9.622582 8.174486 10.336537 8.997547 10.053714 45 H 1.084893 3.405040 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375613 3.252963 0.000000 34 H 10.008963 2.605517 1.778923 0.000000 35 H 8.273450 3.059628 4.266716 4.747885 0.000000 36 H 10.001526 2.495852 4.718873 4.526876 1.776026 37 H 9.047422 2.476030 4.855838 4.878031 1.774296 38 H 8.729630 4.034592 2.598106 3.460081 3.490685 39 H 10.546902 4.319925 4.529530 4.581903 3.540351 40 H 13.954412 4.494530 6.149403 4.651211 6.434445 41 H 13.020486 5.807067 6.601174 6.116758 5.550741 42 H 11.839073 4.907538 3.584445 2.546366 6.838152 43 H 6.633714 5.144525 4.666054 5.396515 5.930006 44 H 11.033579 6.968098 4.765888 5.189772 7.119253 45 H 4.581221 6.840283 5.920955 7.093405 6.713289 46 H 4.596591 5.578251 4.518401 6.038697 3.823358 47 H 2.676191 8.953779 7.720559 9.141088 8.206108 48 H 2.676153 8.052318 6.726590 8.371746 6.088317 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174311 4.711904 2.413978 0.000000 40 H 4.929044 6.135531 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410180 7.181039 4.505611 5.348153 4.682231 43 H 6.816208 5.593050 6.662769 8.345204 9.357186 44 H 7.267648 8.338406 3.663385 4.659116 7.148413 45 H 8.007958 6.736537 7.464802 9.317946 11.190512 46 H 5.532289 4.920634 4.403311 6.025966 9.500960 47 H 9.741777 8.530454 8.831890 10.759931 13.294369 48 H 7.851356 7.200014 6.471296 8.093515 11.928965 41 42 43 44 45 41 H 0.000000 42 H 6.227507 0.000000 43 H 10.484703 7.616175 0.000000 44 H 5.801614 4.167719 9.289887 0.000000 45 H 11.662321 9.219427 2.255162 10.080969 0.000000 46 H 8.488818 8.010554 4.795824 7.443528 4.298394 47 H 13.211280 11.115154 4.702440 11.253995 2.452106 48 H 10.531204 10.157108 6.345174 8.983118 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8712180805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-15 for 2531 2037. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000056 -0.000001607 -0.000001004 2 9 -0.000000033 -0.000000373 -0.000000494 3 9 -0.000000435 0.000001966 -0.000000084 4 8 -0.000000062 0.000000833 0.000000296 5 7 0.000000424 -0.000000143 0.000001408 6 7 -0.000000158 -0.000000468 -0.000000574 7 7 0.000000370 0.000000462 0.000001756 8 7 0.000000703 0.000000086 0.000002359 9 7 0.000000039 -0.000000583 0.000000095 10 6 -0.000000063 0.000000292 0.000000015 11 6 -0.000000241 0.000000010 -0.000000743 12 6 0.000000222 -0.000000403 0.000000587 13 6 -0.000000213 0.000000719 0.000000038 14 6 -0.000000487 0.000000673 -0.000001326 15 6 0.000000067 -0.000000484 -0.000000909 16 6 -0.000000045 0.000000401 -0.000000185 17 6 -0.000000179 0.000001565 0.000000269 18 6 -0.000000147 -0.000001031 -0.000000877 19 6 -0.000000164 0.000000777 -0.000000195 20 6 -0.000000301 0.000002009 0.000000125 21 6 0.000000508 -0.000000360 0.000001743 22 6 0.000000109 -0.000001745 -0.000000859 23 6 -0.000000326 0.000001570 -0.000000023 24 6 0.000000016 -0.000000967 -0.000000515 25 6 0.000000514 0.000000559 0.000002458 26 6 0.000000201 -0.000001566 -0.000000642 27 6 -0.000000051 -0.000000209 -0.000000350 28 6 0.000000134 -0.000001462 -0.000000528 29 6 0.000000018 -0.000000114 -0.000000131 30 6 -0.000000023 -0.000000797 -0.000000165 31 6 0.000000266 -0.000000558 -0.000000158 32 1 -0.000000220 -0.000000322 -0.000001028 33 1 0.000000303 -0.000000667 0.000000636 34 1 0.000000244 -0.000000832 0.000000367 35 1 -0.000000494 0.000000997 -0.000001084 36 1 -0.000000565 0.000001089 -0.000001335 37 1 -0.000000607 0.000000448 -0.000001911 38 1 0.000000081 0.000000889 0.000000852 39 1 -0.000000258 0.000001877 0.000000365 40 1 -0.000000209 0.000000461 -0.000000417 41 1 -0.000000409 0.000002617 0.000000321 42 1 0.000000564 -0.000000795 0.000001553 43 1 0.000000178 -0.000002342 -0.000001000 44 1 0.000000613 0.000000941 0.000002882 45 1 0.000000148 -0.000002151 -0.000000866 46 1 -0.000000111 0.000000249 -0.000000196 47 1 0.000000193 -0.000001959 -0.000000602 48 1 -0.000000059 0.000000450 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002882 RMS 0.000000896 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 62 out of a maximum of 288 All quantities 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 62 DE= -1.41D-11 DEPred=-1.21D-12 R= 1.16D+01 Trust test= 1.16D+01 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 ITU= 0 0 Eigenvalues --- 0.00109 0.00220 0.00284 0.00336 0.00503 Eigenvalues --- 0.00625 0.00939 0.01256 0.01497 0.01543 Eigenvalues --- 0.01768 0.01830 0.01958 0.02035 0.02052 Eigenvalues --- 0.02117 0.02124 0.02158 0.02168 0.02171 Eigenvalues --- 0.02185 0.02188 0.02201 0.02214 0.02230 Eigenvalues --- 0.02237 0.02263 0.02270 0.02282 0.02460 Eigenvalues --- 0.02500 0.02782 0.02922 0.04153 0.04570 Eigenvalues --- 0.04840 0.04934 0.05369 0.05468 0.05564 Eigenvalues --- 0.05609 0.05761 0.06372 0.06776 0.07226 Eigenvalues --- 0.07511 0.08525 0.08623 0.09599 0.12435 Eigenvalues --- 0.15205 0.15299 0.15789 0.15992 0.15996 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16009 Eigenvalues --- 0.16013 0.16021 0.16068 0.16600 0.17639 Eigenvalues --- 0.18192 0.19836 0.20768 0.22058 0.22331 Eigenvalues --- 0.22960 0.23165 0.23421 0.23514 0.23607 Eigenvalues --- 0.23993 0.24206 0.24617 0.24818 0.24962 Eigenvalues --- 0.25039 0.25070 0.25276 0.25425 0.25809 Eigenvalues --- 0.26144 0.27430 0.28493 0.29518 0.30507 Eigenvalues --- 0.31804 0.32458 0.33745 0.34452 0.34467 Eigenvalues --- 0.34634 0.34670 0.34864 0.34944 0.35380 Eigenvalues --- 0.35416 0.35434 0.35462 0.35500 0.35559 Eigenvalues --- 0.35585 0.35728 0.35817 0.35855 0.35893 Eigenvalues --- 0.36049 0.41291 0.41568 0.42018 0.42237 Eigenvalues --- 0.43148 0.44143 0.45124 0.45194 0.46256 Eigenvalues --- 0.46546 0.47068 0.47192 0.47467 0.47777 Eigenvalues --- 0.47947 0.48136 0.48850 0.49370 0.51812 Eigenvalues --- 0.53587 0.54562 0.55172 0.56991 0.58426 Eigenvalues --- 0.61348 0.63650 1.25606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.29209128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.09144111D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 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-3.13727 D102 0.00980 -0.00000 0.00000 -0.00001 -0.00001 0.00979 D103 0.00348 0.00000 0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 0.00000 -0.00001 -0.00001 -3.13266 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14085 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 0.00001 0.00001 3.13438 D112 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000370 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.954541D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763579 -1.595279 2.560100 2 9 0 -3.572670 -1.272274 1.666702 3 9 0 -6.950197 -1.307326 -1.571096 4 8 0 -0.926175 0.488309 -1.189478 5 7 0 -2.337261 2.045227 0.855987 6 7 0 1.552301 -0.731092 0.280551 7 7 0 -2.056203 2.825222 -0.211319 8 7 0 -3.813806 3.660730 0.926692 9 7 0 8.536352 1.812166 -1.368979 10 6 0 -1.598770 -0.113582 -0.111395 11 6 0 -0.842047 -1.436824 0.230529 12 6 0 -1.565823 0.843140 1.104109 13 6 0 -3.049141 -0.441380 -0.492670 14 6 0 -0.675947 -2.318581 -1.010150 15 6 0 0.497083 -1.198512 0.876666 16 6 0 -3.964458 -0.998954 0.401750 17 6 0 -3.519972 -0.193035 -1.784365 18 6 0 2.634598 -0.650785 1.128934 19 6 0 -5.275865 -1.299043 0.071105 20 6 0 -4.827790 -0.476980 -2.166581 21 6 0 -3.386792 2.555499 1.518568 22 6 0 2.388947 -1.078328 2.411135 23 6 0 -5.685234 -1.026163 -1.225843 24 6 0 3.909280 -0.131162 0.612456 25 6 0 -2.971922 3.777373 -0.126760 26 6 0 5.071599 -0.109631 1.399206 27 6 0 3.974893 0.359363 -0.700595 28 6 0 6.261742 0.388754 0.895849 29 6 0 5.160134 0.859816 -1.215777 30 6 0 6.313209 0.878153 -0.418300 31 6 0 7.538608 1.392782 -0.942224 32 1 0 -1.464036 -1.965962 0.958893 33 1 0 -0.528817 1.131599 1.293877 34 1 0 -1.974418 0.369024 1.996218 35 1 0 -0.042102 -1.822142 -1.746425 36 1 0 -1.646861 -2.529377 -1.465652 37 1 0 -0.212380 -3.269203 -0.733929 38 1 0 -1.187113 1.430103 -1.201661 39 1 0 -2.826929 0.228634 -2.503486 40 1 0 -5.949622 -1.729888 0.802037 41 1 0 -5.179894 -0.279679 -3.172806 42 1 0 -3.793337 2.101890 2.411767 43 1 0 3.058307 -1.114259 3.258711 44 1 0 -3.024293 4.579924 -0.849797 45 1 0 5.054311 -0.489564 2.415249 46 1 0 3.078641 0.343078 -1.310287 47 1 0 7.153817 0.399609 1.512881 48 1 0 5.198844 1.237857 -2.231915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610416 4.273330 6.297522 0.000000 5 N 5.076662 3.631709 6.197542 2.932420 0.000000 6 N 2.562273 5.336630 8.720844 3.129020 4.813290 7 N 5.930663 4.755640 6.548139 2.773972 1.351490 8 N 7.158639 4.994026 6.384158 4.783394 2.189757 9 N 9.352238 12.859143 15.798902 9.556372 11.101362 10 C 3.861736 2.898357 5.673934 1.406030 2.478236 11 C 2.833733 3.089655 6.369625 2.393665 3.840773 12 C 3.673133 2.969667 6.385351 2.407405 1.449722 13 C 5.018737 2.372205 4.138974 2.420093 2.916996 14 C 3.916897 4.080600 6.379931 2.823721 5.028444 15 C 1.749970 4.146382 7.839985 3.023239 4.307641 16 C 5.231483 1.352149 3.591915 3.738331 3.481543 17 C 6.260149 3.616268 3.612973 2.746981 3.657879 18 C 2.537916 6.261439 9.979455 4.399054 5.662364 19 C 6.538940 2.333992 2.345268 4.868624 4.520572 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961487 3.835146 6.096335 4.202550 1.341979 22 C 1.712089 6.011046 10.155305 5.138949 5.874702 23 C 7.499629 3.590308 1.341039 4.994355 4.997637 24 C 3.978994 7.641541 11.139098 5.197339 6.619309 25 C 7.073794 5.392248 6.615659 4.016515 2.090194 26 C 4.702538 8.726206 12.441091 6.559886 7.734966 27 C 4.976474 8.076635 11.085722 4.927078 6.716276 28 C 6.077493 10.003444 13.546876 7.484962 8.757188 29 C 6.294000 9.440146 12.307838 6.097693 7.868185 30 C 6.766619 10.329674 13.491598 7.290773 8.821366 31 C 8.191203 11.720474 14.751662 8.516558 10.059425 32 H 2.768310 2.329921 6.077221 3.305788 4.106428 33 H 3.272533 3.896492 7.442483 2.595914 2.072904 34 H 3.416588 2.314487 6.347776 3.355846 2.059476 35 H 4.387111 4.941325 6.929470 2.535736 5.195849 36 H 4.784291 3.885960 5.443336 3.114818 5.176260 37 H 3.821668 4.587189 7.067390 3.851743 5.940212 38 H 5.206628 4.606650 6.390864 0.977350 2.436212 39 H 6.469800 4.494366 4.497763 2.325277 3.850434 40 H 6.940891 2.570400 2.609880 5.841365 5.225281 41 H 8.361931 5.195118 2.599136 4.755789 5.451323 42 H 5.869970 3.462485 6.119781 4.877830 2.131624 43 H 2.446470 6.821240 11.114606 6.183099 6.698327 44 H 8.006779 6.393881 7.112855 4.610727 3.131517 45 H 4.433280 8.694698 12.675485 7.050993 7.968174 46 H 4.908833 7.464031 10.167077 4.009269 6.076351 47 H 6.775794 10.857089 14.537805 8.520380 9.655057 48 H 7.117699 9.921664 12.430360 6.258143 8.184122 6 7 8 9 10 6 N 0.000000 7 N 5.090246 0.000000 8 N 6.964245 2.254399 0.000000 9 N 7.613546 10.703676 12.696997 0.000000 10 C 3.234840 2.975869 4.497716 10.392821 0.000000 11 C 2.496690 4.453587 5.941469 10.053295 1.562213 12 C 3.588753 2.428883 3.608840 10.445532 1.547208 13 C 4.674942 3.425751 4.407563 11.835120 1.535057 14 C 3.025082 5.385345 7.024933 10.102390 2.553700 15 C 1.298968 4.888089 6.496038 8.873385 2.558503 16 C 5.524588 4.317593 4.691579 12.934765 2.577534 17 C 5.502848 3.704993 4.720983 12.228995 2.548756 18 C 1.377523 5.990202 7.759639 6.865595 4.443919 19 C 6.854946 5.239804 5.241087 14.231332 3.867770 20 C 6.838026 4.733845 5.264708 13.582219 3.844791 21 C 6.060446 2.199029 1.324460 12.290315 3.602471 22 C 2.315154 6.471037 7.945841 7.773983 4.816200 23 C 7.398527 5.388162 5.486585 14.502762 4.332895 24 C 2.454675 6.708636 8.609487 5.395591 5.555438 25 C 6.400058 1.323738 1.353564 11.740763 4.126174 26 C 3.744737 7.874814 9.663815 4.833288 6.839280 27 C 2.832082 6.534062 8.614577 4.833662 5.624638 28 C 4.879701 8.737872 10.593558 3.511325 7.940689 29 C 4.217398 7.546342 9.641935 3.511309 6.917366 30 C 5.073885 8.595404 10.588115 2.592014 7.979796 31 C 6.468531 9.728643 11.726626 1.163399 9.297908 32 H 3.329165 4.967444 6.097715 10.940796 2.143591 33 H 2.971111 2.732559 4.162029 9.472659 2.161034 34 H 4.073268 3.303456 3.919511 11.130297 2.194551 35 H 2.800205 5.292555 7.171694 9.324192 2.831204 36 H 4.064197 5.514766 6.981146 11.070510 2.769908 37 H 3.253502 6.388648 7.984480 10.137254 3.502509 38 H 3.791056 1.918971 4.050322 9.732407 1.934193 39 H 5.277271 3.548284 4.951701 11.529043 2.710643 40 H 7.586065 6.077387 5.799657 15.069934 4.730403 41 H 7.579704 5.307378 5.847983 13.991606 4.714263 42 H 6.414336 3.228223 2.153102 12.899582 4.011332 43 H 3.359212 7.329313 8.687047 7.745222 5.835010 44 H 7.101394 2.103291 2.150387 11.898679 4.960479 45 H 4.108448 8.273214 9.903750 5.634089 7.126625 46 H 2.452412 5.808217 7.969738 5.652281 4.850161 47 H 5.845862 9.678891 11.457194 3.494545 8.916806 48 H 4.846290 7.696638 9.852664 3.494775 7.247796 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069808 0.000000 15 C 1.505840 2.911298 3.876086 2.488097 0.000000 16 C 3.157609 3.104846 1.395951 3.814339 4.491182 17 C 3.574645 3.638082 1.397080 3.633983 4.922276 18 C 3.675874 4.458247 5.914250 4.279828 2.220949 19 C 4.438822 4.406864 2.451882 4.834027 5.829748 20 C 4.749061 4.804223 2.442711 4.686857 6.175454 21 C 4.906466 2.533748 3.624965 6.123704 5.439588 22 C 3.914446 4.586999 6.197628 4.757835 2.438891 23 C 5.074063 5.088468 2.797945 5.177820 6.532326 24 C 4.942239 5.582808 7.052458 5.333100 3.584987 25 C 5.643746 3.478775 4.235295 6.573624 6.148194 26 C 6.172394 6.711946 8.344799 6.612014 4.731269 27 C 5.224575 5.847267 7.072587 5.375641 4.124304 28 C 7.364727 7.843508 9.450379 7.687264 5.979220 29 C 6.587301 7.114819 8.343153 6.648634 5.509907 30 C 7.548363 8.024843 9.455173 7.708287 6.310055 31 C 8.922858 9.347741 10.754845 9.014307 7.720507 32 H 1.094245 2.814694 2.635137 2.150013 2.107541 33 H 2.797431 1.092979 3.466706 4.151377 2.579913 34 H 2.767852 1.089768 2.829549 4.236448 3.133509 35 H 2.167193 4.189391 3.538459 1.091014 2.749589 36 H 2.172195 4.240768 2.696817 1.092974 3.442986 37 H 2.164319 4.703356 4.012731 1.093103 2.717557 38 H 3.223275 2.409257 2.733544 3.788218 3.750410 39 H 3.766742 3.870756 2.131121 3.653092 4.950882 40 H 5.147798 5.092093 3.427726 5.607337 6.468998 41 H 5.633702 5.710888 3.427738 5.396272 7.033531 42 H 5.098078 2.873367 3.931641 6.400640 5.626446 43 H 4.948403 5.464092 7.199066 5.798122 3.498729 44 H 6.490805 4.461888 5.034049 7.289020 6.983630 45 H 6.359037 6.879053 8.609545 6.922032 4.861911 46 H 4.573178 5.258367 6.231660 4.612097 3.718024 47 H 8.303659 8.740477 10.432155 8.663686 6.875381 48 H 7.050526 7.552852 8.595003 6.975251 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648125 6.824630 0.000000 19 C 1.385340 2.783735 8.007163 0.000000 20 C 2.759370 1.391799 8.159526 2.425654 0.000000 21 C 3.770294 4.299017 6.832951 4.530037 4.985251 22 C 6.664059 7.300773 1.373746 8.017094 8.567287 23 C 2.368727 2.386296 8.654795 1.387127 1.386290 24 C 7.924217 7.806559 1.470228 9.274907 9.174913 25 C 4.906908 4.337298 7.253855 5.578288 5.069974 26 C 9.134338 9.162814 2.510949 10.499931 10.528423 27 C 8.129790 7.592938 2.482733 9.429865 8.963025 28 C 10.331749 10.158935 3.780363 11.689535 11.537145 29 C 9.451434 8.762193 3.762700 10.734375 10.121743 30 C 10.479812 9.985240 4.273612 11.801963 11.358465 31 C 11.825700 11.203401 5.702208 13.133296 12.566736 32 H 2.738179 3.859482 4.307831 3.970263 4.827059 33 H 4.139901 4.491908 3.634735 5.471531 5.748345 34 H 2.893778 4.122797 4.799502 4.169899 5.117260 35 H 4.547215 3.840704 4.099328 5.565008 4.988868 36 H 3.346736 3.011414 5.347137 4.128561 3.849928 37 H 4.530109 4.637498 4.293210 5.492585 5.581310 38 H 4.023044 2.901095 4.936319 5.077997 4.221678 39 H 3.352811 1.084089 6.617864 3.867765 2.148219 40 H 2.152991 3.867117 8.657953 1.083438 3.411888 41 H 3.843448 2.165784 8.927989 3.401658 1.084156 42 H 3.699282 4.790504 7.109236 4.386676 5.355551 43 H 7.582530 8.339965 2.220426 8.924875 9.593250 44 H 5.794321 4.888789 7.956051 6.362381 5.528001 45 H 9.254829 9.552121 2.745107 10.623691 10.892624 46 H 7.371388 6.637308 2.671093 8.625693 7.994835 47 H 11.260845 11.187172 4.655543 12.627792 12.564464 48 H 9.793141 8.846779 4.630079 11.020857 10.172430 21 22 23 24 25 21 C 0.000000 22 C 6.881899 0.000000 23 C 5.063884 8.855660 0.000000 24 C 7.827634 2.538461 9.809947 0.000000 25 C 2.090980 7.665354 5.625300 7.948209 0.000000 26 C 8.869134 3.026383 11.110371 1.403718 9.062868 27 C 7.996381 3.776909 9.773107 1.403218 7.763396 28 C 9.908420 4.409871 12.216129 2.425840 9.888833 29 C 9.132466 4.958868 11.008134 2.426748 8.707952 30 C 10.032695 5.218559 12.175433 2.803578 9.731604 31 C 11.259297 6.623474 13.446253 4.232193 10.808445 32 H 4.945082 4.212171 4.845080 5.688501 6.036411 33 H 3.200937 3.826929 6.131359 4.664291 3.871316 34 H 2.646436 4.615835 5.108657 6.064889 4.137498 35 H 6.403973 4.873250 5.722720 4.902770 6.523935 36 H 6.147268 5.781243 4.315740 6.398490 6.582060 37 H 7.005554 4.632307 5.935094 5.352395 7.591967 38 H 3.674881 5.668573 5.125126 5.630434 3.138572 39 H 4.680243 7.284711 3.372951 7.430683 4.273570 40 H 5.044408 8.517362 2.162736 9.989485 6.329241 41 H 5.767360 9.439577 2.145524 9.846998 5.532921 42 H 1.081130 6.952296 5.157149 8.219145 3.150568 43 H 7.618039 1.080610 9.826927 2.948441 8.470722 44 H 3.136696 8.482492 6.216930 8.509228 1.081487 45 H 9.018241 2.729620 11.352679 2.165551 9.438695 46 H 7.395881 4.042903 8.870595 2.147512 7.057225 47 H 10.758826 5.069038 13.205100 3.408739 10.799458 48 H 9.461261 5.900691 11.162487 3.409931 8.811483 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143532 8.076900 7.522888 8.394712 33 H 5.737282 4.985747 6.842656 6.223857 7.057557 34 H 7.087445 6.532013 8.309364 7.839618 8.647188 35 H 6.243206 4.689240 7.183880 5.876883 7.031749 36 H 7.694172 6.366652 8.754324 7.608170 8.721865 37 H 6.515642 5.540835 7.612561 6.793002 7.738442 38 H 6.950306 5.295645 7.808290 6.372831 7.561292 39 H 8.816584 7.037918 9.704899 8.114786 9.397446 40 H 11.155678 10.252749 12.394146 11.584680 12.596353 41 H 11.226100 9.504228 12.161900 10.585112 11.875155 42 H 9.192561 8.548017 10.312005 9.739942 10.566413 43 H 2.918969 4.322938 4.254899 5.323128 5.299482 44 H 9.622547 8.174595 10.336520 8.997666 10.053768 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795050 0.000000 33 H 8.375662 3.252958 0.000000 34 H 10.009005 2.605512 1.778923 0.000000 35 H 8.273430 3.059628 4.266722 4.747886 0.000000 36 H 10.001507 2.495853 4.718874 4.526872 1.776025 37 H 9.047392 2.476031 4.855841 4.878030 1.774296 38 H 8.729657 4.034592 2.598108 3.460082 3.490690 39 H 10.546901 4.319930 4.529529 4.581902 3.540351 40 H 13.954421 4.494531 6.149402 4.651209 6.434435 41 H 13.020481 5.807073 6.601173 6.116756 5.550736 42 H 11.839133 4.907535 3.584443 2.546365 6.838154 43 H 6.633718 5.144526 4.666038 5.396511 5.930010 44 H 11.033644 6.968098 4.765888 5.189771 7.119260 45 H 4.581221 6.840291 5.920892 7.093362 6.713325 46 H 4.596591 5.578240 4.518539 6.038796 3.823275 47 H 2.676191 8.953783 7.720533 9.141073 8.206126 48 H 2.676153 8.052309 6.726708 8.371837 6.088252 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994815 4.822070 0.000000 39 H 3.174317 4.711907 2.413975 0.000000 40 H 4.929031 6.135522 6.056553 4.951112 0.000000 41 H 4.523035 6.289800 4.769808 2.498563 4.300578 42 H 6.410177 7.181037 4.505614 5.348154 4.682234 43 H 6.816214 5.593063 6.662754 8.345195 9.357191 44 H 7.267652 8.338410 3.663388 4.659117 7.148415 45 H 8.007993 6.736598 7.464753 9.317924 11.190505 46 H 5.532225 4.920527 4.403417 6.025992 9.500981 47 H 9.741794 8.530486 8.831861 10.759913 13.294366 48 H 7.851299 7.199923 6.471385 8.093535 11.928984 41 42 43 44 45 41 H 0.000000 42 H 6.227509 0.000000 43 H 10.484699 7.616164 0.000000 44 H 5.801614 4.167719 9.289865 0.000000 45 H 11.662306 9.219356 2.255151 10.080877 0.000000 46 H 8.488829 8.010692 4.795831 7.443703 4.298394 47 H 13.211266 11.115122 4.702438 11.253942 2.452105 48 H 10.531211 10.157246 6.345181 8.983298 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623743 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8706286021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3292. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3370 687. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2025 888. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000006 -0.000001599 -0.000000988 2 9 -0.000000109 -0.000000427 -0.000000375 3 9 -0.000000364 0.000001984 -0.000000057 4 8 -0.000000056 0.000000860 0.000000358 5 7 0.000000486 -0.000000156 0.000001249 6 7 -0.000000083 -0.000000331 -0.000000604 7 7 0.000000425 0.000000423 0.000001764 8 7 0.000000589 0.000000070 0.000002325 9 7 0.000000149 -0.000000509 0.000000040 10 6 0.000000013 0.000000127 0.000000008 11 6 -0.000000250 0.000000036 -0.000000895 12 6 0.000000202 -0.000000246 0.000000645 13 6 -0.000000117 0.000000815 -0.000000008 14 6 -0.000000527 0.000000688 -0.000001350 15 6 -0.000000154 -0.000000580 -0.000000805 16 6 -0.000000186 0.000000355 -0.000000162 17 6 -0.000000304 0.000001586 0.000000104 18 6 0.000000139 -0.000001066 -0.000000655 19 6 -0.000000256 0.000000782 -0.000000255 20 6 -0.000000350 0.000001963 0.000000243 21 6 0.000000556 -0.000000335 0.000001815 22 6 0.000000091 -0.000001756 -0.000001049 23 6 -0.000000264 0.000001588 -0.000000067 24 6 0.000000016 -0.000000956 -0.000000560 25 6 0.000000565 0.000000522 0.000002481 26 6 0.000000060 -0.000001578 -0.000000686 27 6 -0.000000022 -0.000000249 -0.000000199 28 6 0.000000138 -0.000001540 -0.000000454 29 6 -0.000000074 -0.000000074 -0.000000145 30 6 0.000000051 -0.000000728 -0.000000273 31 6 0.000000101 -0.000000650 -0.000000071 32 1 -0.000000232 -0.000000320 -0.000001059 33 1 0.000000285 -0.000000637 0.000000646 34 1 0.000000297 -0.000000834 0.000000354 35 1 -0.000000451 0.000001015 -0.000001132 36 1 -0.000000568 0.000001117 -0.000001277 37 1 -0.000000580 0.000000471 -0.000001872 38 1 0.000000101 0.000000813 0.000000929 39 1 -0.000000255 0.000001830 0.000000369 40 1 -0.000000210 0.000000471 -0.000000422 41 1 -0.000000400 0.000002608 0.000000345 42 1 0.000000564 -0.000000789 0.000001576 43 1 0.000000126 -0.000002319 -0.000001060 44 1 0.000000599 0.000000949 0.000002864 45 1 0.000000194 -0.000002186 -0.000000923 46 1 -0.000000104 0.000000293 -0.000000198 47 1 0.000000224 -0.000001990 -0.000000601 48 1 -0.000000049 0.000000488 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002864 RMS 0.000000897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000057 Search for a local minimum. Step number 63 out of a maximum of 288 All quantities 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 63 DE= 3.37D-11 DEPred=-1.95D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 ITU= 1 0 0 Eigenvalues --- 0.00107 0.00207 0.00295 0.00339 0.00505 Eigenvalues --- 0.00621 0.00938 0.01248 0.01497 0.01546 Eigenvalues --- 0.01768 0.01833 0.01959 0.02035 0.02053 Eigenvalues --- 0.02117 0.02125 0.02159 0.02168 0.02171 Eigenvalues --- 0.02185 0.02190 0.02201 0.02215 0.02230 Eigenvalues --- 0.02238 0.02263 0.02270 0.02283 0.02459 Eigenvalues --- 0.02500 0.02778 0.02920 0.04144 0.04599 Eigenvalues --- 0.04852 0.04933 0.05360 0.05474 0.05569 Eigenvalues --- 0.05612 0.05761 0.06353 0.06765 0.07224 Eigenvalues --- 0.07499 0.08517 0.08627 0.09591 0.12468 Eigenvalues --- 0.15268 0.15311 0.15788 0.15992 0.15995 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16008 Eigenvalues --- 0.16013 0.16021 0.16072 0.16609 0.17637 Eigenvalues --- 0.18245 0.19866 0.20662 0.22060 0.22334 Eigenvalues --- 0.22962 0.23173 0.23393 0.23513 0.23660 Eigenvalues --- 0.23997 0.24221 0.24602 0.24840 0.24971 Eigenvalues --- 0.25049 0.25073 0.25287 0.25435 0.25809 Eigenvalues --- 0.26163 0.27449 0.28508 0.29537 0.30539 Eigenvalues --- 0.31808 0.32467 0.33744 0.34452 0.34466 Eigenvalues --- 0.34639 0.34686 0.34875 0.34949 0.35379 Eigenvalues --- 0.35416 0.35434 0.35463 0.35500 0.35560 Eigenvalues --- 0.35586 0.35725 0.35817 0.35855 0.35894 Eigenvalues --- 0.36058 0.41288 0.41565 0.42065 0.42236 Eigenvalues --- 0.43182 0.44187 0.45124 0.45193 0.46262 Eigenvalues --- 0.46546 0.47068 0.47190 0.47469 0.47782 Eigenvalues --- 0.47948 0.48136 0.48851 0.49336 0.51806 Eigenvalues --- 0.53579 0.54570 0.55173 0.56992 0.58428 Eigenvalues --- 0.61344 0.63632 1.25607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-5.59839596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43187 0.56813 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 -0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 -0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 -0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95216 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04304 0.00000 -0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 -0.00000 0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 -0.00000 0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 -0.00000 0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 -0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 -0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 -0.00000 0.00000 -0.00000 1.95691 A7 1.79345 -0.00000 -0.00000 0.00000 -0.00000 1.79345 A8 1.79177 -0.00000 -0.00000 0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 -0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 -0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 0.00000 -0.00000 0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 -0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 -0.00000 0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 -0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87689 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 -0.00000 0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 -0.00000 -0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 -0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 -0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 -0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 -0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 -0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 0.00000 2.09197 A45 2.00005 -0.00000 0.00000 -0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 0.00000 -0.00000 0.00000 -0.00000 2.20547 A48 2.04869 0.00000 -0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 -0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 0.00000 1.92709 A55 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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 0.000034 0.000004 NO Predicted change in Energy=-2.563874D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595300 2.560099 2 9 0 -3.572669 -1.272259 1.666713 3 9 0 -6.950205 -1.307322 -1.571075 4 8 0 -0.926174 0.488291 -1.189489 5 7 0 -2.337246 2.045232 0.855966 6 7 0 1.552298 -0.731093 0.280556 7 7 0 -2.056185 2.825217 -0.211345 8 7 0 -3.813789 3.660738 0.926657 9 7 0 8.536337 1.812207 -1.368962 10 6 0 -1.598768 -0.113589 -0.111399 11 6 0 -0.842049 -1.436830 0.230533 12 6 0 -1.565813 0.843143 1.104097 13 6 0 -3.049142 -0.441384 -0.492667 14 6 0 -0.675952 -2.318595 -1.010141 15 6 0 0.497082 -1.198519 0.876669 16 6 0 -3.964459 -0.998947 0.401760 17 6 0 -3.519975 -0.193048 -1.784363 18 6 0 2.634597 -0.650794 1.128935 19 6 0 -5.275868 -1.299032 0.071122 20 6 0 -4.827796 -0.476990 -2.166572 21 6 0 -3.386778 2.555510 1.518543 22 6 0 2.388949 -1.078347 2.411134 23 6 0 -5.685239 -1.026161 -1.225827 24 6 0 3.909277 -0.131163 0.612460 25 6 0 -2.971903 3.777370 -0.126795 26 6 0 5.071608 -0.109681 1.399191 27 6 0 3.974873 0.359420 -0.700570 28 6 0 6.261749 0.388714 0.895838 29 6 0 5.160111 0.859885 -1.215748 30 6 0 6.313199 0.878173 -0.418289 31 6 0 7.538595 1.392813 -0.942210 32 1 0 -1.464040 -1.965963 0.958899 33 1 0 -0.528805 1.131600 1.293860 34 1 0 -1.974407 0.369036 1.996212 35 1 0 -0.042106 -1.822163 -1.746419 36 1 0 -1.646867 -2.529392 -1.465641 37 1 0 -0.212387 -3.269217 -0.733914 38 1 0 -1.187106 1.430086 -1.201676 39 1 0 -2.826932 0.228612 -2.503490 40 1 0 -5.949625 -1.729869 0.802059 41 1 0 -5.179903 -0.279696 -3.172798 42 1 0 -3.793324 2.101910 2.411744 43 1 0 3.058311 -1.114281 3.258709 44 1 0 -3.024272 4.579916 -0.849839 45 1 0 5.054334 -0.489665 2.415216 46 1 0 3.078611 0.343174 -1.310249 47 1 0 7.153834 0.399530 1.512856 48 1 0 5.198809 1.237973 -2.231869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439095 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610427 4.273331 6.297522 0.000000 5 N 5.076679 3.631711 6.197543 2.932418 0.000000 6 N 2.562273 5.336625 8.720845 3.129017 4.813276 7 N 5.930680 4.755642 6.548143 2.773971 1.351490 8 N 7.158659 4.994024 6.384151 4.783390 2.189757 9 N 9.352238 12.859132 15.798902 9.556363 11.101325 10 C 3.861744 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673149 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916890 4.080605 6.379936 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231485 1.352149 3.591915 3.738332 3.481544 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261435 9.979455 4.399056 5.662357 19 C 6.538940 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961506 3.835144 6.096329 4.202547 1.341979 22 C 1.712090 6.011044 10.155305 5.138957 5.874710 23 C 7.499630 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641535 11.139099 5.197338 6.619292 25 C 7.073813 5.392249 6.615658 4.016512 2.090195 26 C 4.702538 8.726206 12.441094 6.559896 7.734977 27 C 4.976473 8.076620 11.085719 4.927060 6.716220 28 C 6.077493 10.003442 13.546879 7.484968 8.757189 29 C 6.293999 9.440131 12.307835 6.097675 7.868127 30 C 6.766618 10.329665 13.491598 7.290767 8.821336 31 C 8.191202 11.720464 14.751662 8.516550 10.059390 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272554 3.896493 7.442484 2.595914 2.072904 34 H 3.416602 2.314489 6.347777 3.355846 2.059476 35 H 4.387106 4.941329 6.929476 2.535733 5.195846 36 H 4.784284 3.885967 5.443342 3.114814 5.176260 37 H 3.821653 4.587194 7.067395 3.851740 5.940212 38 H 5.206640 4.606651 6.390866 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850434 40 H 6.940890 2.570399 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869989 3.462481 6.119772 4.877827 2.131624 43 H 2.446470 6.821239 11.114606 6.183107 6.698337 44 H 8.006797 6.393882 7.112855 4.610724 3.131517 45 H 4.433281 8.694705 12.675490 7.051012 7.968213 46 H 4.908832 7.464010 10.167071 4.009233 6.076265 47 H 6.775795 10.857091 14.537810 8.520392 9.655074 48 H 7.117699 9.921644 12.430355 6.258114 8.184040 6 7 8 9 10 6 N 0.000000 7 N 5.090232 0.000000 8 N 6.964231 2.254399 0.000000 9 N 7.613547 10.703635 12.696951 0.000000 10 C 3.234835 2.975870 4.497713 10.392811 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588740 2.428883 3.608840 10.445504 1.547208 13 C 4.674939 3.425753 4.407558 11.835113 1.535057 14 C 3.025088 5.385344 7.024930 10.102403 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317596 4.691575 12.934757 2.577534 17 C 5.502848 3.704995 4.720977 12.228993 2.548756 18 C 1.377523 5.990196 7.759633 6.865595 4.443917 19 C 6.854944 5.239807 5.241081 14.231327 3.867771 20 C 6.838026 4.733848 5.264700 13.582219 3.844791 21 C 6.060432 2.199029 1.324460 12.290274 3.602469 22 C 2.315154 6.471046 7.945852 7.773983 4.816204 23 C 7.398526 5.388165 5.486578 14.502760 4.332896 24 C 2.454675 6.708619 8.609470 5.395591 5.555433 25 C 6.400044 1.323738 1.353564 11.740717 4.126173 26 C 3.744736 7.874827 9.663832 4.833288 6.839285 27 C 2.832084 6.534000 8.614513 4.833662 5.624619 28 C 4.879700 8.737874 10.593562 3.511325 7.940691 29 C 4.217399 7.546277 9.641866 3.511309 6.917347 30 C 5.073885 8.595371 10.588081 2.592014 7.979787 31 C 6.468531 9.728605 11.726584 1.163399 9.297898 32 H 3.329166 4.967445 6.097714 10.940798 2.143590 33 H 2.971094 2.732558 4.162031 9.472626 2.161034 34 H 4.073255 3.303456 3.919512 11.130268 2.194551 35 H 2.800211 5.292552 7.171689 9.324205 2.831203 36 H 4.064202 5.514766 6.981143 11.070523 2.769908 37 H 3.253511 6.388646 7.984477 10.137274 3.502509 38 H 3.791048 1.918970 4.050318 9.732387 1.934193 39 H 5.277272 3.548286 4.951695 11.529043 2.710643 40 H 7.586063 6.077390 5.799652 15.069928 4.730404 41 H 7.579705 5.307382 5.847975 13.991609 4.714263 42 H 6.414323 3.228223 2.153102 12.899543 4.011330 43 H 3.359212 7.329324 8.687061 7.745220 5.835015 44 H 7.101380 2.103291 2.150387 11.898629 4.960478 45 H 4.108445 8.273255 9.903800 5.634089 7.126639 46 H 2.452415 5.808120 7.969640 5.652281 4.850129 47 H 5.845861 9.678909 11.457219 3.494545 8.916813 48 H 4.846292 7.696545 9.852563 3.494774 7.247770 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439587 22 C 3.914446 4.587005 6.197631 4.757831 2.438891 23 C 5.074064 5.088469 2.797945 5.177824 6.532326 24 C 4.942240 5.582794 7.052456 5.333106 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711954 8.344804 6.612007 4.731268 27 C 5.224578 5.847223 7.072574 5.375666 4.124305 28 C 7.364726 7.843508 9.450381 7.687260 5.979220 29 C 6.587303 7.114775 8.343140 6.648657 5.509907 30 C 7.548364 8.024820 9.455168 7.708298 6.310055 31 C 8.922859 9.347715 10.754839 9.014319 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626444 43 H 4.948404 5.464099 7.199069 5.798118 3.498729 44 H 6.490804 4.461888 5.034048 7.289016 6.983629 45 H 6.359033 6.879081 8.609556 6.922011 4.861908 46 H 4.573183 5.258300 6.231640 4.612139 3.718026 47 H 8.303657 8.740488 10.432161 8.663675 6.875380 48 H 7.050529 7.552793 8.594985 6.975286 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299011 6.832945 4.530032 4.985245 22 C 6.664059 7.300777 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174915 25 C 4.906908 4.337296 7.253850 5.578288 5.069972 26 C 9.134340 9.162820 2.510949 10.499933 10.528428 27 C 8.129778 7.592930 2.482733 9.429856 8.963021 28 C 10.331749 10.158940 3.780363 11.689536 11.537150 29 C 9.451422 8.762186 3.762700 10.734366 10.121739 30 C 10.479805 9.985239 4.273612 11.801959 11.358466 31 C 11.825693 11.203400 5.702207 13.133291 12.566737 32 H 2.738178 3.859480 4.307831 3.970261 4.827056 33 H 4.139902 4.491909 3.634727 5.471532 5.748345 34 H 2.893780 4.122798 4.799494 4.169900 5.117261 35 H 4.547220 3.840707 4.099330 5.565014 4.988872 36 H 3.346742 3.011415 5.347139 4.128568 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023046 2.901098 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699275 4.790497 7.109230 4.386668 5.355543 43 H 7.582530 8.339969 2.220425 8.924874 9.593253 44 H 5.794321 4.888787 7.956046 6.362380 5.528000 45 H 9.254837 9.552132 2.745106 10.623697 10.892633 46 H 7.371370 6.637293 2.671093 8.625680 7.994826 47 H 11.260849 11.187181 4.655543 12.627795 12.564472 48 H 9.793125 8.846767 4.630079 11.020845 10.172422 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 5.063879 8.855661 0.000000 24 C 7.827618 2.538461 9.809947 0.000000 25 C 2.090980 7.665364 5.625299 7.948192 0.000000 26 C 8.869148 3.026384 11.110375 1.403718 9.062884 27 C 7.996323 3.776908 9.773101 1.403218 7.763330 28 C 9.908423 4.409871 12.216131 2.425840 9.888837 29 C 9.132404 4.958866 11.008129 2.426748 8.707881 30 C 10.032663 5.218558 12.175432 2.803578 9.731569 31 C 11.259260 6.623474 13.446251 4.232192 10.808403 32 H 4.945082 4.212170 4.845078 5.688501 6.036411 33 H 3.200939 3.826939 6.131359 4.664273 3.871316 34 H 2.646437 4.615837 5.108658 6.064874 4.137499 35 H 6.403969 4.873248 5.722725 4.902776 6.523930 36 H 6.147266 5.781240 4.315746 6.398495 6.582058 37 H 7.005553 4.632299 5.935098 5.352403 7.591964 38 H 3.674878 5.668581 5.125128 5.630427 3.138568 39 H 4.680238 7.284716 3.372950 7.430686 4.273568 40 H 5.044404 8.517360 2.162736 9.989482 6.329241 41 H 5.767354 9.439580 2.145524 9.847000 5.532919 42 H 1.081130 6.952305 5.157141 8.219130 3.150568 43 H 7.618052 1.080610 9.826927 2.948440 8.470736 44 H 3.136696 8.482503 6.216930 8.509211 1.081487 45 H 9.018286 2.729623 11.352685 2.165551 9.438744 46 H 7.395793 4.042901 8.870585 2.147512 7.057123 47 H 10.758847 5.069039 13.205105 3.408739 10.799482 48 H 9.461173 5.900689 11.162479 3.409931 8.811379 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143536 8.076899 7.522891 8.394714 33 H 5.737291 4.985693 6.842655 6.223804 7.057528 34 H 7.087449 6.531972 8.309361 7.839577 8.647164 35 H 6.243199 4.689268 7.183877 5.876909 7.031760 36 H 7.694165 6.366674 8.754321 7.608193 8.721875 37 H 6.515628 5.540873 7.612554 6.793039 7.738458 38 H 6.950317 5.295608 7.808295 6.372794 7.561276 39 H 8.816593 7.037911 9.704906 8.114780 9.397447 40 H 11.155678 10.252741 12.394145 11.584671 12.596348 41 H 11.226107 9.504226 12.161906 10.585111 11.875158 42 H 9.192575 8.547963 10.312008 9.739884 10.566383 43 H 2.918971 4.322935 4.254899 5.323125 5.299480 44 H 9.622564 8.174527 10.336525 8.997591 10.053731 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375631 3.252961 0.000000 34 H 10.008978 2.605515 1.778923 0.000000 35 H 8.273443 3.059628 4.266718 4.747886 0.000000 36 H 10.001519 2.495852 4.718874 4.526875 1.776025 37 H 9.047410 2.476030 4.855839 4.878031 1.774296 38 H 8.729638 4.034592 2.598106 3.460081 3.490687 39 H 10.546901 4.319927 4.529529 4.581902 3.540352 40 H 13.954415 4.494531 6.149403 4.651211 6.434441 41 H 13.020484 5.807069 6.601174 6.116757 5.550740 42 H 11.839097 4.907536 3.584446 2.546366 6.838151 43 H 6.633716 5.144526 4.666049 5.396515 5.930007 44 H 11.033599 6.968098 4.765887 5.189772 7.119254 45 H 4.581221 6.840287 5.920928 7.093386 6.713305 46 H 4.596591 5.578246 4.518457 6.038737 3.823324 47 H 2.676191 8.953781 7.720546 9.141080 8.206117 48 H 2.676153 8.052315 6.726637 8.371783 6.088291 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822067 0.000000 39 H 3.174314 4.711905 2.413978 0.000000 40 H 4.929039 6.135528 6.056555 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410176 7.181037 4.505611 5.348148 4.682227 43 H 6.816210 5.593054 6.662763 8.345201 9.357189 44 H 7.267649 8.338407 3.663385 4.659115 7.148416 45 H 8.007973 6.736563 7.464780 9.317937 11.190509 46 H 5.532262 4.920589 4.403353 6.025977 9.500968 47 H 9.741785 8.530468 8.831875 10.759923 13.294368 48 H 7.851333 7.199977 6.471330 8.093523 11.928972 41 42 43 44 45 41 H 0.000000 42 H 6.227500 0.000000 43 H 10.484702 7.616176 0.000000 44 H 5.801613 4.167719 9.289879 0.000000 45 H 11.662315 9.219400 2.255157 10.080928 0.000000 46 H 8.488823 8.010611 4.795827 7.443597 4.298394 47 H 13.211274 11.115142 4.702439 11.253968 2.452106 48 H 10.531207 10.157165 6.345177 8.983187 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710371147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2612 2126. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000005 -0.000001581 -0.000001054 2 9 -0.000000033 -0.000000394 -0.000000406 3 9 -0.000000399 0.000001974 -0.000000070 4 8 -0.000000074 0.000000816 0.000000313 5 7 0.000000283 -0.000000092 0.000001460 6 7 -0.000000143 -0.000000428 -0.000000645 7 7 0.000000454 0.000000458 0.000001680 8 7 0.000000665 -0.000000029 0.000002521 9 7 0.000000095 -0.000000562 0.000000066 10 6 -0.000000070 0.000000304 0.000000043 11 6 -0.000000226 0.000000002 -0.000000797 12 6 0.000000256 -0.000000446 0.000000587 13 6 -0.000000149 0.000000757 -0.000000005 14 6 -0.000000483 0.000000686 -0.000001328 15 6 -0.000000063 -0.000000549 -0.000000817 16 6 -0.000000107 0.000000400 -0.000000237 17 6 -0.000000200 0.000001564 0.000000249 18 6 -0.000000049 -0.000001051 -0.000000758 19 6 -0.000000213 0.000000775 -0.000000238 20 6 -0.000000316 0.000001993 0.000000165 21 6 0.000000516 -0.000000316 0.000001746 22 6 0.000000076 -0.000001758 -0.000000879 23 6 -0.000000317 0.000001571 -0.000000015 24 6 0.000000060 -0.000000950 -0.000000540 25 6 0.000000562 0.000000553 0.000002386 26 6 0.000000146 -0.000001569 -0.000000651 27 6 -0.000000040 -0.000000219 -0.000000319 28 6 0.000000133 -0.000001462 -0.000000533 29 6 0.000000032 -0.000000110 -0.000000122 30 6 0.000000062 -0.000000746 -0.000000231 31 6 0.000000105 -0.000000623 -0.000000081 32 1 -0.000000214 -0.000000321 -0.000001025 33 1 0.000000298 -0.000000649 0.000000639 34 1 0.000000258 -0.000000819 0.000000346 35 1 -0.000000495 0.000000995 -0.000001086 36 1 -0.000000563 0.000001091 -0.000001329 37 1 -0.000000603 0.000000449 -0.000001905 38 1 0.000000079 0.000000881 0.000000868 39 1 -0.000000256 0.000001867 0.000000366 40 1 -0.000000201 0.000000466 -0.000000419 41 1 -0.000000406 0.000002615 0.000000320 42 1 0.000000592 -0.000000764 0.000001494 43 1 0.000000161 -0.000002334 -0.000001024 44 1 0.000000605 0.000000965 0.000002859 45 1 0.000000157 -0.000002159 -0.000000883 46 1 -0.000000113 0.000000260 -0.000000198 47 1 0.000000200 -0.000001969 -0.000000599 48 1 -0.000000066 0.000000457 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002859 RMS 0.000000895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000020 Search for a local minimum. Step number 64 out of a maximum of 288 All quantities 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 64 DE= 9.55D-12 DEPred=-2.56D-11 R=-3.72D-01 Trust test=-3.72D-01 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 ITU= 0 1 0 0 Eigenvalues --- 0.00109 0.00219 0.00283 0.00335 0.00504 Eigenvalues --- 0.00624 0.00940 0.01257 0.01497 0.01542 Eigenvalues --- 0.01769 0.01833 0.01959 0.02035 0.02052 Eigenvalues --- 0.02117 0.02124 0.02158 0.02168 0.02171 Eigenvalues --- 0.02185 0.02189 0.02201 0.02214 0.02230 Eigenvalues --- 0.02238 0.02263 0.02270 0.02283 0.02460 Eigenvalues --- 0.02500 0.02783 0.02920 0.04159 0.04577 Eigenvalues --- 0.04839 0.04936 0.05370 0.05468 0.05563 Eigenvalues --- 0.05609 0.05762 0.06365 0.06779 0.07227 Eigenvalues --- 0.07506 0.08529 0.08623 0.09597 0.12438 Eigenvalues --- 0.15219 0.15303 0.15786 0.15992 0.15995 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16009 Eigenvalues --- 0.16013 0.16021 0.16067 0.16604 0.17644 Eigenvalues --- 0.18214 0.19850 0.20783 0.22058 0.22329 Eigenvalues --- 0.22960 0.23162 0.23424 0.23513 0.23598 Eigenvalues --- 0.23992 0.24217 0.24619 0.24827 0.24964 Eigenvalues --- 0.25042 0.25068 0.25268 0.25427 0.25810 Eigenvalues --- 0.26134 0.27431 0.28502 0.29521 0.30527 Eigenvalues --- 0.31803 0.32475 0.33742 0.34452 0.34468 Eigenvalues --- 0.34638 0.34680 0.34860 0.34947 0.35378 Eigenvalues --- 0.35416 0.35434 0.35461 0.35500 0.35561 Eigenvalues --- 0.35585 0.35730 0.35817 0.35851 0.35894 Eigenvalues --- 0.36047 0.41286 0.41568 0.42040 0.42238 Eigenvalues --- 0.43164 0.44157 0.45124 0.45191 0.46262 Eigenvalues --- 0.46547 0.47068 0.47196 0.47470 0.47780 Eigenvalues --- 0.47949 0.48136 0.48858 0.49328 0.51827 Eigenvalues --- 0.53575 0.54565 0.55171 0.56991 0.58425 Eigenvalues --- 0.61348 0.63669 1.25607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-6.46761129D-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: 0.71954 0.28046 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 -0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 0.00000 -0.00000 3.23538 R3 2.55519 0.00000 -0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65701 0.00000 -0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 -0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 -0.00000 0.00000 2.95215 R17 2.92380 0.00000 -0.00000 0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 -0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 0.00000 0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 -0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.682162D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595301 2.560097 2 9 0 -3.572669 -1.272260 1.666712 3 9 0 -6.950205 -1.307320 -1.571076 4 8 0 -0.926175 0.488293 -1.189488 5 7 0 -2.337247 2.045230 0.855970 6 7 0 1.552298 -0.731093 0.280554 7 7 0 -2.056187 2.825217 -0.211341 8 7 0 -3.813790 3.660736 0.926664 9 7 0 8.536339 1.812203 -1.368963 10 6 0 -1.598768 -0.113588 -0.111399 11 6 0 -0.842049 -1.436830 0.230530 12 6 0 -1.565813 0.843142 1.104099 13 6 0 -3.049143 -0.441383 -0.492668 14 6 0 -0.675951 -2.318593 -1.010145 15 6 0 0.497082 -1.198520 0.876667 16 6 0 -3.964459 -0.998947 0.401759 17 6 0 -3.519976 -0.193046 -1.784363 18 6 0 2.634597 -0.650794 1.128934 19 6 0 -5.275868 -1.299032 0.071120 20 6 0 -4.827797 -0.476987 -2.166573 21 6 0 -3.386777 2.555508 1.518548 22 6 0 2.388949 -1.078348 2.411133 23 6 0 -5.685239 -1.026160 -1.225828 24 6 0 3.909277 -0.131163 0.612459 25 6 0 -2.971905 3.777370 -0.126788 26 6 0 5.071605 -0.109667 1.399196 27 6 0 3.974878 0.359406 -0.700575 28 6 0 6.261746 0.388727 0.895843 29 6 0 5.160116 0.859869 -1.215754 30 6 0 6.313200 0.878171 -0.418290 31 6 0 7.538597 1.392810 -0.942211 32 1 0 -1.464040 -1.965964 0.958896 33 1 0 -0.528805 1.131599 1.293861 34 1 0 -1.974406 0.369033 1.996212 35 1 0 -0.042106 -1.822159 -1.746422 36 1 0 -1.646866 -2.529390 -1.465645 37 1 0 -0.212386 -3.269215 -0.733920 38 1 0 -1.187107 1.430088 -1.201675 39 1 0 -2.826933 0.228615 -2.503489 40 1 0 -5.949625 -1.729870 0.802058 41 1 0 -5.179903 -0.279692 -3.172799 42 1 0 -3.793323 2.101907 2.411750 43 1 0 3.058310 -1.114283 3.258708 44 1 0 -3.024275 4.579916 -0.849832 45 1 0 5.054327 -0.489637 2.415226 46 1 0 3.078619 0.343148 -1.310259 47 1 0 7.153828 0.399554 1.512865 48 1 0 5.198817 1.237945 -2.231879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610426 4.273331 6.297522 0.000000 5 N 5.076678 3.631710 6.197542 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129018 4.813277 7 N 5.930679 4.755641 6.548141 2.773971 1.351490 8 N 7.158656 4.994023 6.384151 4.783390 2.189757 9 N 9.352238 12.859133 15.798903 9.556365 11.101328 10 C 3.861743 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369626 2.393664 3.840773 12 C 3.673148 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916995 14 C 3.916890 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231484 1.352149 3.591915 3.738332 3.481543 17 C 6.260153 3.616268 3.612973 2.746980 3.657880 18 C 2.537916 6.261435 9.979455 4.399056 5.662357 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406452 4.111189 2.355565 4.136317 4.658346 21 C 5.961503 3.835143 6.096330 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138957 5.874708 23 C 7.499629 3.590307 1.341039 4.994355 4.997637 24 C 3.978994 7.641535 11.139099 5.197339 6.619293 25 C 7.073812 5.392247 6.615657 4.016513 2.090194 26 C 4.702538 8.726205 12.441094 6.559893 7.734970 27 C 4.976473 8.076623 11.085720 4.927064 6.716231 28 C 6.077493 10.003441 13.546879 7.484966 8.757184 29 C 6.293999 9.440133 12.307837 6.097679 7.868137 30 C 6.766618 10.329666 13.491598 7.290768 8.821338 31 C 8.191202 11.720465 14.751663 8.516551 10.059393 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272553 3.896494 7.442484 2.595914 2.072904 34 H 3.416599 2.314489 6.347778 3.355846 2.059476 35 H 4.387106 4.941330 6.929477 2.535733 5.195846 36 H 4.784285 3.885968 5.443342 3.114814 5.176260 37 H 3.821655 4.587195 7.067395 3.851740 5.940212 38 H 5.206639 4.606651 6.390865 0.977350 2.436210 39 H 6.469804 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869985 3.462481 6.119774 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183107 6.698336 44 H 8.006796 6.393880 7.112852 4.610724 3.131517 45 H 4.433281 8.694701 12.675488 7.051008 7.968199 46 H 4.908832 7.464015 10.167074 4.009242 6.076284 47 H 6.775795 10.857088 14.537808 8.520389 9.655064 48 H 7.117699 9.921648 12.430357 6.258121 8.184056 6 7 8 9 10 6 N 0.000000 7 N 5.090233 0.000000 8 N 6.964232 2.254399 0.000000 9 N 7.613546 10.703639 12.696955 0.000000 10 C 3.234835 2.975870 4.497713 10.392812 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588741 2.428883 3.608839 10.445506 1.547208 13 C 4.674939 3.425752 4.407558 11.835114 1.535057 14 C 3.025087 5.385343 7.024930 10.102402 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317595 4.691575 12.934758 2.577534 17 C 5.502848 3.704994 4.720978 12.228994 2.548756 18 C 1.377523 5.990196 7.759633 6.865595 4.443917 19 C 6.854945 5.239805 5.241081 14.231327 3.867771 20 C 6.838026 4.733847 5.264701 13.582220 3.844791 21 C 6.060433 2.199029 1.324460 12.290277 3.602469 22 C 2.315154 6.471045 7.945850 7.773983 4.816204 23 C 7.398527 5.388164 5.486578 14.502761 4.332895 24 C 2.454675 6.708621 8.609471 5.395591 5.555434 25 C 6.400046 1.323738 1.353564 11.740722 4.126173 26 C 3.744736 7.874820 9.663823 4.833288 6.839283 27 C 2.832084 6.534013 8.614525 4.833662 5.624623 28 C 4.879700 8.737869 10.593555 3.511325 7.940689 29 C 4.217399 7.546289 9.641878 3.511309 6.917351 30 C 5.073885 8.595375 10.588083 2.592014 7.979788 31 C 6.468531 9.728609 11.726588 1.163399 9.297899 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971095 2.732558 4.162030 9.472628 2.161034 34 H 4.073255 3.303456 3.919512 11.130269 2.194551 35 H 2.800211 5.292552 7.171690 9.324204 2.831203 36 H 4.064201 5.514765 6.981143 11.070521 2.769908 37 H 3.253510 6.388646 7.984477 10.137272 3.502509 38 H 3.791049 1.918970 4.050318 9.732389 1.934193 39 H 5.277272 3.548286 4.951696 11.529043 2.710643 40 H 7.586064 6.077388 5.799651 15.069929 4.730404 41 H 7.579705 5.307381 5.847977 13.991609 4.714263 42 H 6.414323 3.228223 2.153102 12.899545 4.011330 43 H 3.359212 7.329324 8.687059 7.745221 5.835014 44 H 7.101382 2.103291 2.150387 11.898636 4.960478 45 H 4.108446 8.273242 9.903783 5.634089 7.126635 46 H 2.452414 5.808143 7.969662 5.652281 4.850136 47 H 5.845861 9.678900 11.457207 3.494545 8.916810 48 H 4.846291 7.696564 9.852584 3.494774 7.247775 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814344 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829748 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439587 22 C 3.914446 4.587004 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582794 7.052456 5.333105 3.584987 25 C 5.643744 3.478775 4.235293 6.573621 6.148193 26 C 6.172394 6.711948 8.344802 6.612010 4.731268 27 C 5.224577 5.847231 7.072577 5.375660 4.124305 28 C 7.364727 7.843503 9.450380 7.687263 5.979220 29 C 6.587302 7.114782 8.343143 6.648652 5.509907 30 C 7.548364 8.024821 9.455169 7.708297 6.310055 31 C 8.922859 9.347716 10.754839 9.014318 7.720507 32 H 1.094245 2.814697 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788216 3.750410 39 H 3.766740 3.870756 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931636 6.400639 5.626443 43 H 4.948404 5.464098 7.199069 5.798118 3.498729 44 H 6.490804 4.461888 5.034047 7.289016 6.983629 45 H 6.359034 6.879071 8.609552 6.922018 4.861909 46 H 4.573181 5.258314 6.231645 4.612129 3.718026 47 H 8.303658 8.740481 10.432159 8.663680 6.875381 48 H 7.050528 7.552804 8.594989 6.975278 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299013 6.832944 4.530032 4.985246 22 C 6.664059 7.300776 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274904 9.174915 25 C 4.906906 4.337296 7.253850 5.578286 5.069972 26 C 9.134339 9.162819 2.510949 10.499932 10.528427 27 C 8.129781 7.592933 2.482733 9.429859 8.963023 28 C 10.331748 10.158939 3.780363 11.689535 11.537149 29 C 9.451424 8.762188 3.762700 10.734368 10.121741 30 C 10.479806 9.985240 4.273612 11.801959 11.358467 31 C 11.825694 11.203400 5.702207 13.133292 12.566737 32 H 2.738178 3.859479 4.307831 3.970262 4.827056 33 H 4.139902 4.491909 3.634727 5.471532 5.748345 34 H 2.893780 4.122798 4.799493 4.169901 5.117262 35 H 4.547220 3.840707 4.099330 5.565015 4.988872 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492592 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699276 4.790499 7.109228 4.386670 5.355545 43 H 7.582529 8.339969 2.220425 8.924874 9.593252 44 H 5.794320 4.888787 7.956047 6.362378 5.527999 45 H 9.254834 9.552129 2.745106 10.623694 10.892631 46 H 7.371375 6.637298 2.671093 8.625683 7.994830 47 H 11.260847 11.187179 4.655543 12.627793 12.564470 48 H 9.793128 8.846771 4.630079 11.020848 10.172426 21 22 23 24 25 21 C 0.000000 22 C 6.881906 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827618 2.538461 9.809947 0.000000 25 C 2.090980 7.665363 5.625298 7.948193 0.000000 26 C 8.869139 3.026384 11.110374 1.403718 9.062877 27 C 7.996333 3.776908 9.773103 1.403218 7.763344 28 C 9.908416 4.409872 12.216131 2.425840 9.888831 29 C 9.132414 4.958867 11.008131 2.426748 8.707895 30 C 10.032665 5.218558 12.175432 2.803578 9.731573 31 C 11.259263 6.623474 13.446252 4.232192 10.808408 32 H 4.945083 4.212170 4.845078 5.688501 6.036411 33 H 3.200939 3.826937 6.131359 4.664273 3.871316 34 H 2.646437 4.615835 5.108659 6.064874 4.137499 35 H 6.403970 4.873248 5.722726 4.902776 6.523930 36 H 6.147267 5.781240 4.315747 6.398495 6.582058 37 H 7.005553 4.632300 5.935099 5.352402 7.591964 38 H 3.674878 5.668581 5.125127 5.630428 3.138569 39 H 4.680240 7.284716 3.372950 7.430686 4.273569 40 H 5.044404 8.517360 2.162736 9.989482 6.329239 41 H 5.767356 9.439579 2.145524 9.847001 5.532919 42 H 1.081130 6.952302 5.157143 8.219129 3.150568 43 H 7.618050 1.080610 9.826927 2.948440 8.470735 44 H 3.136696 8.482502 6.216928 8.509213 1.081487 45 H 9.018270 2.729622 11.352683 2.165551 9.438728 46 H 7.395812 4.042901 8.870589 2.147512 7.057147 47 H 10.758835 5.069039 13.205103 3.408739 10.799471 48 H 9.461190 5.900689 11.162482 3.409931 8.811401 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143535 8.076900 7.522890 8.394713 33 H 5.737284 4.985702 6.842650 6.223812 7.057530 34 H 7.087443 6.531978 8.309356 7.839583 8.647165 35 H 6.243203 4.689262 7.183880 5.876904 7.031759 36 H 7.694168 6.366669 8.754323 7.608188 8.721874 37 H 6.515634 5.540864 7.612559 6.793031 7.738457 38 H 6.950313 5.295617 7.808292 6.372801 7.561278 39 H 8.816591 7.037914 9.704905 8.114782 9.397447 40 H 11.155677 10.252743 12.394144 11.584673 12.596349 41 H 11.226106 9.504228 12.161906 10.585113 11.875158 42 H 9.192565 8.547972 10.312001 9.739893 10.566384 43 H 2.918971 4.322936 4.254899 5.323126 5.299480 44 H 9.622556 8.174542 10.336520 8.997606 10.053736 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375632 3.252962 0.000000 34 H 10.008979 2.605516 1.778923 0.000000 35 H 8.273441 3.059628 4.266718 4.747886 0.000000 36 H 10.001518 2.495852 4.718874 4.526875 1.776025 37 H 9.047408 2.476030 4.855839 4.878031 1.774296 38 H 8.729640 4.034592 2.598106 3.460081 3.490686 39 H 10.546902 4.319927 4.529529 4.581903 3.540351 40 H 13.954416 4.494531 6.149403 4.651211 6.434442 41 H 13.020484 5.807069 6.601174 6.116758 5.550740 42 H 11.839099 4.907536 3.584445 2.546366 6.838151 43 H 6.633716 5.144526 4.666048 5.396513 5.930008 44 H 11.033605 6.968098 4.765887 5.189772 7.119254 45 H 4.581221 6.840288 5.920915 7.093375 6.713312 46 H 4.596591 5.578244 4.518473 6.038748 3.823312 47 H 2.676191 8.953782 7.720538 9.141073 8.206121 48 H 2.676153 8.052313 6.726649 8.371792 6.088282 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929040 6.135529 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348150 4.682228 43 H 6.816210 5.593054 6.662763 8.345201 9.357188 44 H 7.267648 8.338407 3.663386 4.659115 7.148413 45 H 8.007980 6.736574 7.464772 9.317934 11.190507 46 H 5.532253 4.920574 4.403368 6.025982 9.500972 47 H 9.741789 8.530476 8.831870 10.759921 13.294366 48 H 7.851325 7.199965 6.471342 8.093527 11.928975 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484702 7.616173 0.000000 44 H 5.801612 4.167719 9.289879 0.000000 45 H 11.662313 9.219383 2.255155 10.080912 0.000000 46 H 8.488826 8.010628 4.795828 7.443623 4.298394 47 H 13.211273 11.115129 4.702439 11.253957 2.452105 48 H 10.531210 10.157180 6.345178 8.983211 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709986182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3145 622. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 -0.000001605 -0.000001014 2 9 -0.000000028 -0.000000390 -0.000000414 3 9 -0.000000436 0.000001967 -0.000000084 4 8 -0.000000053 0.000000816 0.000000321 5 7 0.000000183 -0.000000151 0.000001652 6 7 -0.000000213 -0.000000456 -0.000000590 7 7 0.000000528 0.000000486 0.000001579 8 7 0.000000720 -0.000000154 0.000002577 9 7 -0.000000019 -0.000000599 0.000000117 10 6 -0.000000106 0.000000273 0.000000018 11 6 -0.000000257 0.000000012 -0.000000772 12 6 0.000000304 -0.000000501 0.000000563 13 6 -0.000000200 0.000000737 0.000000008 14 6 -0.000000486 0.000000694 -0.000001325 15 6 0.000000080 -0.000000483 -0.000000902 16 6 -0.000000061 0.000000440 -0.000000311 17 6 -0.000000135 0.000001553 0.000000331 18 6 -0.000000146 -0.000001044 -0.000000879 19 6 -0.000000180 0.000000773 -0.000000189 20 6 -0.000000294 0.000002011 0.000000121 21 6 0.000000486 -0.000000222 0.000001674 22 6 0.000000082 -0.000001769 -0.000000828 23 6 -0.000000340 0.000001558 0.000000009 24 6 0.000000090 -0.000000955 -0.000000519 25 6 0.000000481 0.000000649 0.000002385 26 6 0.000000157 -0.000001595 -0.000000649 27 6 -0.000000087 -0.000000204 -0.000000324 28 6 0.000000112 -0.000001542 -0.000000413 29 6 -0.000000092 -0.000000088 -0.000000186 30 6 -0.000000081 -0.000000811 -0.000000153 31 6 0.000000498 -0.000000465 -0.000000253 32 1 -0.000000209 -0.000000322 -0.000001025 33 1 0.000000305 -0.000000645 0.000000640 34 1 0.000000250 -0.000000808 0.000000350 35 1 -0.000000499 0.000000988 -0.000001081 36 1 -0.000000553 0.000001091 -0.000001327 37 1 -0.000000605 0.000000449 -0.000001909 38 1 0.000000076 0.000000885 0.000000856 39 1 -0.000000267 0.000001865 0.000000363 40 1 -0.000000208 0.000000467 -0.000000419 41 1 -0.000000416 0.000002615 0.000000307 42 1 0.000000620 -0.000000752 0.000001450 43 1 0.000000182 -0.000002335 -0.000000998 44 1 0.000000615 0.000000956 0.000002858 45 1 0.000000164 -0.000002183 -0.000000897 46 1 -0.000000113 0.000000284 -0.000000182 47 1 0.000000234 -0.000001984 -0.000000613 48 1 -0.000000057 0.000000497 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002858 RMS 0.000000900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000046 Search for a local minimum. Step number 65 out of a maximum of 288 All quantities 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 65 DE= -2.23D-11 DEPred=-2.68D-12 R= 8.31D+00 Trust test= 8.31D+00 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 ITU= 1 0 1 0 0 Eigenvalues --- 0.00106 0.00206 0.00297 0.00338 0.00504 Eigenvalues --- 0.00619 0.00937 0.01247 0.01497 0.01545 Eigenvalues --- 0.01768 0.01830 0.01958 0.02035 0.02052 Eigenvalues --- 0.02117 0.02125 0.02158 0.02168 0.02171 Eigenvalues --- 0.02185 0.02189 0.02201 0.02215 0.02230 Eigenvalues --- 0.02238 0.02263 0.02270 0.02284 0.02459 Eigenvalues --- 0.02500 0.02779 0.02921 0.04149 0.04586 Eigenvalues --- 0.04853 0.04937 0.05377 0.05477 0.05568 Eigenvalues --- 0.05610 0.05760 0.06359 0.06769 0.07227 Eigenvalues --- 0.07497 0.08520 0.08626 0.09590 0.12454 Eigenvalues --- 0.15244 0.15328 0.15787 0.15992 0.15995 Eigenvalues --- 0.16002 0.16004 0.16004 0.16005 0.16008 Eigenvalues --- 0.16013 0.16022 0.16071 0.16618 0.17645 Eigenvalues --- 0.18210 0.19894 0.20694 0.22059 0.22340 Eigenvalues --- 0.22961 0.23171 0.23421 0.23513 0.23631 Eigenvalues --- 0.23992 0.24225 0.24616 0.24842 0.24962 Eigenvalues --- 0.25040 0.25070 0.25264 0.25443 0.25809 Eigenvalues --- 0.26177 0.27445 0.28504 0.29550 0.30510 Eigenvalues --- 0.31802 0.32476 0.33743 0.34453 0.34467 Eigenvalues --- 0.34639 0.34695 0.34881 0.34951 0.35377 Eigenvalues --- 0.35416 0.35434 0.35461 0.35500 0.35560 Eigenvalues --- 0.35585 0.35733 0.35817 0.35852 0.35891 Eigenvalues --- 0.36053 0.41291 0.41559 0.42033 0.42237 Eigenvalues --- 0.43150 0.44144 0.45129 0.45195 0.46256 Eigenvalues --- 0.46549 0.47065 0.47202 0.47471 0.47781 Eigenvalues --- 0.47948 0.48136 0.48865 0.49322 0.51879 Eigenvalues --- 0.53548 0.54570 0.55176 0.56994 0.58430 Eigenvalues --- 0.61359 0.63693 1.25609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.59234325D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06089633D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87689 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10868 -0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 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2.10571 A59 2.25449 0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 -0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07414 A74 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 -0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 -0.00000 -0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00001 -0.00001 3.13416 D5 -2.80321 -0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 -0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 -0.00000 0.00000 0.00000 0.00000 -0.98616 D11 1.10083 0.00000 0.00000 0.00000 0.00000 1.10084 D12 -3.12433 -0.00000 0.00000 0.00000 0.00000 -3.12433 D13 2.11781 -0.00000 0.00000 0.00001 0.00001 2.11782 D14 -2.07837 0.00000 0.00000 0.00001 0.00001 -2.07836 D15 -0.02035 -0.00000 0.00000 0.00001 0.00001 -0.02034 D16 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D17 -3.13893 -0.00000 0.00000 0.00000 0.00000 -3.13893 D18 -3.11163 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D19 0.03714 0.00000 0.00000 -0.00000 -0.00000 0.03714 D20 -0.00776 0.00000 0.00000 0.00000 0.00000 -0.00776 D21 -3.11987 0.00000 0.00000 0.00001 0.00001 -3.11986 D22 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D23 -3.13389 -0.00000 0.00000 0.00000 0.00000 -3.13388 D24 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00561 D25 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D26 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D27 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D29 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D30 -0.92512 0.00000 0.00000 0.00000 0.00000 -0.92511 D31 1.24543 -0.00000 0.00000 0.00000 0.00000 1.24543 D32 -2.98993 0.00000 0.00000 0.00000 0.00000 -2.98993 D33 -2.99522 0.00000 0.00000 0.00000 0.00000 -2.99522 D34 -0.82468 -0.00000 0.00000 0.00000 0.00000 -0.82467 D35 1.22314 0.00000 0.00000 0.00000 0.00000 1.22315 D36 1.17134 0.00000 0.00000 0.00000 0.00000 1.17134 D37 -2.94130 -0.00000 0.00000 0.00000 0.00000 -2.94130 D38 -0.89348 0.00000 0.00000 0.00000 0.00000 -0.89347 D39 1.15900 0.00000 0.00000 0.00000 0.00000 1.15900 D40 -0.92547 0.00000 0.00000 0.00000 0.00000 -0.92547 D41 -3.02598 0.00000 0.00000 0.00000 0.00000 -3.02598 D42 -3.07281 0.00000 0.00000 0.00000 0.00000 -3.07281 D43 1.12590 0.00000 0.00000 -0.00000 -0.00000 1.12590 D44 -0.97461 0.00000 0.00000 -0.00000 -0.00000 -0.97461 D45 -0.96650 -0.00000 0.00000 -0.00000 -0.00000 -0.96650 D46 -3.05097 -0.00000 0.00000 -0.00000 -0.00000 -3.05097 D47 1.13171 -0.00000 0.00000 -0.00000 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0.93723 0.00000 0.00000 0.00001 0.00001 0.93724 D67 -0.10993 0.00000 0.00000 0.00002 0.00002 -0.10991 D68 3.00018 0.00000 0.00000 0.00001 0.00001 3.00020 D69 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D70 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D71 3.13491 0.00000 0.00000 -0.00000 -0.00000 3.13491 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D74 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D75 0.00433 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 -3.12887 0.00000 0.00000 0.00000 0.00000 -3.12887 D77 -3.13788 0.00000 0.00000 0.00000 0.00000 -3.13788 D78 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00366 D79 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D80 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D81 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D83 3.13217 -0.00000 0.00000 -0.00000 -0.00000 3.13217 D84 -0.00792 -0.00000 0.00000 0.00000 0.00000 -0.00792 D85 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D86 -3.13714 0.00000 0.00000 0.00001 0.00001 -3.13713 D87 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D88 0.00102 0.00000 0.00000 0.00001 0.00001 0.00103 D89 -3.06418 0.00000 0.00000 0.00009 0.00009 -3.06409 D90 0.07827 0.00000 0.00000 0.00009 0.00009 0.07836 D91 0.08098 0.00000 0.00000 0.00010 0.00010 0.08107 D92 -3.05976 0.00000 0.00000 0.00010 0.00010 -3.05966 D93 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D95 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D96 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D97 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00235 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D101 -3.13727 -0.00000 0.00000 0.00000 0.00000 -3.13726 D102 0.00979 0.00000 0.00000 0.00001 0.00001 0.00980 D103 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00348 D104 -3.13265 0.00000 0.00000 0.00001 0.00001 -3.13264 D105 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D106 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D108 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 -0.00001 -0.00001 3.13436 D112 -0.00453 -0.00000 0.00000 -0.00001 -0.00001 -0.00454 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000403 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.401488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763584 -1.595312 2.560104 2 9 0 -3.572671 -1.272233 1.666726 3 9 0 -6.950209 -1.307329 -1.571060 4 8 0 -0.926172 0.488268 -1.189501 5 7 0 -2.337234 2.045239 0.855940 6 7 0 1.552293 -0.731094 0.280562 7 7 0 -2.056177 2.825209 -0.211384 8 7 0 -3.813765 3.660756 0.926622 9 7 0 8.536321 1.812249 -1.368943 10 6 0 -1.598767 -0.113596 -0.111403 11 6 0 -0.842053 -1.436837 0.230543 12 6 0 -1.565806 0.843149 1.104082 13 6 0 -3.049142 -0.441390 -0.492666 14 6 0 -0.675958 -2.318616 -1.010121 15 6 0 0.497079 -1.198524 0.876677 16 6 0 -3.964461 -0.998937 0.401770 17 6 0 -3.519975 -0.193071 -1.784364 18 6 0 2.634595 -0.650800 1.128939 19 6 0 -5.275871 -1.299023 0.071136 20 6 0 -4.827797 -0.477014 -2.166570 21 6 0 -3.386756 2.555533 1.518519 22 6 0 2.388951 -1.078358 2.411137 23 6 0 -5.685242 -1.026169 -1.225816 24 6 0 3.909272 -0.131162 0.612464 25 6 0 -2.971887 3.777369 -0.126838 26 6 0 5.071627 -0.109770 1.399163 27 6 0 3.974843 0.359518 -0.700531 28 6 0 6.261765 0.388636 0.895814 29 6 0 5.160077 0.859993 -1.215705 30 6 0 6.313189 0.878195 -0.418278 31 6 0 7.538582 1.392846 -0.942195 32 1 0 -1.464046 -1.965959 0.958915 33 1 0 -0.528796 1.131604 1.293839 34 1 0 -1.974399 0.369054 1.996203 35 1 0 -0.042111 -1.822193 -1.746404 36 1 0 -1.646873 -2.529414 -1.465619 37 1 0 -0.212396 -3.269236 -0.733884 38 1 0 -1.187103 1.430064 -1.201701 39 1 0 -2.826931 0.228575 -2.503498 40 1 0 -5.949629 -1.729847 0.802080 41 1 0 -5.179903 -0.279733 -3.172799 42 1 0 -3.793298 2.101947 2.411729 43 1 0 3.058314 -1.114287 3.258711 44 1 0 -3.024257 4.579905 -0.849893 45 1 0 5.054374 -0.489838 2.415157 46 1 0 3.078563 0.343338 -1.310186 47 1 0 7.153869 0.399381 1.512806 48 1 0 5.198755 1.238159 -2.231798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439100 0.000000 3 F 8.755116 4.678916 0.000000 4 O 4.610436 4.273331 6.297522 0.000000 5 N 5.076697 3.631707 6.197546 2.932420 0.000000 6 N 2.562273 5.336622 8.720842 3.129012 4.813263 7 N 5.930700 4.755637 6.548140 2.773971 1.351491 8 N 7.158676 4.994023 6.384165 4.783394 2.189757 9 N 9.352236 12.859122 15.798900 9.556354 11.101288 10 C 3.861753 2.898358 5.673934 1.406030 2.478236 11 C 2.833732 3.089659 6.369625 2.393664 3.840773 12 C 3.673166 2.969667 6.385354 2.407405 1.449723 13 C 5.018747 2.372205 4.138974 2.420093 2.916997 14 C 3.916881 4.080609 6.379936 2.823717 5.028444 15 C 1.749970 4.146381 7.839984 3.023243 4.307639 16 C 5.231489 1.352149 3.591915 3.738331 3.481543 17 C 6.260157 3.616268 3.612973 2.746980 3.657884 18 C 2.537916 6.261433 9.979453 4.399056 5.662352 19 C 6.538942 2.333991 2.345268 4.868624 4.520574 20 C 7.406455 4.111189 2.355565 4.136317 4.658350 21 C 5.961522 3.835144 6.096343 4.202551 1.341979 22 C 1.712090 6.011046 10.155306 5.138964 5.874719 23 C 7.499632 3.590307 1.341039 4.994356 4.997640 24 C 3.978994 7.641530 11.139097 5.197335 6.619278 25 C 7.073832 5.392244 6.615662 4.016515 2.090195 26 C 4.702537 8.726214 12.441098 6.559910 7.735010 27 C 4.976473 8.076601 11.085710 4.927028 6.716143 28 C 6.077492 10.003446 13.546883 7.484978 8.757209 29 C 6.293998 9.440111 12.307827 6.097647 7.868049 30 C 6.766617 10.329657 13.491595 7.290759 8.821306 31 C 8.191201 11.720455 14.751660 8.516541 10.059356 32 H 2.768306 2.329925 6.077216 3.305788 4.106430 33 H 3.272574 3.896493 7.442485 2.595913 2.072904 34 H 3.416617 2.314487 6.347780 3.355846 2.059476 35 H 4.387099 4.941333 6.929477 2.535731 5.195846 36 H 4.784277 3.885973 5.443343 3.114813 5.176262 37 H 3.821638 4.587199 7.067395 3.851739 5.940212 38 H 5.206655 4.606649 6.390863 0.977350 2.436212 39 H 6.469809 4.494366 4.497763 2.325277 3.850440 40 H 6.940892 2.570399 2.609880 5.841366 5.225282 41 H 8.361935 5.195118 2.599136 4.755789 5.451330 42 H 5.870001 3.462485 6.119793 4.877831 2.131624 43 H 2.446471 6.821240 11.114607 6.183114 6.698347 44 H 8.006818 6.393877 7.112855 4.610726 3.131518 45 H 4.433279 8.694723 12.675498 7.051041 7.968290 46 H 4.908832 7.463979 10.167056 4.009173 6.076135 47 H 6.775794 10.857102 14.537817 8.520412 9.655121 48 H 7.117698 9.921616 12.430342 6.258070 8.183926 6 7 8 9 10 6 N 0.000000 7 N 5.090221 0.000000 8 N 6.964217 2.254399 0.000000 9 N 7.613548 10.703599 12.696899 0.000000 10 C 3.234829 2.975869 4.497716 10.392800 0.000000 11 C 2.496691 4.453586 5.941469 10.053299 1.562213 12 C 3.588727 2.428883 3.608840 10.445476 1.547208 13 C 4.674935 3.425751 4.407565 11.835105 1.535057 14 C 3.025093 5.385342 7.024934 10.102420 2.553699 15 C 1.298968 4.888089 6.496035 8.873386 2.558503 16 C 5.524581 4.317592 4.691580 12.934749 2.577534 17 C 5.502844 3.704995 4.720990 12.228989 2.548756 18 C 1.377522 5.990195 7.759626 6.865595 4.443916 19 C 6.854941 5.239803 5.241089 14.231321 3.867771 20 C 6.838023 4.733847 5.264716 13.582216 3.844791 21 C 6.060418 2.199029 1.324460 12.290227 3.602472 22 C 2.315154 6.471059 7.945859 7.773981 4.816209 23 C 7.398524 5.388163 5.486591 14.502757 4.332895 24 C 2.454675 6.708609 8.609451 5.395591 5.555429 25 C 6.400033 1.323738 1.353564 11.740672 4.126174 26 C 3.744733 7.874868 9.663869 4.833288 6.839297 27 C 2.832089 6.533919 8.614419 4.833662 5.624592 28 C 4.879699 8.737902 10.593585 3.511325 7.940698 29 C 4.217403 7.546195 9.641768 3.511310 6.917321 30 C 5.073886 8.595344 10.588041 2.592015 7.979778 31 C 6.468533 9.728573 11.726538 1.163399 9.297888 32 H 3.329167 4.967445 6.097717 10.940801 2.143590 33 H 2.971078 2.732560 4.162029 9.472594 2.161034 34 H 4.073242 3.303456 3.919512 11.130241 2.194551 35 H 2.800216 5.292550 7.171693 9.324223 2.831203 36 H 4.064206 5.514764 6.981150 11.070539 2.769908 37 H 3.253520 6.388645 7.984480 10.137299 3.502509 38 H 3.791042 1.918970 4.050321 9.732370 1.934193 39 H 5.277268 3.548289 4.951710 11.529039 2.710643 40 H 7.586061 6.077385 5.799657 15.069922 4.730404 41 H 7.579702 5.307382 5.847994 13.991608 4.714263 42 H 6.414308 3.228223 2.153102 12.899493 4.011334 43 H 3.359212 7.329338 8.687068 7.745215 5.835020 44 H 7.101370 2.103291 2.150387 11.898584 4.960479 45 H 4.108439 8.273342 9.903892 5.634090 7.126665 46 H 2.452424 5.807977 7.969489 5.652281 4.850080 47 H 5.845858 9.678968 11.457277 3.494545 8.916829 48 H 4.846297 7.696417 9.852417 3.494774 7.247732 11 12 13 14 15 11 C 0.000000 12 C 2.546610 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906205 3.069811 0.000000 15 C 1.505840 2.911294 3.876085 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814346 4.491181 17 C 3.574643 3.638084 1.397079 3.633982 4.922276 18 C 3.675874 4.458236 5.914247 4.279830 2.220948 19 C 4.438823 4.406866 2.451882 4.834034 5.829747 20 C 4.749060 4.804226 2.442711 4.686858 6.175454 21 C 4.906467 2.533748 3.624968 6.123706 5.439585 22 C 3.914446 4.587012 6.197634 4.757827 2.438891 23 C 5.074063 5.088471 2.797945 5.177825 6.532325 24 C 4.942240 5.582781 7.052453 5.333111 3.584987 25 C 5.643745 3.478775 4.235295 6.573622 6.148193 26 C 6.172389 6.711978 8.344812 6.611988 4.731265 27 C 5.224583 5.847163 7.072555 5.375704 4.124308 28 C 7.364724 7.843521 9.450387 7.687249 5.979218 29 C 6.587308 7.114717 8.343122 6.648694 5.509910 30 C 7.548365 8.024797 9.455162 7.708310 6.310055 31 C 8.922861 9.347689 10.754832 9.014334 7.720509 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767852 1.089768 2.829551 4.236449 3.133503 35 H 2.167193 4.189388 3.538463 1.091014 2.749590 36 H 2.172195 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703355 4.012733 1.093103 2.717556 38 H 3.223275 2.409257 2.733543 3.788214 3.750413 39 H 3.766738 3.870759 2.131121 3.653087 4.950882 40 H 5.147800 5.092094 3.427727 5.607346 6.468996 41 H 5.633699 5.710891 3.427738 5.396271 7.033530 42 H 5.098080 2.873367 3.931646 6.400644 5.626441 43 H 4.948404 5.464107 7.199072 5.798113 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983630 45 H 6.359025 6.879139 8.609574 6.921970 4.861903 46 H 4.573193 5.258199 6.231605 4.612208 3.718032 47 H 8.303654 8.740521 10.432174 8.663652 6.875378 48 H 7.050538 7.552709 8.594957 6.975342 6.140504 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648121 6.824630 0.000000 19 C 1.385340 2.783735 8.007160 0.000000 20 C 2.759369 1.391799 8.159526 2.425654 0.000000 21 C 3.770296 4.299025 6.832936 4.530041 4.985260 22 C 6.664061 7.300779 1.373746 8.017094 8.567291 23 C 2.368727 2.386296 8.654794 1.387127 1.386290 24 C 7.924209 7.806557 1.470228 9.274901 9.174913 25 C 4.906906 4.337302 7.253847 5.578287 5.069979 26 C 9.134347 9.162828 2.510948 10.499938 10.528434 27 C 8.129760 7.592914 2.482733 9.429842 8.963009 28 C 10.331754 10.158946 3.780362 11.689539 11.537155 29 C 9.451404 8.762170 3.762700 10.734353 10.121728 30 C 10.479799 9.985235 4.273612 11.801954 11.358463 31 C 11.825686 11.203395 5.702207 13.133286 12.566734 32 H 2.738178 3.859476 4.307831 3.970260 4.827053 33 H 4.139902 4.491910 3.634721 5.471533 5.748347 34 H 2.893780 4.122800 4.799487 4.169901 5.117264 35 H 4.547222 3.840705 4.099331 5.565016 4.988872 36 H 3.346747 3.011413 5.347139 4.128572 3.849929 37 H 4.530117 4.637497 4.293212 5.492593 5.581310 38 H 4.023043 2.901095 4.936320 5.077996 4.221678 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657949 1.083438 3.411888 41 H 3.843448 2.165784 8.927990 3.401658 1.084156 42 H 3.699286 4.790514 7.109218 4.386684 5.355563 43 H 7.582532 8.339972 2.220425 8.924875 9.593255 44 H 5.794318 4.888791 7.956045 6.362378 5.528004 45 H 9.254853 9.552147 2.745104 10.623709 10.892644 46 H 7.371341 6.637264 2.671094 8.625657 7.994804 47 H 11.260860 11.187193 4.655543 12.627804 12.564482 48 H 9.793100 8.846743 4.630079 11.020825 10.172405 21 22 23 24 25 21 C 0.000000 22 C 6.881913 0.000000 23 C 5.063892 8.855662 0.000000 24 C 7.827599 2.538460 9.809944 0.000000 25 C 2.090980 7.665376 5.625302 7.948178 0.000000 26 C 8.869180 3.026385 11.110380 1.403718 9.062928 27 C 7.996237 3.776905 9.773090 1.403218 7.763240 28 C 9.908440 4.409871 12.216135 2.425840 9.888866 29 C 9.132317 4.958864 11.008118 2.426748 8.707787 30 C 10.032626 5.218556 12.175428 2.803577 9.731536 31 C 11.259217 6.623472 13.446248 4.232192 10.808363 32 H 4.945085 4.212169 4.845075 5.688502 6.036412 33 H 3.200937 3.826948 6.131361 4.664258 3.871317 34 H 2.646437 4.615842 5.108660 6.064861 4.137499 35 H 6.403972 4.873244 5.722726 4.902782 6.523931 36 H 6.147273 5.781236 4.315747 6.398500 6.582060 37 H 7.005556 4.632290 5.935098 5.352411 7.591965 38 H 3.674881 5.668593 5.125125 5.630423 3.138571 39 H 4.680252 7.284719 3.372950 7.430684 4.273577 40 H 5.044411 8.517360 2.162736 9.989478 6.329239 41 H 5.767371 9.439581 2.145524 9.846999 5.532927 42 H 1.081130 6.952305 5.157160 8.219108 3.150568 43 H 7.618057 1.080610 9.826928 2.948438 8.470748 44 H 3.136696 8.482516 6.216931 8.509199 1.081487 45 H 9.018366 2.729625 11.352696 2.165551 9.438838 46 H 7.395656 4.042898 8.870566 2.147512 7.056970 47 H 10.758895 5.069039 13.205113 3.408739 10.799545 48 H 9.461044 5.900686 11.162462 3.409931 8.811234 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385880 2.427840 0.000000 30 C 2.412600 2.411754 1.403264 1.402101 0.000000 31 C 3.718289 3.718388 2.452952 2.452758 1.428616 32 H 6.808398 6.143542 8.076896 7.522898 8.394716 33 H 5.737320 4.985618 6.842671 6.223734 7.057501 34 H 7.087469 6.531917 8.309371 7.839523 8.647141 35 H 6.243180 4.689310 7.183866 5.876949 7.031774 36 H 7.694148 6.366709 8.754310 7.608227 8.721887 37 H 6.515598 5.540932 7.612536 6.793096 7.738478 38 H 6.950345 5.295557 7.808315 6.372745 7.561263 39 H 8.816601 7.037894 9.704913 8.114764 9.397443 40 H 11.155682 10.252728 12.394148 11.584658 12.596343 41 H 11.226112 9.504216 12.161912 10.585102 11.875156 42 H 9.192600 8.547879 10.312019 9.739798 10.566343 43 H 2.918973 4.322930 4.254898 5.323119 5.299475 44 H 9.622612 8.174435 10.336559 8.997494 10.053698 45 H 1.084893 3.405041 2.130237 3.875097 3.388876 46 H 3.393845 1.084093 3.873147 2.146756 3.397702 47 H 2.146598 3.873843 1.084732 3.410592 2.159882 48 H 3.875172 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795055 0.000000 33 H 8.375600 3.252962 0.000000 34 H 10.008953 2.605516 1.778923 0.000000 35 H 8.273459 3.059628 4.266715 4.747885 0.000000 36 H 10.001534 2.495852 4.718873 4.526876 1.776025 37 H 9.047434 2.476031 4.855838 4.878031 1.774296 38 H 8.729623 4.034592 2.598108 3.460081 3.490685 39 H 10.546898 4.319924 4.529531 4.581905 3.540348 40 H 13.954409 4.494530 6.149403 4.651211 6.434444 41 H 13.020483 5.807066 6.601176 6.116760 5.550738 42 H 11.839052 4.907540 3.584442 2.546365 6.838155 43 H 6.633711 5.144525 4.666059 5.396520 5.930003 44 H 11.033560 6.968098 4.765889 5.189772 7.119255 45 H 4.581222 6.840276 5.920998 7.093439 6.713265 46 H 4.596592 5.578258 4.518334 6.038649 3.823403 47 H 2.676191 8.953775 7.720586 9.141109 8.206093 48 H 2.676153 8.052325 6.726538 8.371707 6.088352 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994810 4.822066 0.000000 39 H 3.174309 4.711901 2.413976 0.000000 40 H 4.929044 6.135532 6.056552 4.951112 0.000000 41 H 4.523033 6.289798 4.769809 2.498563 4.300578 42 H 6.410186 7.181041 4.505614 5.348163 4.682241 43 H 6.816206 5.593046 6.662775 8.345204 9.357189 44 H 7.267650 8.338407 3.663387 4.659122 7.148411 45 H 8.007935 6.736496 7.464833 9.317953 11.190520 46 H 5.532324 4.920693 4.403254 6.025945 9.500948 47 H 9.741762 8.530430 8.831913 10.759937 13.294375 48 H 7.851386 7.200063 6.471253 8.093498 11.928954 41 42 43 44 45 41 H 0.000000 42 H 6.227522 0.000000 43 H 10.484704 7.616176 0.000000 44 H 5.801619 4.167719 9.289894 0.000000 45 H 11.662325 9.219473 2.255167 10.081028 0.000000 46 H 8.488804 8.010483 4.795821 7.443439 4.298394 47 H 13.211284 11.115182 4.702441 11.254039 2.452107 48 H 10.531192 10.157042 6.345170 8.983032 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743423 0.0623747 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8712473732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1522. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2241 2142. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1522. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2531 2037. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000025 -0.000001526 -0.000001064 2 9 0.000000003 -0.000000389 -0.000000394 3 9 -0.000000290 0.000002006 -0.000000037 4 8 -0.000000175 0.000000921 0.000000228 5 7 0.000000808 -0.000000157 0.000000982 6 7 0.000000072 -0.000000377 -0.000000675 7 7 0.000000150 0.000000379 0.000001976 8 7 0.000000466 0.000000422 0.000002173 9 7 0.000000315 -0.000000482 -0.000000023 10 6 0.000000173 0.000000281 0.000000083 11 6 -0.000000230 0.000000087 -0.000000826 12 6 0.000000061 -0.000000190 0.000000634 13 6 -0.000000032 0.000000781 0.000000101 14 6 -0.000000476 0.000000632 -0.000001347 15 6 -0.000000400 -0.000000721 -0.000000760 16 6 -0.000000240 0.000000287 -0.000000031 17 6 -0.000000484 0.000001598 -0.000000085 18 6 0.000000382 -0.000001030 -0.000000404 19 6 -0.000000294 0.000000797 -0.000000360 20 6 -0.000000358 0.000001947 0.000000276 21 6 0.000000600 -0.000000485 0.000001777 22 6 0.000000056 -0.000001703 -0.000001182 23 6 -0.000000244 0.000001606 -0.000000110 24 6 -0.000000075 -0.000000935 -0.000000572 25 6 0.000000745 0.000000348 0.000002529 26 6 -0.000000069 -0.000001606 -0.000000754 27 6 0.000000026 -0.000000282 -0.000000110 28 6 0.000000157 -0.000001423 -0.000000543 29 6 0.000000006 -0.000000152 -0.000000118 30 6 0.000000229 -0.000000677 -0.000000336 31 6 -0.000000340 -0.000000792 0.000000101 32 1 -0.000000236 -0.000000331 -0.000001016 33 1 0.000000292 -0.000000717 0.000000616 34 1 0.000000261 -0.000000890 0.000000405 35 1 -0.000000470 0.000001014 -0.000001098 36 1 -0.000000607 0.000001093 -0.000001322 37 1 -0.000000602 0.000000444 -0.000001895 38 1 0.000000114 0.000000867 0.000000889 39 1 -0.000000212 0.000001887 0.000000377 40 1 -0.000000178 0.000000466 -0.000000406 41 1 -0.000000373 0.000002610 0.000000382 42 1 0.000000466 -0.000000863 0.000001737 43 1 0.000000133 -0.000002332 -0.000001099 44 1 0.000000585 0.000000948 0.000002900 45 1 0.000000186 -0.000002102 -0.000000867 46 1 -0.000000077 0.000000256 -0.000000231 47 1 0.000000201 -0.000001948 -0.000000586 48 1 -0.000000053 0.000000435 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002900 RMS 0.000000902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000079 Search for a local minimum. Step number 66 out of a maximum of 288 All quantities 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 66 DE= 3.37D-11 DEPred=-2.40D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 0 1 0 1 0 0 Eigenvalues --- 0.00113 0.00222 0.00279 0.00334 0.00504 Eigenvalues --- 0.00626 0.00940 0.01260 0.01496 0.01544 Eigenvalues --- 0.01768 0.01832 0.01959 0.02035 0.02052 Eigenvalues --- 0.02117 0.02125 0.02158 0.02168 0.02172 Eigenvalues --- 0.02185 0.02188 0.02201 0.02215 0.02230 Eigenvalues --- 0.02238 0.02263 0.02270 0.02283 0.02460 Eigenvalues --- 0.02500 0.02789 0.02920 0.04158 0.04571 Eigenvalues --- 0.04839 0.04937 0.05364 0.05460 0.05561 Eigenvalues --- 0.05609 0.05762 0.06377 0.06785 0.07228 Eigenvalues --- 0.07500 0.08521 0.08621 0.09599 0.12419 Eigenvalues --- 0.15142 0.15296 0.15785 0.15992 0.15996 Eigenvalues --- 0.16002 0.16004 0.16004 0.16005 0.16008 Eigenvalues --- 0.16015 0.16021 0.16067 0.16592 0.17647 Eigenvalues --- 0.18192 0.19847 0.20804 0.22056 0.22318 Eigenvalues --- 0.22960 0.23151 0.23416 0.23513 0.23584 Eigenvalues --- 0.23991 0.24213 0.24594 0.24806 0.24963 Eigenvalues --- 0.25046 0.25070 0.25251 0.25403 0.25809 Eigenvalues --- 0.26088 0.27429 0.28491 0.29530 0.30515 Eigenvalues --- 0.31815 0.32477 0.33741 0.34452 0.34468 Eigenvalues --- 0.34637 0.34681 0.34861 0.34948 0.35380 Eigenvalues --- 0.35416 0.35434 0.35461 0.35500 0.35560 Eigenvalues --- 0.35585 0.35734 0.35817 0.35853 0.35895 Eigenvalues --- 0.36043 0.41299 0.41559 0.42047 0.42239 Eigenvalues --- 0.43171 0.44219 0.45132 0.45193 0.46282 Eigenvalues --- 0.46546 0.47073 0.47191 0.47475 0.47795 Eigenvalues --- 0.47949 0.48136 0.48864 0.49339 0.51865 Eigenvalues --- 0.53559 0.54561 0.55175 0.56995 0.58426 Eigenvalues --- 0.61355 0.63705 1.25618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-8.94764116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36547 0.63453 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 -0.00000 0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 -0.00000 0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 -0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 -0.00000 0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 -0.00000 0.00000 2.90084 R19 2.89342 0.00000 -0.00000 0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 -0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 -0.00000 0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 -0.00000 0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 -0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64959 -0.00000 -0.00000 0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 -0.00000 0.00000 -0.00000 2.69969 A1 1.56321 0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 -0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 -0.00000 -0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 -0.00000 0.00000 0.00000 1.90443 A11 1.93151 -0.00000 -0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 -0.00000 0.00000 1.90833 A14 1.92548 -0.00000 -0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 -0.00000 0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 -0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89922 -0.00000 -0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 0.00000 -0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 -0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 -0.00000 0.00000 -0.00000 1.89205 A23 1.87689 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 -0.00000 0.00000 -0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 -0.00000 -0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 -0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 -0.00000 0.00000 0.00000 2.10610 A29 2.02909 -0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 -0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 -0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 -0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98160 -0.00000 -0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 -0.00000 -0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 -0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 -0.00000 -0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 -0.00000 -0.00000 0.00000 -0.00000 2.07766 A47 2.20547 0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 -0.00000 -0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 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2.11072 A73 2.07414 0.00000 -0.00000 0.00000 -0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 0.00000 2.09136 A76 2.09851 0.00000 -0.00000 0.00000 -0.00000 2.09851 A77 2.09331 0.00000 0.00000 -0.00000 0.00000 2.09331 A78 2.09050 -0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09964 0.00000 -0.00000 0.00000 -0.00000 2.09964 A80 2.09305 0.00000 0.00000 -0.00000 0.00000 2.09305 A81 2.09201 -0.00000 -0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 -0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D3 -0.00413 -0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13416 -0.00000 0.00001 0.00000 0.00001 3.13416 D5 -2.80321 0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 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-3.13999 -0.00000 -0.00000 0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.452942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595302 2.560100 2 9 0 -3.572668 -1.272253 1.666716 3 9 0 -6.950207 -1.307324 -1.571070 4 8 0 -0.926174 0.488285 -1.189493 5 7 0 -2.337243 2.045233 0.855960 6 7 0 1.552297 -0.731094 0.280557 7 7 0 -2.056183 2.825216 -0.211354 8 7 0 -3.813785 3.660741 0.926648 9 7 0 8.536334 1.812216 -1.368957 10 6 0 -1.598768 -0.113591 -0.111401 11 6 0 -0.842050 -1.436832 0.230535 12 6 0 -1.565811 0.843145 1.104093 13 6 0 -3.049142 -0.441385 -0.492667 14 6 0 -0.675953 -2.318600 -1.010136 15 6 0 0.497081 -1.198520 0.876670 16 6 0 -3.964459 -0.998945 0.401762 17 6 0 -3.519976 -0.193053 -1.784363 18 6 0 2.634597 -0.650795 1.128936 19 6 0 -5.275868 -1.299030 0.071126 20 6 0 -4.827797 -0.476996 -2.166571 21 6 0 -3.386774 2.555515 1.518536 22 6 0 2.388949 -1.078349 2.411135 23 6 0 -5.685240 -1.026163 -1.225824 24 6 0 3.909276 -0.131162 0.612461 25 6 0 -2.971899 3.777370 -0.126805 26 6 0 5.071613 -0.109704 1.399185 27 6 0 3.974866 0.359445 -0.700560 28 6 0 6.261754 0.388694 0.895833 29 6 0 5.160104 0.859912 -1.215737 30 6 0 6.313198 0.878178 -0.418286 31 6 0 7.538593 1.392820 -0.942206 32 1 0 -1.464041 -1.965962 0.958903 33 1 0 -0.528803 1.131601 1.293854 34 1 0 -1.974404 0.369040 1.996209 35 1 0 -0.042107 -1.822170 -1.746416 36 1 0 -1.646869 -2.529398 -1.465636 37 1 0 -0.212389 -3.269222 -0.733907 38 1 0 -1.187106 1.430081 -1.201683 39 1 0 -2.826933 0.228604 -2.503492 40 1 0 -5.949625 -1.729864 0.802065 41 1 0 -5.179904 -0.279705 -3.172798 42 1 0 -3.793320 2.101917 2.411739 43 1 0 3.058311 -1.114281 3.258709 44 1 0 -3.024269 4.579914 -0.849852 45 1 0 5.054344 -0.489708 2.415201 46 1 0 3.078600 0.343215 -1.310233 47 1 0 7.153844 0.399492 1.512844 48 1 0 5.198796 1.238019 -2.231851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610429 4.273331 6.297522 0.000000 5 N 5.076683 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336624 8.720844 3.129017 4.813273 7 N 5.930683 4.755641 6.548143 2.773972 1.351491 8 N 7.158662 4.994023 6.384152 4.783390 2.189757 9 N 9.352237 12.859129 15.798903 9.556362 11.101317 10 C 3.861746 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673152 2.969667 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916888 4.080605 6.379936 2.823719 5.028444 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231485 1.352149 3.591915 3.738331 3.481543 17 C 6.260154 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261434 9.979455 4.399057 5.662356 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961509 3.835143 6.096330 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138959 5.874711 23 C 7.499629 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641533 11.139099 5.197338 6.619289 25 C 7.073817 5.392248 6.615659 4.016513 2.090195 26 C 4.702538 8.726207 12.441096 6.559900 7.734986 27 C 4.976473 8.076615 11.085717 4.927053 6.716202 28 C 6.077492 10.003442 13.546881 7.484972 8.757195 29 C 6.293999 9.440125 12.307834 6.097669 7.868108 30 C 6.766618 10.329662 13.491598 7.290766 8.821329 31 C 8.191202 11.720461 14.751663 8.516549 10.059383 32 H 2.768308 2.329922 6.077218 3.305788 4.106430 33 H 3.272558 3.896493 7.442484 2.595914 2.072904 34 H 3.416604 2.314488 6.347778 3.355846 2.059476 35 H 4.387104 4.941330 6.929477 2.535733 5.195847 36 H 4.784282 3.885968 5.443342 3.114814 5.176261 37 H 3.821650 4.587194 7.067395 3.851741 5.940212 38 H 5.206643 4.606651 6.390866 0.977350 2.436211 39 H 6.469806 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225282 41 H 8.361934 5.195118 2.599135 4.755789 5.451325 42 H 5.869991 3.462480 6.119773 4.877828 2.131624 43 H 2.446471 6.821238 11.114606 6.183109 6.698339 44 H 8.006801 6.393881 7.112855 4.610724 3.131517 45 H 4.433280 8.694708 12.675492 7.051020 7.968232 46 H 4.908832 7.464002 10.167068 4.009219 6.076233 47 H 6.775794 10.857093 14.537812 8.520398 9.655086 48 H 7.117698 9.921637 12.430353 6.258105 8.184013 6 7 8 9 10 6 N 0.000000 7 N 5.090230 0.000000 8 N 6.964228 2.254399 0.000000 9 N 7.613547 10.703627 12.696941 0.000000 10 C 3.234834 2.975870 4.497713 10.392809 0.000000 11 C 2.496691 4.453586 5.941467 10.053297 1.562213 12 C 3.588737 2.428883 3.608840 10.445498 1.547208 13 C 4.674938 3.425753 4.407558 11.835112 1.535057 14 C 3.025089 5.385344 7.024930 10.102408 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524584 4.317596 4.691575 12.934756 2.577534 17 C 5.502847 3.704996 4.720978 12.228994 2.548756 18 C 1.377523 5.990195 7.759632 6.865595 4.443917 19 C 6.854944 5.239807 5.241081 14.231326 3.867771 20 C 6.838026 4.733848 5.264702 13.582220 3.844791 21 C 6.060429 2.199029 1.324460 12.290265 3.602469 22 C 2.315154 6.471048 7.945854 7.773982 4.816205 23 C 7.398526 5.388165 5.486579 14.502761 4.332895 24 C 2.454675 6.708617 8.609466 5.395591 5.555432 25 C 6.400042 1.323738 1.353564 11.740708 4.126173 26 C 3.744735 7.874838 9.663842 4.833288 6.839289 27 C 2.832085 6.533981 8.614491 4.833662 5.624613 28 C 4.879700 8.737881 10.593570 3.511325 7.940693 29 C 4.217400 7.546257 9.641843 3.511310 6.917341 30 C 5.073885 8.595365 10.588073 2.592015 7.979786 31 C 6.468532 9.728598 11.726575 1.163399 9.297896 32 H 3.329166 4.967445 6.097714 10.940799 2.143590 33 H 2.971090 2.732558 4.162030 9.472619 2.161034 34 H 4.073251 3.303456 3.919512 11.130262 2.194551 35 H 2.800213 5.292553 7.171690 9.324210 2.831203 36 H 4.064203 5.514766 6.981143 11.070527 2.769908 37 H 3.253513 6.388647 7.984477 10.137281 3.502509 38 H 3.791047 1.918970 4.050318 9.732384 1.934193 39 H 5.277272 3.548287 4.951697 11.529044 2.710643 40 H 7.586063 6.077390 5.799651 15.069927 4.730404 41 H 7.579705 5.307382 5.847977 13.991611 4.714263 42 H 6.414320 3.228223 2.153102 12.899533 4.011330 43 H 3.359212 7.329326 8.687062 7.745219 5.835016 44 H 7.101378 2.103291 2.150387 11.898620 4.960478 45 H 4.108444 8.273277 9.903824 5.634089 7.126646 46 H 2.452418 5.808085 7.969603 5.652281 4.850117 47 H 5.845860 9.678925 11.457236 3.494545 8.916817 48 H 4.846293 7.696514 9.852529 3.494774 7.247761 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587006 6.197631 4.757830 2.438891 23 C 5.074063 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582791 7.052455 5.333107 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172392 6.711960 8.344806 6.612002 4.731267 27 C 5.224579 5.847208 7.072570 5.375676 4.124306 28 C 7.364726 7.843511 9.450383 7.687258 5.979219 29 C 6.587304 7.114761 8.343136 6.648667 5.509908 30 C 7.548364 8.024814 9.455167 7.708301 6.310055 31 C 8.922860 9.347709 10.754838 9.014324 7.720508 32 H 1.094245 2.814696 2.635134 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767852 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703355 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766741 3.870757 2.131121 3.653091 4.950883 40 H 5.147799 5.092094 3.427727 5.607343 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931636 6.400639 5.626443 43 H 4.948404 5.464100 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359031 6.879096 8.609560 6.922001 4.861907 46 H 4.573185 5.258275 6.231632 4.612157 3.718028 47 H 8.303657 8.740497 10.432165 8.663670 6.875380 48 H 7.050532 7.552772 8.594979 6.975300 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299013 6.832943 4.530032 4.985246 22 C 6.664059 7.300777 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806560 1.470228 9.274903 9.174915 25 C 4.906907 4.337297 7.253849 5.578287 5.069973 26 C 9.134342 9.162823 2.510949 10.499934 10.528430 27 C 8.129774 7.592927 2.482733 9.429853 8.963019 28 C 10.331750 10.158942 3.780362 11.689537 11.537152 29 C 9.451418 8.762183 3.762700 10.734363 10.121738 30 C 10.479804 9.985239 4.273612 11.801958 11.358466 31 C 11.825692 11.203400 5.702207 13.133290 12.566737 32 H 2.738177 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748346 34 H 2.893780 4.122798 4.799491 4.169900 5.117262 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699275 4.790499 7.109228 4.386669 5.355544 43 H 7.582529 8.339970 2.220425 8.924874 9.593253 44 H 5.794321 4.888788 7.956046 6.362380 5.528001 45 H 9.254840 9.552136 2.745106 10.623699 10.892636 46 H 7.371363 6.637287 2.671093 8.625674 7.994822 47 H 11.260851 11.187185 4.655543 12.627797 12.564475 48 H 9.793119 8.846762 4.630079 11.020841 10.172420 21 22 23 24 25 21 C 0.000000 22 C 6.881909 0.000000 23 C 5.063879 8.855661 0.000000 24 C 7.827614 2.538461 9.809947 0.000000 25 C 2.090980 7.665367 5.625299 7.948189 0.000000 26 C 8.869157 3.026384 11.110376 1.403718 9.062896 27 C 7.996302 3.776907 9.773099 1.403218 7.763309 28 C 9.908428 4.409871 12.216133 2.425840 9.888845 29 C 9.132384 4.958866 11.008127 2.426748 8.707859 30 C 10.032656 5.218557 12.175432 2.803577 9.731562 31 C 11.259252 6.623473 13.446252 4.232193 10.808395 32 H 4.945082 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826940 6.131359 4.664269 3.871316 34 H 2.646437 4.615837 5.108658 6.064870 4.137499 35 H 6.403970 4.873247 5.722726 4.902778 6.523931 36 H 6.147267 5.781239 4.315747 6.398497 6.582058 37 H 7.005553 4.632297 5.935098 5.352406 7.591965 38 H 3.674878 5.668584 5.125128 5.630426 3.138569 39 H 4.680240 7.284717 3.372950 7.430686 4.273570 40 H 5.044404 8.517359 2.162736 9.989481 6.329240 41 H 5.767356 9.439580 2.145524 9.847001 5.532920 42 H 1.081130 6.952305 5.157142 8.219125 3.150568 43 H 7.618052 1.080610 9.826927 2.948439 8.470738 44 H 3.136696 8.482505 6.216930 8.509209 1.081487 45 H 9.018307 2.729623 11.352688 2.165551 9.438768 46 H 7.395759 4.042900 8.870581 2.147512 7.057086 47 H 10.758861 5.069039 13.205107 3.408739 10.799499 48 H 9.461142 5.900688 11.162476 3.409931 8.811345 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385880 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428616 32 H 6.808401 6.143537 8.076898 7.522893 8.394714 33 H 5.737298 4.985674 6.842659 6.223786 7.057522 34 H 7.087454 6.531958 8.309363 7.839564 8.647159 35 H 6.243195 4.689279 7.183875 5.876919 7.031764 36 H 7.694161 6.366683 8.754319 7.608202 8.721878 37 H 6.515621 5.540888 7.612550 6.793054 7.738464 38 H 6.950325 5.295596 7.808301 6.372782 7.561273 39 H 8.816596 7.037909 9.704909 8.114778 9.397447 40 H 11.155679 10.252737 12.394146 11.584668 12.596347 41 H 11.226109 9.504225 12.161909 10.585110 11.875159 42 H 9.192582 8.547943 10.312013 9.739864 10.566375 43 H 2.918971 4.322933 4.254899 5.323123 5.299479 44 H 9.622577 8.174505 10.336535 8.997568 10.053724 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375624 3.252961 0.000000 34 H 10.008972 2.605515 1.778923 0.000000 35 H 8.273448 3.059628 4.266718 4.747886 0.000000 36 H 10.001524 2.495852 4.718873 4.526875 1.776025 37 H 9.047417 2.476030 4.855839 4.878031 1.774296 38 H 8.729635 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319927 4.529530 4.581903 3.540352 40 H 13.954414 4.494530 6.149403 4.651211 6.434442 41 H 13.020485 5.807069 6.601174 6.116758 5.550740 42 H 11.839088 4.907536 3.584446 2.546366 6.838151 43 H 6.633715 5.144525 4.666051 5.396515 5.930007 44 H 11.033592 6.968098 4.765887 5.189772 7.119255 45 H 4.581221 6.840284 5.920945 7.093399 6.713295 46 H 4.596592 5.578249 4.518426 6.038715 3.823344 47 H 2.676191 8.953779 7.720557 9.141087 8.206111 48 H 2.676153 8.052317 6.726612 8.371764 6.088307 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174314 4.711905 2.413978 0.000000 40 H 4.929040 6.135528 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410177 7.181036 4.505611 5.348149 4.682227 43 H 6.816210 5.593053 6.662765 8.345202 9.357187 44 H 7.267649 8.338407 3.663386 4.659116 7.148415 45 H 8.007964 6.736547 7.464793 9.317942 11.190511 46 H 5.532278 4.920616 4.403328 6.025970 9.500963 47 H 9.741780 8.530459 8.831885 10.759928 13.294369 48 H 7.851347 7.199999 6.471312 8.093518 11.928968 41 42 43 44 45 41 H 0.000000 42 H 6.227502 0.000000 43 H 10.484702 7.616176 0.000000 44 H 5.801614 4.167719 9.289882 0.000000 45 H 11.662318 9.219419 2.255160 10.080954 0.000000 46 H 8.488820 8.010579 4.795825 7.443559 4.298394 47 H 13.211278 11.115154 4.702440 11.253987 2.452106 48 H 10.531205 10.157136 6.345175 8.983150 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711128761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3518 2981. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2346 2216. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001576 -0.000001053 2 9 -0.000000046 -0.000000400 -0.000000405 3 9 -0.000000397 0.000001973 -0.000000067 4 8 -0.000000069 0.000000834 0.000000323 5 7 0.000000420 -0.000000119 0.000001292 6 7 -0.000000084 -0.000000384 -0.000000649 7 7 0.000000355 0.000000420 0.000001814 8 7 0.000000640 0.000000120 0.000002393 9 7 0.000000157 -0.000000521 0.000000041 10 6 -0.000000069 0.000000319 0.000000031 11 6 -0.000000218 -0.000000002 -0.000000780 12 6 0.000000214 -0.000000344 0.000000579 13 6 -0.000000148 0.000000757 -0.000000009 14 6 -0.000000491 0.000000674 -0.000001305 15 6 -0.000000115 -0.000000590 -0.000000808 16 6 -0.000000116 0.000000392 -0.000000213 17 6 -0.000000230 0.000001563 0.000000216 18 6 -0.000000021 -0.000001077 -0.000000680 19 6 -0.000000215 0.000000777 -0.000000232 20 6 -0.000000318 0.000001986 0.000000182 21 6 0.000000590 -0.000000388 0.000001778 22 6 0.000000073 -0.000001743 -0.000000950 23 6 -0.000000301 0.000001588 -0.000000053 24 6 0.000000008 -0.000000957 -0.000000570 25 6 0.000000573 0.000000515 0.000002406 26 6 0.000000175 -0.000001580 -0.000000669 27 6 -0.000000011 -0.000000189 -0.000000316 28 6 0.000000160 -0.000001459 -0.000000595 29 6 0.000000043 -0.000000096 -0.000000082 30 6 0.000000113 -0.000000730 -0.000000240 31 6 -0.000000068 -0.000000707 -0.000000005 32 1 -0.000000219 -0.000000319 -0.000001036 33 1 0.000000297 -0.000000655 0.000000639 34 1 0.000000256 -0.000000839 0.000000361 35 1 -0.000000477 0.000001012 -0.000001112 36 1 -0.000000568 0.000001093 -0.000001333 37 1 -0.000000602 0.000000452 -0.000001906 38 1 0.000000078 0.000000852 0.000000890 39 1 -0.000000254 0.000001862 0.000000371 40 1 -0.000000204 0.000000466 -0.000000412 41 1 -0.000000401 0.000002612 0.000000332 42 1 0.000000554 -0.000000792 0.000001565 43 1 0.000000154 -0.000002334 -0.000001033 44 1 0.000000599 0.000000951 0.000002879 45 1 0.000000160 -0.000002169 -0.000000875 46 1 -0.000000110 0.000000270 -0.000000194 47 1 0.000000182 -0.000001980 -0.000000610 48 1 -0.000000073 0.000000463 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002879 RMS 0.000000896 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 0.000000018 Search for a local minimum. Step number 67 out of a maximum of 288 All quantities 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 67 DE= -2.32D-11 DEPred=-4.45D-11 R= 5.21D-01 Trust test= 5.21D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 0 1 0 1 0 0 Eigenvalues --- 0.00106 0.00208 0.00288 0.00338 0.00505 Eigenvalues --- 0.00621 0.00936 0.01247 0.01497 0.01544 Eigenvalues --- 0.01768 0.01833 0.01959 0.02035 0.02053 Eigenvalues --- 0.02117 0.02125 0.02159 0.02168 0.02171 Eigenvalues --- 0.02185 0.02189 0.02201 0.02215 0.02230 Eigenvalues --- 0.02238 0.02263 0.02270 0.02284 0.02460 Eigenvalues --- 0.02500 0.02784 0.02920 0.04151 0.04592 Eigenvalues --- 0.04850 0.04937 0.05378 0.05478 0.05569 Eigenvalues --- 0.05616 0.05762 0.06373 0.06767 0.07232 Eigenvalues --- 0.07507 0.08524 0.08631 0.09596 0.12469 Eigenvalues --- 0.15267 0.15327 0.15789 0.15992 0.15995 Eigenvalues --- 0.16002 0.16004 0.16004 0.16005 0.16009 Eigenvalues --- 0.16014 0.16022 0.16073 0.16619 0.17650 Eigenvalues --- 0.18242 0.19889 0.20679 0.22058 0.22340 Eigenvalues --- 0.22961 0.23171 0.23429 0.23512 0.23632 Eigenvalues --- 0.23993 0.24223 0.24616 0.24836 0.24966 Eigenvalues --- 0.25044 0.25071 0.25258 0.25448 0.25809 Eigenvalues --- 0.26203 0.27450 0.28525 0.29563 0.30530 Eigenvalues --- 0.31793 0.32486 0.33743 0.34454 0.34468 Eigenvalues --- 0.34637 0.34695 0.34883 0.34957 0.35379 Eigenvalues --- 0.35416 0.35434 0.35461 0.35500 0.35561 Eigenvalues --- 0.35585 0.35732 0.35817 0.35859 0.35903 Eigenvalues --- 0.36061 0.41294 0.41571 0.42045 0.42238 Eigenvalues --- 0.43160 0.44175 0.45128 0.45199 0.46282 Eigenvalues --- 0.46548 0.47069 0.47202 0.47473 0.47783 Eigenvalues --- 0.47950 0.48137 0.48872 0.49334 0.51867 Eigenvalues --- 0.53549 0.54571 0.55178 0.56992 0.58427 Eigenvalues --- 0.61357 0.63697 1.25614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-3.97968907D-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: 0.85811 0.14189 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000888 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 -0.00000 0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 -0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 -0.00000 0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 -0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 0.00000 -0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 -0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 -0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 -0.00000 0.00000 0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 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-0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 -0.00000 0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 -0.00000 0.00000 0.00122 D122 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D124 -0.00087 0.00000 -0.00000 0.00000 0.00000 -0.00087 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=-1.654643D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595312 2.560098 2 9 0 -3.572668 -1.272247 1.666720 3 9 0 -6.950210 -1.307321 -1.571062 4 8 0 -0.926174 0.488279 -1.189497 5 7 0 -2.337237 2.045234 0.855954 6 7 0 1.552295 -0.731095 0.280557 7 7 0 -2.056179 2.825212 -0.211364 8 7 0 -3.813774 3.660747 0.926642 9 7 0 8.536328 1.812232 -1.368949 10 6 0 -1.598767 -0.113593 -0.111403 11 6 0 -0.842051 -1.436835 0.230534 12 6 0 -1.565807 0.843144 1.104089 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675955 -2.318605 -1.010136 15 6 0 0.497080 -1.198524 0.876669 16 6 0 -3.964459 -0.998942 0.401766 17 6 0 -3.519977 -0.193058 -1.784363 18 6 0 2.634596 -0.650799 1.128936 19 6 0 -5.275870 -1.299026 0.071131 20 6 0 -4.827800 -0.476999 -2.166568 21 6 0 -3.386763 2.555521 1.518533 22 6 0 2.388950 -1.078357 2.411133 23 6 0 -5.685243 -1.026162 -1.225819 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971892 3.777369 -0.126814 26 6 0 5.071614 -0.109713 1.399183 27 6 0 3.974861 0.359457 -0.700554 28 6 0 6.261753 0.388688 0.895832 29 6 0 5.160097 0.859928 -1.215730 30 6 0 6.313193 0.878186 -0.418282 31 6 0 7.538588 1.392832 -0.942199 32 1 0 -1.464043 -1.965963 0.958903 33 1 0 -0.528798 1.131599 1.293847 34 1 0 -1.974400 0.369043 1.996206 35 1 0 -0.042108 -1.822177 -1.746416 36 1 0 -1.646871 -2.529402 -1.465636 37 1 0 -0.212393 -3.269227 -0.733905 38 1 0 -1.187105 1.430075 -1.201689 39 1 0 -2.826935 0.228596 -2.503493 40 1 0 -5.949627 -1.729857 0.802073 41 1 0 -5.179907 -0.279710 -3.172795 42 1 0 -3.793307 2.101928 2.411739 43 1 0 3.058312 -1.114291 3.258708 44 1 0 -3.024262 4.579911 -0.849864 45 1 0 5.054347 -0.489728 2.415196 46 1 0 3.078593 0.343234 -1.310225 47 1 0 7.153845 0.399480 1.512841 48 1 0 5.198788 1.238046 -2.231840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439095 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610433 4.273331 6.297522 0.000000 5 N 5.076688 3.631709 6.197544 2.932419 0.000000 6 N 2.562273 5.336622 8.720844 3.129016 4.813268 7 N 5.930690 4.755640 6.548141 2.773971 1.351491 8 N 7.158667 4.994024 6.384157 4.783391 2.189757 9 N 9.352237 12.859124 15.798903 9.556359 11.101302 10 C 3.861749 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369625 2.393664 3.840773 12 C 3.673157 2.969667 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916996 14 C 3.916885 4.080608 6.379938 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023244 4.307639 16 C 5.231485 1.352149 3.591915 3.738331 3.481543 17 C 6.260155 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261432 9.979454 4.399058 5.662353 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136316 4.658347 21 C 5.961513 3.835144 6.096335 4.202549 1.341979 22 C 1.712090 6.011042 10.155304 5.138962 5.874713 23 C 7.499629 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641530 11.139099 5.197338 6.619282 25 C 7.073823 5.392247 6.615659 4.016513 2.090195 26 C 4.702538 8.726206 12.441096 6.559902 7.734983 27 C 4.976473 8.076611 11.085717 4.927048 6.716185 28 C 6.077492 10.003440 13.546881 7.484972 8.757189 29 C 6.293999 9.440120 12.307834 6.097664 7.868091 30 C 6.766618 10.329658 13.491598 7.290764 8.821317 31 C 8.191202 11.720457 14.751663 8.516546 10.059369 32 H 2.768307 2.329924 6.077216 3.305788 4.106430 33 H 3.272565 3.896493 7.442484 2.595914 2.072904 34 H 3.416608 2.314488 6.347778 3.355846 2.059477 35 H 4.387102 4.941333 6.929480 2.535732 5.195846 36 H 4.784280 3.885972 5.443345 3.114812 5.176261 37 H 3.821646 4.587197 7.067396 3.851740 5.940212 38 H 5.206648 4.606650 6.390865 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850437 40 H 6.940888 2.570399 2.609880 5.841366 5.225282 41 H 8.361934 5.195118 2.599135 4.755788 5.451326 42 H 5.869994 3.462483 6.119781 4.877829 2.131624 43 H 2.446471 6.821236 11.114605 6.183113 6.698341 44 H 8.006808 6.393879 7.112854 4.610724 3.131517 45 H 4.433280 8.694708 12.675492 7.051024 7.968236 46 H 4.908832 7.463997 10.167067 4.009211 6.076212 47 H 6.775794 10.857091 14.537812 8.520400 9.655084 48 H 7.117698 9.921631 12.430353 6.258097 8.183990 6 7 8 9 10 6 N 0.000000 7 N 5.090225 0.000000 8 N 6.964223 2.254399 0.000000 9 N 7.613547 10.703614 12.696920 0.000000 10 C 3.234832 2.975869 4.497714 10.392805 0.000000 11 C 2.496691 4.453586 5.941468 10.053297 1.562213 12 C 3.588732 2.428883 3.608840 10.445486 1.547208 13 C 4.674937 3.425752 4.407561 11.835109 1.535057 14 C 3.025091 5.385342 7.024932 10.102412 2.553699 15 C 1.298968 4.888088 6.496035 8.873385 2.558503 16 C 5.524583 4.317594 4.691577 12.934752 2.577534 17 C 5.502847 3.704994 4.720982 12.228993 2.548756 18 C 1.377523 5.990194 7.759627 6.865595 4.443916 19 C 6.854943 5.239805 5.241085 14.231324 3.867771 20 C 6.838026 4.733847 5.264707 13.582220 3.844791 21 C 6.060423 2.199029 1.324460 12.290246 3.602470 22 C 2.315154 6.471052 7.945854 7.773982 4.816207 23 C 7.398526 5.388163 5.486583 14.502760 4.332896 24 C 2.454675 6.708612 8.609457 5.395591 5.555430 25 C 6.400037 1.323738 1.353564 11.740690 4.126173 26 C 3.744735 7.874838 9.663838 4.833288 6.839288 27 C 2.832086 6.533965 8.614471 4.833662 5.624608 28 C 4.879700 8.737879 10.593562 3.511325 7.940692 29 C 4.217400 7.546240 9.641821 3.511309 6.917336 30 C 5.073885 8.595355 10.588056 2.592014 7.979782 31 C 6.468531 9.728586 11.726556 1.163399 9.297892 32 H 3.329167 4.967445 6.097716 10.940799 2.143590 33 H 2.971083 2.732559 4.162030 9.472605 2.161034 34 H 4.073246 3.303456 3.919512 11.130250 2.194551 35 H 2.800215 5.292550 7.171691 9.324215 2.831203 36 H 4.064205 5.514764 6.981146 11.070532 2.769908 37 H 3.253517 6.388645 7.984479 10.137288 3.502509 38 H 3.791045 1.918969 4.050319 9.732377 1.934193 39 H 5.277272 3.548287 4.951701 11.529043 2.710643 40 H 7.586062 6.077387 5.799654 15.069924 4.730404 41 H 7.579706 5.307381 5.847983 13.991612 4.714263 42 H 6.414313 3.228223 2.153102 12.899513 4.011332 43 H 3.359212 7.329331 8.687063 7.745218 5.835017 44 H 7.101374 2.103291 2.150387 11.898603 4.960478 45 H 4.108443 8.273284 9.903827 5.634089 7.126648 46 H 2.452418 5.808063 7.969578 5.652281 4.850110 47 H 5.845860 9.678925 11.457231 3.494545 8.916817 48 H 4.846294 7.696490 9.852500 3.494774 7.247754 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069812 0.000000 15 C 1.505841 2.911294 3.876085 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814346 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458236 5.914248 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834035 5.829747 20 C 4.749061 4.804224 2.442711 4.686861 6.175455 21 C 4.906466 2.533748 3.624964 6.123704 5.439585 22 C 3.914446 4.587007 6.197631 4.757829 2.438891 23 C 5.074063 5.088470 2.797945 5.177826 6.532326 24 C 4.942240 5.582785 7.052454 5.333109 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172392 6.711957 8.344806 6.612002 4.731267 27 C 5.224580 5.847195 7.072567 5.375682 4.124306 28 C 7.364726 7.843507 9.450383 7.687259 5.979219 29 C 6.587305 7.114747 8.343133 6.648673 5.509908 30 C 7.548364 8.024805 9.455165 7.708305 6.310055 31 C 8.922860 9.347698 10.754835 9.014328 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466706 4.151374 2.579911 34 H 2.767852 1.089768 2.829551 4.236449 3.133503 35 H 2.167194 4.189388 3.538464 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703355 4.012734 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788215 3.750412 39 H 3.766740 3.870757 2.131121 3.653089 4.950884 40 H 5.147800 5.092094 3.427727 5.607346 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098079 2.873367 3.931641 6.400642 5.626441 43 H 4.948404 5.464102 7.199070 5.798116 3.498729 44 H 6.490804 4.461888 5.034047 7.289016 6.983630 45 H 6.359031 6.879098 8.609562 6.921998 4.861907 46 H 4.573186 5.258257 6.231627 4.612166 3.718028 47 H 8.303656 8.740494 10.432165 8.663669 6.875379 48 H 7.050532 7.552755 8.594974 6.975309 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648121 6.824632 0.000000 19 C 1.385340 2.783735 8.007160 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770293 4.299017 6.832938 4.530036 4.985252 22 C 6.664058 7.300778 1.373746 8.017092 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924210 7.806560 1.470228 9.274902 9.174915 25 C 4.906907 4.337298 7.253847 5.578287 5.069974 26 C 9.134341 9.162824 2.510949 10.499933 10.528431 27 C 8.129771 7.592926 2.482733 9.429851 8.963018 28 C 10.331749 10.158943 3.780362 11.689536 11.537153 29 C 9.451414 8.762181 3.762700 10.734361 10.121737 30 C 10.479801 9.985239 4.273612 11.801956 11.358467 31 C 11.825689 11.203399 5.702207 13.133288 12.566737 32 H 2.738177 3.859477 4.307831 3.970260 4.827053 33 H 4.139902 4.491909 3.634721 5.471532 5.748346 34 H 2.893780 4.122799 4.799487 4.169901 5.117262 35 H 4.547223 3.840709 4.099332 5.565018 4.988875 36 H 3.346747 3.011415 5.347140 4.128573 3.849932 37 H 4.530116 4.637499 4.293214 5.492593 5.581312 38 H 4.023045 2.901097 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657949 1.083438 3.411888 41 H 3.843448 2.165784 8.927993 3.401657 1.084156 42 H 3.699281 4.790505 7.109221 4.386676 5.355552 43 H 7.582528 8.339971 2.220425 8.924872 9.593253 44 H 5.794320 4.888788 7.956044 6.362379 5.528001 45 H 9.254841 9.552138 2.745106 10.623699 10.892638 46 H 7.371359 6.637285 2.671093 8.625672 7.994820 47 H 11.260851 11.187186 4.655543 12.627797 12.564477 48 H 9.793114 8.846760 4.630079 11.020838 10.172418 21 22 23 24 25 21 C 0.000000 22 C 6.881909 0.000000 23 C 5.063884 8.855660 0.000000 24 C 7.827604 2.538461 9.809946 0.000000 25 C 2.090980 7.665369 5.625300 7.948182 0.000000 26 C 8.869152 3.026384 11.110377 1.403718 9.062895 27 C 7.996284 3.776907 9.773098 1.403218 7.763291 28 C 9.908420 4.409871 12.216133 2.425840 9.888841 29 C 9.132363 4.958865 11.008126 2.426748 8.707839 30 C 10.032640 5.218557 12.175431 2.803577 9.731549 31 C 11.259234 6.623473 13.446251 4.232192 10.808379 32 H 4.945084 4.212169 4.845076 5.688502 6.036411 33 H 3.200938 3.826942 6.131360 4.664261 3.871316 34 H 2.646437 4.615837 5.108659 6.064863 4.137499 35 H 6.403971 4.873246 5.722729 4.902781 6.523930 36 H 6.147270 5.781238 4.315749 6.398499 6.582058 37 H 7.005555 4.632295 5.935100 5.352409 7.591964 38 H 3.674879 5.668588 5.125127 5.630425 3.138569 39 H 4.680244 7.284719 3.372950 7.430687 4.273571 40 H 5.044407 8.517357 2.162736 9.989479 6.329239 41 H 5.767361 9.439581 2.145524 9.847002 5.532922 42 H 1.081130 6.952302 5.157150 8.219114 3.150568 43 H 7.618052 1.080610 9.826926 2.948439 8.470741 44 H 3.136696 8.482509 6.216929 8.509203 1.081487 45 H 9.018309 2.729624 11.352688 2.165551 9.438774 46 H 7.395736 4.042900 8.870580 2.147512 7.057061 47 H 10.758855 5.069039 13.205108 3.408739 10.799498 48 H 9.461116 5.900688 11.162474 3.409931 8.811317 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522894 8.394714 33 H 5.737296 4.985658 6.842654 6.223770 7.057510 34 H 7.087450 6.531945 8.309357 7.839550 8.647148 35 H 6.243195 4.689286 7.183876 5.876926 7.031768 36 H 7.694161 6.366689 8.754319 7.608208 8.721882 37 H 6.515621 5.540898 7.612552 6.793064 7.738470 38 H 6.950327 5.295588 7.808301 6.372773 7.561269 39 H 8.816598 7.037908 9.704910 8.114777 9.397447 40 H 11.155677 10.252735 12.394144 11.584666 12.596345 41 H 11.226111 9.504225 12.161911 10.585111 11.875160 42 H 9.192575 8.547924 10.312002 9.739843 10.566357 43 H 2.918972 4.322933 4.254899 5.323123 5.299478 44 H 9.622577 8.174488 10.336531 8.997548 10.053711 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375611 3.252963 0.000000 34 H 10.008961 2.605517 1.778923 0.000000 35 H 8.273452 3.059628 4.266715 4.747885 0.000000 36 H 10.001527 2.495852 4.718873 4.526876 1.776025 37 H 9.047424 2.476030 4.855838 4.878031 1.774296 38 H 8.729629 4.034592 2.598106 3.460081 3.490686 39 H 10.546902 4.319925 4.529530 4.581903 3.540352 40 H 13.954411 4.494530 6.149403 4.651211 6.434445 41 H 13.020486 5.807067 6.601174 6.116759 5.550742 42 H 11.839069 4.907539 3.584444 2.546366 6.838153 43 H 6.633714 5.144525 4.666054 5.396515 5.930006 44 H 11.033576 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840283 5.920949 7.093400 6.713292 46 H 4.596591 5.578250 4.518404 6.038699 3.823355 47 H 2.676191 8.953779 7.720554 9.141084 8.206111 48 H 2.676153 8.052318 6.726592 8.371748 6.088316 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994810 4.822067 0.000000 39 H 3.174311 4.711904 2.413978 0.000000 40 H 4.929045 6.135531 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410182 7.181040 4.505612 5.348155 4.682233 43 H 6.816208 5.593050 6.662770 8.345204 9.357186 44 H 7.267648 8.338406 3.663386 4.659117 7.148413 45 H 8.007961 6.736542 7.464799 9.317945 11.190510 46 H 5.532287 4.920631 4.403315 6.025968 9.500961 47 H 9.741779 8.530459 8.831888 10.759930 13.294368 48 H 7.851355 7.200013 6.471299 8.093516 11.928965 41 42 43 44 45 41 H 0.000000 42 H 6.227510 0.000000 43 H 10.484703 7.616173 0.000000 44 H 5.801614 4.167719 9.289887 0.000000 45 H 11.662320 9.219418 2.255161 10.080961 0.000000 46 H 8.488819 8.010557 4.795825 7.443534 4.298394 47 H 13.211280 11.115146 4.702440 11.253988 2.452106 48 H 10.531205 10.157110 6.345175 8.983122 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8712289770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2981. Iteration 1 A*A^-1 deviation from orthogonality is 4.25D-15 for 3518 2981. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3508 241. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000002 -0.000001572 -0.000001083 2 9 -0.000000018 -0.000000388 -0.000000425 3 9 -0.000000366 0.000001980 -0.000000059 4 8 -0.000000058 0.000000807 0.000000288 5 7 0.000000467 -0.000000114 0.000001303 6 7 -0.000000091 -0.000000408 -0.000000678 7 7 0.000000371 0.000000436 0.000001808 8 7 0.000000649 0.000000110 0.000002389 9 7 0.000000166 -0.000000528 0.000000036 10 6 0.000000010 0.000000302 0.000000056 11 6 -0.000000204 0.000000010 -0.000000785 12 6 0.000000204 -0.000000366 0.000000596 13 6 -0.000000112 0.000000751 0.000000040 14 6 -0.000000478 0.000000672 -0.000001324 15 6 -0.000000184 -0.000000588 -0.000000762 16 6 -0.000000165 0.000000361 -0.000000157 17 6 -0.000000288 0.000001571 0.000000133 18 6 0.000000090 -0.000001031 -0.000000678 19 6 -0.000000216 0.000000784 -0.000000271 20 6 -0.000000342 0.000001975 0.000000201 21 6 0.000000508 -0.000000372 0.000001770 22 6 0.000000057 -0.000001735 -0.000000953 23 6 -0.000000300 0.000001587 -0.000000051 24 6 0.000000017 -0.000000955 -0.000000567 25 6 0.000000558 0.000000511 0.000002436 26 6 0.000000058 -0.000001591 -0.000000675 27 6 -0.000000028 -0.000000236 -0.000000254 28 6 0.000000144 -0.000001464 -0.000000531 29 6 0.000000006 -0.000000116 -0.000000114 30 6 0.000000153 -0.000000702 -0.000000288 31 6 -0.000000036 -0.000000689 -0.000000020 32 1 -0.000000222 -0.000000322 -0.000001023 33 1 0.000000301 -0.000000671 0.000000636 34 1 0.000000246 -0.000000836 0.000000357 35 1 -0.000000492 0.000001001 -0.000001093 36 1 -0.000000572 0.000001092 -0.000001334 37 1 -0.000000608 0.000000456 -0.000001906 38 1 0.000000067 0.000000897 0.000000870 39 1 -0.000000238 0.000001876 0.000000373 40 1 -0.000000194 0.000000466 -0.000000415 41 1 -0.000000393 0.000002616 0.000000337 42 1 0.000000559 -0.000000792 0.000001559 43 1 0.000000162 -0.000002338 -0.000001029 44 1 0.000000603 0.000000956 0.000002873 45 1 0.000000167 -0.000002155 -0.000000881 46 1 -0.000000100 0.000000265 -0.000000205 47 1 0.000000206 -0.000001971 -0.000000589 48 1 -0.000000068 0.000000455 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002873 RMS 0.000000896 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 0.000000020 Search for a local minimum. Step number 68 out of a maximum of 288 All quantities 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 68 DE= -2.68D-11 DEPred=-1.65D-12 R= 1.62D+01 Trust test= 1.62D+01 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00110 0.00219 0.00280 0.00335 0.00504 Eigenvalues --- 0.00623 0.00939 0.01254 0.01498 0.01544 Eigenvalues --- 0.01768 0.01833 0.01958 0.02035 0.02052 Eigenvalues --- 0.02117 0.02125 0.02158 0.02168 0.02172 Eigenvalues --- 0.02185 0.02189 0.02201 0.02215 0.02230 Eigenvalues --- 0.02238 0.02263 0.02270 0.02283 0.02460 Eigenvalues --- 0.02500 0.02787 0.02923 0.04156 0.04574 Eigenvalues --- 0.04842 0.04937 0.05372 0.05467 0.05563 Eigenvalues --- 0.05610 0.05762 0.06367 0.06780 0.07231 Eigenvalues --- 0.07503 0.08523 0.08623 0.09598 0.12435 Eigenvalues --- 0.15196 0.15299 0.15785 0.15992 0.15996 Eigenvalues --- 0.16002 0.16004 0.16004 0.16005 0.16009 Eigenvalues --- 0.16014 0.16022 0.16067 0.16601 0.17652 Eigenvalues --- 0.18195 0.19872 0.20746 0.22056 0.22327 Eigenvalues --- 0.22960 0.23159 0.23412 0.23511 0.23582 Eigenvalues --- 0.23993 0.24214 0.24611 0.24818 0.24965 Eigenvalues --- 0.25045 0.25069 0.25249 0.25433 0.25809 Eigenvalues --- 0.26126 0.27438 0.28504 0.29542 0.30534 Eigenvalues --- 0.31805 0.32497 0.33743 0.34452 0.34468 Eigenvalues --- 0.34636 0.34685 0.34862 0.34953 0.35381 Eigenvalues --- 0.35416 0.35434 0.35462 0.35500 0.35561 Eigenvalues --- 0.35585 0.35732 0.35817 0.35856 0.35902 Eigenvalues --- 0.36048 0.41298 0.41569 0.42042 0.42240 Eigenvalues --- 0.43167 0.44188 0.45129 0.45195 0.46290 Eigenvalues --- 0.46547 0.47074 0.47197 0.47477 0.47788 Eigenvalues --- 0.47949 0.48137 0.48870 0.49353 0.51854 Eigenvalues --- 0.53560 0.54563 0.55173 0.56993 0.58423 Eigenvalues --- 0.61350 0.63701 1.25615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-6.90869214D-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= 1.09585799D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 -0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 -0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 -0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A59 2.25449 -0.00000 0.00000 0.00000 0.00000 2.25449 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 -0.00000 0.00000 0.00000 0.00000 2.12519 A64 2.08611 0.00000 0.00000 -0.00000 -0.00000 2.08611 A65 2.07189 -0.00000 0.00000 -0.00000 -0.00000 2.07189 A66 2.00203 0.00000 0.00000 0.00000 0.00000 2.00203 A67 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 -0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A71 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A72 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A73 2.07413 0.00000 0.00000 -0.00000 -0.00000 2.07413 A74 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A75 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A76 2.09851 -0.00000 0.00000 -0.00000 -0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D3 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D4 3.13416 0.00000 0.00000 0.00000 0.00000 3.13417 D5 -2.80321 0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 -0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 -0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 0.00000 0.00000 -0.00000 -0.00000 3.11056 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D10 -0.98617 -0.00000 0.00000 -0.00000 -0.00000 -0.98617 D11 1.10084 -0.00000 0.00000 -0.00000 -0.00000 1.10084 D12 -3.12433 -0.00000 0.00000 -0.00000 -0.00000 -3.12433 D13 2.11781 -0.00000 0.00000 -0.00000 -0.00000 2.11781 D14 -2.07837 -0.00000 0.00000 -0.00000 -0.00000 -2.07837 D15 -0.02035 -0.00000 0.00000 -0.00000 -0.00000 -0.02035 D16 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D17 -3.13893 0.00000 0.00000 -0.00000 -0.00000 -3.13893 D18 -3.11163 -0.00000 0.00000 0.00000 0.00000 -3.11163 D19 0.03714 0.00000 0.00000 0.00000 0.00000 0.03714 D20 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D21 -3.11986 -0.00000 0.00000 -0.00000 -0.00000 -3.11987 D22 0.00455 -0.00000 0.00000 0.00000 0.00000 0.00455 D23 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13389 D24 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00561 D25 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D26 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D27 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D29 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D30 -0.92511 -0.00000 0.00000 -0.00000 -0.00000 -0.92512 D31 1.24543 0.00000 0.00000 -0.00000 -0.00000 1.24543 D32 -2.98993 -0.00000 0.00000 -0.00000 -0.00000 -2.98994 D33 -2.99522 -0.00000 0.00000 -0.00000 -0.00000 -2.99522 D34 -0.82467 -0.00000 0.00000 -0.00000 -0.00000 -0.82468 D35 1.22315 -0.00000 0.00000 -0.00000 -0.00000 1.22314 D36 1.17134 0.00000 0.00000 -0.00000 -0.00000 1.17134 D37 -2.94129 0.00000 0.00000 -0.00000 -0.00000 -2.94130 D38 -0.89347 -0.00000 0.00000 -0.00000 -0.00000 -0.89348 D39 1.15900 0.00000 0.00000 0.00000 0.00000 1.15900 D40 -0.92547 -0.00000 0.00000 -0.00000 -0.00000 -0.92547 D41 -3.02598 -0.00000 0.00000 -0.00000 -0.00000 -3.02598 D42 -3.07281 0.00000 0.00000 0.00000 0.00000 -3.07281 D43 1.12590 0.00000 0.00000 0.00000 0.00000 1.12590 D44 -0.97461 0.00000 0.00000 0.00000 0.00000 -0.97461 D45 -0.96650 0.00000 0.00000 0.00000 0.00000 -0.96650 D46 -3.05097 -0.00000 0.00000 -0.00000 -0.00000 -3.05097 D47 1.13171 -0.00000 0.00000 -0.00000 -0.00000 1.13171 D48 -3.09827 -0.00000 0.00000 -0.00000 -0.00000 -3.09828 D49 0.04798 -0.00000 0.00000 -0.00000 -0.00000 0.04798 D50 1.12400 -0.00000 0.00000 -0.00000 -0.00000 1.12400 D51 -2.01293 -0.00000 0.00000 -0.00000 -0.00000 -2.01293 D52 -0.98887 0.00000 0.00000 -0.00000 -0.00000 -0.98887 D53 2.15738 0.00000 0.00000 -0.00000 -0.00000 2.15738 D54 1.12337 -0.00000 0.00000 0.00000 0.00000 1.12337 D55 -0.97954 -0.00000 0.00000 0.00000 0.00000 -0.97954 D56 -3.06759 -0.00000 0.00000 0.00000 0.00000 -3.06759 D57 -1.07617 0.00000 0.00000 0.00000 0.00000 -1.07617 D58 3.10410 0.00000 0.00000 0.00000 0.00000 3.10410 D59 1.01605 0.00000 0.00000 0.00000 0.00000 1.01605 D60 -3.12209 -0.00000 0.00000 0.00000 0.00000 -3.12209 D61 1.05818 -0.00000 0.00000 0.00000 0.00000 1.05818 D62 -1.02986 -0.00000 0.00000 0.00000 0.00000 -1.02986 D63 1.92777 -0.00000 0.00000 -0.00001 -0.00001 1.92775 D64 -1.24531 -0.00000 0.00000 -0.00001 -0.00001 -1.24532 D65 -2.17287 -0.00000 0.00000 -0.00001 -0.00001 -2.17289 D66 0.93724 -0.00000 0.00000 -0.00001 -0.00001 0.93723 D67 -0.10992 -0.00000 0.00000 -0.00001 -0.00001 -0.10993 D68 3.00019 -0.00000 0.00000 -0.00001 -0.00001 3.00018 D69 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D70 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D71 3.13491 -0.00000 0.00000 0.00000 0.00000 3.13491 D72 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D73 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D74 0.00837 -0.00000 0.00000 0.00000 0.00000 0.00837 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00433 D76 -3.12887 -0.00000 0.00000 -0.00000 -0.00000 -3.12887 D77 -3.13788 0.00000 0.00000 -0.00000 -0.00000 -3.13788 D78 0.00366 0.00000 0.00000 -0.00000 -0.00000 0.00365 D79 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D80 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D81 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D82 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D83 3.13217 0.00000 0.00000 0.00000 0.00000 3.13217 D84 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D85 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D86 -3.13713 -0.00000 0.00000 -0.00001 -0.00001 -3.13714 D87 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D88 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D89 -3.06414 -0.00000 0.00000 -0.00004 -0.00004 -3.06418 D90 0.07831 -0.00000 0.00000 -0.00004 -0.00004 0.07827 D91 0.08102 -0.00000 0.00000 -0.00004 -0.00004 0.08098 D92 -3.05972 -0.00000 0.00000 -0.00004 -0.00004 -3.05976 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D95 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D96 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D101 -3.13727 -0.00000 0.00000 -0.00000 -0.00000 -3.13727 D102 0.00979 -0.00000 0.00000 -0.00000 -0.00000 0.00979 D103 0.00348 0.00000 0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13265 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 0.00000 0.00000 3.13437 D112 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.876288D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595294 2.560098 2 9 0 -3.572668 -1.272263 1.666710 3 9 0 -6.950204 -1.307323 -1.571079 4 8 0 -0.926175 0.488296 -1.189487 5 7 0 -2.337250 2.045230 0.855972 6 7 0 1.552299 -0.731093 0.280554 7 7 0 -2.056191 2.825219 -0.211338 8 7 0 -3.813794 3.660736 0.926668 9 7 0 8.536342 1.812194 -1.368966 10 6 0 -1.598769 -0.113587 -0.111399 11 6 0 -0.842049 -1.436828 0.230530 12 6 0 -1.565816 0.843142 1.104100 13 6 0 -3.049142 -0.441382 -0.492668 14 6 0 -0.675950 -2.318591 -1.010145 15 6 0 0.497082 -1.198517 0.876667 16 6 0 -3.964458 -0.998949 0.401757 17 6 0 -3.519975 -0.193044 -1.784363 18 6 0 2.634597 -0.650791 1.128935 19 6 0 -5.275867 -1.299035 0.071118 20 6 0 -4.827796 -0.476987 -2.166574 21 6 0 -3.386781 2.555507 1.518551 22 6 0 2.388948 -1.078341 2.411134 23 6 0 -5.685238 -1.026162 -1.225831 24 6 0 3.909278 -0.131162 0.612459 25 6 0 -2.971909 3.777371 -0.126784 26 6 0 5.071605 -0.109666 1.399196 27 6 0 3.974880 0.359403 -0.700577 28 6 0 6.261747 0.388726 0.895843 29 6 0 5.160119 0.859863 -1.215756 30 6 0 6.313203 0.878167 -0.418292 31 6 0 7.538600 1.392803 -0.942213 32 1 0 -1.464039 -1.965963 0.958896 33 1 0 -0.528808 1.131599 1.293863 34 1 0 -1.974409 0.369032 1.996213 35 1 0 -0.042105 -1.822157 -1.746422 36 1 0 -1.646865 -2.529387 -1.465646 37 1 0 -0.212385 -3.269213 -0.733920 38 1 0 -1.187109 1.430091 -1.201673 39 1 0 -2.826933 0.228618 -2.503489 40 1 0 -5.949623 -1.729875 0.802054 41 1 0 -5.179902 -0.279691 -3.172800 42 1 0 -3.793327 2.101904 2.411752 43 1 0 3.058309 -1.114274 3.258709 44 1 0 -3.024279 4.579918 -0.849826 45 1 0 5.054326 -0.489633 2.415227 46 1 0 3.078621 0.343144 -1.310261 47 1 0 7.153829 0.399554 1.512865 48 1 0 5.198821 1.237937 -2.231882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439092 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076673 3.631710 6.197542 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129019 4.813280 7 N 5.930674 4.755641 6.548142 2.773972 1.351490 8 N 7.158651 4.994025 6.384153 4.783391 2.189757 9 N 9.352238 12.859134 15.798903 9.556367 11.101336 10 C 3.861741 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089656 6.369625 2.393665 3.840773 12 C 3.673144 2.969667 6.385352 2.407405 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916996 14 C 3.916892 4.080603 6.379934 2.823719 5.028444 15 C 1.749970 4.146380 7.839985 3.023242 4.307640 16 C 5.231483 1.352149 3.591915 3.738331 3.481543 17 C 6.260152 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261435 9.979455 4.399056 5.662359 19 C 6.538938 2.333992 2.345268 4.868624 4.520573 20 C 7.406452 4.111189 2.355565 4.136317 4.658346 21 C 5.961499 3.835144 6.096331 4.202549 1.341979 22 C 1.712090 6.011043 10.155305 5.138956 5.874706 23 C 7.499628 3.590308 1.341039 4.994355 4.997637 24 C 3.978994 7.641535 11.139099 5.197339 6.619297 25 C 7.073807 5.392248 6.615658 4.016514 2.090194 26 C 4.702538 8.726205 12.441093 6.559894 7.734973 27 C 4.976473 8.076624 11.085721 4.927067 6.716237 28 C 6.077493 10.003441 13.546879 7.484967 8.757188 29 C 6.293999 9.440134 12.307837 6.097682 7.868144 30 C 6.766618 10.329667 13.491599 7.290770 8.821344 31 C 8.191202 11.720466 14.751663 8.516553 10.059400 32 H 2.768308 2.329921 6.077218 3.305788 4.106429 33 H 3.272547 3.896492 7.442483 2.595914 2.072904 34 H 3.416596 2.314488 6.347777 3.355846 2.059476 35 H 4.387107 4.941328 6.929475 2.535734 5.195847 36 H 4.784286 3.885966 5.443340 3.114815 5.176260 37 H 3.821658 4.587192 7.067393 3.851741 5.940212 38 H 5.206637 4.606651 6.390865 0.977350 2.436211 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940888 2.570400 2.609880 5.841366 5.225281 41 H 8.361932 5.195118 2.599135 4.755789 5.451324 42 H 5.869981 3.462482 6.119775 4.877829 2.131624 43 H 2.446470 6.821237 11.114605 6.183105 6.698333 44 H 8.006791 6.393881 7.112855 4.610725 3.131517 45 H 4.433280 8.694701 12.675488 7.051007 7.968200 46 H 4.908832 7.464016 10.167074 4.009245 6.076292 47 H 6.775794 10.857088 14.537808 8.520390 9.655068 48 H 7.117699 9.921650 12.430358 6.258124 8.184066 6 7 8 9 10 6 N 0.000000 7 N 5.090236 0.000000 8 N 6.964236 2.254399 0.000000 9 N 7.613546 10.703648 12.696965 0.000000 10 C 3.234837 2.975870 4.497714 10.392814 0.000000 11 C 2.496691 4.453586 5.941468 10.053296 1.562213 12 C 3.588744 2.428883 3.608840 10.445512 1.547208 13 C 4.674940 3.425753 4.407560 11.835115 1.535057 14 C 3.025086 5.385344 7.024931 10.102400 2.553700 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524586 4.317595 4.691577 12.934759 2.577534 17 C 5.502849 3.704995 4.720979 12.228995 2.548756 18 C 1.377523 5.990198 7.759635 6.865595 4.443918 19 C 6.854945 5.239806 5.241083 14.231329 3.867771 20 C 6.838027 4.733847 5.264703 13.582221 3.844791 21 C 6.060436 2.199029 1.324460 12.290287 3.602469 22 C 2.315154 6.471043 7.945848 7.773983 4.816203 23 C 7.398527 5.388164 5.486580 14.502762 4.332895 24 C 2.454675 6.708625 8.609475 5.395591 5.555435 25 C 6.400049 1.323738 1.353564 11.740732 4.126173 26 C 3.744736 7.874823 9.663826 4.833288 6.839284 27 C 2.832084 6.534020 8.614532 4.833662 5.624625 28 C 4.879700 8.737873 10.593560 3.511325 7.940690 29 C 4.217399 7.546297 9.641887 3.511309 6.917353 30 C 5.073885 8.595382 10.588091 2.592014 7.979790 31 C 6.468531 9.728617 11.726597 1.163399 9.297901 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971098 2.732558 4.162030 9.472635 2.161034 34 H 4.073258 3.303456 3.919512 11.130276 2.194551 35 H 2.800209 5.292554 7.171692 9.324202 2.831204 36 H 4.064201 5.514766 6.981144 11.070519 2.769908 37 H 3.253509 6.388647 7.984478 10.137269 3.502509 38 H 3.791051 1.918970 4.050319 9.732394 1.934193 39 H 5.277273 3.548286 4.951697 11.529045 2.710643 40 H 7.586064 6.077389 5.799653 15.069930 4.730403 41 H 7.579706 5.307381 5.847978 13.991610 4.714263 42 H 6.414327 3.228223 2.153102 12.899554 4.011331 43 H 3.359212 7.329320 8.687055 7.745221 5.835013 44 H 7.101385 2.103291 2.150387 11.898646 4.960478 45 H 4.108446 8.273242 9.903784 5.634089 7.126635 46 H 2.452414 5.808151 7.969671 5.652281 4.850139 47 H 5.845861 9.678904 11.457211 3.494545 8.916811 48 H 4.846291 7.696574 9.852594 3.494774 7.247778 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911296 3.876085 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814342 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438822 4.406864 2.451882 4.834031 5.829747 20 C 4.749061 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439587 22 C 3.914446 4.587002 6.197629 4.757833 2.438891 23 C 5.074063 5.088469 2.797945 5.177823 6.532326 24 C 4.942240 5.582798 7.052457 5.333104 3.584987 25 C 5.643745 3.478775 4.235294 6.573622 6.148193 26 C 6.172393 6.711950 8.344802 6.612010 4.731268 27 C 5.224577 5.847236 7.072579 5.375659 4.124305 28 C 7.364727 7.843507 9.450381 7.687262 5.979220 29 C 6.587302 7.114788 8.343145 6.648651 5.509907 30 C 7.548364 8.024826 9.455170 7.708295 6.310055 31 C 8.922859 9.347722 10.754841 9.014316 7.720507 32 H 1.094245 2.814695 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579912 34 H 2.767852 1.089768 2.829550 4.236449 3.133506 35 H 2.167193 4.189390 3.538462 1.091014 2.749590 36 H 2.172195 4.240768 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012732 1.093103 2.717557 38 H 3.223275 2.409257 2.733545 3.788217 3.750410 39 H 3.766741 3.870756 2.131121 3.653092 4.950883 40 H 5.147799 5.092093 3.427727 5.607341 6.468996 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931637 6.400639 5.626444 43 H 4.948404 5.464096 7.199068 5.798119 3.498729 44 H 6.490804 4.461888 5.034048 7.289018 6.983629 45 H 6.359034 6.879072 8.609552 6.922018 4.861909 46 H 4.573182 5.258320 6.231647 4.612127 3.718026 47 H 8.303658 8.740484 10.432160 8.663679 6.875380 48 H 7.050528 7.552811 8.594991 6.975276 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299014 6.832946 4.530033 4.985247 22 C 6.664058 7.300776 1.373746 8.017092 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274905 9.174915 25 C 4.906908 4.337297 7.253851 5.578288 5.069973 26 C 9.134339 9.162819 2.510949 10.499932 10.528427 27 C 8.129782 7.592934 2.482733 9.429859 8.963024 28 C 10.331749 10.158939 3.780363 11.689535 11.537149 29 C 9.451425 8.762189 3.762700 10.734369 10.121742 30 C 10.479807 9.985241 4.273612 11.801960 11.358467 31 C 11.825695 11.203401 5.702207 13.133293 12.566738 32 H 2.738177 3.859480 4.307831 3.970261 4.827056 33 H 4.139901 4.491908 3.634729 5.471532 5.748345 34 H 2.893779 4.122798 4.799495 4.169900 5.117261 35 H 4.547219 3.840707 4.099330 5.565013 4.988872 36 H 3.346741 3.011415 5.347139 4.128566 3.849931 37 H 4.530112 4.637499 4.293212 5.492589 5.581311 38 H 4.023045 2.901097 4.936319 5.077999 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699277 4.790500 7.109230 4.386671 5.355546 43 H 7.582528 8.339968 2.220425 8.924873 9.593252 44 H 5.794321 4.888788 7.956048 6.362380 5.528001 45 H 9.254833 9.552129 2.745106 10.623694 10.892630 46 H 7.371376 6.637299 2.671093 8.625684 7.994830 47 H 11.260847 11.187179 4.655543 12.627794 12.564470 48 H 9.793130 8.846772 4.630079 11.020849 10.172427 21 22 23 24 25 21 C 0.000000 22 C 6.881904 0.000000 23 C 5.063880 8.855660 0.000000 24 C 7.827622 2.538461 9.809947 0.000000 25 C 2.090980 7.665361 5.625299 7.948197 0.000000 26 C 8.869142 3.026384 11.110374 1.403718 9.062879 27 C 7.996340 3.776908 9.773104 1.403218 7.763351 28 C 9.908420 4.409871 12.216131 2.425840 9.888836 29 C 9.132423 4.958867 11.008132 2.426748 8.707904 30 C 10.032672 5.218558 12.175433 2.803578 9.731580 31 C 11.259271 6.623474 13.446253 4.232192 10.808417 32 H 4.945082 4.212170 4.845078 5.688501 6.036411 33 H 3.200938 3.826935 6.131359 4.664278 3.871316 34 H 2.646437 4.615835 5.108658 6.064878 4.137499 35 H 6.403971 4.873249 5.722725 4.902775 6.523932 36 H 6.147267 5.781241 4.315745 6.398494 6.582059 37 H 7.005553 4.632302 5.935097 5.352402 7.591965 38 H 3.674879 5.668579 5.125127 5.630430 3.138570 39 H 4.680240 7.284715 3.372950 7.430686 4.273569 40 H 5.044405 8.517359 2.162736 9.989482 6.329240 41 H 5.767356 9.439579 2.145524 9.847001 5.532920 42 H 1.081130 6.952300 5.157144 8.219133 3.150568 43 H 7.618046 1.080610 9.826926 2.948440 8.470731 44 H 3.136696 8.482499 6.216930 8.509217 1.081487 45 H 9.018271 2.729622 11.352683 2.165551 9.438728 46 H 7.395820 4.042901 8.870589 2.147512 7.057155 47 H 10.758839 5.069038 13.205103 3.408739 10.799475 48 H 9.461200 5.900689 11.162483 3.409931 8.811412 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143535 8.076899 7.522890 8.394713 33 H 5.737287 4.985708 6.842654 6.223819 7.057536 34 H 7.087446 6.531983 8.309360 7.839589 8.647171 35 H 6.243202 4.689260 7.183878 5.876901 7.031757 36 H 7.694168 6.366668 8.754322 7.608186 8.721872 37 H 6.515633 5.540862 7.612557 6.793029 7.738455 38 H 6.950315 5.295621 7.808295 6.372806 7.561282 39 H 8.816592 7.037915 9.704905 8.114784 9.397448 40 H 11.155677 10.252743 12.394145 11.584674 12.596350 41 H 11.226106 9.504228 12.161906 10.585114 11.875159 42 H 9.192569 8.547978 10.312006 9.739901 10.566391 43 H 2.918970 4.322936 4.254899 5.323126 5.299480 44 H 9.622559 8.174549 10.336524 8.997615 10.053743 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375639 3.252960 0.000000 34 H 10.008985 2.605514 1.778923 0.000000 35 H 8.273439 3.059628 4.266719 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526874 1.776025 37 H 9.047406 2.476030 4.855840 4.878030 1.774296 38 H 8.729645 4.034592 2.598107 3.460081 3.490688 39 H 10.546903 4.319928 4.529529 4.581902 3.540353 40 H 13.954416 4.494530 6.149402 4.651210 6.434440 41 H 13.020485 5.807070 6.601174 6.116757 5.550740 42 H 11.839107 4.907536 3.584445 2.546366 6.838152 43 H 6.633716 5.144526 4.666045 5.396512 5.930008 44 H 11.033614 6.968098 4.765887 5.189772 7.119257 45 H 4.581221 6.840288 5.920916 7.093377 6.713311 46 H 4.596591 5.578244 4.518481 6.038754 3.823309 47 H 2.676191 8.953781 7.720541 9.141077 8.206120 48 H 2.676153 8.052313 6.726658 8.371799 6.088280 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174315 4.711906 2.413977 0.000000 40 H 4.929037 6.135526 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769810 2.498563 4.300578 42 H 6.410177 7.181037 4.505612 5.348150 4.682229 43 H 6.816212 5.593057 6.662761 8.345200 9.357187 44 H 7.267650 8.338408 3.663387 4.659116 7.148415 45 H 8.007980 6.736575 7.464772 9.317934 11.190506 46 H 5.532251 4.920571 4.403373 6.025983 9.500972 47 H 9.741788 8.530475 8.831872 10.759922 13.294366 48 H 7.851323 7.199962 6.471348 8.093529 11.928976 41 42 43 44 45 41 H 0.000000 42 H 6.227504 0.000000 43 H 10.484701 7.616170 0.000000 44 H 5.801614 4.167719 9.289874 0.000000 45 H 11.662313 9.219384 2.255155 10.080912 0.000000 46 H 8.488827 8.010635 4.795828 7.443631 4.298394 47 H 13.211273 11.115134 4.702439 11.253961 2.452105 48 H 10.531211 10.157189 6.345178 8.983222 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709431142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2266. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2266. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1643 1448. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000022 -0.000001611 -0.000000948 2 9 -0.000000097 -0.000000409 -0.000000416 3 9 -0.000000464 0.000001959 -0.000000085 4 8 -0.000000069 0.000000864 0.000000368 5 7 0.000000445 -0.000000075 0.000001205 6 7 -0.000000091 -0.000000353 -0.000000630 7 7 0.000000321 0.000000380 0.000001911 8 7 0.000000571 0.000000157 0.000002375 9 7 0.000000109 -0.000000534 0.000000060 10 6 -0.000000138 0.000000249 0.000000005 11 6 -0.000000282 0.000000011 -0.000000853 12 6 0.000000189 -0.000000271 0.000000616 13 6 -0.000000230 0.000000753 -0.000000075 14 6 -0.000000512 0.000000684 -0.000001332 15 6 0.000000047 -0.000000536 -0.000000851 16 6 -0.000000012 0.000000438 -0.000000271 17 6 -0.000000154 0.000001555 0.000000335 18 6 -0.000000187 -0.000001125 -0.000000734 19 6 -0.000000200 0.000000760 -0.000000151 20 6 -0.000000269 0.000002010 0.000000158 21 6 0.000000671 -0.000000482 0.000001820 22 6 0.000000091 -0.000001761 -0.000000945 23 6 -0.000000305 0.000001588 -0.000000067 24 6 -0.000000032 -0.000000976 -0.000000555 25 6 0.000000638 0.000000514 0.000002346 26 6 0.000000320 -0.000001548 -0.000000613 27 6 -0.000000012 -0.000000157 -0.000000421 28 6 0.000000167 -0.000001446 -0.000000665 29 6 0.000000104 -0.000000080 -0.000000043 30 6 0.000000077 -0.000000750 -0.000000206 31 6 -0.000000019 -0.000000690 -0.000000026 32 1 -0.000000217 -0.000000325 -0.000001041 33 1 0.000000290 -0.000000645 0.000000649 34 1 0.000000283 -0.000000835 0.000000350 35 1 -0.000000470 0.000001012 -0.000001113 36 1 -0.000000555 0.000001105 -0.000001304 37 1 -0.000000588 0.000000452 -0.000001890 38 1 0.000000105 0.000000808 0.000000895 39 1 -0.000000279 0.000001836 0.000000375 40 1 -0.000000227 0.000000461 -0.000000411 41 1 -0.000000418 0.000002610 0.000000320 42 1 0.000000550 -0.000000780 0.000001564 43 1 0.000000145 -0.000002328 -0.000001025 44 1 0.000000588 0.000000961 0.000002876 45 1 0.000000153 -0.000002197 -0.000000877 46 1 -0.000000131 0.000000274 -0.000000181 47 1 0.000000157 -0.000001997 -0.000000615 48 1 -0.000000086 0.000000468 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002876 RMS 0.000000898 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 69 out of a maximum of 288 All quantities 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 69 DE= 3.64D-11 DEPred=-5.88D-12 R=-6.19D+00 Trust test=-6.19D+00 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00108 0.00204 0.00295 0.00338 0.00505 Eigenvalues --- 0.00621 0.00938 0.01248 0.01498 0.01546 Eigenvalues --- 0.01768 0.01835 0.01959 0.02036 0.02053 Eigenvalues --- 0.02117 0.02125 0.02159 0.02168 0.02171 Eigenvalues --- 0.02185 0.02190 0.02201 0.02216 0.02230 Eigenvalues --- 0.02238 0.02263 0.02270 0.02284 0.02460 Eigenvalues --- 0.02500 0.02785 0.02922 0.04148 0.04590 Eigenvalues --- 0.04854 0.04937 0.05367 0.05474 0.05567 Eigenvalues --- 0.05610 0.05762 0.06350 0.06773 0.07233 Eigenvalues --- 0.07487 0.08519 0.08625 0.09594 0.12459 Eigenvalues --- 0.15243 0.15315 0.15787 0.15992 0.15997 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16014 0.16022 0.16068 0.16613 0.17656 Eigenvalues --- 0.18226 0.19903 0.20683 0.22057 0.22335 Eigenvalues --- 0.22960 0.23175 0.23401 0.23512 0.23626 Eigenvalues --- 0.23996 0.24222 0.24609 0.24831 0.24970 Eigenvalues --- 0.25045 0.25074 0.25257 0.25461 0.25808 Eigenvalues --- 0.26144 0.27451 0.28527 0.29563 0.30539 Eigenvalues --- 0.31812 0.32495 0.33742 0.34453 0.34468 Eigenvalues --- 0.34637 0.34692 0.34873 0.34957 0.35379 Eigenvalues --- 0.35416 0.35434 0.35462 0.35501 0.35563 Eigenvalues --- 0.35586 0.35733 0.35817 0.35854 0.35903 Eigenvalues --- 0.36055 0.41301 0.41600 0.42063 0.42239 Eigenvalues --- 0.43154 0.44170 0.45127 0.45197 0.46285 Eigenvalues --- 0.46547 0.47071 0.47192 0.47478 0.47785 Eigenvalues --- 0.47949 0.48137 0.48886 0.49341 0.51840 Eigenvalues --- 0.53569 0.54569 0.55175 0.56995 0.58416 Eigenvalues --- 0.61347 0.63690 1.25615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.12969198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07527810D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89922 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 -0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10868 -0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 -0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 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0.00000 2.10571 A59 2.25449 0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07414 A74 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A75 2.09136 0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 -0.00000 -0.00000 2.09851 A77 2.09331 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-0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000409 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.310231D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763585 -1.595330 2.560099 2 9 0 -3.572671 -1.272231 1.666729 3 9 0 -6.950214 -1.307321 -1.571051 4 8 0 -0.926172 0.488262 -1.189505 5 7 0 -2.337225 2.045238 0.855936 6 7 0 1.552291 -0.731097 0.280562 7 7 0 -2.056169 2.825204 -0.211390 8 7 0 -3.813750 3.660762 0.926620 9 7 0 8.536312 1.812269 -1.368936 10 6 0 -1.598766 -0.113600 -0.111405 11 6 0 -0.842054 -1.436842 0.230540 12 6 0 -1.565800 0.843147 1.104079 13 6 0 -3.049143 -0.441391 -0.492665 14 6 0 -0.675961 -2.318620 -1.010125 15 6 0 0.497078 -1.198532 0.876674 16 6 0 -3.964462 -0.998935 0.401772 17 6 0 -3.519977 -0.193073 -1.784363 18 6 0 2.634594 -0.650806 1.128938 19 6 0 -5.275873 -1.299017 0.071142 20 6 0 -4.827801 -0.477012 -2.166566 21 6 0 -3.386742 2.555539 1.518518 22 6 0 2.388952 -1.078374 2.411133 23 6 0 -5.685246 -1.026164 -1.225811 24 6 0 3.909269 -0.131163 0.612465 25 6 0 -2.971875 3.777369 -0.126843 26 6 0 5.071622 -0.109760 1.399168 27 6 0 3.974841 0.359512 -0.700531 28 6 0 6.261758 0.388651 0.895820 29 6 0 5.160074 0.859993 -1.215704 30 6 0 6.313183 0.878204 -0.418273 31 6 0 7.538574 1.392861 -0.942188 32 1 0 -1.464048 -1.965964 0.958912 33 1 0 -0.528789 1.131598 1.293834 34 1 0 -1.974394 0.369054 1.996200 35 1 0 -0.042112 -1.822197 -1.746408 36 1 0 -1.646876 -2.529417 -1.465624 37 1 0 -0.212400 -3.269241 -0.733889 38 1 0 -1.187101 1.430058 -1.201705 39 1 0 -2.826933 0.228572 -2.503498 40 1 0 -5.949631 -1.729839 0.802087 41 1 0 -5.179908 -0.279731 -3.172794 42 1 0 -3.793283 2.101957 2.411732 43 1 0 3.058315 -1.114309 3.258706 44 1 0 -3.024244 4.579903 -0.849900 45 1 0 5.054368 -0.489822 2.415164 46 1 0 3.078563 0.343324 -1.310189 47 1 0 7.153860 0.399405 1.512815 48 1 0 5.198752 1.238154 -2.231799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439101 0.000000 3 F 8.755116 4.678916 0.000000 4 O 4.610441 4.273331 6.297522 0.000000 5 N 5.076705 3.631709 6.197547 2.932418 0.000000 6 N 2.562273 5.336620 8.720843 3.129011 4.813255 7 N 5.930708 4.755637 6.548139 2.773969 1.351490 8 N 7.158684 4.994026 6.384170 4.783393 2.189757 9 N 9.352236 12.859115 15.798898 9.556348 11.101267 10 C 3.861757 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089660 6.369625 2.393664 3.840773 12 C 3.673173 2.969667 6.385354 2.407404 1.449722 13 C 5.018749 2.372205 4.138974 2.420093 2.916998 14 C 3.916878 4.080613 6.379939 2.823715 5.028443 15 C 1.749970 4.146381 7.839984 3.023245 4.307638 16 C 5.231490 1.352148 3.591915 3.738332 3.481544 17 C 6.260159 3.616268 3.612973 2.746980 3.657884 18 C 2.537916 6.261431 9.979454 4.399057 5.662347 19 C 6.538942 2.333991 2.345268 4.868624 4.520575 20 C 7.406456 4.111189 2.355565 4.136316 4.658351 21 C 5.961529 3.835148 6.096348 4.202551 1.341979 22 C 1.712090 6.011045 10.155306 5.138967 5.874720 23 C 7.499632 3.590307 1.341039 4.994355 4.997641 24 C 3.978994 7.641527 11.139097 5.197333 6.619267 25 C 7.073840 5.392246 6.615663 4.016513 2.090195 26 C 4.702538 8.726209 12.441097 6.559908 7.734994 27 C 4.976473 8.076598 11.085710 4.927027 6.716133 28 C 6.077492 10.003440 13.546881 7.484974 8.757191 29 C 6.293998 9.440107 12.307827 6.097644 7.868037 30 C 6.766617 10.329652 13.491594 7.290755 8.821289 31 C 8.191201 11.720448 14.751659 8.516536 10.059337 32 H 2.768306 2.329927 6.077215 3.305787 4.106432 33 H 3.272583 3.896493 7.442486 2.595913 2.072904 34 H 3.416624 2.314488 6.347779 3.355846 2.059476 35 H 4.387096 4.941336 6.929482 2.535729 5.195844 36 H 4.784274 3.885979 5.443347 3.114810 5.176262 37 H 3.821633 4.587203 7.067398 3.851738 5.940212 38 H 5.206661 4.606649 6.390863 0.977350 2.436210 39 H 6.469811 4.494366 4.497763 2.325277 3.850440 40 H 6.940891 2.570399 2.609880 5.841366 5.225283 41 H 8.361936 5.195118 2.599136 4.755788 5.451330 42 H 5.870008 3.462490 6.119800 4.877832 2.131624 43 H 2.446471 6.821239 11.114606 6.183118 6.698351 44 H 8.006826 6.393877 7.112855 4.610724 3.131517 45 H 4.433280 8.694718 12.675496 7.051038 7.968273 46 H 4.908832 7.463978 10.167057 4.009174 6.076131 47 H 6.775794 10.857095 14.537815 8.520407 9.655100 48 H 7.117698 9.921613 12.430343 6.258068 8.183914 6 7 8 9 10 6 N 0.000000 7 N 5.090214 0.000000 8 N 6.964209 2.254399 0.000000 9 N 7.613547 10.703578 12.696870 0.000000 10 C 3.234826 2.975867 4.497717 10.392794 0.000000 11 C 2.496691 4.453584 5.941470 10.053297 1.562213 12 C 3.588721 2.428883 3.608840 10.445461 1.547208 13 C 4.674934 3.425749 4.407568 11.835100 1.535057 14 C 3.025096 5.385339 7.024935 10.102423 2.553699 15 C 1.298968 4.888088 6.496035 8.873385 2.558504 16 C 5.524580 4.317591 4.691583 12.934744 2.577534 17 C 5.502844 3.704993 4.720993 12.228985 2.548756 18 C 1.377522 5.990190 7.759619 6.865595 4.443915 19 C 6.854941 5.239802 5.241093 14.231317 3.867771 20 C 6.838023 4.733845 5.264720 13.582214 3.844791 21 C 6.060409 2.199029 1.324461 12.290202 3.602473 22 C 2.315154 6.471062 7.945860 7.773980 4.816211 23 C 7.398524 5.388161 5.486595 14.502754 4.332896 24 C 2.454675 6.708599 8.609437 5.395591 5.555426 25 C 6.400025 1.323738 1.353564 11.740646 4.126173 26 C 3.744734 7.874854 9.663849 4.833287 6.839293 27 C 2.832088 6.533910 8.614408 4.833661 5.624589 28 C 4.879699 8.737884 10.593560 3.511325 7.940693 29 C 4.217402 7.546182 9.641752 3.511309 6.917318 30 C 5.073885 8.595328 10.588018 2.592014 7.979773 31 C 6.468531 9.728554 11.726511 1.163399 9.297882 32 H 3.329167 4.967445 6.097720 10.940800 2.143590 33 H 2.971069 2.732561 4.162028 9.472577 2.161034 34 H 4.073236 3.303456 3.919512 11.130227 2.194551 35 H 2.800219 5.292546 7.171692 9.324226 2.831203 36 H 4.064208 5.514761 6.981152 11.070542 2.769908 37 H 3.253524 6.388642 7.984482 10.137307 3.502509 38 H 3.791038 1.918967 4.050320 9.732359 1.934193 39 H 5.277268 3.548287 4.951712 11.529036 2.710643 40 H 7.586060 6.077384 5.799661 15.069917 4.730404 41 H 7.579703 5.307380 5.847998 13.991606 4.714263 42 H 6.414300 3.228223 2.153102 12.899468 4.011336 43 H 3.359212 7.329344 8.687071 7.745216 5.835022 44 H 7.101362 2.103291 2.150387 11.898557 4.960477 45 H 4.108441 8.273326 9.903869 5.634089 7.126661 46 H 2.452422 5.807974 7.969485 5.652280 4.850079 47 H 5.845858 9.678947 11.457248 3.494545 8.916823 48 H 4.846296 7.696406 9.852403 3.494774 7.247728 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906205 3.069813 0.000000 15 C 1.505841 2.911294 3.876085 2.488097 0.000000 16 C 3.157612 3.104847 1.395952 3.814349 4.491181 17 C 3.574643 3.638084 1.397079 3.633982 4.922276 18 C 3.675874 4.458231 5.914247 4.279832 2.220949 19 C 4.438824 4.406866 2.451882 4.834038 5.829747 20 C 4.749060 4.804226 2.442711 4.686860 6.175454 21 C 4.906468 2.533748 3.624972 6.123708 5.439584 22 C 3.914446 4.587014 6.197634 4.757825 2.438891 23 C 5.074063 5.088471 2.797945 5.177828 6.532326 24 C 4.942240 5.582773 7.052451 5.333113 3.584987 25 C 5.643744 3.478775 4.235296 6.573621 6.148192 26 C 6.172390 6.711966 8.344809 6.611993 4.731266 27 C 5.224582 5.847156 7.072553 5.375704 4.124307 28 C 7.364725 7.843508 9.450384 7.687255 5.979218 29 C 6.587307 7.114708 8.343119 6.648695 5.509909 30 C 7.548365 8.024784 9.455158 7.708314 6.310055 31 C 8.922860 9.347675 10.754827 9.014338 7.720507 32 H 1.094245 2.814699 2.635133 2.150012 2.107542 33 H 2.797430 1.092979 3.466707 4.151372 2.579909 34 H 2.767853 1.089768 2.829551 4.236450 3.133503 35 H 2.167193 4.189386 3.538465 1.091014 2.749589 36 H 2.172195 4.240770 2.696823 1.092974 3.442986 37 H 2.164318 4.703355 4.012734 1.093103 2.717556 38 H 3.223274 2.409257 2.733544 3.788213 3.750414 39 H 3.766738 3.870759 2.131121 3.653085 4.950883 40 H 5.147801 5.092094 3.427727 5.607350 6.468996 41 H 5.633699 5.710891 3.427738 5.396272 7.033531 42 H 5.098083 2.873367 3.931651 6.400648 5.626440 43 H 4.948404 5.464110 7.199073 5.798111 3.498729 44 H 6.490803 4.461888 5.034047 7.289015 6.983630 45 H 6.359027 6.879126 8.609571 6.921977 4.861904 46 H 4.573191 5.258196 6.231606 4.612205 3.718031 47 H 8.303654 8.740506 10.432170 8.663658 6.875378 48 H 7.050536 7.552701 8.594954 6.975341 6.140503 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648119 6.824631 0.000000 19 C 1.385340 2.783735 8.007159 0.000000 20 C 2.759369 1.391799 8.159527 2.425654 0.000000 21 C 3.770300 4.299028 6.832928 4.530046 4.985265 22 C 6.664061 7.300780 1.373746 8.017093 8.567292 23 C 2.368727 2.386296 8.654794 1.387127 1.386289 24 C 7.924207 7.806557 1.470228 9.274899 9.174913 25 C 4.906907 4.337303 7.253841 5.578288 5.069979 26 C 9.134344 9.162827 2.510949 10.499935 10.528433 27 C 8.129759 7.592914 2.482733 9.429842 8.963009 28 C 10.331750 10.158944 3.780362 11.689536 11.537153 29 C 9.451402 8.762170 3.762700 10.734351 10.121728 30 C 10.479795 9.985233 4.273612 11.801951 11.358462 31 C 11.825681 11.203392 5.702207 13.133282 12.566732 32 H 2.738178 3.859475 4.307831 3.970260 4.827051 33 H 4.139902 4.491910 3.634714 5.471533 5.748347 34 H 2.893780 4.122799 4.799482 4.169901 5.117263 35 H 4.547226 3.840707 4.099332 5.565021 4.988875 36 H 3.346751 3.011412 5.347140 4.128577 3.849930 37 H 4.530120 4.637497 4.293215 5.492597 5.581311 38 H 4.023043 2.901096 4.936319 5.077996 4.221679 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657948 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699293 4.790519 7.109210 4.386691 5.355569 43 H 7.582531 8.339974 2.220425 8.924874 9.593256 44 H 5.794319 4.888791 7.956040 6.362378 5.528004 45 H 9.254849 9.552146 2.745105 10.623706 10.892643 46 H 7.371341 6.637266 2.671094 8.625657 7.994806 47 H 11.260855 11.187190 4.655543 12.627800 12.564480 48 H 9.793097 8.846743 4.630079 11.020824 10.172405 21 22 23 24 25 21 C 0.000000 22 C 6.881913 0.000000 23 C 5.063897 8.855662 0.000000 24 C 7.827585 2.538460 9.809944 0.000000 25 C 2.090980 7.665378 5.625303 7.948166 0.000000 26 C 8.869160 3.026385 11.110378 1.403718 9.062909 27 C 7.996226 3.776906 9.773090 1.403218 7.763229 28 C 9.908417 4.409871 12.216133 2.425840 9.888844 29 C 9.132301 4.958864 11.008117 2.426748 8.707772 30 C 10.032605 5.218556 12.175427 2.803577 9.731515 31 C 11.259193 6.623471 13.446246 4.232192 10.808339 32 H 4.945089 4.212169 4.845074 5.688502 6.036413 33 H 3.200935 3.826950 6.131361 4.664247 3.871317 34 H 2.646437 4.615842 5.108660 6.064853 4.137499 35 H 6.403973 4.873242 5.722730 4.902784 6.523928 36 H 6.147277 5.781235 4.315751 6.398502 6.582059 37 H 7.005559 4.632288 5.935101 5.352416 7.591964 38 H 3.674880 5.668596 5.125125 5.630419 3.138568 39 H 4.680254 7.284721 3.372950 7.430684 4.273577 40 H 5.044416 8.517359 2.162736 9.989477 6.329240 41 H 5.767375 9.439582 2.145524 9.847000 5.532928 42 H 1.081130 6.952304 5.157167 8.219094 3.150568 43 H 7.618058 1.080610 9.826928 2.948439 8.470753 44 H 3.136696 8.482519 6.216930 8.509188 1.081487 45 H 9.018345 2.729625 11.352694 2.165551 9.438819 46 H 7.395651 4.042898 8.870567 2.147512 7.056966 47 H 10.758868 5.069039 13.205111 3.408739 10.799520 48 H 9.461031 5.900686 11.162462 3.409931 8.811220 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718288 3.718387 2.452951 2.452758 1.428615 32 H 6.808399 6.143542 8.076898 7.522897 8.394716 33 H 5.737306 4.985609 6.842655 6.223722 7.057486 34 H 7.087458 6.531910 8.309358 7.839515 8.647130 35 H 6.243186 4.689310 7.183871 5.876950 7.031777 36 H 7.694153 6.366709 8.754315 7.608228 8.721890 37 H 6.515607 5.540934 7.612546 6.793099 7.738485 38 H 6.950338 5.295554 7.808306 6.372739 7.561254 39 H 8.816601 7.037895 9.704911 8.114764 9.397442 40 H 11.155679 10.252726 12.394145 11.584656 12.596340 41 H 11.226112 9.504217 12.161911 10.585103 11.875156 42 H 9.192580 8.547868 10.311996 9.739783 10.566322 43 H 2.918973 4.322930 4.254899 5.323120 5.299476 44 H 9.622594 8.174425 10.336536 8.997479 10.053677 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795054 0.000000 33 H 8.375584 3.252964 0.000000 34 H 10.008939 2.605519 1.778923 0.000000 35 H 8.273462 3.059628 4.266712 4.747885 0.000000 36 H 10.001537 2.495852 4.718872 4.526878 1.776025 37 H 9.047441 2.476031 4.855836 4.878032 1.774297 38 H 8.729612 4.034592 2.598108 3.460081 3.490683 39 H 10.546895 4.319922 4.529531 4.581904 3.540348 40 H 13.954405 4.494531 6.149403 4.651211 6.434449 41 H 13.020482 5.807064 6.601176 6.116760 5.550741 42 H 11.839028 4.907545 3.584440 2.546366 6.838157 43 H 6.633712 5.144525 4.666063 5.396522 5.930002 44 H 11.033534 6.968098 4.765889 5.189772 7.119251 45 H 4.581221 6.840279 5.920982 7.093426 6.713271 46 H 4.596591 5.578256 4.518330 6.038646 3.823399 47 H 2.676191 8.953777 7.720567 9.141094 8.206100 48 H 2.676153 8.052323 6.726528 8.371699 6.088351 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994807 4.822065 0.000000 39 H 3.174306 4.711899 2.413977 0.000000 40 H 4.929050 6.135536 6.056552 4.951112 0.000000 41 H 4.523033 6.289798 4.769809 2.498563 4.300578 42 H 6.410192 7.181046 4.505614 5.348167 4.682248 43 H 6.816205 5.593042 6.662779 8.345207 9.357187 44 H 7.267647 8.338405 3.663385 4.659121 7.148412 45 H 8.007942 6.736509 7.464825 9.317952 11.190516 46 H 5.532321 4.920690 4.403255 6.025947 9.500948 47 H 9.741769 8.530442 8.831902 10.759935 13.294371 48 H 7.851385 7.200064 6.471248 8.093498 11.928952 41 42 43 44 45 41 H 0.000000 42 H 6.227528 0.000000 43 H 10.484705 7.616176 0.000000 44 H 5.801618 4.167719 9.289900 0.000000 45 H 11.662325 9.219450 2.255166 10.081009 0.000000 46 H 8.488807 8.010478 4.795822 7.443435 4.298394 47 H 13.211283 11.115155 4.702441 11.254012 2.452106 48 H 10.531194 10.157029 6.345171 8.983018 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743420 0.0623748 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8714244748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2385 1638. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2399 906. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000045 -0.000001534 -0.000001126 2 9 0.000000049 -0.000000372 -0.000000415 3 9 -0.000000317 0.000002002 -0.000000055 4 8 -0.000000143 0.000000849 0.000000211 5 7 0.000000299 -0.000000059 0.000001608 6 7 -0.000000211 -0.000000528 -0.000000662 7 7 0.000000512 0.000000439 0.000001528 8 7 0.000000655 -0.000000152 0.000002573 9 7 0.000000173 -0.000000549 0.000000042 10 6 0.000000158 0.000000179 0.000000050 11 6 -0.000000239 0.000000107 -0.000000749 12 6 0.000000219 -0.000000475 0.000000610 13 6 -0.000000068 0.000000768 0.000000152 14 6 -0.000000467 0.000000648 -0.000001376 15 6 -0.000000224 -0.000000585 -0.000000807 16 6 -0.000000225 0.000000339 -0.000000165 17 6 -0.000000331 0.000001594 0.000000059 18 6 0.000000305 -0.000000945 -0.000000669 19 6 -0.000000238 0.000000803 -0.000000338 20 6 -0.000000374 0.000001965 0.000000196 21 6 0.000000362 -0.000000259 0.000001672 22 6 0.000000026 -0.000001756 -0.000000929 23 6 -0.000000308 0.000001545 0.000000027 24 6 0.000000101 -0.000000907 -0.000000523 25 6 0.000000570 0.000000607 0.000002484 26 6 -0.000000095 -0.000001624 -0.000000713 27 6 -0.000000054 -0.000000295 -0.000000148 28 6 0.000000085 -0.000001485 -0.000000418 29 6 -0.000000057 -0.000000141 -0.000000180 30 6 0.000000182 -0.000000686 -0.000000327 31 6 0.000000027 -0.000000640 -0.000000069 32 1 -0.000000206 -0.000000326 -0.000001018 33 1 0.000000311 -0.000000697 0.000000622 34 1 0.000000250 -0.000000828 0.000000364 35 1 -0.000000505 0.000000978 -0.000001053 36 1 -0.000000586 0.000001088 -0.000001322 37 1 -0.000000613 0.000000451 -0.000001903 38 1 0.000000090 0.000000960 0.000000830 39 1 -0.000000217 0.000001903 0.000000362 40 1 -0.000000169 0.000000473 -0.000000429 41 1 -0.000000393 0.000002619 0.000000332 42 1 0.000000616 -0.000000744 0.000001469 43 1 0.000000199 -0.000002337 -0.000001029 44 1 0.000000617 0.000000965 0.000002852 45 1 0.000000178 -0.000002110 -0.000000890 46 1 -0.000000087 0.000000256 -0.000000223 47 1 0.000000244 -0.000001953 -0.000000565 48 1 -0.000000054 0.000000446 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002852 RMS 0.000000897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000070 Search for a local minimum. Step number 70 out of a maximum of 288 All quantities 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 70 DE= -4.55D-12 DEPred=-2.31D-11 R= 1.97D-01 Trust test= 1.97D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00112 0.00222 0.00282 0.00334 0.00503 Eigenvalues --- 0.00624 0.00940 0.01256 0.01497 0.01544 Eigenvalues --- 0.01769 0.01834 0.01958 0.02035 0.02052 Eigenvalues --- 0.02117 0.02125 0.02157 0.02168 0.02173 Eigenvalues --- 0.02185 0.02189 0.02201 0.02216 0.02230 Eigenvalues --- 0.02238 0.02263 0.02270 0.02283 0.02460 Eigenvalues --- 0.02500 0.02790 0.02920 0.04162 0.04571 Eigenvalues --- 0.04839 0.04939 0.05377 0.05464 0.05561 Eigenvalues --- 0.05610 0.05763 0.06388 0.06784 0.07232 Eigenvalues --- 0.07490 0.08525 0.08622 0.09599 0.12419 Eigenvalues --- 0.15126 0.15314 0.15784 0.15992 0.15996 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16014 0.16022 0.16064 0.16600 0.17658 Eigenvalues --- 0.18190 0.19859 0.20815 0.22054 0.22320 Eigenvalues --- 0.22957 0.23150 0.23435 0.23507 0.23541 Eigenvalues --- 0.23991 0.24225 0.24623 0.24804 0.24959 Eigenvalues --- 0.25043 0.25060 0.25248 0.25418 0.25809 Eigenvalues --- 0.26113 0.27432 0.28506 0.29551 0.30513 Eigenvalues --- 0.31807 0.32496 0.33743 0.34452 0.34469 Eigenvalues --- 0.34635 0.34682 0.34858 0.34954 0.35375 Eigenvalues --- 0.35416 0.35435 0.35461 0.35500 0.35561 Eigenvalues --- 0.35585 0.35733 0.35817 0.35849 0.35901 Eigenvalues --- 0.36041 0.41304 0.41599 0.42032 0.42240 Eigenvalues --- 0.43157 0.44180 0.45127 0.45195 0.46272 Eigenvalues --- 0.46547 0.47071 0.47201 0.47478 0.47786 Eigenvalues --- 0.47948 0.48137 0.48883 0.49360 0.51861 Eigenvalues --- 0.53574 0.54565 0.55171 0.56997 0.58420 Eigenvalues --- 0.61352 0.63706 1.25615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-9.18181694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36717 0.63283 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 -0.00000 0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 -0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 -0.00000 0.00000 2.55395 R8 2.73958 0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45469 0.00000 -0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 0.00000 -0.00000 2.50287 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 -0.00000 0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 -0.00000 0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 0.00000 0.00000 2.61971 R37 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 -0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 -0.00000 0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 -0.00000 0.00000 -0.00000 2.65170 R42 2.04371 0.00000 -0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R45 2.61893 0.00000 -0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 -0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 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0.00365 D79 0.00206 -0.00000 -0.00000 0.00000 -0.00000 0.00206 D80 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D81 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D82 -3.14095 -0.00000 -0.00000 0.00000 0.00000 -3.14095 D83 3.13217 0.00000 0.00000 -0.00000 0.00000 3.13217 D84 -0.00792 0.00000 0.00000 -0.00000 0.00000 -0.00792 D85 0.00080 0.00000 -0.00000 -0.00000 -0.00000 0.00080 D86 -3.13713 -0.00000 -0.00001 0.00000 -0.00001 -3.13714 D87 3.13896 0.00000 0.00000 -0.00000 0.00000 3.13896 D88 0.00103 -0.00000 -0.00000 -0.00000 -0.00000 0.00102 D89 -3.06411 -0.00000 -0.00005 -0.00000 -0.00005 -3.06415 D90 0.07834 -0.00000 -0.00005 -0.00000 -0.00005 0.07830 D91 0.08106 -0.00000 -0.00005 -0.00000 -0.00005 0.08101 D92 -3.05968 -0.00000 -0.00005 -0.00000 -0.00005 -3.05973 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00178 0.00000 -0.00000 -0.00000 -0.00000 0.00178 D95 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.13975 0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 -0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 -0.00000 0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.097039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595308 2.560098 2 9 0 -3.572668 -1.272252 1.666717 3 9 0 -6.950208 -1.307321 -1.571067 4 8 0 -0.926174 0.488283 -1.189494 5 7 0 -2.337240 2.045233 0.855959 6 7 0 1.552296 -0.731095 0.280556 7 7 0 -2.056181 2.825214 -0.211356 8 7 0 -3.813779 3.660743 0.926648 9 7 0 8.536331 1.812223 -1.368954 10 6 0 -1.598768 -0.113592 -0.111402 11 6 0 -0.842050 -1.436833 0.230533 12 6 0 -1.565809 0.843144 1.104092 13 6 0 -3.049143 -0.441385 -0.492667 14 6 0 -0.675954 -2.318602 -1.010138 15 6 0 0.497081 -1.198523 0.876669 16 6 0 -3.964459 -0.998944 0.401763 17 6 0 -3.519977 -0.193054 -1.784363 18 6 0 2.634596 -0.650797 1.128936 19 6 0 -5.275869 -1.299028 0.071128 20 6 0 -4.827799 -0.476995 -2.166570 21 6 0 -3.386769 2.555517 1.518536 22 6 0 2.388949 -1.078354 2.411134 23 6 0 -5.685241 -1.026162 -1.225822 24 6 0 3.909275 -0.131163 0.612461 25 6 0 -2.971896 3.777370 -0.126807 26 6 0 5.071611 -0.109700 1.399186 27 6 0 3.974866 0.359443 -0.700560 28 6 0 6.261751 0.388699 0.895835 29 6 0 5.160103 0.859911 -1.215737 30 6 0 6.313196 0.878181 -0.418284 31 6 0 7.538590 1.392825 -0.942203 32 1 0 -1.464042 -1.965963 0.958902 33 1 0 -0.528801 1.131599 1.293852 34 1 0 -1.974402 0.369040 1.996208 35 1 0 -0.042108 -1.822172 -1.746417 36 1 0 -1.646870 -2.529398 -1.465638 37 1 0 -0.212391 -3.269224 -0.733909 38 1 0 -1.187105 1.430079 -1.201685 39 1 0 -2.826934 0.228602 -2.503492 40 1 0 -5.949626 -1.729861 0.802068 41 1 0 -5.179906 -0.279704 -3.172796 42 1 0 -3.793314 2.101921 2.411741 43 1 0 3.058311 -1.114288 3.258708 44 1 0 -3.024265 4.579913 -0.849854 45 1 0 5.054342 -0.489702 2.415204 46 1 0 3.078600 0.343210 -1.310234 47 1 0 7.153840 0.399500 1.512847 48 1 0 5.198796 1.238017 -2.231851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610431 4.273331 6.297522 0.000000 5 N 5.076685 3.631710 6.197544 2.932419 0.000000 6 N 2.562273 5.336623 8.720844 3.129017 4.813271 7 N 5.930686 4.755641 6.548142 2.773971 1.351490 8 N 7.158664 4.994024 6.384154 4.783391 2.189757 9 N 9.352237 12.859127 15.798902 9.556360 11.101310 10 C 3.861747 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673155 2.969668 6.385352 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916996 14 C 3.916887 4.080607 6.379937 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231485 1.352148 3.591915 3.738331 3.481544 17 C 6.260154 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261433 9.979455 4.399057 5.662354 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136316 4.658347 21 C 5.961510 3.835144 6.096332 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138961 5.874711 23 C 7.499629 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641532 11.139099 5.197338 6.619286 25 C 7.073819 5.392248 6.615659 4.016513 2.090194 26 C 4.702538 8.726206 12.441095 6.559899 7.734980 27 C 4.976473 8.076614 11.085717 4.927053 6.716199 28 C 6.077493 10.003440 13.546880 7.484970 8.757188 29 C 6.293999 9.440124 12.307835 6.097669 7.868104 30 C 6.766618 10.329661 13.491598 7.290765 8.821323 31 C 8.191202 11.720459 14.751662 8.516547 10.059376 32 H 2.768307 2.329923 6.077217 3.305788 4.106430 33 H 3.272561 3.896493 7.442484 2.595914 2.072904 34 H 3.416606 2.314488 6.347778 3.355846 2.059476 35 H 4.387103 4.941331 6.929479 2.535733 5.195846 36 H 4.784282 3.885970 5.443344 3.114813 5.176261 37 H 3.821649 4.587196 7.067396 3.851740 5.940212 38 H 5.206645 4.606651 6.390866 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850436 40 H 6.940889 2.570400 2.609880 5.841366 5.225282 41 H 8.361934 5.195118 2.599135 4.755788 5.451325 42 H 5.869992 3.462482 6.119777 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183111 6.698340 44 H 8.006804 6.393880 7.112855 4.610724 3.131517 45 H 4.433281 8.694706 12.675491 7.051019 7.968226 46 H 4.908832 7.464002 10.167069 4.009219 6.076233 47 H 6.775794 10.857090 14.537811 8.520397 9.655079 48 H 7.117698 9.921636 12.430353 6.258104 8.184010 6 7 8 9 10 6 N 0.000000 7 N 5.090227 0.000000 8 N 6.964226 2.254399 0.000000 9 N 7.613547 10.703621 12.696931 0.000000 10 C 3.234833 2.975869 4.497714 10.392806 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588735 2.428883 3.608839 10.445493 1.547208 13 C 4.674938 3.425752 4.407560 11.835110 1.535057 14 C 3.025090 5.385343 7.024931 10.102409 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524584 4.317595 4.691576 12.934754 2.577534 17 C 5.502847 3.704995 4.720980 12.228992 2.548756 18 C 1.377523 5.990194 7.759629 6.865595 4.443917 19 C 6.854943 5.239806 5.241083 14.231324 3.867771 20 C 6.838026 4.733847 5.264704 13.582219 3.844791 21 C 6.060426 2.199029 1.324460 12.290256 3.602469 22 C 2.315154 6.471049 7.945853 7.773982 4.816206 23 C 7.398526 5.388164 5.486581 14.502760 4.332895 24 C 2.454675 6.708614 8.609462 5.395591 5.555431 25 C 6.400040 1.323738 1.353564 11.740699 4.126173 26 C 3.744736 7.874833 9.663835 4.833288 6.839287 27 C 2.832085 6.533979 8.614487 4.833661 5.624612 28 C 4.879700 8.737876 10.593561 3.511325 7.940691 29 C 4.217400 7.546254 9.641838 3.511309 6.917340 30 C 5.073885 8.595360 10.588065 2.592014 7.979784 31 C 6.468531 9.728592 11.726566 1.163399 9.297894 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971087 2.732558 4.162030 9.472613 2.161034 34 H 4.073249 3.303456 3.919512 11.130257 2.194551 35 H 2.800213 5.292551 7.171690 9.324211 2.831203 36 H 4.064204 5.514765 6.981145 11.070528 2.769908 37 H 3.253515 6.388646 7.984478 10.137283 3.502509 38 H 3.791046 1.918969 4.050318 9.732380 1.934193 39 H 5.277272 3.548287 4.951698 11.529043 2.710643 40 H 7.586062 6.077389 5.799653 15.069925 4.730404 41 H 7.579706 5.307382 5.847980 13.991610 4.714263 42 H 6.414317 3.228223 2.153102 12.899524 4.011331 43 H 3.359212 7.329328 8.687063 7.745219 5.835016 44 H 7.101376 2.103291 2.150387 11.898612 4.960478 45 H 4.108444 8.273272 9.903816 5.634089 7.126644 46 H 2.452417 5.808085 7.969603 5.652280 4.850117 47 H 5.845860 9.678918 11.457225 3.494545 8.916815 48 H 4.846293 7.696511 9.852524 3.494774 7.247760 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458238 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834034 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587006 6.197631 4.757830 2.438891 23 C 5.074063 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582788 7.052455 5.333108 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172392 6.711956 8.344805 6.612004 4.731267 27 C 5.224579 5.847206 7.072570 5.375676 4.124306 28 C 7.364726 7.843507 9.450382 7.687260 5.979219 29 C 6.587304 7.114758 8.343136 6.648667 5.509908 30 C 7.548364 8.024810 9.455166 7.708302 6.310055 31 C 8.922859 9.347704 10.754836 9.014324 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466706 4.151374 2.579911 34 H 2.767852 1.089768 2.829550 4.236449 3.133504 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788215 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607345 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931638 6.400641 5.626442 43 H 4.948404 5.464101 7.199070 5.798116 3.498729 44 H 6.490804 4.461888 5.034048 7.289016 6.983629 45 H 6.359032 6.879091 8.609559 6.922004 4.861907 46 H 4.573185 5.258274 6.231632 4.612156 3.718027 47 H 8.303657 8.740491 10.432163 8.663672 6.875380 48 H 7.050531 7.552770 8.594978 6.975300 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648121 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770291 4.299015 6.832940 4.530034 4.985249 22 C 6.664059 7.300778 1.373746 8.017092 8.567290 23 C 2.368727 2.386296 8.654795 1.387127 1.386289 24 C 7.924211 7.806560 1.470228 9.274903 9.174915 25 C 4.906907 4.337298 7.253847 5.578287 5.069974 26 C 9.134341 9.162823 2.510949 10.499933 10.528430 27 C 8.129773 7.592927 2.482733 9.429853 8.963019 28 C 10.331749 10.158941 3.780362 11.689536 11.537151 29 C 9.451417 8.762183 3.762700 10.734363 10.121738 30 C 10.479803 9.985239 4.273612 11.801957 11.358466 31 C 11.825690 11.203399 5.702207 13.133289 12.566737 32 H 2.738177 3.859478 4.307831 3.970261 4.827054 33 H 4.139902 4.491909 3.634723 5.471532 5.748346 34 H 2.893780 4.122798 4.799489 4.169900 5.117262 35 H 4.547222 3.840708 4.099331 5.565016 4.988874 36 H 3.346745 3.011415 5.347140 4.128571 3.849932 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657949 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699278 4.790502 7.109224 4.386672 5.355548 43 H 7.582529 8.339970 2.220425 8.924873 9.593253 44 H 5.794320 4.888788 7.956045 6.362380 5.528001 45 H 9.254839 9.552136 2.745106 10.623698 10.892636 46 H 7.371363 6.637288 2.671093 8.625675 7.994823 47 H 11.260850 11.187184 4.655543 12.627796 12.564474 48 H 9.793118 8.846762 4.630079 11.020840 10.172420 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 5.063882 8.855661 0.000000 24 C 7.827609 2.538461 9.809946 0.000000 25 C 2.090980 7.665367 5.625300 7.948185 0.000000 26 C 8.869150 3.026384 11.110376 1.403718 9.062890 27 C 7.996299 3.776907 9.773099 1.403218 7.763306 28 C 9.908420 4.409871 12.216132 2.425840 9.888838 29 C 9.132379 4.958866 11.008127 2.426748 8.707855 30 C 10.032648 5.218558 12.175431 2.803577 9.731556 31 C 11.259243 6.623473 13.446251 4.232192 10.808387 32 H 4.945083 4.212170 4.845076 5.688502 6.036411 33 H 3.200938 3.826941 6.131359 4.664266 3.871316 34 H 2.646437 4.615837 5.108658 6.064867 4.137499 35 H 6.403970 4.873247 5.722727 4.902779 6.523930 36 H 6.147268 5.781239 4.315748 6.398497 6.582058 37 H 7.005554 4.632297 5.935099 5.352407 7.591964 38 H 3.674878 5.668585 5.125128 5.630425 3.138569 39 H 4.680241 7.284718 3.372950 7.430686 4.273570 40 H 5.044406 8.517358 2.162736 9.989480 6.329240 41 H 5.767358 9.439580 2.145524 9.847001 5.532921 42 H 1.081130 6.952303 5.157146 8.219120 3.150568 43 H 7.618052 1.080610 9.826927 2.948440 8.470739 44 H 3.136696 8.482506 6.216930 8.509205 1.081487 45 H 9.018299 2.729623 11.352687 2.165551 9.438761 46 H 7.395758 4.042900 8.870582 2.147512 7.057086 47 H 10.758851 5.069039 13.205106 3.408739 10.799490 48 H 9.461138 5.900688 11.162476 3.409931 8.811341 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452758 1.428615 32 H 6.808402 6.143537 8.076899 7.522893 8.394714 33 H 5.737293 4.985671 6.842654 6.223783 7.057517 34 H 7.087449 6.531956 8.309358 7.839561 8.647154 35 H 6.243197 4.689279 7.183876 5.876920 7.031765 36 H 7.694163 6.366683 8.754320 7.608202 8.721879 37 H 6.515624 5.540889 7.612554 6.793055 7.738466 38 H 6.950322 5.295596 7.808298 6.372781 7.561271 39 H 8.816596 7.037909 9.704908 8.114778 9.397447 40 H 11.155678 10.252737 12.394144 11.584668 12.596346 41 H 11.226109 9.504225 12.161909 10.585111 11.875159 42 H 9.192575 8.547939 10.312004 9.739859 10.566367 43 H 2.918971 4.322934 4.254899 5.323124 5.299479 44 H 9.622571 8.174503 10.336527 8.997564 10.053718 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375618 3.252962 0.000000 34 H 10.008967 2.605516 1.778923 0.000000 35 H 8.273448 3.059628 4.266716 4.747886 0.000000 36 H 10.001524 2.495852 4.718873 4.526875 1.776025 37 H 9.047419 2.476030 4.855839 4.878031 1.774296 38 H 8.729632 4.034592 2.598106 3.460081 3.490686 39 H 10.546901 4.319926 4.529530 4.581903 3.540352 40 H 13.954412 4.494530 6.149403 4.651211 6.434444 41 H 13.020485 5.807068 6.601174 6.116758 5.550741 42 H 11.839079 4.907538 3.584445 2.546366 6.838152 43 H 6.633714 5.144525 4.666052 5.396515 5.930006 44 H 11.033584 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840285 5.920940 7.093394 6.713298 46 H 4.596591 5.578249 4.518425 6.038714 3.823343 47 H 2.676191 8.953780 7.720550 9.141082 8.206113 48 H 2.676153 8.052317 6.726609 8.371761 6.088306 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822067 0.000000 39 H 3.174312 4.711905 2.413978 0.000000 40 H 4.929042 6.135530 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410180 7.181038 4.505612 5.348152 4.682230 43 H 6.816209 5.593052 6.662767 8.345203 9.357187 44 H 7.267648 8.338406 3.663385 4.659116 7.148414 45 H 8.007966 6.736551 7.464791 9.317942 11.190510 46 H 5.532277 4.920615 4.403329 6.025971 9.500964 47 H 9.741782 8.530463 8.831882 10.759927 13.294367 48 H 7.851346 7.199999 6.471311 8.093519 11.928968 41 42 43 44 45 41 H 0.000000 42 H 6.227506 0.000000 43 H 10.484703 7.616175 0.000000 44 H 5.801614 4.167719 9.289884 0.000000 45 H 11.662318 9.219410 2.255159 10.080947 0.000000 46 H 8.488821 8.010578 4.795826 7.443559 4.298394 47 H 13.211278 11.115144 4.702440 11.253978 2.452106 48 H 10.531206 10.157131 6.345176 8.983146 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711891128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1525. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2437 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1525. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2531 2037. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001577 -0.000001066 2 9 -0.000000029 -0.000000399 -0.000000392 3 9 -0.000000373 0.000001978 -0.000000059 4 8 -0.000000061 0.000000819 0.000000306 5 7 0.000000511 -0.000000192 0.000001290 6 7 -0.000000086 -0.000000395 -0.000000639 7 7 0.000000354 0.000000461 0.000001772 8 7 0.000000713 0.000000132 0.000002316 9 7 0.000000114 -0.000000540 0.000000059 10 6 -0.000000024 0.000000326 0.000000026 11 6 -0.000000198 -0.000000003 -0.000000773 12 6 0.000000223 -0.000000384 0.000000581 13 6 -0.000000116 0.000000764 0.000000009 14 6 -0.000000486 0.000000676 -0.000001309 15 6 -0.000000135 -0.000000584 -0.000000800 16 6 -0.000000149 0.000000373 -0.000000179 17 6 -0.000000275 0.000001563 0.000000157 18 6 0.000000008 -0.000001060 -0.000000681 19 6 -0.000000232 0.000000779 -0.000000253 20 6 -0.000000325 0.000001979 0.000000198 21 6 0.000000485 -0.000000291 0.000001764 22 6 0.000000083 -0.000001735 -0.000000964 23 6 -0.000000297 0.000001595 -0.000000069 24 6 -0.000000011 -0.000000965 -0.000000568 25 6 0.000000485 0.000000521 0.000002500 26 6 0.000000141 -0.000001590 -0.000000663 27 6 -0.000000036 -0.000000205 -0.000000295 28 6 0.000000146 -0.000001489 -0.000000515 29 6 -0.000000037 -0.000000105 -0.000000121 30 6 0.000000061 -0.000000752 -0.000000218 31 6 0.000000136 -0.000000620 -0.000000094 32 1 -0.000000227 -0.000000321 -0.000001027 33 1 0.000000305 -0.000000658 0.000000638 34 1 0.000000241 -0.000000843 0.000000376 35 1 -0.000000483 0.000001008 -0.000001105 36 1 -0.000000575 0.000001090 -0.000001336 37 1 -0.000000605 0.000000453 -0.000001907 38 1 0.000000068 0.000000870 0.000000885 39 1 -0.000000246 0.000001867 0.000000372 40 1 -0.000000199 0.000000467 -0.000000411 41 1 -0.000000395 0.000002612 0.000000341 42 1 0.000000553 -0.000000813 0.000001586 43 1 0.000000155 -0.000002335 -0.000001032 44 1 0.000000610 0.000000926 0.000002892 45 1 0.000000162 -0.000002171 -0.000000881 46 1 -0.000000102 0.000000274 -0.000000192 47 1 0.000000204 -0.000001980 -0.000000602 48 1 -0.000000067 0.000000473 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002892 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000017 Search for a local minimum. Step number 71 out of a maximum of 288 All quantities 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 71 DE= -7.28D-12 DEPred=-4.10D-11 R= 1.78D-01 Trust test= 1.78D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00106 0.00206 0.00289 0.00338 0.00505 Eigenvalues --- 0.00621 0.00936 0.01247 0.01497 0.01544 Eigenvalues --- 0.01768 0.01835 0.01959 0.02035 0.02053 Eigenvalues --- 0.02117 0.02125 0.02159 0.02168 0.02172 Eigenvalues --- 0.02185 0.02190 0.02201 0.02216 0.02230 Eigenvalues --- 0.02238 0.02263 0.02270 0.02284 0.02460 Eigenvalues --- 0.02500 0.02787 0.02921 0.04151 0.04592 Eigenvalues --- 0.04852 0.04938 0.05389 0.05476 0.05569 Eigenvalues --- 0.05617 0.05763 0.06386 0.06768 0.07237 Eigenvalues --- 0.07502 0.08523 0.08630 0.09598 0.12468 Eigenvalues --- 0.15274 0.15322 0.15789 0.15992 0.15997 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16014 0.16022 0.16072 0.16616 0.17661 Eigenvalues --- 0.18245 0.19902 0.20681 0.22055 0.22339 Eigenvalues --- 0.22960 0.23175 0.23425 0.23512 0.23620 Eigenvalues --- 0.23996 0.24238 0.24610 0.24827 0.24968 Eigenvalues --- 0.25046 0.25072 0.25254 0.25461 0.25809 Eigenvalues --- 0.26181 0.27456 0.28539 0.29585 0.30547 Eigenvalues --- 0.31799 0.32512 0.33743 0.34454 0.34468 Eigenvalues --- 0.34635 0.34693 0.34879 0.34961 0.35376 Eigenvalues --- 0.35416 0.35434 0.35462 0.35500 0.35561 Eigenvalues --- 0.35585 0.35730 0.35817 0.35859 0.35902 Eigenvalues --- 0.36062 0.41306 0.41600 0.42070 0.42239 Eigenvalues --- 0.43164 0.44182 0.45127 0.45201 0.46313 Eigenvalues --- 0.46548 0.47075 0.47197 0.47477 0.47780 Eigenvalues --- 0.47951 0.48137 0.48890 0.49348 0.51841 Eigenvalues --- 0.53562 0.54574 0.55171 0.56995 0.58419 Eigenvalues --- 0.61349 0.63687 1.25614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.09589444D-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: 0.81320 0.18680 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 -0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 -0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 0.00000 -0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 -0.00000 0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 0.00000 -0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 -0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 -0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 0.00000 0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 -0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 0.00000 2.04864 R47 2.65178 0.00000 -0.00000 0.00000 0.00000 2.65178 R48 2.04985 -0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 -0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 -0.00000 0.00000 0.00000 1.95691 A7 1.79345 0.00000 0.00000 -0.00000 0.00000 1.79345 A8 1.79177 0.00000 -0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 -0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 -0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 -0.00000 0.00000 0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 -0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 0.00000 1.92548 A15 1.94227 -0.00000 -0.00000 0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 -0.00000 0.00000 0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 -0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 -0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 -0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 -0.00000 0.00000 0.00000 2.10610 A29 2.02909 -0.00000 -0.00000 0.00000 -0.00000 2.02909 A30 1.92604 -0.00000 -0.00000 0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 -0.00000 0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 0.00000 1.91991 A33 1.89927 -0.00000 -0.00000 0.00000 -0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 -0.00000 -0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 -0.00000 0.00000 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2.14416 -0.00000 -0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 0.00000 -0.00000 0.00000 -0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 -0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 -0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 -0.00000 0.00000 0.00000 2.12926 A63 2.12519 0.00000 -0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 0.00000 -0.00000 0.00000 0.00000 2.00203 A67 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 -0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 -0.00000 0.00000 -0.00000 2.10989 A70 2.10173 -0.00000 -0.00000 0.00000 -0.00000 2.10173 A71 2.07155 0.00000 0.00000 -0.00000 0.00000 2.07155 A72 2.11072 0.00000 -0.00000 0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 -0.00000 0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 -0.00000 0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09964 -0.00000 0.00000 -0.00000 0.00000 2.09964 A80 2.09305 -0.00000 -0.00000 0.00000 -0.00000 2.09305 A81 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 0.00000 -0.00000 0.00000 0.00000 2.09502 A83 2.09616 -0.00000 -0.00000 0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 -0.00000 0.00000 3.14178 A85 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 -0.00000 0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 -0.00000 0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 -0.00000 -0.00000 -0.00000 3.13416 D5 -2.80321 -0.00000 -0.00000 0.00000 -0.00000 -2.80321 D6 -0.72353 0.00000 -0.00000 0.00000 -0.00000 -0.72353 D7 1.39832 0.00000 -0.00000 0.00000 -0.00000 1.39832 D8 3.11056 0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 0.00000 -0.00000 0.00000 0.00000 -0.00062 D10 -0.98617 0.00000 0.00000 -0.00000 0.00000 -0.98617 D11 1.10084 0.00000 0.00000 -0.00000 0.00000 1.10084 D12 -3.12433 0.00000 0.00000 -0.00000 0.00000 -3.12433 D13 2.11781 0.00000 0.00000 -0.00000 0.00000 2.11781 D14 -2.07837 -0.00000 0.00000 -0.00000 0.00000 -2.07837 D15 -0.02035 0.00000 0.00000 -0.00000 0.00000 -0.02035 D16 -0.00451 -0.00000 0.00000 -0.00000 -0.00000 -0.00451 D17 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D18 -3.11163 -0.00000 -0.00000 -0.00000 -0.00000 -3.11163 D19 0.03714 0.00000 -0.00000 0.00000 -0.00000 0.03714 D20 -0.00776 0.00000 0.00000 -0.00000 0.00000 -0.00776 D21 -3.11986 0.00000 0.00000 -0.00000 0.00000 -3.11986 D22 0.00455 0.00000 -0.00000 0.00000 -0.00000 0.00455 D23 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D24 0.00561 0.00000 0.00000 -0.00000 0.00000 0.00561 D25 -3.14078 -0.00000 0.00000 -0.00000 0.00000 -3.14078 D26 0.00736 0.00000 -0.00000 0.00000 0.00000 0.00736 D27 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 -0.00823 -0.00000 -0.00000 0.00000 -0.00000 -0.00823 D29 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D30 -0.92512 0.00000 0.00000 -0.00000 0.00000 -0.92511 D31 1.24543 0.00000 0.00000 0.00000 0.00000 1.24543 D32 -2.98993 0.00000 0.00000 0.00000 0.00000 -2.98993 D33 -2.99522 0.00000 0.00000 -0.00000 0.00000 -2.99522 D34 -0.82468 0.00000 0.00000 -0.00000 0.00000 -0.82467 D35 1.22314 0.00000 0.00000 -0.00000 0.00000 1.22315 D36 1.17134 0.00000 0.00000 0.00000 0.00000 1.17134 D37 -2.94130 -0.00000 0.00000 0.00000 0.00000 -2.94129 D38 -0.89348 0.00000 0.00000 0.00000 0.00000 -0.89347 D39 1.15900 -0.00000 -0.00000 -0.00000 -0.00000 1.15900 D40 -0.92547 0.00000 -0.00000 -0.00000 -0.00000 -0.92547 D41 -3.02598 -0.00000 -0.00000 -0.00000 -0.00000 -3.02598 D42 -3.07281 -0.00000 -0.00000 -0.00000 -0.00000 -3.07281 D43 1.12590 -0.00000 -0.00000 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D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 -0.00000 -0.00000 0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D124 -0.00087 0.00000 -0.00000 0.00000 -0.00000 -0.00087 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 0.000007 0.000004 NO Predicted change in Energy=-1.879434D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595311 2.560098 2 9 0 -3.572668 -1.272248 1.666719 3 9 0 -6.950210 -1.307321 -1.571063 4 8 0 -0.926174 0.488279 -1.189497 5 7 0 -2.337237 2.045234 0.855954 6 7 0 1.552295 -0.731095 0.280557 7 7 0 -2.056178 2.825212 -0.211363 8 7 0 -3.813773 3.660747 0.926643 9 7 0 8.536328 1.812231 -1.368950 10 6 0 -1.598767 -0.113593 -0.111403 11 6 0 -0.842051 -1.436835 0.230534 12 6 0 -1.565808 0.843144 1.104089 13 6 0 -3.049143 -0.441386 -0.492667 14 6 0 -0.675956 -2.318606 -1.010136 15 6 0 0.497080 -1.198524 0.876669 16 6 0 -3.964459 -0.998942 0.401765 17 6 0 -3.519977 -0.193057 -1.784363 18 6 0 2.634596 -0.650799 1.128936 19 6 0 -5.275870 -1.299027 0.071131 20 6 0 -4.827800 -0.476998 -2.166569 21 6 0 -3.386763 2.555521 1.518533 22 6 0 2.388949 -1.078357 2.411134 23 6 0 -5.685242 -1.026162 -1.225819 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971891 3.777370 -0.126813 26 6 0 5.071613 -0.109711 1.399183 27 6 0 3.974862 0.359455 -0.700555 28 6 0 6.261752 0.388690 0.895832 29 6 0 5.160098 0.859926 -1.215731 30 6 0 6.313193 0.878185 -0.418282 31 6 0 7.538587 1.392832 -0.942200 32 1 0 -1.464043 -1.965963 0.958903 33 1 0 -0.528798 1.131598 1.293848 34 1 0 -1.974401 0.369042 1.996206 35 1 0 -0.042109 -1.822177 -1.746416 36 1 0 -1.646871 -2.529402 -1.465636 37 1 0 -0.212393 -3.269227 -0.733905 38 1 0 -1.187104 1.430075 -1.201689 39 1 0 -2.826935 0.228597 -2.503493 40 1 0 -5.949626 -1.729858 0.802072 41 1 0 -5.179907 -0.279709 -3.172795 42 1 0 -3.793308 2.101927 2.411739 43 1 0 3.058311 -1.114291 3.258708 44 1 0 -3.024260 4.579912 -0.849862 45 1 0 5.054346 -0.489724 2.415197 46 1 0 3.078594 0.343230 -1.310226 47 1 0 7.153843 0.399483 1.512842 48 1 0 5.198788 1.238042 -2.231842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610432 4.273331 6.297522 0.000000 5 N 5.076687 3.631710 6.197544 2.932419 0.000000 6 N 2.562273 5.336622 8.720844 3.129016 4.813268 7 N 5.930689 4.755640 6.548142 2.773971 1.351490 8 N 7.158666 4.994025 6.384158 4.783391 2.189758 9 N 9.352237 12.859124 15.798902 9.556358 11.101302 10 C 3.861748 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673157 2.969667 6.385352 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916997 14 C 3.916886 4.080607 6.379937 2.823718 5.028443 15 C 1.749970 4.146379 7.839985 3.023244 4.307639 16 C 5.231485 1.352149 3.591915 3.738331 3.481544 17 C 6.260155 3.616268 3.612973 2.746981 3.657881 18 C 2.537916 6.261432 9.979454 4.399058 5.662352 19 C 6.538939 2.333992 2.345268 4.868624 4.520574 20 C 7.406453 4.111189 2.355565 4.136317 4.658348 21 C 5.961513 3.835145 6.096335 4.202549 1.341979 22 C 1.712090 6.011042 10.155304 5.138962 5.874712 23 C 7.499629 3.590308 1.341039 4.994355 4.997639 24 C 3.978994 7.641530 11.139098 5.197337 6.619282 25 C 7.073822 5.392248 6.615661 4.016513 2.090194 26 C 4.702538 8.726205 12.441095 6.559901 7.734982 27 C 4.976473 8.076611 11.085716 4.927048 6.716187 28 C 6.077492 10.003439 13.546880 7.484971 8.757188 29 C 6.293999 9.440120 12.307834 6.097664 7.868092 30 C 6.766618 10.329658 13.491597 7.290764 8.821317 31 C 8.191202 11.720456 14.751662 8.516546 10.059369 32 H 2.768307 2.329923 6.077216 3.305788 4.106430 33 H 3.272563 3.896492 7.442484 2.595914 2.072904 34 H 3.416608 2.314488 6.347778 3.355846 2.059477 35 H 4.387102 4.941332 6.929479 2.535733 5.195846 36 H 4.784281 3.885971 5.443344 3.114812 5.176261 37 H 3.821646 4.587196 7.067396 3.851740 5.940212 38 H 5.206648 4.606651 6.390865 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850437 40 H 6.940888 2.570400 2.609880 5.841366 5.225282 41 H 8.361934 5.195118 2.599135 4.755789 5.451326 42 H 5.869994 3.462484 6.119781 4.877829 2.131624 43 H 2.446471 6.821236 11.114605 6.183112 6.698340 44 H 8.006807 6.393880 7.112856 4.610724 3.131517 45 H 4.433280 8.694707 12.675492 7.051023 7.968234 46 H 4.908832 7.463997 10.167067 4.009211 6.076214 47 H 6.775794 10.857090 14.537812 8.520399 9.655082 48 H 7.117698 9.921631 12.430352 6.258098 8.183992 6 7 8 9 10 6 N 0.000000 7 N 5.090225 0.000000 8 N 6.964223 2.254399 0.000000 9 N 7.613547 10.703612 12.696919 0.000000 10 C 3.234832 2.975869 4.497715 10.392804 0.000000 11 C 2.496691 4.453586 5.941468 10.053296 1.562213 12 C 3.588732 2.428883 3.608840 10.445487 1.547208 13 C 4.674937 3.425752 4.407561 11.835108 1.535057 14 C 3.025091 5.385343 7.024932 10.102412 2.553699 15 C 1.298968 4.888088 6.496035 8.873385 2.558503 16 C 5.524583 4.317594 4.691578 12.934752 2.577534 17 C 5.502847 3.704995 4.720983 12.228992 2.548756 18 C 1.377523 5.990193 7.759627 6.865595 4.443916 19 C 6.854943 5.239806 5.241086 14.231323 3.867771 20 C 6.838026 4.733848 5.264708 13.582219 3.844791 21 C 6.060423 2.199029 1.324460 12.290246 3.602470 22 C 2.315154 6.471051 7.945853 7.773982 4.816206 23 C 7.398526 5.388164 5.486584 14.502759 4.332895 24 C 2.454675 6.708611 8.609457 5.395591 5.555430 25 C 6.400037 1.323738 1.353564 11.740689 4.126173 26 C 3.744735 7.874836 9.663837 4.833288 6.839288 27 C 2.832086 6.533966 8.614472 4.833662 5.624608 28 C 4.879700 8.737876 10.593560 3.511325 7.940691 29 C 4.217400 7.546240 9.641822 3.511309 6.917336 30 C 5.073885 8.595354 10.588056 2.592014 7.979782 31 C 6.468531 9.728585 11.726555 1.163399 9.297892 32 H 3.329167 4.967445 6.097716 10.940799 2.143590 33 H 2.971084 2.732559 4.162030 9.472606 2.161034 34 H 4.073247 3.303456 3.919512 11.130251 2.194551 35 H 2.800215 5.292551 7.171691 9.324214 2.831203 36 H 4.064205 5.514764 6.981146 11.070531 2.769908 37 H 3.253517 6.388645 7.984479 10.137289 3.502509 38 H 3.791045 1.918969 4.050319 9.732376 1.934193 39 H 5.277272 3.548287 4.951701 11.529042 2.710643 40 H 7.586062 6.077388 5.799655 15.069923 4.730404 41 H 7.579706 5.307382 5.847984 13.991611 4.714263 42 H 6.414314 3.228223 2.153102 12.899513 4.011332 43 H 3.359212 7.329330 8.687063 7.745218 5.835017 44 H 7.101373 2.103291 2.150387 11.898601 4.960478 45 H 4.108444 8.273281 9.903825 5.634089 7.126647 46 H 2.452418 5.808065 7.969581 5.652280 4.850110 47 H 5.845860 9.678922 11.457229 3.494545 8.916816 48 H 4.846293 7.696492 9.852502 3.494774 7.247754 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069812 0.000000 15 C 1.505841 2.911294 3.876085 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814345 4.491180 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458236 5.914248 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834034 5.829746 20 C 4.749061 4.804224 2.442711 4.686861 6.175455 21 C 4.906466 2.533748 3.624964 6.123704 5.439585 22 C 3.914446 4.587007 6.197631 4.757830 2.438891 23 C 5.074063 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582785 7.052454 5.333109 3.584987 25 C 5.643744 3.478775 4.235295 6.573621 6.148192 26 C 6.172392 6.711957 8.344806 6.612003 4.731267 27 C 5.224580 5.847197 7.072567 5.375681 4.124306 28 C 7.364726 7.843506 9.450382 7.687259 5.979219 29 C 6.587305 7.114749 8.343133 6.648673 5.509908 30 C 7.548364 8.024805 9.455165 7.708305 6.310055 31 C 8.922859 9.347698 10.754834 9.014327 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466706 4.151374 2.579910 34 H 2.767852 1.089768 2.829550 4.236449 3.133504 35 H 2.167194 4.189388 3.538464 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703355 4.012733 1.093103 2.717557 38 H 3.223275 2.409257 2.733545 3.788215 3.750412 39 H 3.766740 3.870757 2.131121 3.653090 4.950884 40 H 5.147800 5.092094 3.427727 5.607345 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098079 2.873367 3.931640 6.400642 5.626442 43 H 4.948404 5.464102 7.199070 5.798116 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359031 6.879097 8.609561 6.921999 4.861907 46 H 4.573186 5.258260 6.231627 4.612165 3.718028 47 H 8.303656 8.740494 10.432164 8.663670 6.875379 48 H 7.050532 7.552757 8.594974 6.975308 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648121 6.824632 0.000000 19 C 1.385340 2.783735 8.007160 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770293 4.299017 6.832938 4.530037 4.985252 22 C 6.664058 7.300778 1.373746 8.017092 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924210 7.806559 1.470228 9.274902 9.174915 25 C 4.906908 4.337299 7.253846 5.578289 5.069976 26 C 9.134341 9.162824 2.510949 10.499933 10.528431 27 C 8.129771 7.592926 2.482733 9.429851 8.963018 28 C 10.331749 10.158942 3.780362 11.689535 11.537152 29 C 9.451414 8.762181 3.762700 10.734361 10.121737 30 C 10.479801 9.985238 4.273612 11.801956 11.358466 31 C 11.825688 11.203398 5.702207 13.133288 12.566737 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139901 4.491909 3.634721 5.471532 5.748346 34 H 2.893779 4.122798 4.799488 4.169900 5.117261 35 H 4.547223 3.840709 4.099332 5.565017 4.988875 36 H 3.346746 3.011415 5.347140 4.128572 3.849931 37 H 4.530115 4.637499 4.293214 5.492592 5.581312 38 H 4.023045 2.901097 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657949 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699281 4.790504 7.109221 4.386676 5.355551 43 H 7.582528 8.339971 2.220425 8.924872 9.593253 44 H 5.794321 4.888789 7.956043 6.362381 5.528003 45 H 9.254840 9.552138 2.745106 10.623699 10.892637 46 H 7.371359 6.637285 2.671094 8.625672 7.994820 47 H 11.260850 11.187185 4.655543 12.627796 12.564476 48 H 9.793114 8.846760 4.630079 11.020837 10.172418 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 5.063885 8.855660 0.000000 24 C 7.827605 2.538461 9.809946 0.000000 25 C 2.090980 7.665368 5.625301 7.948181 0.000000 26 C 8.869151 3.026385 11.110376 1.403718 9.062893 27 C 7.996285 3.776907 9.773098 1.403218 7.763292 28 C 9.908419 4.409871 12.216132 2.425840 9.888838 29 C 9.132364 4.958866 11.008126 2.426748 8.707839 30 C 10.032640 5.218557 12.175431 2.803577 9.731548 31 C 11.259234 6.623473 13.446250 4.232192 10.808378 32 H 4.945084 4.212169 4.845076 5.688502 6.036411 33 H 3.200938 3.826941 6.131360 4.664262 3.871316 34 H 2.646437 4.615837 5.108658 6.064864 4.137499 35 H 6.403971 4.873246 5.722728 4.902780 6.523931 36 H 6.147270 5.781238 4.315748 6.398499 6.582059 37 H 7.005555 4.632296 5.935099 5.352410 7.591965 38 H 3.674879 5.668587 5.125127 5.630424 3.138569 39 H 4.680243 7.284719 3.372950 7.430687 4.273572 40 H 5.044408 8.517357 2.162736 9.989479 6.329241 41 H 5.767361 9.439581 2.145524 9.847002 5.532923 42 H 1.081130 6.952302 5.157149 8.219115 3.150568 43 H 7.618052 1.080610 9.826926 2.948439 8.470740 44 H 3.136696 8.482507 6.216931 8.509201 1.081487 45 H 9.018307 2.729624 11.352688 2.165551 9.438771 46 H 7.395739 4.042900 8.870579 2.147512 7.057064 47 H 10.758853 5.069039 13.205107 3.408739 10.799495 48 H 9.461118 5.900688 11.162474 3.409931 8.811319 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522893 8.394714 33 H 5.737295 4.985660 6.842653 6.223771 7.057511 34 H 7.087450 6.531947 8.309358 7.839552 8.647150 35 H 6.243195 4.689285 7.183876 5.876926 7.031768 36 H 7.694161 6.366688 8.754320 7.608207 8.721882 37 H 6.515622 5.540898 7.612553 6.793064 7.738471 38 H 6.950325 5.295588 7.808300 6.372774 7.561268 39 H 8.816597 7.037907 9.704910 8.114776 9.397447 40 H 11.155677 10.252735 12.394144 11.584665 12.596345 41 H 11.226110 9.504225 12.161910 10.585111 11.875160 42 H 9.192575 8.547926 10.312002 9.739845 10.566358 43 H 2.918972 4.322933 4.254899 5.323123 5.299478 44 H 9.622574 8.174488 10.336528 8.997548 10.053710 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375611 3.252962 0.000000 34 H 10.008962 2.605516 1.778923 0.000000 35 H 8.273451 3.059628 4.266716 4.747885 0.000000 36 H 10.001527 2.495852 4.718873 4.526876 1.776025 37 H 9.047424 2.476030 4.855838 4.878031 1.774296 38 H 8.729629 4.034592 2.598107 3.460081 3.490686 39 H 10.546901 4.319925 4.529530 4.581903 3.540353 40 H 13.954411 4.494530 6.149402 4.651210 6.434445 41 H 13.020485 5.807067 6.601175 6.116758 5.550742 42 H 11.839070 4.907539 3.584444 2.546366 6.838153 43 H 6.633714 5.144525 4.666052 5.396515 5.930006 44 H 11.033574 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840283 5.920947 7.093400 6.713293 46 H 4.596591 5.578250 4.518407 6.038701 3.823354 47 H 2.676191 8.953779 7.720553 9.141084 8.206111 48 H 2.676153 8.052318 6.726594 8.371750 6.088315 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822067 0.000000 39 H 3.174312 4.711904 2.413978 0.000000 40 H 4.929044 6.135530 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410182 7.181039 4.505612 5.348154 4.682234 43 H 6.816209 5.593051 6.662769 8.345204 9.357186 44 H 7.267649 8.338407 3.663385 4.659118 7.148415 45 H 8.007962 6.736544 7.464797 9.317944 11.190510 46 H 5.532286 4.920629 4.403316 6.025968 9.500961 47 H 9.741780 8.530460 8.831886 10.759929 13.294367 48 H 7.851354 7.200012 6.471299 8.093516 11.928965 41 42 43 44 45 41 H 0.000000 42 H 6.227509 0.000000 43 H 10.484703 7.616173 0.000000 44 H 5.801616 4.167719 9.289885 0.000000 45 H 11.662320 9.219417 2.255161 10.080957 0.000000 46 H 8.488819 8.010560 4.795825 7.443536 4.298394 47 H 13.211279 11.115145 4.702440 11.253984 2.452106 48 H 10.531205 10.157112 6.345175 8.983123 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8712474901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 105. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2025 888. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3346 2768. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000045 -0.000001575 -0.000001004 2 9 -0.000000046 -0.000000407 -0.000000393 3 9 -0.000000415 0.000001966 -0.000000066 4 8 -0.000000081 0.000000837 0.000000330 5 7 0.000000653 -0.000000181 0.000001104 6 7 -0.000000050 -0.000000378 -0.000000686 7 7 0.000000269 0.000000481 0.000001903 8 7 0.000000661 0.000000246 0.000002200 9 7 0.000000162 -0.000000535 0.000000037 10 6 -0.000000071 0.000000342 0.000000010 11 6 -0.000000241 0.000000003 -0.000000814 12 6 0.000000181 -0.000000319 0.000000599 13 6 -0.000000154 0.000000765 -0.000000062 14 6 -0.000000489 0.000000665 -0.000001326 15 6 -0.000000059 -0.000000570 -0.000000806 16 6 -0.000000058 0.000000400 -0.000000187 17 6 -0.000000264 0.000001560 0.000000215 18 6 -0.000000140 -0.000001126 -0.000000615 19 6 -0.000000246 0.000000753 -0.000000205 20 6 -0.000000265 0.000002000 0.000000201 21 6 0.000000497 -0.000000375 0.000001840 22 6 0.000000079 -0.000001732 -0.000000961 23 6 -0.000000298 0.000001610 -0.000000127 24 6 -0.000000090 -0.000000977 -0.000000574 25 6 0.000000564 0.000000429 0.000002508 26 6 0.000000338 -0.000001530 -0.000000599 27 6 0.000000026 -0.000000156 -0.000000456 28 6 0.000000200 -0.000001350 -0.000000781 29 6 0.000000215 -0.000000118 0.000000004 30 6 0.000000138 -0.000000734 -0.000000226 31 6 -0.000000240 -0.000000767 0.000000065 32 1 -0.000000230 -0.000000329 -0.000001018 33 1 0.000000304 -0.000000659 0.000000640 34 1 0.000000246 -0.000000854 0.000000378 35 1 -0.000000479 0.000001015 -0.000001103 36 1 -0.000000569 0.000001095 -0.000001328 37 1 -0.000000599 0.000000448 -0.000001900 38 1 0.000000085 0.000000845 0.000000894 39 1 -0.000000264 0.000001861 0.000000391 40 1 -0.000000213 0.000000454 -0.000000400 41 1 -0.000000403 0.000002612 0.000000346 42 1 0.000000518 -0.000000842 0.000001642 43 1 0.000000143 -0.000002335 -0.000001043 44 1 0.000000604 0.000000933 0.000002896 45 1 0.000000132 -0.000002162 -0.000000838 46 1 -0.000000129 0.000000239 -0.000000195 47 1 0.000000126 -0.000001971 -0.000000602 48 1 -0.000000093 0.000000420 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002896 RMS 0.000000897 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 0.000000053 Search for a local minimum. Step number 72 out of a maximum of 288 All quantities 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 72 DE= -2.59D-11 DEPred=-1.88D-12 R= 1.38D+01 Trust test= 1.38D+01 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00108 0.00219 0.00291 0.00336 0.00502 Eigenvalues --- 0.00625 0.00939 0.01254 0.01497 0.01544 Eigenvalues --- 0.01769 0.01835 0.01959 0.02035 0.02052 Eigenvalues --- 0.02117 0.02125 0.02158 0.02168 0.02173 Eigenvalues --- 0.02185 0.02189 0.02201 0.02216 0.02230 Eigenvalues --- 0.02238 0.02263 0.02270 0.02283 0.02460 Eigenvalues --- 0.02500 0.02790 0.02924 0.04150 0.04573 Eigenvalues --- 0.04837 0.04937 0.05371 0.05464 0.05563 Eigenvalues --- 0.05610 0.05763 0.06371 0.06781 0.07236 Eigenvalues --- 0.07489 0.08528 0.08622 0.09601 0.12438 Eigenvalues --- 0.15171 0.15306 0.15786 0.15992 0.15996 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16013 Eigenvalues --- 0.16014 0.16022 0.16065 0.16597 0.17663 Eigenvalues --- 0.18200 0.19858 0.20776 0.22052 0.22323 Eigenvalues --- 0.22958 0.23162 0.23380 0.23508 0.23559 Eigenvalues --- 0.23994 0.24221 0.24612 0.24803 0.24971 Eigenvalues --- 0.25044 0.25079 0.25252 0.25454 0.25809 Eigenvalues --- 0.26112 0.27435 0.28538 0.29562 0.30545 Eigenvalues --- 0.31815 0.32520 0.33742 0.34453 0.34469 Eigenvalues --- 0.34630 0.34679 0.34859 0.34958 0.35380 Eigenvalues --- 0.35417 0.35434 0.35463 0.35500 0.35562 Eigenvalues --- 0.35585 0.35736 0.35818 0.35853 0.35907 Eigenvalues --- 0.36050 0.41308 0.41638 0.42082 0.42240 Eigenvalues --- 0.43148 0.44188 0.45128 0.45196 0.46323 Eigenvalues --- 0.46547 0.47081 0.47192 0.47483 0.47788 Eigenvalues --- 0.47952 0.48138 0.48892 0.49326 0.51827 Eigenvalues --- 0.53576 0.54564 0.55163 0.56996 0.58419 Eigenvalues --- 0.61340 0.63697 1.25615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.85160698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08439052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95216 R17 2.92380 0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09793 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 0.00000 0.00000 -0.00000 -0.00000 1.87689 A24 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 -0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 -0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 -0.00000 0.00000 -0.00000 -0.00000 2.10571 A59 2.25449 0.00000 0.00000 0.00000 0.00000 2.25450 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 0.00000 0.00000 0.00000 0.00000 2.12519 A64 2.08611 0.00000 0.00000 -0.00000 -0.00000 2.08611 A65 2.07189 -0.00000 0.00000 -0.00000 -0.00000 2.07189 A66 2.00203 0.00000 0.00000 0.00000 0.00000 2.00203 A67 2.12300 -0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 -0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10173 -0.00000 0.00000 0.00000 0.00000 2.10173 A71 2.07155 0.00000 0.00000 -0.00000 -0.00000 2.07155 A72 2.11072 -0.00000 0.00000 0.00000 0.00000 2.11072 A73 2.07413 -0.00000 0.00000 -0.00000 -0.00000 2.07413 A74 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A75 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A76 2.09851 -0.00000 0.00000 -0.00000 -0.00000 2.09851 A77 2.09331 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0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000470 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-3.226840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763579 -1.595279 2.560099 2 9 0 -3.572673 -1.272282 1.666696 3 9 0 -6.950194 -1.307322 -1.571109 4 8 0 -0.926174 0.488315 -1.189472 5 7 0 -2.337264 2.045224 0.855997 6 7 0 1.552302 -0.731092 0.280550 7 7 0 -2.056207 2.825222 -0.211307 8 7 0 -3.813807 3.660730 0.926710 9 7 0 8.536353 1.812156 -1.368988 10 6 0 -1.598771 -0.113581 -0.111392 11 6 0 -0.842047 -1.436823 0.230528 12 6 0 -1.565827 0.843136 1.104116 13 6 0 -3.049141 -0.441378 -0.492671 14 6 0 -0.675946 -2.318576 -1.010154 15 6 0 0.497084 -1.198512 0.876665 16 6 0 -3.964459 -0.998956 0.401744 17 6 0 -3.519969 -0.193029 -1.784366 18 6 0 2.634598 -0.650785 1.128933 19 6 0 -5.275865 -1.299045 0.071096 20 6 0 -4.827787 -0.476973 -2.166586 21 6 0 -3.386794 2.555496 1.518582 22 6 0 2.388947 -1.078326 2.411135 23 6 0 -5.685231 -1.026160 -1.225852 24 6 0 3.909280 -0.131162 0.612454 25 6 0 -2.971924 3.777374 -0.126743 26 6 0 5.071591 -0.109598 1.399215 27 6 0 3.974902 0.359328 -0.700609 28 6 0 6.261735 0.388784 0.895856 29 6 0 5.160143 0.859778 -1.215793 30 6 0 6.313210 0.878147 -0.418306 31 6 0 7.538608 1.392773 -0.942232 32 1 0 -1.464036 -1.965964 0.958890 33 1 0 -0.528821 1.131595 1.293887 34 1 0 -1.974423 0.369016 1.996222 35 1 0 -0.042102 -1.822134 -1.746427 36 1 0 -1.646860 -2.529372 -1.465658 37 1 0 -0.212378 -3.269199 -0.733937 38 1 0 -1.187114 1.430109 -1.201651 39 1 0 -2.826925 0.228644 -2.503484 40 1 0 -5.949623 -1.729894 0.802025 41 1 0 -5.179889 -0.279668 -3.172811 42 1 0 -3.793337 2.101885 2.411780 43 1 0 3.058307 -1.114261 3.258710 44 1 0 -3.024296 4.579927 -0.849779 45 1 0 5.054297 -0.489501 2.415269 46 1 0 3.078656 0.343019 -1.310310 47 1 0 7.153803 0.399665 1.512897 48 1 0 5.198859 1.237793 -2.231940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439097 0.000000 3 F 8.755118 4.678916 0.000000 4 O 4.610413 4.273330 6.297522 0.000000 5 N 5.076658 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336633 8.720844 3.129019 4.813293 7 N 5.930658 4.755639 6.548137 2.773971 1.351490 8 N 7.158635 4.994029 6.384165 4.783395 2.189758 9 N 9.352238 12.859147 15.798897 9.556370 11.101371 10 C 3.861734 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089656 6.369626 2.393665 3.840773 12 C 3.673130 2.969667 6.385351 2.407405 1.449722 13 C 5.018738 2.372205 4.138974 2.420092 2.916996 14 C 3.916899 4.080599 6.379929 2.823722 5.028444 15 C 1.749970 4.146385 7.839986 3.023238 4.307642 16 C 5.231485 1.352149 3.591915 3.738331 3.481543 17 C 6.260149 3.616268 3.612973 2.746980 3.657880 18 C 2.537916 6.261443 9.979455 4.399051 5.662365 19 C 6.538943 2.333992 2.345268 4.868623 4.520573 20 C 7.406452 4.111189 2.355565 4.136316 4.658346 21 C 5.961483 3.835149 6.096342 4.202552 1.341979 22 C 1.712089 6.011050 10.155307 5.138945 5.874700 23 C 7.499632 3.590308 1.341039 4.994355 4.997637 24 C 3.978994 7.641545 11.139097 5.197337 6.619312 25 C 7.073790 5.392249 6.615660 4.016515 2.090194 26 C 4.702538 8.726207 12.441089 6.559877 7.734952 27 C 4.976474 8.076644 11.085721 4.927085 6.716301 28 C 6.077493 10.003445 13.546873 7.484954 8.757178 29 C 6.294000 9.440154 12.307837 6.097699 7.868209 30 C 6.766619 10.329679 13.491595 7.290771 8.821373 31 C 8.191202 11.720478 14.751658 8.516555 10.059432 32 H 2.768311 2.329922 6.077223 3.305789 4.106428 33 H 3.272527 3.896491 7.442483 2.595914 2.072904 34 H 3.416587 2.314487 6.347775 3.355846 2.059476 35 H 4.387112 4.941324 6.929467 2.535736 5.195849 36 H 4.784293 3.885958 5.443334 3.114819 5.176260 37 H 3.821672 4.587189 7.067389 3.851743 5.940213 38 H 5.206624 4.606650 6.390862 0.977350 2.436211 39 H 6.469798 4.494366 4.497763 2.325277 3.850434 40 H 6.940895 2.570400 2.609880 5.841365 5.225282 41 H 8.361932 5.195118 2.599136 4.755788 5.451323 42 H 5.869966 3.462491 6.119791 4.877832 2.131624 43 H 2.446470 6.821245 11.114609 6.183095 6.698326 44 H 8.006774 6.393881 7.112854 4.610726 3.131517 45 H 4.433281 8.694695 12.675482 7.050980 7.968145 46 H 4.908833 7.464043 10.167078 4.009286 6.076395 47 H 6.775795 10.857088 14.537800 8.520369 9.655037 48 H 7.117699 9.921674 12.430358 6.258154 8.184159 6 7 8 9 10 6 N 0.000000 7 N 5.090248 0.000000 8 N 6.964248 2.254399 0.000000 9 N 7.613545 10.703685 12.697005 0.000000 10 C 3.234841 2.975868 4.497718 10.392822 0.000000 11 C 2.496690 4.453586 5.941471 10.053293 1.562214 12 C 3.588757 2.428883 3.608840 10.445539 1.547208 13 C 4.674942 3.425749 4.407567 11.835118 1.535056 14 C 3.025080 5.385344 7.024935 10.102384 2.553700 15 C 1.298968 4.888088 6.496038 8.873384 2.558503 16 C 5.524589 4.317592 4.691584 12.934765 2.577534 17 C 5.502847 3.704990 4.720988 12.228990 2.548756 18 C 1.377523 5.990202 7.759638 6.865595 4.443918 19 C 6.854947 5.239802 5.241093 14.231331 3.867770 20 C 6.838024 4.733842 5.264714 13.582213 3.844791 21 C 6.060449 2.199029 1.324461 12.290323 3.602473 22 C 2.315154 6.471034 7.945837 7.773984 4.816199 23 C 7.398526 5.388159 5.486591 14.502758 4.332895 24 C 2.454674 6.708638 8.609488 5.395591 5.555438 25 C 6.400060 1.323738 1.353564 11.740771 4.126174 26 C 3.744738 7.874799 9.663795 4.833287 6.839275 27 C 2.832081 6.534089 8.614604 4.833661 5.624646 28 C 4.879701 8.737860 10.593542 3.511324 7.940685 29 C 4.217396 7.546368 9.641962 3.511308 6.917373 30 C 5.073884 8.595411 10.588121 2.592014 7.979797 31 C 6.468529 9.728651 11.726633 1.163399 9.297908 32 H 3.329166 4.967443 6.097717 10.940795 2.143591 33 H 2.971116 2.732561 4.162028 9.472669 2.161034 34 H 4.073273 3.303456 3.919511 11.130306 2.194551 35 H 2.800202 5.292554 7.171696 9.324184 2.831203 36 H 4.064195 5.514765 6.981149 11.070503 2.769909 37 H 3.253500 6.388647 7.984482 10.137246 3.502510 38 H 3.791056 1.918970 4.050322 9.732409 1.934193 39 H 5.277269 3.548281 4.951705 11.529036 2.710643 40 H 7.586067 6.077385 5.799662 15.069934 4.730403 41 H 7.579702 5.307375 5.847990 13.991597 4.714263 42 H 6.414340 3.228223 2.153102 12.899590 4.011335 43 H 3.359212 7.329311 8.687043 7.745224 5.835009 44 H 7.101395 2.103291 2.150387 11.898687 4.960479 45 H 4.108450 8.273183 9.903711 5.634088 7.126616 46 H 2.452409 5.808266 7.969787 5.652280 4.850176 47 H 5.845863 9.678868 11.457165 3.494544 8.916798 48 H 4.846287 7.696680 9.852708 3.494774 7.247807 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069807 0.000000 15 C 1.505840 2.911299 3.876086 2.488097 0.000000 16 C 3.157610 3.104845 1.395951 3.814338 4.491184 17 C 3.574645 3.638081 1.397079 3.633982 4.922275 18 C 3.675874 4.458249 5.914249 4.279828 2.220949 19 C 4.438822 4.406864 2.451882 4.834025 5.829750 20 C 4.749062 4.804223 2.442711 4.686856 6.175454 21 C 4.906468 2.533748 3.624969 6.123706 5.439589 22 C 3.914446 4.586998 6.197628 4.757836 2.438891 23 C 5.074064 5.088468 2.797945 5.177819 6.532327 24 C 4.942239 5.582812 7.052458 5.333098 3.584987 25 C 5.643746 3.478775 4.235296 6.573624 6.148193 26 C 6.172396 6.711938 8.344795 6.612021 4.731270 27 C 5.224573 5.847288 7.072591 5.375628 4.124303 28 C 7.364728 7.843503 9.450375 7.687268 5.979221 29 C 6.587299 7.114839 8.343156 6.648621 5.509906 30 C 7.548362 8.024850 9.455173 7.708283 6.310055 31 C 8.922856 9.347748 10.754843 9.014301 7.720506 32 H 1.094245 2.814693 2.635138 2.150013 2.107542 33 H 2.797430 1.092979 3.466706 4.151377 2.579914 34 H 2.767853 1.089768 2.829549 4.236448 3.133512 35 H 2.167193 4.189391 3.538457 1.091014 2.749588 36 H 2.172195 4.240768 2.696815 1.092974 3.442986 37 H 2.164319 4.703356 4.012730 1.093103 2.717557 38 H 3.223275 2.409258 2.733543 3.788219 3.750409 39 H 3.766742 3.870755 2.131121 3.653091 4.950880 40 H 5.147799 5.092093 3.427726 5.607335 6.469000 41 H 5.633702 5.710887 3.427737 5.396270 7.033530 42 H 5.098081 2.873367 3.931648 6.400644 5.626447 43 H 4.948404 5.464092 7.199067 5.798122 3.498729 44 H 6.490805 4.461888 5.034049 7.289020 6.983629 45 H 6.359040 6.879032 8.609538 6.922046 4.861913 46 H 4.573174 5.258401 6.231669 4.612073 3.718022 47 H 8.303660 8.740464 10.432149 8.663694 6.875382 48 H 7.050522 7.552881 8.595009 6.975232 6.140497 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648126 6.824628 0.000000 19 C 1.385340 2.783735 8.007165 0.000000 20 C 2.759370 1.391798 8.159525 2.425654 0.000000 21 C 3.770299 4.299022 6.832951 4.530043 4.985257 22 C 6.664062 7.300772 1.373746 8.017097 8.567286 23 C 2.368727 2.386296 8.654795 1.387127 1.386289 24 C 7.924218 7.806556 1.470229 9.274908 9.174911 25 C 4.906909 4.337299 7.253855 5.578289 5.069975 26 C 9.134337 9.162808 2.510950 10.499930 10.528418 27 C 8.129795 7.592938 2.482733 9.429868 8.963024 28 C 10.331748 10.158928 3.780363 11.689534 11.537139 29 C 9.451438 8.762193 3.762700 10.734378 10.121741 30 C 10.479813 9.985236 4.273612 11.801963 11.358461 31 C 11.825701 11.203396 5.702207 13.133295 12.566731 32 H 2.738181 3.859484 4.307832 3.970265 4.827061 33 H 4.139901 4.491908 3.634737 5.471531 5.748345 34 H 2.893778 4.122796 4.799507 4.169898 5.117259 35 H 4.547214 3.840701 4.099326 5.565006 4.988865 36 H 3.346734 3.011414 5.347137 4.128559 3.849927 37 H 4.530109 4.637497 4.293210 5.492585 5.581309 38 H 4.023043 2.901093 4.936317 5.077996 4.221676 39 H 3.352811 1.084089 6.617861 3.867765 2.148219 40 H 2.152991 3.867117 8.657956 1.083438 3.411888 41 H 3.843448 2.165784 8.927986 3.401658 1.084156 42 H 3.699290 4.790512 7.109237 4.386686 5.355560 43 H 7.582532 8.339964 2.220426 8.924878 9.593250 44 H 5.794321 4.888789 7.956050 6.362380 5.528001 45 H 9.254825 9.552113 2.745108 10.623688 10.892618 46 H 7.371397 6.637313 2.671093 8.625698 7.994837 47 H 11.260842 11.187164 4.655543 12.627789 12.564457 48 H 9.793148 8.846781 4.630078 11.020860 10.172429 21 22 23 24 25 21 C 0.000000 22 C 6.881896 0.000000 23 C 5.063891 8.855662 0.000000 24 C 7.827637 2.538462 9.809946 0.000000 25 C 2.090980 7.665350 5.625301 7.948210 0.000000 26 C 8.869117 3.026383 11.110369 1.403718 9.062849 27 C 7.996407 3.776910 9.773107 1.403218 7.763424 28 C 9.908407 4.409872 12.216125 2.425841 9.888818 29 C 9.132491 4.958869 11.008134 2.426748 8.707980 30 C 10.032702 5.218560 12.175430 2.803578 9.731610 31 C 11.259305 6.623475 13.446249 4.232192 10.808452 32 H 4.945084 4.212172 4.845082 5.688501 6.036411 33 H 3.200935 3.826926 6.131358 4.664296 3.871316 34 H 2.646436 4.615837 5.108656 6.064896 4.137498 35 H 6.403975 4.873250 5.722717 4.902767 6.523935 36 H 6.147271 5.781244 4.315738 6.398488 6.582061 37 H 7.005557 4.632309 5.935093 5.352393 7.591967 38 H 3.674882 5.668570 5.125124 5.630434 3.138571 39 H 4.680247 7.284708 3.372950 7.430679 4.273571 40 H 5.044414 8.517366 2.162736 9.989487 6.329242 41 H 5.767366 9.439575 2.145524 9.846994 5.532922 42 H 1.081130 6.952294 5.157159 8.219148 3.150569 43 H 7.618037 1.080610 9.826928 2.948442 8.470719 44 H 3.136696 8.482487 6.216930 8.509228 1.081487 45 H 9.018207 2.729620 11.352675 2.165551 9.438659 46 H 7.395926 4.042904 8.870597 2.147512 7.057276 47 H 10.758802 5.069038 13.205095 3.408739 10.799430 48 H 9.461300 5.900692 11.162487 3.409931 8.811528 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403263 1.402101 0.000000 31 C 3.718288 3.718386 2.452951 2.452757 1.428615 32 H 6.808406 6.143530 8.076902 7.522886 8.394712 33 H 5.737270 4.985773 6.842649 6.223881 7.057565 34 H 7.087440 6.532033 8.309362 7.839638 8.647198 35 H 6.243212 4.689225 7.183883 5.876868 7.031743 36 H 7.694179 6.366639 8.754327 7.608157 8.721860 37 H 6.515654 5.540815 7.612569 6.792983 7.738437 38 H 6.950295 5.295661 7.808281 6.372845 7.561293 39 H 8.816577 7.037917 9.704890 8.114785 9.397440 40 H 11.155678 10.252753 12.394146 11.584684 12.596355 41 H 11.226094 9.504225 12.161893 10.585108 11.875148 42 H 9.192546 8.548041 10.311994 9.739965 10.566419 43 H 2.918969 4.322941 4.254899 5.323130 5.299483 44 H 9.622526 8.174624 10.336503 8.997695 10.053773 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146757 3.397701 47 H 2.146597 3.873842 1.084732 3.410591 2.159881 48 H 3.875171 2.148196 3.410811 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795049 0.000000 33 H 8.375671 3.252956 0.000000 34 H 10.009014 2.605511 1.778923 0.000000 35 H 8.273423 3.059628 4.266723 4.747887 0.000000 36 H 10.001501 2.495854 4.718875 4.526871 1.776025 37 H 9.047384 2.476031 4.855841 4.878030 1.774296 38 H 8.729658 4.034592 2.598109 3.460082 3.490690 39 H 10.546895 4.319932 4.529529 4.581901 3.540348 40 H 13.954421 4.494533 6.149402 4.651209 6.434433 41 H 13.020473 5.807075 6.601173 6.116756 5.550732 42 H 11.839140 4.907538 3.584440 2.546364 6.838156 43 H 6.633719 5.144527 4.666035 5.396514 5.930010 44 H 11.033651 6.968098 4.765888 5.189771 7.119259 45 H 4.581220 6.840296 5.920866 7.093346 6.713338 46 H 4.596591 5.578236 4.518582 6.038827 3.823246 47 H 2.676191 8.953785 7.720518 9.141065 8.206134 48 H 2.676153 8.052305 6.726742 8.371864 6.088230 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994815 4.822070 0.000000 39 H 3.174317 4.711906 2.413973 0.000000 40 H 4.929029 6.135521 6.056552 4.951112 0.000000 41 H 4.523034 6.289799 4.769806 2.498563 4.300578 42 H 6.410182 7.181041 4.505615 5.348159 4.682244 43 H 6.816215 5.593065 6.662750 8.345192 9.357196 44 H 7.267652 8.338410 3.663387 4.659116 7.148415 45 H 8.008007 6.736623 7.464732 9.317914 11.190504 46 H 5.532202 4.920491 4.403449 6.025996 9.500986 47 H 9.741802 8.530501 8.831845 10.759902 13.294365 48 H 7.851279 7.199894 6.471409 8.093536 11.928988 41 42 43 44 45 41 H 0.000000 42 H 6.227517 0.000000 43 H 10.484698 7.616162 0.000000 44 H 5.801613 4.167719 9.289861 0.000000 45 H 11.662300 9.219324 2.255148 10.080838 0.000000 46 H 8.488828 8.010733 4.795834 7.443756 4.298394 47 H 13.211257 11.115099 4.702437 11.253912 2.452105 48 H 10.531207 10.157283 6.345184 8.983347 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306747 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623742 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8704807726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3121. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2469 2095. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 1407 335. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001612 -0.000001022 2 9 -0.000000113 -0.000000401 -0.000000463 3 9 -0.000000331 0.000002001 -0.000000070 4 8 -0.000000047 0.000000849 0.000000337 5 7 -0.000000005 -0.000000003 0.000001766 6 7 -0.000000249 -0.000000390 -0.000000565 7 7 0.000000722 0.000000329 0.000001499 8 7 0.000000587 -0.000000405 0.000002731 9 7 0.000000145 -0.000000503 0.000000045 10 6 0.000000122 -0.000000089 0.000000019 11 6 -0.000000249 0.000000079 -0.000000888 12 6 0.000000269 -0.000000309 0.000000678 13 6 -0.000000126 0.000000791 0.000000189 14 6 -0.000000541 0.000000708 -0.000001368 15 6 -0.000000163 -0.000000559 -0.000000793 16 6 -0.000000317 0.000000320 -0.000000202 17 6 -0.000000244 0.000001621 0.000000072 18 6 0.000000442 -0.000000920 -0.000000876 19 6 -0.000000148 0.000000835 -0.000000297 20 6 -0.000000477 0.000001936 0.000000204 21 6 0.000000563 -0.000000318 0.000001706 22 6 0.000000023 -0.000001809 -0.000001001 23 6 -0.000000298 0.000001509 0.000000123 24 6 0.000000228 -0.000000907 -0.000000518 25 6 0.000000539 0.000000813 0.000002307 26 6 -0.000000292 -0.000001641 -0.000000780 27 6 -0.000000112 -0.000000364 0.000000061 28 6 0.000000013 -0.000001720 -0.000000101 29 6 -0.000000350 -0.000000067 -0.000000306 30 6 0.000000103 -0.000000675 -0.000000376 31 6 0.000000377 -0.000000541 -0.000000191 32 1 -0.000000213 -0.000000297 -0.000001099 33 1 0.000000264 -0.000000630 0.000000648 34 1 0.000000334 -0.000000788 0.000000301 35 1 -0.000000453 0.000000993 -0.000001125 36 1 -0.000000561 0.000001129 -0.000001242 37 1 -0.000000578 0.000000491 -0.000001863 38 1 0.000000113 0.000000870 0.000000890 39 1 -0.000000223 0.000001838 0.000000332 40 1 -0.000000186 0.000000490 -0.000000460 41 1 -0.000000409 0.000002618 0.000000300 42 1 0.000000688 -0.000000663 0.000001339 43 1 0.000000184 -0.000002309 -0.000000997 44 1 0.000000608 0.000001006 0.000002797 45 1 0.000000241 -0.000002164 -0.000000999 46 1 -0.000000074 0.000000320 -0.000000210 47 1 0.000000330 -0.000001985 -0.000000572 48 1 -0.000000014 0.000000525 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002797 RMS 0.000000907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000100 Search for a local minimum. Step number 73 out of a maximum of 288 All quantities 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 73 DE= 5.18D-11 DEPred=-3.23D-11 R=-1.61D+00 Trust test=-1.61D+00 RLast= 2.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00107 0.00204 0.00298 0.00340 0.00506 Eigenvalues --- 0.00619 0.00937 0.01241 0.01498 0.01550 Eigenvalues --- 0.01768 0.01836 0.01958 0.02035 0.02053 Eigenvalues --- 0.02117 0.02125 0.02159 0.02168 0.02172 Eigenvalues --- 0.02185 0.02190 0.02201 0.02218 0.02230 Eigenvalues --- 0.02238 0.02263 0.02270 0.02284 0.02459 Eigenvalues --- 0.02500 0.02787 0.02921 0.04148 0.04603 Eigenvalues --- 0.04854 0.04937 0.05373 0.05475 0.05568 Eigenvalues --- 0.05617 0.05762 0.06364 0.06763 0.07231 Eigenvalues --- 0.07472 0.08516 0.08628 0.09586 0.12469 Eigenvalues --- 0.15239 0.15317 0.15787 0.15992 0.15996 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16015 0.16022 0.16072 0.16617 0.17664 Eigenvalues --- 0.18245 0.19890 0.20639 0.22055 0.22333 Eigenvalues --- 0.22960 0.23179 0.23405 0.23508 0.23575 Eigenvalues --- 0.23993 0.24236 0.24613 0.24844 0.24966 Eigenvalues --- 0.25053 0.25059 0.25271 0.25448 0.25807 Eigenvalues --- 0.26191 0.27459 0.28510 0.29586 0.30563 Eigenvalues --- 0.31812 0.32536 0.33748 0.34454 0.34469 Eigenvalues --- 0.34638 0.34703 0.34878 0.34971 0.35375 Eigenvalues --- 0.35417 0.35439 0.35467 0.35501 0.35563 Eigenvalues --- 0.35585 0.35722 0.35818 0.35857 0.35917 Eigenvalues --- 0.36056 0.41311 0.41690 0.42051 0.42239 Eigenvalues --- 0.43218 0.44191 0.45132 0.45200 0.46281 Eigenvalues --- 0.46547 0.47075 0.47204 0.47483 0.47791 Eigenvalues --- 0.47946 0.48138 0.48908 0.49324 0.51909 Eigenvalues --- 0.53553 0.54573 0.55165 0.56997 0.58421 Eigenvalues --- 0.61346 0.63652 1.25616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.27323406D-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: 0.40104 0.59896 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95216 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 -0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 -0.00000 -0.00000 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3.14000 D116 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 -0.00000 -0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.212629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595299 2.560099 2 9 0 -3.572669 -1.272263 1.666711 3 9 0 -6.950204 -1.307320 -1.571080 4 8 0 -0.926174 0.488294 -1.189486 5 7 0 -2.337248 2.045231 0.855971 6 7 0 1.552298 -0.731093 0.280555 7 7 0 -2.056186 2.825218 -0.211338 8 7 0 -3.813793 3.660735 0.926662 9 7 0 8.536338 1.812201 -1.368966 10 6 0 -1.598769 -0.113588 -0.111398 11 6 0 -0.842049 -1.436829 0.230532 12 6 0 -1.565815 0.843142 1.104101 13 6 0 -3.049142 -0.441382 -0.492667 14 6 0 -0.675951 -2.318593 -1.010143 15 6 0 0.497082 -1.198519 0.876668 16 6 0 -3.964459 -0.998948 0.401758 17 6 0 -3.519974 -0.193044 -1.784363 18 6 0 2.634598 -0.650793 1.128935 19 6 0 -5.275868 -1.299034 0.071118 20 6 0 -4.827795 -0.476986 -2.166574 21 6 0 -3.386782 2.555507 1.518547 22 6 0 2.388950 -1.078346 2.411134 23 6 0 -5.685238 -1.026160 -1.225830 24 6 0 3.909277 -0.131163 0.612459 25 6 0 -2.971905 3.777371 -0.126788 26 6 0 5.071606 -0.109668 1.399195 27 6 0 3.974878 0.359406 -0.700576 28 6 0 6.261747 0.388725 0.895841 29 6 0 5.160116 0.859868 -1.215755 30 6 0 6.313201 0.878170 -0.418292 31 6 0 7.538596 1.392808 -0.942213 32 1 0 -1.464040 -1.965963 0.958898 33 1 0 -0.528807 1.131599 1.293864 34 1 0 -1.974409 0.369033 1.996214 35 1 0 -0.042106 -1.822158 -1.746420 36 1 0 -1.646866 -2.529389 -1.465643 37 1 0 -0.212385 -3.269214 -0.733918 38 1 0 -1.187106 1.430090 -1.201671 39 1 0 -2.826931 0.228618 -2.503488 40 1 0 -5.949625 -1.729872 0.802054 41 1 0 -5.179901 -0.279690 -3.172800 42 1 0 -3.793329 2.101904 2.411747 43 1 0 3.058311 -1.114281 3.258708 44 1 0 -3.024273 4.579917 -0.849831 45 1 0 5.054329 -0.489639 2.415224 46 1 0 3.078618 0.343149 -1.310258 47 1 0 7.153829 0.399552 1.512862 48 1 0 5.198816 1.237945 -2.231880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755116 4.678916 0.000000 4 O 4.610425 4.273331 6.297522 0.000000 5 N 5.076677 3.631711 6.197542 2.932418 0.000000 6 N 2.562273 5.336627 8.720845 3.129017 4.813278 7 N 5.930677 4.755643 6.548143 2.773971 1.351490 8 N 7.158657 4.994024 6.384149 4.783389 2.189757 9 N 9.352237 12.859134 15.798900 9.556363 11.101330 10 C 3.861743 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673148 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916995 14 C 3.916891 4.080604 6.379935 2.823719 5.028443 15 C 1.749970 4.146382 7.839986 3.023241 4.307640 16 C 5.231486 1.352148 3.591915 3.738332 3.481544 17 C 6.260153 3.616268 3.612973 2.746981 3.657879 18 C 2.537916 6.261437 9.979455 4.399055 5.662358 19 C 6.538941 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658345 21 C 5.961505 3.835144 6.096327 4.202547 1.341979 22 C 1.712090 6.011046 10.155306 5.138956 5.874709 23 C 7.499631 3.590307 1.341039 4.994355 4.997637 24 C 3.978994 7.641537 11.139099 5.197338 6.619295 25 C 7.073811 5.392249 6.615657 4.016512 2.090194 26 C 4.702538 8.726207 12.441094 6.559892 7.734972 27 C 4.976474 8.076624 11.085719 4.927063 6.716232 28 C 6.077493 10.003443 13.546878 7.484965 8.757186 29 C 6.293999 9.440134 12.307835 6.097678 7.868138 30 C 6.766618 10.329667 13.491597 7.290767 8.821340 31 C 8.191202 11.720466 14.751661 8.516550 10.059395 32 H 2.768309 2.329923 6.077220 3.305788 4.106430 33 H 3.272551 3.896493 7.442484 2.595914 2.072904 34 H 3.416601 2.314489 6.347777 3.355846 2.059476 35 H 4.387106 4.941329 6.929475 2.535733 5.195846 36 H 4.784285 3.885966 5.443341 3.114815 5.176260 37 H 3.821655 4.587193 7.067395 3.851741 5.940211 38 H 5.206638 4.606651 6.390866 0.977350 2.436210 39 H 6.469804 4.494366 4.497763 2.325277 3.850433 40 H 6.940891 2.570400 2.609880 5.841366 5.225282 41 H 8.361934 5.195118 2.599135 4.755789 5.451323 42 H 5.869988 3.462481 6.119769 4.877827 2.131624 43 H 2.446470 6.821240 11.114607 6.183106 6.698337 44 H 8.006795 6.393882 7.112854 4.610723 3.131517 45 H 4.433281 8.694704 12.675489 7.051007 7.968202 46 H 4.908832 7.464015 10.167072 4.009241 6.076285 47 H 6.775795 10.857090 14.537808 8.520388 9.655067 48 H 7.117699 9.921649 12.430355 6.258120 8.184057 6 7 8 9 10 6 N 0.000000 7 N 5.090233 0.000000 8 N 6.964233 2.254399 0.000000 9 N 7.613546 10.703639 12.696958 0.000000 10 C 3.234835 2.975870 4.497712 10.392812 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588743 2.428883 3.608839 10.445508 1.547208 13 C 4.674939 3.425754 4.407557 11.835113 1.535057 14 C 3.025087 5.385344 7.024929 10.102400 2.553699 15 C 1.298968 4.888087 6.496037 8.873384 2.558503 16 C 5.524586 4.317597 4.691574 12.934758 2.577534 17 C 5.502848 3.704995 4.720974 12.228992 2.548756 18 C 1.377523 5.990196 7.759635 6.865595 4.443918 19 C 6.854945 5.239808 5.241080 14.231327 3.867771 20 C 6.838026 4.733848 5.264698 13.582217 3.844791 21 C 6.060435 2.199029 1.324461 12.290282 3.602468 22 C 2.315154 6.471044 7.945852 7.773983 4.816204 23 C 7.398527 5.388166 5.486576 14.502759 4.332895 24 C 2.454675 6.708620 8.609473 5.395591 5.555434 25 C 6.400046 1.323738 1.353564 11.740722 4.126172 26 C 3.744736 7.874820 9.663827 4.833287 6.839284 27 C 2.832084 6.534012 8.614527 4.833661 5.624623 28 C 4.879700 8.737869 10.593560 3.511325 7.940689 29 C 4.217399 7.546289 9.641880 3.511309 6.917351 30 C 5.073885 8.595375 10.588087 2.592014 7.979788 31 C 6.468530 9.728609 11.726591 1.163399 9.297899 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971097 2.732557 4.162031 9.472632 2.161034 34 H 4.073257 3.303456 3.919512 11.130273 2.194551 35 H 2.800210 5.292552 7.171689 9.324202 2.831203 36 H 4.064201 5.514766 6.981142 11.070519 2.769908 37 H 3.253509 6.388646 7.984476 10.137270 3.502509 38 H 3.791048 1.918969 4.050317 9.732388 1.934193 39 H 5.277271 3.548286 4.951692 11.529040 2.710643 40 H 7.586064 6.077391 5.799651 15.069928 4.730404 41 H 7.579705 5.307382 5.847972 13.991606 4.714263 42 H 6.414326 3.228223 2.153102 12.899551 4.011329 43 H 3.359212 7.329322 8.687061 7.745221 5.835014 44 H 7.101381 2.103291 2.150387 11.898634 4.960478 45 H 4.108446 8.273242 9.903788 5.634089 7.126636 46 H 2.452414 5.808141 7.969662 5.652280 4.850136 47 H 5.845861 9.678900 11.457211 3.494545 8.916810 48 H 4.846291 7.696563 9.852585 3.494774 7.247775 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505841 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834031 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624959 6.123701 5.439587 22 C 3.914446 4.587005 6.197631 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177824 6.532327 24 C 4.942240 5.582797 7.052456 5.333105 3.584987 25 C 5.643744 3.478775 4.235293 6.573621 6.148192 26 C 6.172394 6.711951 8.344802 6.612009 4.731268 27 C 5.224577 5.847233 7.072577 5.375660 4.124305 28 C 7.364727 7.843506 9.450380 7.687262 5.979220 29 C 6.587302 7.114785 8.343143 6.648652 5.509907 30 C 7.548363 8.024824 9.455169 7.708295 6.310055 31 C 8.922858 9.347719 10.754839 9.014316 7.720507 32 H 1.094245 2.814696 2.635136 2.150012 2.107542 33 H 2.797431 1.092979 3.466706 4.151376 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133507 35 H 2.167194 4.189390 3.538461 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788216 3.750409 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607342 6.468998 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931633 6.400638 5.626445 43 H 4.948404 5.464099 7.199069 5.798118 3.498729 44 H 6.490803 4.461887 5.034048 7.289016 6.983628 45 H 6.359034 6.879074 8.609553 6.922017 4.861909 46 H 4.573181 5.258315 6.231644 4.612128 3.718026 47 H 8.303658 8.740484 10.432159 8.663678 6.875380 48 H 7.050528 7.552806 8.594988 6.975277 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648124 6.824631 0.000000 19 C 1.385340 2.783735 8.007163 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770289 4.299010 6.832947 4.530031 4.985243 22 C 6.664060 7.300776 1.373746 8.017094 8.567289 23 C 2.368727 2.386296 8.654796 1.387127 1.386289 24 C 7.924214 7.806559 1.470228 9.274905 9.174914 25 C 4.906908 4.337295 7.253850 5.578287 5.069971 26 C 9.134340 9.162819 2.510949 10.499933 10.528427 27 C 8.129781 7.592931 2.482733 9.429858 8.963021 28 C 10.331749 10.158938 3.780363 11.689536 11.537148 29 C 9.451424 8.762186 3.762700 10.734368 10.121739 30 C 10.479806 9.985238 4.273612 11.801959 11.358465 31 C 11.825694 11.203398 5.702207 13.133291 12.566735 32 H 2.738179 3.859481 4.307831 3.970262 4.827057 33 H 4.139902 4.491908 3.634729 5.471532 5.748345 34 H 2.893779 4.122797 4.799496 4.169900 5.117261 35 H 4.547219 3.840706 4.099330 5.565013 4.988872 36 H 3.346741 3.011416 5.347139 4.128567 3.849931 37 H 4.530113 4.637500 4.293211 5.492590 5.581312 38 H 4.023046 2.901098 4.936316 5.077999 4.221681 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699274 4.790495 7.109233 4.386666 5.355540 43 H 7.582531 8.339969 2.220425 8.924876 9.593253 44 H 5.794321 4.888786 7.956046 6.362381 5.527999 45 H 9.254835 9.552129 2.745107 10.623696 10.892631 46 H 7.371374 6.637296 2.671093 8.625682 7.994827 47 H 11.260848 11.187178 4.655543 12.627794 12.564469 48 H 9.793128 8.846768 4.630078 11.020847 10.172423 21 22 23 24 25 21 C 0.000000 22 C 6.881909 0.000000 23 C 5.063877 8.855662 0.000000 24 C 7.827622 2.538461 9.809947 0.000000 25 C 2.090980 7.665363 5.625298 7.948194 0.000000 26 C 8.869144 3.026384 11.110374 1.403718 9.062878 27 C 7.996336 3.776908 9.773102 1.403218 7.763343 28 C 9.908421 4.409872 12.216130 2.425840 9.888832 29 C 9.132418 4.958867 11.008129 2.426748 8.707895 30 C 10.032669 5.218558 12.175431 2.803577 9.731573 31 C 11.259267 6.623473 13.446250 4.232192 10.808408 32 H 4.945082 4.212170 4.845079 5.688501 6.036411 33 H 3.200939 3.826938 6.131359 4.664276 3.871316 34 H 2.646437 4.615838 5.108658 6.064878 4.137499 35 H 6.403969 4.873248 5.722724 4.902775 6.523930 36 H 6.147265 5.781240 4.315745 6.398494 6.582058 37 H 7.005552 4.632299 5.935098 5.352401 7.591964 38 H 3.674877 5.668579 5.125128 5.630426 3.138568 39 H 4.680236 7.284715 3.372950 7.430685 4.273566 40 H 5.044403 8.517361 2.162736 9.989483 6.329241 41 H 5.767352 9.439579 2.145524 9.846999 5.532917 42 H 1.081130 6.952306 5.157138 8.219134 3.150568 43 H 7.618053 1.080610 9.826928 2.948440 8.470734 44 H 3.136696 8.482501 6.216929 8.509212 1.081487 45 H 9.018275 2.729622 11.352684 2.165551 9.438730 46 H 7.395813 4.042901 8.870587 2.147512 7.057146 47 H 10.758841 5.069039 13.205103 3.408739 10.799472 48 H 9.461192 5.900689 11.162479 3.409931 8.811400 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718288 3.718386 2.452951 2.452757 1.428615 32 H 6.808403 6.143535 8.076900 7.522890 8.394713 33 H 5.737287 4.985705 6.842654 6.223815 7.057533 34 H 7.087448 6.531981 8.309361 7.839586 8.647169 35 H 6.243202 4.689261 7.183878 5.876903 7.031758 36 H 7.694168 6.366669 8.754322 7.608187 8.721873 37 H 6.515632 5.540864 7.612557 6.793030 7.738455 38 H 6.950312 5.295615 7.808291 6.372800 7.561276 39 H 8.816590 7.037912 9.704903 8.114780 9.397445 40 H 11.155678 10.252743 12.394146 11.584673 12.596349 41 H 11.226105 9.504226 12.161904 10.585110 11.875156 42 H 9.192572 8.547976 10.312008 9.739897 10.566390 43 H 2.918971 4.322936 4.254899 5.323126 5.299480 44 H 9.622556 8.174540 10.336519 8.997605 10.053735 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410811 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252961 0.000000 34 H 10.008983 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266719 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526874 1.776025 37 H 9.047406 2.476030 4.855840 4.878031 1.774296 38 H 8.729639 4.034592 2.598106 3.460080 3.490687 39 H 10.546899 4.319928 4.529529 4.581902 3.540351 40 H 13.954415 4.494531 6.149403 4.651210 6.434440 41 H 13.020481 5.807071 6.601173 6.116757 5.550739 42 H 11.839105 4.907536 3.584447 2.546366 6.838150 43 H 6.633716 5.144526 4.666048 5.396516 5.930007 44 H 11.033604 6.968098 4.765887 5.189772 7.119253 45 H 4.581220 6.840288 5.920918 7.093380 6.713311 46 H 4.596591 5.578244 4.518476 6.038751 3.823312 47 H 2.676191 8.953781 7.720541 9.141078 8.206120 48 H 2.676153 8.052313 6.726652 8.371795 6.088281 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822067 0.000000 39 H 3.174315 4.711906 2.413978 0.000000 40 H 4.929038 6.135528 6.056555 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410174 7.181036 4.505610 5.348145 4.682225 43 H 6.816210 5.593054 6.662761 8.345200 9.357190 44 H 7.267649 8.338406 3.663385 4.659113 7.148416 45 H 8.007979 6.736573 7.464771 9.317933 11.190509 46 H 5.532253 4.920573 4.403366 6.025979 9.500971 47 H 9.741788 8.530474 8.831869 10.759920 13.294367 48 H 7.851324 7.199964 6.471341 8.093524 11.928974 41 42 43 44 45 41 H 0.000000 42 H 6.227498 0.000000 43 H 10.484702 7.616178 0.000000 44 H 5.801611 4.167719 9.289877 0.000000 45 H 11.662313 9.219390 2.255156 10.080912 0.000000 46 H 8.488823 8.010630 4.795828 7.443620 4.298394 47 H 13.211271 11.115137 4.702439 11.253957 2.452105 48 H 10.531206 10.157183 6.345178 8.983209 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710143961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2214. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3400 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2390 730. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000002 -0.000001579 -0.000001067 2 9 -0.000000020 -0.000000401 -0.000000370 3 9 -0.000000385 0.000001976 -0.000000066 4 8 -0.000000074 0.000000811 0.000000317 5 7 0.000000313 -0.000000110 0.000001444 6 7 -0.000000161 -0.000000434 -0.000000650 7 7 0.000000441 0.000000444 0.000001697 8 7 0.000000665 -0.000000002 0.000002517 9 7 0.000000064 -0.000000574 0.000000078 10 6 -0.000000049 0.000000313 0.000000053 11 6 -0.000000205 0.000000007 -0.000000801 12 6 0.000000267 -0.000000458 0.000000590 13 6 -0.000000129 0.000000759 -0.000000003 14 6 -0.000000483 0.000000691 -0.000001328 15 6 -0.000000070 -0.000000555 -0.000000800 16 6 -0.000000127 0.000000402 -0.000000270 17 6 -0.000000220 0.000001560 0.000000229 18 6 -0.000000010 -0.000001036 -0.000000756 19 6 -0.000000229 0.000000773 -0.000000246 20 6 -0.000000315 0.000001987 0.000000181 21 6 0.000000514 -0.000000293 0.000001722 22 6 0.000000072 -0.000001761 -0.000000896 23 6 -0.000000323 0.000001573 -0.000000025 24 6 0.000000042 -0.000000953 -0.000000555 25 6 0.000000547 0.000000558 0.000002393 26 6 0.000000102 -0.000001582 -0.000000653 27 6 -0.000000063 -0.000000236 -0.000000283 28 6 0.000000127 -0.000001492 -0.000000458 29 6 -0.000000048 -0.000000118 -0.000000156 30 6 0.000000038 -0.000000756 -0.000000222 31 6 0.000000254 -0.000000560 -0.000000142 32 1 -0.000000219 -0.000000321 -0.000001026 33 1 0.000000286 -0.000000649 0.000000641 34 1 0.000000258 -0.000000817 0.000000348 35 1 -0.000000499 0.000000992 -0.000001084 36 1 -0.000000564 0.000001091 -0.000001327 37 1 -0.000000603 0.000000450 -0.000001905 38 1 0.000000081 0.000000882 0.000000860 39 1 -0.000000255 0.000001864 0.000000371 40 1 -0.000000198 0.000000466 -0.000000416 41 1 -0.000000404 0.000002616 0.000000322 42 1 0.000000586 -0.000000772 0.000001504 43 1 0.000000163 -0.000002331 -0.000001015 44 1 0.000000605 0.000000961 0.000002863 45 1 0.000000165 -0.000002155 -0.000000885 46 1 -0.000000103 0.000000265 -0.000000200 47 1 0.000000218 -0.000001965 -0.000000596 48 1 -0.000000056 0.000000466 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002863 RMS 0.000000895 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 0.000000021 Search for a local minimum. Step number 74 out of a maximum of 288 All quantities 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 74 DE= -5.37D-11 DEPred=-5.21D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00108 0.00218 0.00284 0.00336 0.00504 Eigenvalues --- 0.00623 0.00941 0.01256 0.01497 0.01543 Eigenvalues --- 0.01769 0.01837 0.01959 0.02035 0.02052 Eigenvalues --- 0.02117 0.02125 0.02158 0.02168 0.02173 Eigenvalues --- 0.02185 0.02190 0.02201 0.02217 0.02230 Eigenvalues --- 0.02238 0.02263 0.02270 0.02283 0.02460 Eigenvalues --- 0.02500 0.02794 0.02922 0.04161 0.04577 Eigenvalues --- 0.04839 0.04939 0.05377 0.05466 0.05563 Eigenvalues --- 0.05612 0.05765 0.06373 0.06783 0.07237 Eigenvalues --- 0.07487 0.08532 0.08624 0.09595 0.12448 Eigenvalues --- 0.15205 0.15310 0.15785 0.15992 0.15996 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16014 0.16022 0.16063 0.16606 0.17669 Eigenvalues --- 0.18231 0.19879 0.20800 0.22052 0.22326 Eigenvalues --- 0.22958 0.23162 0.23410 0.23506 0.23551 Eigenvalues --- 0.23994 0.24235 0.24616 0.24826 0.24968 Eigenvalues --- 0.25045 0.25072 0.25257 0.25456 0.25809 Eigenvalues --- 0.26132 0.27436 0.28528 0.29559 0.30566 Eigenvalues --- 0.31813 0.32557 0.33744 0.34451 0.34470 Eigenvalues --- 0.34638 0.34693 0.34860 0.34965 0.35375 Eigenvalues --- 0.35417 0.35437 0.35463 0.35501 0.35563 Eigenvalues --- 0.35585 0.35729 0.35818 0.35854 0.35908 Eigenvalues --- 0.36047 0.41312 0.41658 0.42067 0.42242 Eigenvalues --- 0.43193 0.44171 0.45133 0.45199 0.46334 Eigenvalues --- 0.46548 0.47077 0.47203 0.47481 0.47780 Eigenvalues --- 0.47951 0.48137 0.48904 0.49313 0.51880 Eigenvalues --- 0.53558 0.54564 0.55162 0.56995 0.58421 Eigenvalues --- 0.61344 0.63708 1.25615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-5.90773405D-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: 0.81900 0.18100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 -0.00000 0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 0.00000 1.84692 R7 2.55395 0.00000 -0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 -0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 0.00000 2.95215 R17 2.92380 0.00000 -0.00000 0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 -0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 -0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 -0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 -0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 -0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 -0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 -0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 -0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 -0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 0.00000 1.56321 A2 1.86957 0.00000 -0.00000 0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A4 1.91039 0.00000 -0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 -0.00000 0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 -0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 -0.00000 0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 -0.00000 0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 0.00000 1.93151 A12 1.91931 -0.00000 -0.00000 0.00000 -0.00000 1.91931 A13 1.90833 0.00000 -0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 0.00000 -0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 -0.00000 0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 -0.00000 -0.00000 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0.00000 1.92709 A55 2.14416 -0.00000 -0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 -0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 -0.00000 0.00000 0.00000 1.92297 A58 2.10571 0.00000 -0.00000 -0.00000 -0.00000 2.10571 A59 2.25449 0.00000 0.00000 -0.00000 0.00000 2.25449 A60 2.06900 0.00000 -0.00000 0.00000 0.00000 2.06900 A61 2.08493 0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 -0.00000 0.00000 -0.00000 0.00000 2.12519 A64 2.08611 -0.00000 -0.00000 -0.00000 -0.00000 2.08611 A65 2.07189 0.00000 -0.00000 0.00000 -0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 0.00000 -0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10173 -0.00000 0.00000 0.00000 0.00000 2.10173 A71 2.07155 -0.00000 -0.00000 -0.00000 -0.00000 2.07155 A72 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A73 2.07413 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0.00561 D25 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D26 0.00736 0.00000 0.00000 -0.00000 0.00000 0.00736 D27 3.14144 -0.00000 0.00000 -0.00000 0.00000 3.14144 D28 -0.00823 -0.00000 -0.00000 0.00000 -0.00000 -0.00823 D29 3.13828 -0.00000 -0.00000 -0.00000 -0.00000 3.13828 D30 -0.92512 -0.00000 -0.00000 0.00000 0.00000 -0.92512 D31 1.24543 0.00000 -0.00000 0.00000 0.00000 1.24543 D32 -2.98994 -0.00000 -0.00000 0.00000 0.00000 -2.98994 D33 -2.99522 -0.00000 -0.00000 0.00000 0.00000 -2.99522 D34 -0.82468 0.00000 -0.00000 0.00000 0.00000 -0.82468 D35 1.22314 -0.00000 -0.00000 0.00000 0.00000 1.22314 D36 1.17134 -0.00000 -0.00000 0.00000 0.00000 1.17134 D37 -2.94130 0.00000 -0.00000 0.00000 0.00000 -2.94130 D38 -0.89348 -0.00000 -0.00000 0.00000 0.00000 -0.89348 D39 1.15900 0.00000 0.00000 0.00000 0.00000 1.15900 D40 -0.92547 -0.00000 -0.00000 0.00000 0.00000 -0.92547 D41 -3.02598 0.00000 -0.00000 0.00000 0.00000 -3.02598 D42 -3.07281 0.00000 0.00000 0.00000 0.00000 -3.07281 D43 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D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 -0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 0.00000 -0.00087 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=-2.204029D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595299 2.560097 2 9 0 -3.572669 -1.272264 1.666709 3 9 0 -6.950204 -1.307319 -1.571080 4 8 0 -0.926174 0.488296 -1.189486 5 7 0 -2.337249 2.045230 0.855974 6 7 0 1.552298 -0.731094 0.280554 7 7 0 -2.056189 2.825218 -0.211335 8 7 0 -3.813793 3.660735 0.926670 9 7 0 8.536340 1.812198 -1.368966 10 6 0 -1.598769 -0.113587 -0.111398 11 6 0 -0.842049 -1.436829 0.230530 12 6 0 -1.565815 0.843141 1.104101 13 6 0 -3.049142 -0.441382 -0.492668 14 6 0 -0.675951 -2.318591 -1.010146 15 6 0 0.497082 -1.198519 0.876666 16 6 0 -3.964459 -0.998948 0.401757 17 6 0 -3.519975 -0.193043 -1.784363 18 6 0 2.634597 -0.650793 1.128934 19 6 0 -5.275868 -1.299034 0.071117 20 6 0 -4.827795 -0.476985 -2.166574 21 6 0 -3.386780 2.555506 1.518552 22 6 0 2.388949 -1.078346 2.411133 23 6 0 -5.685238 -1.026159 -1.225831 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971907 3.777371 -0.126781 26 6 0 5.071602 -0.109655 1.399200 27 6 0 3.974882 0.359393 -0.700581 28 6 0 6.261743 0.388737 0.895846 29 6 0 5.160120 0.859854 -1.215760 30 6 0 6.313201 0.878168 -0.418292 31 6 0 7.538598 1.392806 -0.942213 32 1 0 -1.464039 -1.965964 0.958895 33 1 0 -0.528807 1.131598 1.293865 34 1 0 -1.974408 0.369031 1.996214 35 1 0 -0.042106 -1.822156 -1.746423 36 1 0 -1.646866 -2.529387 -1.465647 37 1 0 -0.212385 -3.269213 -0.733923 38 1 0 -1.187108 1.430091 -1.201671 39 1 0 -2.826932 0.228620 -2.503488 40 1 0 -5.949625 -1.729873 0.802053 41 1 0 -5.179901 -0.279688 -3.172800 42 1 0 -3.793326 2.101902 2.411753 43 1 0 3.058310 -1.114281 3.258707 44 1 0 -3.024276 4.579919 -0.849824 45 1 0 5.054322 -0.489615 2.415233 46 1 0 3.078625 0.343126 -1.310267 47 1 0 7.153823 0.399574 1.512871 48 1 0 5.198824 1.237921 -2.231889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076675 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336627 8.720845 3.129018 4.813279 7 N 5.930676 4.755641 6.548142 2.773971 1.351490 8 N 7.158654 4.994024 6.384152 4.783390 2.189757 9 N 9.352238 12.859134 15.798901 9.556365 11.101333 10 C 3.861742 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673146 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916996 14 C 3.916891 4.080605 6.379935 2.823719 5.028443 15 C 1.749970 4.146382 7.839985 3.023241 4.307640 16 C 5.231484 1.352149 3.591915 3.738332 3.481543 17 C 6.260152 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261436 9.979455 4.399056 5.662358 19 C 6.538940 2.333992 2.345268 4.868624 4.520573 20 C 7.406452 4.111189 2.355565 4.136317 4.658346 21 C 5.961501 3.835144 6.096330 4.202548 1.341979 22 C 1.712090 6.011045 10.155305 5.138955 5.874707 23 C 7.499630 3.590307 1.341039 4.994355 4.997637 24 C 3.978994 7.641536 11.139099 5.197338 6.619295 25 C 7.073809 5.392248 6.615658 4.016513 2.090194 26 C 4.702538 8.726205 12.441093 6.559890 7.734966 27 C 4.976474 8.076626 11.085720 4.927067 6.716241 28 C 6.077493 10.003441 13.546878 7.484964 8.757181 29 C 6.294000 9.440136 12.307837 6.097682 7.868147 30 C 6.766619 10.329667 13.491598 7.290768 8.821342 31 C 8.191202 11.720466 14.751662 8.516551 10.059397 32 H 2.768309 2.329923 6.077219 3.305788 4.106430 33 H 3.272549 3.896493 7.442484 2.595914 2.072904 34 H 3.416598 2.314489 6.347778 3.355846 2.059476 35 H 4.387107 4.941329 6.929475 2.535733 5.195846 36 H 4.784286 3.885966 5.443341 3.114815 5.176260 37 H 3.821657 4.587194 7.067395 3.851741 5.940212 38 H 5.206637 4.606651 6.390866 0.977350 2.436210 39 H 6.469804 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869984 3.462481 6.119774 4.877828 2.131624 43 H 2.446470 6.821239 11.114606 6.183106 6.698335 44 H 8.006793 6.393881 7.112854 4.610724 3.131517 45 H 4.433281 8.694700 12.675487 7.051003 7.968189 46 H 4.908832 7.464019 10.167074 4.009249 6.076301 47 H 6.775795 10.857087 14.537807 8.520385 9.655058 48 H 7.117699 9.921652 12.430357 6.258126 8.184072 6 7 8 9 10 6 N 0.000000 7 N 5.090235 0.000000 8 N 6.964234 2.254399 0.000000 9 N 7.613546 10.703644 12.696961 0.000000 10 C 3.234836 2.975870 4.497713 10.392813 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588743 2.428883 3.608839 10.445510 1.547208 13 C 4.674940 3.425753 4.407558 11.835114 1.535057 14 C 3.025086 5.385344 7.024930 10.102399 2.553699 15 C 1.298968 4.888088 6.496036 8.873384 2.558503 16 C 5.524586 4.317595 4.691575 12.934759 2.577534 17 C 5.502848 3.704995 4.720978 12.228993 2.548756 18 C 1.377523 5.990196 7.759634 6.865595 4.443917 19 C 6.854945 5.239806 5.241082 14.231328 3.867771 20 C 6.838026 4.733847 5.264702 13.582218 3.844791 21 C 6.060435 2.199029 1.324460 12.290283 3.602469 22 C 2.315154 6.471043 7.945849 7.773983 4.816203 23 C 7.398527 5.388164 5.486579 14.502760 4.332895 24 C 2.454675 6.708622 8.609473 5.395591 5.555434 25 C 6.400047 1.323738 1.353564 11.740727 4.126173 26 C 3.744737 7.874815 9.663817 4.833288 6.839281 27 C 2.832083 6.534024 8.614537 4.833662 5.624627 28 C 4.879701 8.737865 10.593552 3.511325 7.940688 29 C 4.217398 7.546300 9.641890 3.511309 6.917354 30 C 5.073885 8.595378 10.588088 2.592014 7.979789 31 C 6.468530 9.728613 11.726593 1.163399 9.297900 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971097 2.732558 4.162030 9.472633 2.161034 34 H 4.073257 3.303456 3.919512 11.130274 2.194551 35 H 2.800210 5.292552 7.171690 9.324201 2.831203 36 H 4.064201 5.514766 6.981143 11.070519 2.769908 37 H 3.253509 6.388646 7.984477 10.137268 3.502509 38 H 3.791049 1.918970 4.050318 9.732391 1.934193 39 H 5.277272 3.548286 4.951696 11.529042 2.710643 40 H 7.586064 6.077389 5.799652 15.069929 4.730404 41 H 7.579705 5.307381 5.847977 13.991607 4.714263 42 H 6.414326 3.228223 2.153102 12.899552 4.011330 43 H 3.359212 7.329322 8.687058 7.745221 5.835014 44 H 7.101383 2.103291 2.150387 11.898640 4.960478 45 H 4.108447 8.273230 9.903771 5.634089 7.126631 46 H 2.452413 5.808161 7.969682 5.652280 4.850142 47 H 5.845861 9.678892 11.457198 3.494545 8.916807 48 H 4.846290 7.696581 9.852602 3.494774 7.247780 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829748 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439587 22 C 3.914446 4.587003 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177824 6.532327 24 C 4.942240 5.582796 7.052456 5.333105 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172394 6.711945 8.344801 6.612012 4.731268 27 C 5.224576 5.847239 7.072579 5.375655 4.124305 28 C 7.364727 7.843502 9.450379 7.687264 5.979220 29 C 6.587302 7.114790 8.343145 6.648648 5.509907 30 C 7.548363 8.024825 9.455169 7.708295 6.310055 31 C 8.922858 9.347720 10.754839 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133507 35 H 2.167194 4.189389 3.538461 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607342 6.468998 41 H 5.633701 5.710888 3.427738 5.396273 7.033532 42 H 5.098077 2.873367 3.931636 6.400639 5.626444 43 H 4.948404 5.464098 7.199068 5.798118 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359035 6.879063 8.609550 6.922023 4.861910 46 H 4.573180 5.258327 6.231649 4.612120 3.718025 47 H 8.303658 8.740477 10.432157 8.663683 6.875381 48 H 7.050527 7.552815 8.594992 6.975271 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824631 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299013 6.832945 4.530033 4.985246 22 C 6.664059 7.300776 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806559 1.470228 9.274905 9.174914 25 C 4.906907 4.337297 7.253850 5.578287 5.069972 26 C 9.134338 9.162817 2.510949 10.499931 10.528426 27 C 8.129783 7.592934 2.482733 9.429860 8.963023 28 C 10.331748 10.158937 3.780363 11.689534 11.537147 29 C 9.451426 8.762189 3.762700 10.734370 10.121741 30 C 10.479807 9.985239 4.273612 11.801960 11.358466 31 C 11.825695 11.203399 5.702207 13.133292 12.566736 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139902 4.491909 3.634728 5.471532 5.748345 34 H 2.893780 4.122798 4.799495 4.169900 5.117261 35 H 4.547219 3.840706 4.099330 5.565013 4.988871 36 H 3.346742 3.011415 5.347139 4.128567 3.849931 37 H 4.530114 4.637499 4.293211 5.492591 5.581312 38 H 4.023046 2.901097 4.936317 5.077999 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699276 4.790499 7.109230 4.386670 5.355545 43 H 7.582530 8.339968 2.220425 8.924875 9.593252 44 H 5.794321 4.888787 7.956047 6.362380 5.528000 45 H 9.254832 9.552127 2.745107 10.623693 10.892629 46 H 7.371378 6.637301 2.671093 8.625686 7.994831 47 H 11.260845 11.187176 4.655543 12.627792 12.564468 48 H 9.793131 8.846772 4.630079 11.020850 10.172426 21 22 23 24 25 21 C 0.000000 22 C 6.881905 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827621 2.538461 9.809947 0.000000 25 C 2.090980 7.665361 5.625299 7.948195 0.000000 26 C 8.869135 3.026384 11.110373 1.403718 9.062871 27 C 7.996345 3.776909 9.773104 1.403218 7.763355 28 C 9.908413 4.409872 12.216130 2.425840 9.888827 29 C 9.132426 4.958867 11.008131 2.426748 8.707907 30 C 10.032670 5.218559 12.175432 2.803578 9.731577 31 C 11.259268 6.623474 13.446251 4.232192 10.808412 32 H 4.945082 4.212170 4.845078 5.688501 6.036411 33 H 3.200939 3.826936 6.131359 4.664276 3.871316 34 H 2.646437 4.615836 5.108658 6.064877 4.137499 35 H 6.403970 4.873249 5.722724 4.902775 6.523931 36 H 6.147266 5.781241 4.315745 6.398494 6.582058 37 H 7.005553 4.632301 5.935098 5.352401 7.591964 38 H 3.674878 5.668579 5.125128 5.630428 3.138569 39 H 4.680240 7.284715 3.372950 7.430685 4.273569 40 H 5.044404 8.517360 2.162736 9.989483 6.329240 41 H 5.767356 9.439579 2.145524 9.847000 5.532919 42 H 1.081130 6.952302 5.157143 8.219132 3.150568 43 H 7.618049 1.080610 9.826927 2.948441 8.470733 44 H 3.136696 8.482500 6.216929 8.509214 1.081487 45 H 9.018259 2.729622 11.352682 2.165551 9.438715 46 H 7.395830 4.042902 8.870590 2.147512 7.057167 47 H 10.758828 5.069038 13.205102 3.408739 10.799462 48 H 9.461207 5.900690 11.162482 3.409931 8.811420 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522890 8.394713 33 H 5.737281 4.985712 6.842648 6.223822 7.057534 34 H 7.087442 6.531986 8.309356 7.839591 8.647169 35 H 6.243205 4.689257 7.183881 5.876898 7.031757 36 H 7.694171 6.366665 8.754325 7.608184 8.721872 37 H 6.515638 5.540857 7.612561 6.793024 7.738454 38 H 6.950309 5.295623 7.808289 6.372807 7.561279 39 H 8.816589 7.037915 9.704902 8.114783 9.397446 40 H 11.155677 10.252744 12.394144 11.584675 12.596350 41 H 11.226104 9.504228 12.161904 10.585112 11.875157 42 H 9.192562 8.547983 10.311999 9.739904 10.566389 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622549 8.174554 10.336514 8.997618 10.053739 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375637 3.252961 0.000000 34 H 10.008984 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266719 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526874 1.776025 37 H 9.047405 2.476030 4.855840 4.878031 1.774296 38 H 8.729641 4.034592 2.598106 3.460081 3.490687 39 H 10.546900 4.319927 4.529529 4.581903 3.540351 40 H 13.954416 4.494531 6.149403 4.651211 6.434441 41 H 13.020482 5.807070 6.601174 6.116758 5.550739 42 H 11.839105 4.907536 3.584445 2.546366 6.838151 43 H 6.633717 5.144526 4.666047 5.396514 5.930008 44 H 11.033609 6.968098 4.765887 5.189772 7.119255 45 H 4.581220 6.840290 5.920906 7.093370 6.713317 46 H 4.596591 5.578243 4.518490 6.038761 3.823302 47 H 2.676191 8.953782 7.720533 9.141070 8.206124 48 H 2.676153 8.052312 6.726663 8.371803 6.088274 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822067 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929038 6.135528 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348149 4.682228 43 H 6.816211 5.593056 6.662761 8.345200 9.357189 44 H 7.267649 8.338407 3.663386 4.659115 7.148414 45 H 8.007985 6.736583 7.464764 9.317931 11.190506 46 H 5.532245 4.920560 4.403380 6.025984 9.500974 47 H 9.741792 8.530481 8.831864 10.759918 13.294365 48 H 7.851318 7.199954 6.471352 8.093528 11.928977 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484701 7.616173 0.000000 44 H 5.801613 4.167719 9.289876 0.000000 45 H 11.662311 9.219373 2.255154 10.080898 0.000000 46 H 8.488827 8.010645 4.795829 7.443643 4.298394 47 H 13.211270 11.115124 4.702439 11.253947 2.452105 48 H 10.531210 10.157196 6.345179 8.983230 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709527935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3518 2981. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 933. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3370 687. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000012 -0.000001579 -0.000001054 2 9 -0.000000034 -0.000000386 -0.000000433 3 9 -0.000000378 0.000001980 -0.000000067 4 8 -0.000000060 0.000000827 0.000000294 5 7 0.000000352 -0.000000140 0.000001406 6 7 -0.000000052 -0.000000386 -0.000000655 7 7 0.000000413 0.000000439 0.000001757 8 7 0.000000631 0.000000047 0.000002463 9 7 0.000000114 -0.000000542 0.000000059 10 6 -0.000000029 0.000000299 0.000000061 11 6 -0.000000227 0.000000002 -0.000000796 12 6 0.000000228 -0.000000381 0.000000578 13 6 -0.000000139 0.000000741 0.000000052 14 6 -0.000000486 0.000000677 -0.000001309 15 6 -0.000000152 -0.000000586 -0.000000776 16 6 -0.000000159 0.000000371 -0.000000182 17 6 -0.000000251 0.000001569 0.000000172 18 6 0.000000052 -0.000001034 -0.000000710 19 6 -0.000000185 0.000000792 -0.000000252 20 6 -0.000000343 0.000001980 0.000000174 21 6 0.000000573 -0.000000334 0.000001712 22 6 0.000000068 -0.000001741 -0.000000961 23 6 -0.000000308 0.000001574 -0.000000023 24 6 0.000000054 -0.000000953 -0.000000556 25 6 0.000000560 0.000000555 0.000002381 26 6 0.000000024 -0.000001602 -0.000000709 27 6 -0.000000045 -0.000000242 -0.000000206 28 6 0.000000117 -0.000001539 -0.000000400 29 6 -0.000000114 -0.000000105 -0.000000177 30 6 0.000000034 -0.000000751 -0.000000240 31 6 0.000000213 -0.000000588 -0.000000124 32 1 -0.000000220 -0.000000319 -0.000001027 33 1 0.000000307 -0.000000663 0.000000633 34 1 0.000000250 -0.000000836 0.000000361 35 1 -0.000000483 0.000001004 -0.000001102 36 1 -0.000000570 0.000001090 -0.000001333 37 1 -0.000000604 0.000000451 -0.000001906 38 1 0.000000069 0.000000880 0.000000878 39 1 -0.000000240 0.000001875 0.000000361 40 1 -0.000000197 0.000000469 -0.000000416 41 1 -0.000000394 0.000002614 0.000000331 42 1 0.000000567 -0.000000785 0.000001539 43 1 0.000000147 -0.000002334 -0.000001036 44 1 0.000000601 0.000000955 0.000002872 45 1 0.000000184 -0.000002160 -0.000000902 46 1 -0.000000090 0.000000283 -0.000000203 47 1 0.000000237 -0.000001970 -0.000000608 48 1 -0.000000047 0.000000482 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002872 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000019 Search for a local minimum. Step number 75 out of a maximum of 288 All quantities 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 75 DE= -2.27D-12 DEPred=-2.20D-12 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00104 0.00216 0.00285 0.00338 0.00505 Eigenvalues --- 0.00621 0.00936 0.01246 0.01498 0.01545 Eigenvalues --- 0.01769 0.01834 0.01959 0.02035 0.02053 Eigenvalues --- 0.02117 0.02125 0.02158 0.02168 0.02172 Eigenvalues --- 0.02185 0.02189 0.02201 0.02217 0.02230 Eigenvalues --- 0.02238 0.02263 0.02270 0.02284 0.02460 Eigenvalues --- 0.02500 0.02787 0.02924 0.04153 0.04585 Eigenvalues --- 0.04847 0.04940 0.05382 0.05473 0.05567 Eigenvalues --- 0.05615 0.05761 0.06380 0.06774 0.07238 Eigenvalues --- 0.07490 0.08523 0.08626 0.09597 0.12455 Eigenvalues --- 0.15245 0.15338 0.15789 0.15992 0.15996 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16011 Eigenvalues --- 0.16014 0.16022 0.16068 0.16617 0.17672 Eigenvalues --- 0.18213 0.19904 0.20705 0.22054 0.22338 Eigenvalues --- 0.22960 0.23172 0.23435 0.23507 0.23586 Eigenvalues --- 0.23993 0.24244 0.24616 0.24830 0.24968 Eigenvalues --- 0.25046 0.25067 0.25265 0.25455 0.25808 Eigenvalues --- 0.26175 0.27452 0.28523 0.29608 0.30557 Eigenvalues --- 0.31802 0.32552 0.33743 0.34454 0.34470 Eigenvalues --- 0.34638 0.34709 0.34876 0.34968 0.35374 Eigenvalues --- 0.35417 0.35437 0.35464 0.35501 0.35562 Eigenvalues --- 0.35585 0.35724 0.35818 0.35860 0.35908 Eigenvalues --- 0.36056 0.41311 0.41654 0.42058 0.42241 Eigenvalues --- 0.43197 0.44171 0.45134 0.45197 0.46303 Eigenvalues --- 0.46548 0.47077 0.47197 0.47481 0.47781 Eigenvalues --- 0.47949 0.48138 0.48913 0.49324 0.51882 Eigenvalues --- 0.53546 0.54571 0.55168 0.56995 0.58425 Eigenvalues --- 0.61354 0.63662 1.25615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.86944645D-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= 1.04241429D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 -0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 -0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 -0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 -0.00000 0.00000 0.00000 0.00000 2.08306 A40 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0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 -0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 -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 0.000027 0.000004 NO Predicted change in Energy=-4.366694D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595305 2.560099 2 9 0 -3.572668 -1.272253 1.666717 3 9 0 -6.950207 -1.307322 -1.571069 4 8 0 -0.926174 0.488285 -1.189493 5 7 0 -2.337242 2.045233 0.855960 6 7 0 1.552297 -0.731094 0.280557 7 7 0 -2.056182 2.825215 -0.211354 8 7 0 -3.813784 3.660741 0.926647 9 7 0 8.536333 1.812219 -1.368956 10 6 0 -1.598768 -0.113591 -0.111401 11 6 0 -0.842050 -1.436832 0.230534 12 6 0 -1.565811 0.843144 1.104093 13 6 0 -3.049143 -0.441385 -0.492666 14 6 0 -0.675953 -2.318600 -1.010138 15 6 0 0.497081 -1.198521 0.876670 16 6 0 -3.964459 -0.998944 0.401763 17 6 0 -3.519976 -0.193053 -1.784362 18 6 0 2.634597 -0.650796 1.128936 19 6 0 -5.275869 -1.299029 0.071127 20 6 0 -4.827798 -0.476995 -2.166570 21 6 0 -3.386772 2.555515 1.518536 22 6 0 2.388950 -1.078352 2.411134 23 6 0 -5.685241 -1.026162 -1.225823 24 6 0 3.909276 -0.131163 0.612461 25 6 0 -2.971898 3.777370 -0.126805 26 6 0 5.071612 -0.109700 1.399186 27 6 0 3.974867 0.359441 -0.700561 28 6 0 6.261752 0.388698 0.895834 29 6 0 5.160104 0.859908 -1.215738 30 6 0 6.313197 0.878179 -0.418286 31 6 0 7.538592 1.392822 -0.942205 32 1 0 -1.464042 -1.965963 0.958902 33 1 0 -0.528802 1.131600 1.293854 34 1 0 -1.974404 0.369040 1.996209 35 1 0 -0.042107 -1.822169 -1.746417 36 1 0 -1.646869 -2.529397 -1.465638 37 1 0 -0.212389 -3.269221 -0.733909 38 1 0 -1.187105 1.430081 -1.201683 39 1 0 -2.826933 0.228604 -2.503491 40 1 0 -5.949625 -1.729863 0.802066 41 1 0 -5.179905 -0.279703 -3.172797 42 1 0 -3.793318 2.101918 2.411739 43 1 0 3.058311 -1.114285 3.258708 44 1 0 -3.024267 4.579913 -0.849852 45 1 0 5.054342 -0.489701 2.415204 46 1 0 3.078601 0.343208 -1.310235 47 1 0 7.153841 0.399500 1.512847 48 1 0 5.198798 1.238013 -2.231853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439095 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610430 4.273331 6.297522 0.000000 5 N 5.076684 3.631710 6.197543 2.932418 0.000000 6 N 2.562273 5.336624 8.720844 3.129017 4.813272 7 N 5.930685 4.755642 6.548143 2.773971 1.351490 8 N 7.158664 4.994023 6.384151 4.783390 2.189757 9 N 9.352237 12.859128 15.798902 9.556361 11.101314 10 C 3.861746 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673154 2.969668 6.385352 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916996 14 C 3.916887 4.080606 6.379937 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231485 1.352148 3.591915 3.738332 3.481544 17 C 6.260154 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261434 9.979455 4.399057 5.662356 19 C 6.538940 2.333991 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961510 3.835143 6.096329 4.202547 1.341979 22 C 1.712090 6.011043 10.155305 5.138960 5.874712 23 C 7.499630 3.590307 1.341039 4.994356 4.997638 24 C 3.978994 7.641533 11.139099 5.197338 6.619288 25 C 7.073818 5.392248 6.615658 4.016512 2.090195 26 C 4.702538 8.726207 12.441095 6.559899 7.734982 27 C 4.976473 8.076615 11.085718 4.927054 6.716202 28 C 6.077492 10.003441 13.546880 7.484971 8.757191 29 C 6.293999 9.440126 12.307835 6.097669 7.868108 30 C 6.766618 10.329662 13.491598 7.290766 8.821327 31 C 8.191202 11.720460 14.751662 8.516548 10.059380 32 H 2.768308 2.329923 6.077217 3.305788 4.106430 33 H 3.272560 3.896493 7.442484 2.595914 2.072904 34 H 3.416605 2.314489 6.347778 3.355846 2.059477 35 H 4.387104 4.941331 6.929478 2.535732 5.195846 36 H 4.784282 3.885969 5.443343 3.114813 5.176260 37 H 3.821649 4.587196 7.067396 3.851740 5.940211 38 H 5.206644 4.606651 6.390866 0.977350 2.436210 39 H 6.469806 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570399 2.609880 5.841366 5.225282 41 H 8.361934 5.195118 2.599135 4.755789 5.451325 42 H 5.869992 3.462481 6.119773 4.877827 2.131624 43 H 2.446470 6.821238 11.114606 6.183110 6.698340 44 H 8.006803 6.393881 7.112854 4.610724 3.131517 45 H 4.433280 8.694707 12.675491 7.051019 7.968228 46 H 4.908832 7.464003 10.167069 4.009221 6.076237 47 H 6.775794 10.857091 14.537811 8.520397 9.655081 48 H 7.117698 9.921638 12.430353 6.258105 8.184014 6 7 8 9 10 6 N 0.000000 7 N 5.090228 0.000000 8 N 6.964227 2.254399 0.000000 9 N 7.613547 10.703624 12.696937 0.000000 10 C 3.234833 2.975870 4.497713 10.392808 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588736 2.428883 3.608840 10.445496 1.547208 13 C 4.674938 3.425753 4.407558 11.835111 1.535057 14 C 3.025089 5.385343 7.024930 10.102407 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524584 4.317596 4.691575 12.934755 2.577534 17 C 5.502848 3.704996 4.720977 12.228993 2.548756 18 C 1.377523 5.990195 7.759632 6.865595 4.443917 19 C 6.854944 5.239807 5.241081 14.231325 3.867771 20 C 6.838026 4.733848 5.264701 13.582219 3.844791 21 C 6.060428 2.199029 1.324460 12.290262 3.602469 22 C 2.315154 6.471049 7.945854 7.773982 4.816206 23 C 7.398526 5.388165 5.486578 14.502760 4.332896 24 C 2.454675 6.708616 8.609465 5.395591 5.555432 25 C 6.400041 1.323738 1.353564 11.740704 4.126173 26 C 3.744735 7.874834 9.663838 4.833288 6.839287 27 C 2.832085 6.533982 8.614492 4.833662 5.624613 28 C 4.879700 8.737877 10.593566 3.511325 7.940692 29 C 4.217400 7.546257 9.641843 3.511309 6.917341 30 C 5.073885 8.595363 10.588070 2.592014 7.979785 31 C 6.468531 9.728596 11.726572 1.163399 9.297895 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971089 2.732558 4.162031 9.472617 2.161034 34 H 4.073251 3.303456 3.919512 11.130260 2.194551 35 H 2.800213 5.292551 7.171689 9.324210 2.831203 36 H 4.064203 5.514765 6.981143 11.070527 2.769908 37 H 3.253513 6.388646 7.984477 10.137280 3.502509 38 H 3.791046 1.918970 4.050318 9.732382 1.934193 39 H 5.277272 3.548287 4.951696 11.529043 2.710643 40 H 7.586063 6.077390 5.799651 15.069926 4.730404 41 H 7.579706 5.307382 5.847976 13.991610 4.714263 42 H 6.414319 3.228223 2.153102 12.899530 4.011330 43 H 3.359212 7.329327 8.687064 7.745219 5.835016 44 H 7.101377 2.103291 2.150387 11.898617 4.960478 45 H 4.108444 8.273272 9.903819 5.634089 7.126645 46 H 2.452417 5.808089 7.969607 5.652280 4.850119 47 H 5.845860 9.678919 11.457230 3.494545 8.916816 48 H 4.846293 7.696515 9.852531 3.494774 7.247761 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439586 22 C 3.914446 4.587007 6.197631 4.757830 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582790 7.052455 5.333107 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172392 6.711957 8.344805 6.612003 4.731267 27 C 5.224579 5.847209 7.072571 5.375674 4.124306 28 C 7.364726 7.843509 9.450382 7.687259 5.979219 29 C 6.587304 7.114761 8.343137 6.648666 5.509908 30 C 7.548364 8.024813 9.455167 7.708301 6.310055 31 C 8.922859 9.347707 10.754837 9.014323 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236450 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788215 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931636 6.400639 5.626443 43 H 4.948404 5.464101 7.199070 5.798116 3.498729 44 H 6.490803 4.461888 5.034047 7.289016 6.983629 45 H 6.359032 6.879092 8.609559 6.922003 4.861907 46 H 4.573185 5.258277 6.231633 4.612154 3.718028 47 H 8.303657 8.740493 10.432164 8.663671 6.875380 48 H 7.050531 7.552773 8.594979 6.975298 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832943 4.530032 4.985246 22 C 6.664059 7.300777 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806560 1.470228 9.274903 9.174915 25 C 4.906907 4.337297 7.253849 5.578287 5.069973 26 C 9.134341 9.162823 2.510949 10.499933 10.528430 27 C 8.129774 7.592928 2.482733 9.429854 8.963020 28 C 10.331750 10.158942 3.780362 11.689536 11.537151 29 C 9.451418 8.762183 3.762700 10.734364 10.121738 30 C 10.479804 9.985239 4.273612 11.801957 11.358466 31 C 11.825691 11.203399 5.702207 13.133290 12.566737 32 H 2.738177 3.859478 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748346 34 H 2.893780 4.122798 4.799491 4.169901 5.117262 35 H 4.547221 3.840707 4.099331 5.565016 4.988873 36 H 3.346744 3.011415 5.347139 4.128570 3.849932 37 H 4.530115 4.637499 4.293212 5.492592 5.581312 38 H 4.023046 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699275 4.790498 7.109227 4.386669 5.355544 43 H 7.582529 8.339970 2.220425 8.924874 9.593253 44 H 5.794321 4.888787 7.956046 6.362380 5.528000 45 H 9.254839 9.552136 2.745106 10.623698 10.892636 46 H 7.371364 6.637289 2.671093 8.625675 7.994823 47 H 11.260850 11.187184 4.655543 12.627796 12.564475 48 H 9.793119 8.846763 4.630079 11.020841 10.172420 21 22 23 24 25 21 C 0.000000 22 C 6.881910 0.000000 23 C 5.063879 8.855661 0.000000 24 C 7.827613 2.538461 9.809947 0.000000 25 C 2.090980 7.665367 5.625299 7.948188 0.000000 26 C 8.869153 3.026384 11.110376 1.403718 9.062892 27 C 7.996303 3.776907 9.773100 1.403218 7.763310 28 C 9.908424 4.409871 12.216132 2.425840 9.888841 29 C 9.132384 4.958866 11.008127 2.426748 8.707859 30 C 10.032654 5.218558 12.175432 2.803577 9.731560 31 C 11.259249 6.623473 13.446251 4.232192 10.808392 32 H 4.945083 4.212170 4.845077 5.688502 6.036411 33 H 3.200939 3.826941 6.131359 4.664268 3.871316 34 H 2.646437 4.615838 5.108659 6.064870 4.137499 35 H 6.403969 4.873247 5.722727 4.902778 6.523929 36 H 6.147267 5.781239 4.315747 6.398497 6.582058 37 H 7.005553 4.632296 5.935099 5.352405 7.591964 38 H 3.674878 5.668584 5.125128 5.630426 3.138568 39 H 4.680239 7.284718 3.372950 7.430686 4.273569 40 H 5.044404 8.517359 2.162736 9.989481 6.329240 41 H 5.767355 9.439580 2.145524 9.847001 5.532919 42 H 1.081130 6.952305 5.157142 8.219124 3.150568 43 H 7.618054 1.080610 9.826927 2.948440 8.470739 44 H 3.136696 8.482506 6.216929 8.509207 1.081487 45 H 9.018302 2.729623 11.352687 2.165551 9.438763 46 H 7.395763 4.042900 8.870582 2.147512 7.057090 47 H 10.758855 5.069039 13.205107 3.408739 10.799493 48 H 9.461144 5.900688 11.162476 3.409931 8.811346 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143537 8.076899 7.522893 8.394714 33 H 5.737295 4.985675 6.842656 6.223787 7.057520 34 H 7.087451 6.531959 8.309360 7.839564 8.647157 35 H 6.243196 4.689277 7.183876 5.876918 7.031764 36 H 7.694162 6.366682 8.754319 7.608201 8.721878 37 H 6.515623 5.540886 7.612551 6.793052 7.738463 38 H 6.950323 5.295597 7.808299 6.372783 7.561272 39 H 8.816596 7.037909 9.704908 8.114778 9.397447 40 H 11.155678 10.252738 12.394145 11.584668 12.596347 41 H 11.226109 9.504225 12.161909 10.585111 11.875159 42 H 9.192579 8.547944 10.312009 9.739864 10.566373 43 H 2.918971 4.322934 4.254899 5.323124 5.299479 44 H 9.622573 8.174506 10.336530 8.997569 10.053722 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375621 3.252962 0.000000 34 H 10.008970 2.605516 1.778923 0.000000 35 H 8.273447 3.059628 4.266717 4.747886 0.000000 36 H 10.001523 2.495851 4.718873 4.526875 1.776026 37 H 9.047416 2.476030 4.855839 4.878031 1.774296 38 H 8.729634 4.034592 2.598106 3.460081 3.490686 39 H 10.546902 4.319926 4.529530 4.581903 3.540351 40 H 13.954413 4.494530 6.149403 4.651211 6.434443 41 H 13.020485 5.807068 6.601174 6.116758 5.550741 42 H 11.839086 4.907537 3.584446 2.546366 6.838151 43 H 6.633715 5.144526 4.666052 5.396515 5.930007 44 H 11.033588 6.968098 4.765888 5.189772 7.119253 45 H 4.581221 6.840285 5.920941 7.093395 6.713297 46 H 4.596591 5.578249 4.518429 6.038717 3.823341 47 H 2.676191 8.953780 7.720552 9.141084 8.206113 48 H 2.676153 8.052317 6.726613 8.371764 6.088304 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929042 6.135530 6.056555 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348149 4.682227 43 H 6.816209 5.593052 6.662766 8.345202 9.357187 44 H 7.267648 8.338406 3.663385 4.659115 7.148415 45 H 8.007966 6.736550 7.464791 9.317941 11.190510 46 H 5.532276 4.920611 4.403332 6.025972 9.500964 47 H 9.741781 8.530461 8.831883 10.759927 13.294368 48 H 7.851344 7.199996 6.471313 8.093519 11.928969 41 42 43 44 45 41 H 0.000000 42 H 6.227502 0.000000 43 H 10.484703 7.616177 0.000000 44 H 5.801613 4.167719 9.289883 0.000000 45 H 11.662318 9.219414 2.255159 10.080948 0.000000 46 H 8.488821 8.010583 4.795826 7.443563 4.298394 47 H 13.211277 11.115149 4.702440 11.253981 2.452106 48 H 10.531206 10.157137 6.345176 8.983152 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711493051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1446. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3405 1520. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1446. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2025 888. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000008 -0.000001573 -0.000001051 2 9 -0.000000010 -0.000000409 -0.000000334 3 9 -0.000000426 0.000001965 -0.000000072 4 8 -0.000000094 0.000000824 0.000000337 5 7 0.000000370 -0.000000190 0.000001448 6 7 -0.000000293 -0.000000472 -0.000000624 7 7 0.000000459 0.000000511 0.000001610 8 7 0.000000727 -0.000000034 0.000002448 9 7 0.000000010 -0.000000601 0.000000104 10 6 -0.000000082 0.000000310 -0.000000000 11 6 -0.000000225 0.000000029 -0.000000746 12 6 0.000000293 -0.000000491 0.000000551 13 6 -0.000000174 0.000000777 -0.000000065 14 6 -0.000000476 0.000000685 -0.000001323 15 6 0.000000072 -0.000000517 -0.000000924 16 6 -0.000000031 0.000000455 -0.000000330 17 6 -0.000000201 0.000001546 0.000000306 18 6 -0.000000157 -0.000001082 -0.000000777 19 6 -0.000000260 0.000000748 -0.000000197 20 6 -0.000000242 0.000002014 0.000000168 21 6 0.000000412 -0.000000175 0.000001744 22 6 0.000000070 -0.000001781 -0.000000799 23 6 -0.000000327 0.000001590 -0.000000079 24 6 0.000000015 -0.000000952 -0.000000548 25 6 0.000000490 0.000000537 0.000002497 26 6 0.000000302 -0.000001558 -0.000000599 27 6 -0.000000034 -0.000000166 -0.000000445 28 6 0.000000170 -0.000001407 -0.000000643 29 6 0.000000121 -0.000000113 -0.000000080 30 6 -0.000000009 -0.000000797 -0.000000163 31 6 0.000000188 -0.000000580 -0.000000119 32 1 -0.000000208 -0.000000326 -0.000001025 33 1 0.000000294 -0.000000640 0.000000640 34 1 0.000000239 -0.000000823 0.000000368 35 1 -0.000000505 0.000000988 -0.000001076 36 1 -0.000000555 0.000001088 -0.000001334 37 1 -0.000000609 0.000000448 -0.000001915 38 1 0.000000082 0.000000868 0.000000876 39 1 -0.000000276 0.000001861 0.000000388 40 1 -0.000000211 0.000000457 -0.000000402 41 1 -0.000000412 0.000002612 0.000000329 42 1 0.000000583 -0.000000796 0.000001525 43 1 0.000000194 -0.000002335 -0.000000997 44 1 0.000000618 0.000000939 0.000002874 45 1 0.000000136 -0.000002154 -0.000000840 46 1 -0.000000130 0.000000243 -0.000000194 47 1 0.000000169 -0.000001963 -0.000000607 48 1 -0.000000075 0.000000441 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002874 RMS 0.000000897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000044 Search for a local minimum. Step number 76 out of a maximum of 288 All quantities 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 76 DE= 1.14D-11 DEPred=-4.37D-12 R=-2.60D+00 Trust test=-2.60D+00 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00107 0.00219 0.00286 0.00337 0.00502 Eigenvalues --- 0.00623 0.00938 0.01253 0.01497 0.01544 Eigenvalues --- 0.01769 0.01836 0.01959 0.02035 0.02052 Eigenvalues --- 0.02117 0.02125 0.02158 0.02168 0.02173 Eigenvalues --- 0.02185 0.02189 0.02201 0.02217 0.02230 Eigenvalues --- 0.02238 0.02263 0.02270 0.02283 0.02460 Eigenvalues --- 0.02500 0.02794 0.02924 0.04155 0.04578 Eigenvalues --- 0.04837 0.04940 0.05378 0.05469 0.05565 Eigenvalues --- 0.05614 0.05764 0.06379 0.06778 0.07237 Eigenvalues --- 0.07483 0.08535 0.08624 0.09595 0.12444 Eigenvalues --- 0.15207 0.15306 0.15786 0.15992 0.15996 Eigenvalues --- 0.16002 0.16004 0.16004 0.16005 0.16012 Eigenvalues --- 0.16015 0.16022 0.16066 0.16600 0.17674 Eigenvalues --- 0.18206 0.19877 0.20809 0.22051 0.22333 Eigenvalues --- 0.22958 0.23157 0.23422 0.23506 0.23555 Eigenvalues --- 0.23990 0.24233 0.24626 0.24820 0.24965 Eigenvalues --- 0.25043 0.25069 0.25254 0.25453 0.25808 Eigenvalues --- 0.26151 0.27437 0.28528 0.29600 0.30549 Eigenvalues --- 0.31808 0.32557 0.33745 0.34453 0.34472 Eigenvalues --- 0.34640 0.34698 0.34870 0.34966 0.35379 Eigenvalues --- 0.35417 0.35437 0.35463 0.35501 0.35562 Eigenvalues --- 0.35585 0.35736 0.35818 0.35862 0.35908 Eigenvalues --- 0.36055 0.41311 0.41669 0.42052 0.42242 Eigenvalues --- 0.43171 0.44167 0.45135 0.45196 0.46309 Eigenvalues --- 0.46549 0.47076 0.47211 0.47483 0.47784 Eigenvalues --- 0.47950 0.48137 0.48914 0.49326 0.51900 Eigenvalues --- 0.53542 0.54567 0.55168 0.56996 0.58433 Eigenvalues --- 0.61360 0.63705 1.25616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.64550122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06772313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95216 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09793 A4 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87689 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 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3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D30 -0.92512 -0.00000 0.00000 -0.00000 -0.00000 -0.92512 D31 1.24543 -0.00000 0.00000 -0.00001 -0.00001 1.24543 D32 -2.98993 -0.00000 0.00000 -0.00001 -0.00001 -2.98994 D33 -2.99522 -0.00000 0.00000 -0.00001 -0.00001 -2.99523 D34 -0.82468 -0.00000 0.00000 -0.00001 -0.00001 -0.82468 D35 1.22314 -0.00000 0.00000 -0.00001 -0.00001 1.22314 D36 1.17134 -0.00000 0.00000 -0.00001 -0.00001 1.17134 D37 -2.94130 0.00000 0.00000 -0.00001 -0.00001 -2.94130 D38 -0.89348 -0.00000 0.00000 -0.00001 -0.00001 -0.89348 D39 1.15900 0.00000 0.00000 0.00000 0.00000 1.15900 D40 -0.92547 -0.00000 0.00000 0.00000 0.00000 -0.92547 D41 -3.02598 0.00000 0.00000 0.00000 0.00000 -3.02598 D42 -3.07281 0.00000 0.00000 0.00000 0.00000 -3.07281 D43 1.12590 -0.00000 0.00000 0.00000 0.00000 1.12590 D44 -0.97461 -0.00000 0.00000 0.00000 0.00000 -0.97461 D45 -0.96650 0.00000 0.00000 0.00000 0.00000 -0.96650 D46 -3.05097 0.00000 0.00000 0.00000 0.00000 -3.05097 D47 1.13171 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-0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000391 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.258165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763579 -1.595288 2.560096 2 9 0 -3.572672 -1.272275 1.666699 3 9 0 -6.950198 -1.307318 -1.571101 4 8 0 -0.926174 0.488310 -1.189477 5 7 0 -2.337259 2.045225 0.855992 6 7 0 1.552300 -0.731094 0.280550 7 7 0 -2.056205 2.825220 -0.211314 8 7 0 -3.813801 3.660731 0.926708 9 7 0 8.536350 1.812168 -1.368981 10 6 0 -1.598770 -0.113583 -0.111395 11 6 0 -0.842047 -1.436826 0.230526 12 6 0 -1.565822 0.843136 1.104111 13 6 0 -3.049141 -0.441378 -0.492671 14 6 0 -0.675948 -2.318580 -1.010155 15 6 0 0.497083 -1.198516 0.876663 16 6 0 -3.964459 -0.998953 0.401747 17 6 0 -3.519971 -0.193032 -1.784366 18 6 0 2.634598 -0.650788 1.128932 19 6 0 -5.275866 -1.299039 0.071102 20 6 0 -4.827789 -0.476975 -2.166583 21 6 0 -3.386786 2.555498 1.518580 22 6 0 2.388947 -1.078334 2.411133 23 6 0 -5.685234 -1.026157 -1.225846 24 6 0 3.909279 -0.131163 0.612455 25 6 0 -2.971921 3.777373 -0.126748 26 6 0 5.071590 -0.109601 1.399215 27 6 0 3.974899 0.359333 -0.700606 28 6 0 6.261733 0.388784 0.895859 29 6 0 5.160140 0.859787 -1.215788 30 6 0 6.313207 0.878153 -0.418301 31 6 0 7.538606 1.392783 -0.942226 32 1 0 -1.464037 -1.965966 0.958888 33 1 0 -0.528816 1.131595 1.293879 34 1 0 -1.974416 0.369018 1.996219 35 1 0 -0.042103 -1.822139 -1.746429 36 1 0 -1.646862 -2.529375 -1.465659 37 1 0 -0.212381 -3.269203 -0.733937 38 1 0 -1.187114 1.430104 -1.201658 39 1 0 -2.826927 0.228637 -2.503486 40 1 0 -5.949624 -1.729885 0.802033 41 1 0 -5.179893 -0.279672 -3.172808 42 1 0 -3.793327 2.101889 2.411780 43 1 0 3.058307 -1.114270 3.258708 44 1 0 -3.024294 4.579925 -0.849785 45 1 0 5.054297 -0.489509 2.415268 46 1 0 3.078653 0.343026 -1.310307 47 1 0 7.153802 0.399663 1.512899 48 1 0 5.198856 1.237806 -2.231934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755117 4.678916 0.000000 4 O 4.610416 4.273330 6.297522 0.000000 5 N 5.076662 3.631707 6.197542 2.932420 0.000000 6 N 2.562273 5.336631 8.720844 3.129019 4.813289 7 N 5.930664 4.755636 6.548134 2.773972 1.351490 8 N 7.158638 4.994025 6.384164 4.783396 2.189757 9 N 9.352238 12.859143 15.798899 9.556369 11.101360 10 C 3.861736 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673134 2.969666 6.385352 2.407404 1.449723 13 C 5.018738 2.372205 4.138974 2.420092 2.916996 14 C 3.916897 4.080602 6.379931 2.823721 5.028444 15 C 1.749970 4.146385 7.839986 3.023239 4.307641 16 C 5.231485 1.352149 3.591915 3.738331 3.481542 17 C 6.260149 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261441 9.979455 4.399052 5.662362 19 C 6.538941 2.333992 2.345268 4.868623 4.520571 20 C 7.406451 4.111189 2.355565 4.136316 4.658346 21 C 5.961485 3.835146 6.096342 4.202553 1.341979 22 C 1.712089 6.011048 10.155306 5.138948 5.874700 23 C 7.499630 3.590308 1.341039 4.994355 4.997637 24 C 3.978994 7.641542 11.139098 5.197337 6.619306 25 C 7.073795 5.392245 6.615658 4.016517 2.090194 26 C 4.702538 8.726204 12.441089 6.559878 7.734947 27 C 4.976474 8.076640 11.085722 4.927084 6.716292 28 C 6.077493 10.003442 13.546873 7.484954 8.757172 29 C 6.294000 9.440150 12.307838 6.097697 7.868198 30 C 6.766619 10.329675 13.491596 7.290771 8.821363 31 C 8.191203 11.720475 14.751660 8.516555 10.059422 32 H 2.768310 2.329924 6.077222 3.305788 4.106428 33 H 3.272534 3.896492 7.442483 2.595913 2.072904 34 H 3.416588 2.314487 6.347777 3.355846 2.059476 35 H 4.387111 4.941327 6.929470 2.535735 5.195849 36 H 4.784291 3.885963 5.443337 3.114818 5.176260 37 H 3.821668 4.587192 7.067391 3.851743 5.940213 38 H 5.206629 4.606649 6.390861 0.977350 2.436212 39 H 6.469799 4.494366 4.497763 2.325277 3.850436 40 H 6.940893 2.570400 2.609880 5.841365 5.225279 41 H 8.361931 5.195118 2.599136 4.755788 5.451325 42 H 5.869967 3.462488 6.119793 4.877833 2.131624 43 H 2.446470 6.821242 11.114607 6.183098 6.698327 44 H 8.006780 6.393877 7.112851 4.610728 3.131517 45 H 4.433281 8.694692 12.675482 7.050982 7.968143 46 H 4.908833 7.464040 10.167079 4.009283 6.076383 47 H 6.775795 10.857084 14.537801 8.520370 9.655032 48 H 7.117700 9.921671 12.430361 6.258151 8.184146 6 7 8 9 10 6 N 0.000000 7 N 5.090246 0.000000 8 N 6.964243 2.254399 0.000000 9 N 7.613546 10.703676 12.696992 0.000000 10 C 3.234839 2.975868 4.497718 10.392820 0.000000 11 C 2.496690 4.453586 5.941471 10.053294 1.562213 12 C 3.588752 2.428884 3.608840 10.445530 1.547208 13 C 4.674941 3.425748 4.407567 11.835117 1.535057 14 C 3.025082 5.385344 7.024936 10.102389 2.553700 15 C 1.298968 4.888090 6.496038 8.873384 2.558503 16 C 5.524588 4.317589 4.691581 12.934764 2.577534 17 C 5.502846 3.704990 4.720990 12.228992 2.548756 18 C 1.377523 5.990202 7.759635 6.865596 4.443918 19 C 6.854946 5.239799 5.241090 14.231330 3.867770 20 C 6.838025 4.733841 5.264716 13.582215 3.844791 21 C 6.060444 2.199029 1.324460 12.290310 3.602473 22 C 2.315154 6.471038 7.945838 7.773984 4.816200 23 C 7.398526 5.388157 5.486591 14.502759 4.332895 24 C 2.454675 6.708635 8.609482 5.395591 5.555436 25 C 6.400058 1.323738 1.353564 11.740761 4.126175 26 C 3.744738 7.874797 9.663790 4.833288 6.839274 27 C 2.832081 6.534081 8.614594 4.833662 5.624643 28 C 4.879702 8.737857 10.593534 3.511325 7.940683 29 C 4.217397 7.546359 9.641950 3.511309 6.917370 30 C 5.073885 8.595404 10.588110 2.592014 7.979795 31 C 6.468530 9.728643 11.726621 1.163399 9.297906 32 H 3.329165 4.967443 6.097716 10.940796 2.143591 33 H 2.971109 2.732561 4.162027 9.472657 2.161034 34 H 4.073266 3.303456 3.919511 11.130295 2.194551 35 H 2.800204 5.292554 7.171697 9.324190 2.831203 36 H 4.064197 5.514764 6.981150 11.070508 2.769908 37 H 3.253503 6.388647 7.984482 10.137253 3.502509 38 H 3.791056 1.918971 4.050324 9.732406 1.934193 39 H 5.277269 3.548283 4.951709 11.529039 2.710643 40 H 7.586066 6.077382 5.799658 15.069933 4.730403 41 H 7.579702 5.307375 5.847992 13.991601 4.714263 42 H 6.414333 3.228223 2.153102 12.899575 4.011335 43 H 3.359212 7.329316 8.687044 7.745224 5.835010 44 H 7.101394 2.103291 2.150387 11.898678 4.960479 45 H 4.108450 8.273185 9.903709 5.634088 7.126615 46 H 2.452409 5.808256 7.969775 5.652281 4.850172 47 H 5.845863 9.678866 11.457159 3.494545 8.916797 48 H 4.846288 7.696668 9.852693 3.494775 7.247803 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069808 0.000000 15 C 1.505840 2.911297 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395951 3.814340 4.491183 17 C 3.574644 3.638082 1.397079 3.633982 4.922275 18 C 3.675874 4.458245 5.914249 4.279829 2.220949 19 C 4.438823 4.406864 2.451882 4.834028 5.829749 20 C 4.749061 4.804223 2.442711 4.686856 6.175454 21 C 4.906468 2.533748 3.624970 6.123707 5.439588 22 C 3.914446 4.586998 6.197628 4.757835 2.438891 23 C 5.074064 5.088469 2.797945 5.177821 6.532327 24 C 4.942239 5.582805 7.052457 5.333101 3.584987 25 C 5.643746 3.478775 4.235295 6.573625 6.148194 26 C 6.172396 6.711932 8.344794 6.612023 4.731270 27 C 5.224574 5.847278 7.072590 5.375632 4.124303 28 C 7.364728 7.843496 9.450374 7.687270 5.979221 29 C 6.587299 7.114828 8.343155 6.648626 5.509906 30 C 7.548363 8.024841 9.455172 7.708287 6.310055 31 C 8.922857 9.347739 10.754843 9.014306 7.720507 32 H 1.094245 2.814694 2.635137 2.150013 2.107542 33 H 2.797431 1.092979 3.466706 4.151377 2.579913 34 H 2.767852 1.089768 2.829550 4.236448 3.133509 35 H 2.167193 4.189390 3.538459 1.091014 2.749589 36 H 2.172195 4.240768 2.696817 1.092974 3.442986 37 H 2.164319 4.703356 4.012731 1.093103 2.717557 38 H 3.223275 2.409257 2.733542 3.788218 3.750410 39 H 3.766740 3.870756 2.131121 3.653090 4.950880 40 H 5.147800 5.092093 3.427726 5.607339 6.469000 41 H 5.633701 5.710888 3.427737 5.396270 7.033530 42 H 5.098081 2.873367 3.931648 6.400644 5.626444 43 H 4.948404 5.464092 7.199067 5.798122 3.498729 44 H 6.490806 4.461888 5.034048 7.289021 6.983631 45 H 6.359039 6.879029 8.609538 6.922046 4.861913 46 H 4.573175 5.258391 6.231668 4.612078 3.718023 47 H 8.303661 8.740459 10.432148 8.663696 6.875382 48 H 7.050523 7.552869 8.595007 6.975238 6.140497 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648125 6.824629 0.000000 19 C 1.385340 2.783735 8.007164 0.000000 20 C 2.759370 1.391798 8.159525 2.425654 0.000000 21 C 3.770297 4.299024 6.832946 4.530042 4.985259 22 C 6.664060 7.300772 1.373746 8.017095 8.567286 23 C 2.368727 2.386296 8.654795 1.387127 1.386290 24 C 7.924217 7.806557 1.470229 9.274907 9.174912 25 C 4.906906 4.337300 7.253854 5.578286 5.069975 26 C 9.134335 9.162809 2.510950 10.499929 10.528418 27 C 8.129793 7.592939 2.482733 9.429867 8.963026 28 C 10.331746 10.158929 3.780363 11.689533 11.537140 29 C 9.451436 8.762193 3.762700 10.734377 10.121743 30 C 10.479811 9.985237 4.273612 11.801962 11.358463 31 C 11.825700 11.203398 5.702208 13.133295 12.566733 32 H 2.738180 3.859482 4.307831 3.970264 4.827059 33 H 4.139901 4.491908 3.634733 5.471532 5.748345 34 H 2.893779 4.122798 4.799500 4.169900 5.117261 35 H 4.547216 3.840702 4.099328 5.565009 4.988867 36 H 3.346738 3.011413 5.347138 4.128563 3.849927 37 H 4.530111 4.637497 4.293211 5.492587 5.581309 38 H 4.023043 2.901093 4.936318 5.077995 4.221676 39 H 3.352811 1.084089 6.617862 3.867765 2.148219 40 H 2.152991 3.867117 8.657955 1.083438 3.411888 41 H 3.843448 2.165784 8.927987 3.401658 1.084156 42 H 3.699289 4.790514 7.109230 4.386686 5.355563 43 H 7.582531 8.339965 2.220426 8.924877 9.593250 44 H 5.794318 4.888789 7.956051 6.362376 5.528000 45 H 9.254823 9.552114 2.745108 10.623687 10.892619 46 H 7.371395 6.637313 2.671093 8.625698 7.994838 47 H 11.260840 11.187165 4.655543 12.627787 12.564458 48 H 9.793146 8.846782 4.630079 11.020860 10.172431 21 22 23 24 25 21 C 0.000000 22 C 6.881895 0.000000 23 C 5.063891 8.855661 0.000000 24 C 7.827629 2.538462 9.809946 0.000000 25 C 2.090980 7.665353 5.625299 7.948207 0.000000 26 C 8.869111 3.026383 11.110368 1.403718 9.062847 27 C 7.996395 3.776910 9.773108 1.403218 7.763416 28 C 9.908398 4.409872 12.216125 2.425841 9.888813 29 C 9.132478 4.958869 11.008135 2.426748 8.707970 30 C 10.032690 5.218560 12.175431 2.803578 9.731603 31 C 11.259292 6.623475 13.446250 4.232192 10.808443 32 H 4.945084 4.212171 4.845081 5.688501 6.036411 33 H 3.200935 3.826928 6.131359 4.664288 3.871316 34 H 2.646436 4.615834 5.108658 6.064887 4.137498 35 H 6.403975 4.873250 5.722720 4.902770 6.523936 36 H 6.147272 5.781244 4.315741 6.398490 6.582061 37 H 7.005557 4.632308 5.935095 5.352397 7.591968 38 H 3.674883 5.668573 5.125123 5.630433 3.138573 39 H 4.680251 7.284709 3.372950 7.430681 4.273574 40 H 5.044412 8.517364 2.162736 9.989486 6.329237 41 H 5.767369 9.439576 2.145524 9.846995 5.532922 42 H 1.081130 6.952290 5.157161 8.219138 3.150568 43 H 7.618036 1.080610 9.826927 2.948442 8.470723 44 H 3.136696 8.482492 6.216927 8.509226 1.081487 45 H 9.018203 2.729620 11.352675 2.165551 9.438660 46 H 7.395913 4.042904 8.870598 2.147512 7.057265 47 H 10.758794 5.069038 13.205095 3.408739 10.799427 48 H 9.461285 5.900692 11.162489 3.409931 8.811515 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808406 6.143530 8.076902 7.522886 8.394712 33 H 5.737265 4.985761 6.842641 6.223868 7.057554 34 H 7.087432 6.532023 8.309353 7.839627 8.647187 35 H 6.243214 4.689230 7.183886 5.876873 7.031748 36 H 7.694180 6.366643 8.754330 7.608162 8.721864 37 H 6.515656 5.540822 7.612572 6.792990 7.738443 38 H 6.950295 5.295657 7.808280 6.372840 7.561291 39 H 8.816578 7.037919 9.704892 8.114786 9.397442 40 H 11.155676 10.252752 12.394144 11.584682 12.596353 41 H 11.226096 9.504227 12.161895 10.585111 11.875151 42 H 9.192537 8.548029 10.311983 9.739951 10.566406 43 H 2.918969 4.322941 4.254899 5.323130 5.299483 44 H 9.622526 8.174617 10.336501 8.997686 10.053767 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146757 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410811 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795050 0.000000 33 H 8.375660 3.252959 0.000000 34 H 10.009003 2.605512 1.778923 0.000000 35 H 8.273428 3.059628 4.266721 4.747886 0.000000 36 H 10.001506 2.495853 4.718874 4.526872 1.776025 37 H 9.047391 2.476031 4.855841 4.878030 1.774296 38 H 8.729655 4.034592 2.598109 3.460082 3.490689 39 H 10.546897 4.319929 4.529529 4.581903 3.540348 40 H 13.954420 4.494533 6.149402 4.651210 6.434437 41 H 13.020476 5.807072 6.601173 6.116758 5.550734 42 H 11.839125 4.907538 3.584440 2.546364 6.838157 43 H 6.633719 5.144526 4.666038 5.396511 5.930010 44 H 11.033643 6.968098 4.765888 5.189771 7.119260 45 H 4.581220 6.840295 5.920864 7.093340 6.713339 46 H 4.596591 5.578236 4.518568 6.038816 3.823253 47 H 2.676191 8.953785 7.720512 9.141056 8.206136 48 H 2.676153 8.052306 6.726727 8.371852 6.088237 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994814 4.822069 0.000000 39 H 3.174314 4.711904 2.413973 0.000000 40 H 4.929033 6.135525 6.056551 4.951112 0.000000 41 H 4.523033 6.289798 4.769806 2.498563 4.300578 42 H 6.410183 7.181041 4.505616 5.348163 4.682243 43 H 6.816214 5.593063 6.662755 8.345194 9.357193 44 H 7.267652 8.338411 3.663389 4.659119 7.148410 45 H 8.008007 6.736623 7.464735 9.317916 11.190502 46 H 5.532207 4.920499 4.403443 6.025997 9.500986 47 H 9.741804 8.530504 8.831846 10.759904 13.294363 48 H 7.851285 7.199903 6.471403 8.093537 11.928988 41 42 43 44 45 41 H 0.000000 42 H 6.227522 0.000000 43 H 10.484698 7.616158 0.000000 44 H 5.801614 4.167719 9.289867 0.000000 45 H 11.662301 9.219317 2.255148 10.080841 0.000000 46 H 8.488830 8.010720 4.795834 7.443746 4.298394 47 H 13.211259 11.115088 4.702437 11.253911 2.452105 48 H 10.531211 10.157267 6.345184 8.983334 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623743 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8705811817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 335. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1655 988. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001608 -0.000000963 2 9 -0.000000099 -0.000000401 -0.000000479 3 9 -0.000000355 0.000001991 -0.000000066 4 8 -0.000000027 0.000000874 0.000000298 5 7 0.000000526 -0.000000222 0.000001384 6 7 -0.000000038 -0.000000351 -0.000000595 7 7 0.000000390 0.000000430 0.000001770 8 7 0.000000625 0.000000053 0.000002258 9 7 0.000000228 -0.000000473 0.000000010 10 6 0.000000088 0.000000025 0.000000022 11 6 -0.000000287 0.000000075 -0.000000889 12 6 0.000000160 -0.000000206 0.000000686 13 6 -0.000000136 0.000000770 0.000000137 14 6 -0.000000537 0.000000668 -0.000001368 15 6 -0.000000182 -0.000000556 -0.000000781 16 6 -0.000000229 0.000000313 -0.000000091 17 6 -0.000000322 0.000001607 0.000000026 18 6 0.000000267 -0.000001016 -0.000000653 19 6 -0.000000181 0.000000807 -0.000000253 20 6 -0.000000400 0.000001957 0.000000216 21 6 0.000000549 -0.000000359 0.000001738 22 6 0.000000062 -0.000001737 -0.000001131 23 6 -0.000000276 0.000001558 -0.000000009 24 6 0.000000017 -0.000000951 -0.000000557 25 6 0.000000522 0.000000626 0.000002491 26 6 -0.000000030 -0.000001594 -0.000000727 27 6 -0.000000014 -0.000000274 -0.000000120 28 6 0.000000118 -0.000001572 -0.000000408 29 6 -0.000000130 -0.000000072 -0.000000157 30 6 0.000000106 -0.000000697 -0.000000316 31 6 -0.000000004 -0.000000699 -0.000000036 32 1 -0.000000242 -0.000000315 -0.000001065 33 1 0.000000295 -0.000000662 0.000000638 34 1 0.000000302 -0.000000836 0.000000357 35 1 -0.000000438 0.000001019 -0.000001136 36 1 -0.000000582 0.000001122 -0.000001267 37 1 -0.000000579 0.000000476 -0.000001862 38 1 0.000000104 0.000000853 0.000000898 39 1 -0.000000233 0.000001845 0.000000350 40 1 -0.000000198 0.000000477 -0.000000435 41 1 -0.000000401 0.000002610 0.000000336 42 1 0.000000570 -0.000000794 0.000001589 43 1 0.000000140 -0.000002319 -0.000001060 44 1 0.000000606 0.000000939 0.000002868 45 1 0.000000206 -0.000002185 -0.000000938 46 1 -0.000000091 0.000000303 -0.000000198 47 1 0.000000235 -0.000001995 -0.000000597 48 1 -0.000000045 0.000000493 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002868 RMS 0.000000899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000065 Search for a local minimum. Step number 77 out of a maximum of 288 All quantities 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 77 DE= 4.77D-11 DEPred=-2.26D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00106 0.00209 0.00294 0.00340 0.00504 Eigenvalues --- 0.00619 0.00937 0.01242 0.01498 0.01549 Eigenvalues --- 0.01768 0.01835 0.01958 0.02035 0.02053 Eigenvalues --- 0.02117 0.02125 0.02159 0.02168 0.02172 Eigenvalues --- 0.02185 0.02190 0.02201 0.02218 0.02230 Eigenvalues --- 0.02238 0.02263 0.02270 0.02284 0.02459 Eigenvalues --- 0.02500 0.02790 0.02922 0.04149 0.04597 Eigenvalues --- 0.04851 0.04938 0.05374 0.05472 0.05569 Eigenvalues --- 0.05618 0.05763 0.06366 0.06764 0.07234 Eigenvalues --- 0.07467 0.08519 0.08628 0.09587 0.12472 Eigenvalues --- 0.15251 0.15318 0.15785 0.15992 0.15995 Eigenvalues --- 0.16002 0.16004 0.16004 0.16005 0.16011 Eigenvalues --- 0.16014 0.16022 0.16072 0.16613 0.17673 Eigenvalues --- 0.18249 0.19905 0.20673 0.22053 0.22335 Eigenvalues --- 0.22961 0.23180 0.23405 0.23507 0.23578 Eigenvalues --- 0.23992 0.24252 0.24606 0.24837 0.24973 Eigenvalues --- 0.25050 0.25073 0.25255 0.25457 0.25807 Eigenvalues --- 0.26179 0.27452 0.28524 0.29608 0.30577 Eigenvalues --- 0.31801 0.32565 0.33747 0.34454 0.34471 Eigenvalues --- 0.34640 0.34716 0.34881 0.34975 0.35378 Eigenvalues --- 0.35417 0.35438 0.35465 0.35501 0.35562 Eigenvalues --- 0.35585 0.35730 0.35818 0.35859 0.35906 Eigenvalues --- 0.36059 0.41310 0.41662 0.42067 0.42241 Eigenvalues --- 0.43226 0.44192 0.45134 0.45195 0.46330 Eigenvalues --- 0.46548 0.47081 0.47203 0.47482 0.47785 Eigenvalues --- 0.47948 0.48138 0.48912 0.49305 0.51894 Eigenvalues --- 0.53524 0.54567 0.55167 0.56997 0.58434 Eigenvalues --- 0.61357 0.63662 1.25620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-7.19240356D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39457 0.60543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 -0.00000 0.00000 0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 0.00000 2.45469 R11 2.60314 0.00000 -0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 -0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95216 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 -0.00000 0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 -0.00000 0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 -0.00000 0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 0.00000 2.61725 R44 2.05015 -0.00000 -0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 -0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 -0.00000 0.00000 2.69969 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09793 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 -0.00000 0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 -0.00000 0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 -0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 -0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 -0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 -0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 -0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 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0.00000 1.98159 A37 2.10868 -0.00000 -0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 -0.00000 -0.00000 0.00000 -0.00000 2.13449 A43 2.05669 0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 -0.00000 0.00000 -0.00000 0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 0.00000 2.07766 A47 2.20547 0.00000 -0.00000 0.00000 -0.00000 2.20547 A48 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 -0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 -0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 0.00000 0.00000 -0.00000 0.00000 2.14416 A56 2.21190 0.00000 -0.00000 0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25450 -0.00000 -0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 -0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 -0.00000 0.00000 2.12926 A63 2.12519 0.00000 -0.00000 0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 -0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 -0.00000 0.00000 2.07189 A66 2.00203 -0.00000 -0.00000 0.00000 0.00000 2.00203 A67 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 0.00000 -0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 -0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 -0.00000 0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 -0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 -0.00000 0.00000 2.07413 A74 2.09833 -0.00000 -0.00000 0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 -0.00000 0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 -0.00000 0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 -0.00000 -0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 0.00000 -0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 0.00000 -0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 -0.00000 0.00000 3.14178 A85 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 -0.00000 -0.00000 -0.00000 0.00700 D2 3.12069 -0.00000 -0.00000 -0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 -0.00001 -0.00000 -0.00001 3.13417 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 0.00000 0.00001 -0.72353 D7 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-3.14078 0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D26 0.00736 -0.00000 -0.00000 -0.00000 -0.00000 0.00736 D27 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D28 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D29 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D30 -0.92512 -0.00000 0.00000 0.00000 0.00000 -0.92512 D31 1.24543 -0.00000 0.00000 0.00000 0.00000 1.24543 D32 -2.98994 0.00000 0.00000 0.00000 0.00000 -2.98994 D33 -2.99523 0.00000 0.00000 0.00000 0.00000 -2.99522 D34 -0.82468 0.00000 0.00000 0.00000 0.00000 -0.82468 D35 1.22314 0.00000 0.00000 0.00000 0.00000 1.22314 D36 1.17134 0.00000 0.00000 0.00000 0.00000 1.17134 D37 -2.94130 0.00000 0.00000 0.00000 0.00000 -2.94130 D38 -0.89348 0.00000 0.00000 0.00000 0.00000 -0.89348 D39 1.15900 -0.00000 -0.00000 -0.00000 -0.00000 1.15900 D40 -0.92547 0.00000 -0.00000 -0.00000 -0.00000 -0.92547 D41 -3.02598 -0.00000 -0.00000 -0.00000 -0.00000 -3.02598 D42 -3.07281 -0.00000 -0.00000 -0.00000 -0.00000 -3.07281 D43 1.12590 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0.00000 0.00000 0.00000 0.00000 0.00206 D80 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D81 -0.00086 0.00000 -0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D83 3.13217 -0.00000 -0.00000 -0.00000 -0.00000 3.13217 D84 -0.00792 -0.00000 -0.00000 -0.00000 -0.00000 -0.00792 D85 0.00080 -0.00000 0.00000 -0.00000 0.00000 0.00080 D86 -3.13715 0.00000 0.00001 0.00000 0.00001 -3.13714 D87 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13896 D88 0.00102 0.00000 0.00000 -0.00000 0.00000 0.00102 D89 -3.06424 0.00000 0.00005 -0.00000 0.00005 -3.06419 D90 0.07821 0.00000 0.00005 -0.00000 0.00005 0.07826 D91 0.08092 0.00000 0.00005 -0.00000 0.00005 0.08097 D92 -3.05982 0.00000 0.00005 -0.00000 0.00005 -3.05976 D93 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D94 0.00178 -0.00000 -0.00000 -0.00000 -0.00000 0.00178 D95 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D97 3.14087 -0.00000 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3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 -0.00000 0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.618142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595301 2.560097 2 9 0 -3.572669 -1.272262 1.666710 3 9 0 -6.950205 -1.307318 -1.571079 4 8 0 -0.926174 0.488294 -1.189486 5 7 0 -2.337247 2.045230 0.855972 6 7 0 1.552298 -0.731094 0.280554 7 7 0 -2.056187 2.825218 -0.211338 8 7 0 -3.813791 3.660735 0.926666 9 7 0 8.536338 1.812202 -1.368965 10 6 0 -1.598768 -0.113588 -0.111398 11 6 0 -0.842049 -1.436830 0.230531 12 6 0 -1.565814 0.843141 1.104100 13 6 0 -3.049142 -0.441382 -0.492668 14 6 0 -0.675952 -2.318593 -1.010144 15 6 0 0.497082 -1.198520 0.876667 16 6 0 -3.964459 -0.998947 0.401758 17 6 0 -3.519975 -0.193044 -1.784363 18 6 0 2.634597 -0.650794 1.128934 19 6 0 -5.275868 -1.299032 0.071118 20 6 0 -4.827795 -0.476985 -2.166574 21 6 0 -3.386779 2.555507 1.518549 22 6 0 2.388949 -1.078348 2.411133 23 6 0 -5.685239 -1.026159 -1.225830 24 6 0 3.909277 -0.131163 0.612459 25 6 0 -2.971905 3.777371 -0.126785 26 6 0 5.071604 -0.109661 1.399198 27 6 0 3.974879 0.359400 -0.700578 28 6 0 6.261744 0.388732 0.895844 29 6 0 5.160117 0.859862 -1.215757 30 6 0 6.313200 0.878170 -0.418291 31 6 0 7.538596 1.392809 -0.942213 32 1 0 -1.464040 -1.965964 0.958897 33 1 0 -0.528806 1.131598 1.293863 34 1 0 -1.974408 0.369032 1.996213 35 1 0 -0.042106 -1.822159 -1.746422 36 1 0 -1.646867 -2.529389 -1.465645 37 1 0 -0.212386 -3.269215 -0.733920 38 1 0 -1.187106 1.430089 -1.201672 39 1 0 -2.826931 0.228617 -2.503489 40 1 0 -5.949625 -1.729871 0.802055 41 1 0 -5.179901 -0.279689 -3.172800 42 1 0 -3.793326 2.101904 2.411750 43 1 0 3.058311 -1.114283 3.258707 44 1 0 -3.024274 4.579918 -0.849828 45 1 0 5.054325 -0.489627 2.415229 46 1 0 3.078621 0.343138 -1.310262 47 1 0 7.153825 0.399565 1.512867 48 1 0 5.198819 1.237934 -2.231884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439095 0.000000 3 F 8.755116 4.678916 0.000000 4 O 4.610425 4.273331 6.297522 0.000000 5 N 5.076677 3.631710 6.197542 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129017 4.813277 7 N 5.930677 4.755642 6.548142 2.773972 1.351491 8 N 7.158656 4.994023 6.384150 4.783390 2.189757 9 N 9.352238 12.859133 15.798901 9.556363 11.101329 10 C 3.861743 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673147 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916995 14 C 3.916890 4.080605 6.379935 2.823719 5.028443 15 C 1.749970 4.146382 7.839986 3.023241 4.307640 16 C 5.231485 1.352149 3.591915 3.738331 3.481543 17 C 6.260153 3.616268 3.612973 2.746980 3.657879 18 C 2.537916 6.261436 9.979455 4.399055 5.662357 19 C 6.538941 2.333992 2.345268 4.868624 4.520572 20 C 7.406453 4.111189 2.355565 4.136317 4.658345 21 C 5.961504 3.835143 6.096328 4.202548 1.341979 22 C 1.712090 6.011045 10.155306 5.138956 5.874708 23 C 7.499630 3.590308 1.341039 4.994355 4.997637 24 C 3.978994 7.641536 11.139099 5.197337 6.619294 25 C 7.073811 5.392248 6.615657 4.016513 2.090195 26 C 4.702538 8.726205 12.441093 6.559891 7.734967 27 C 4.976474 8.076625 11.085719 4.927064 6.716235 28 C 6.077493 10.003441 13.546878 7.484964 8.757182 29 C 6.293999 9.440134 12.307836 6.097679 7.868140 30 C 6.766619 10.329667 13.491597 7.290767 8.821339 31 C 8.191202 11.720465 14.751661 8.516550 10.059394 32 H 2.768309 2.329923 6.077219 3.305788 4.106429 33 H 3.272551 3.896493 7.442484 2.595914 2.072904 34 H 3.416600 2.314489 6.347778 3.355846 2.059476 35 H 4.387106 4.941329 6.929475 2.535733 5.195846 36 H 4.784285 3.885966 5.443342 3.114815 5.176260 37 H 3.821655 4.587194 7.067395 3.851741 5.940212 38 H 5.206638 4.606651 6.390865 0.977350 2.436210 39 H 6.469804 4.494366 4.497763 2.325277 3.850435 40 H 6.940891 2.570400 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451323 42 H 5.869986 3.462480 6.119772 4.877827 2.131624 43 H 2.446470 6.821240 11.114607 6.183106 6.698336 44 H 8.006795 6.393881 7.112853 4.610724 3.131517 45 H 4.433281 8.694701 12.675488 7.051005 7.968194 46 H 4.908832 7.464017 10.167073 4.009244 6.076291 47 H 6.775795 10.857088 14.537807 8.520386 9.655060 48 H 7.117699 9.921650 12.430356 6.258122 8.184062 6 7 8 9 10 6 N 0.000000 7 N 5.090233 0.000000 8 N 6.964233 2.254399 0.000000 9 N 7.613546 10.703639 12.696956 0.000000 10 C 3.234835 2.975870 4.497713 10.392811 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588741 2.428883 3.608840 10.445507 1.547208 13 C 4.674939 3.425753 4.407558 11.835113 1.535057 14 C 3.025087 5.385344 7.024930 10.102401 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317595 4.691574 12.934758 2.577534 17 C 5.502847 3.704995 4.720977 12.228992 2.548756 18 C 1.377523 5.990196 7.759633 6.865595 4.443917 19 C 6.854945 5.239806 5.241080 14.231327 3.867771 20 C 6.838026 4.733847 5.264700 13.582217 3.844791 21 C 6.060434 2.199029 1.324460 12.290279 3.602469 22 C 2.315154 6.471044 7.945850 7.773983 4.816204 23 C 7.398526 5.388164 5.486577 14.502759 4.332895 24 C 2.454675 6.708620 8.609471 5.395591 5.555433 25 C 6.400046 1.323738 1.353564 11.740722 4.126173 26 C 3.744737 7.874816 9.663820 4.833288 6.839282 27 C 2.832083 6.534016 8.614530 4.833662 5.624624 28 C 4.879701 8.737865 10.593553 3.511325 7.940688 29 C 4.217399 7.546292 9.641883 3.511309 6.917351 30 C 5.073885 8.595374 10.588084 2.592014 7.979788 31 C 6.468531 9.728609 11.726589 1.163399 9.297898 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971096 2.732558 4.162030 9.472630 2.161034 34 H 4.073256 3.303456 3.919512 11.130271 2.194551 35 H 2.800210 5.292553 7.171690 9.324203 2.831203 36 H 4.064201 5.514766 6.981143 11.070520 2.769908 37 H 3.253510 6.388647 7.984477 10.137271 3.502509 38 H 3.791048 1.918970 4.050318 9.732388 1.934193 39 H 5.277271 3.548286 4.951695 11.529041 2.710643 40 H 7.586064 6.077389 5.799651 15.069928 4.730404 41 H 7.579705 5.307381 5.847975 13.991606 4.714263 42 H 6.414325 3.228223 2.153102 12.899548 4.011330 43 H 3.359212 7.329323 8.687060 7.745221 5.835014 44 H 7.101381 2.103291 2.150387 11.898634 4.960478 45 H 4.108447 8.273235 9.903777 5.634089 7.126633 46 H 2.452414 5.808150 7.969670 5.652281 4.850138 47 H 5.845861 9.678895 11.457202 3.494545 8.916808 48 H 4.846291 7.696570 9.852591 3.494774 7.247777 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439587 22 C 3.914446 4.587004 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177824 6.532327 24 C 4.942240 5.582795 7.052456 5.333105 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172394 6.711947 8.344801 6.612012 4.731268 27 C 5.224577 5.847235 7.072578 5.375658 4.124305 28 C 7.364727 7.843502 9.450379 7.687264 5.979220 29 C 6.587302 7.114785 8.343143 6.648651 5.509907 30 C 7.548363 8.024822 9.455168 7.708296 6.310055 31 C 8.922858 9.347717 10.754838 9.014317 7.720507 32 H 1.094245 2.814696 2.635136 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538461 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788216 3.750409 39 H 3.766741 3.870756 2.131121 3.653091 4.950882 40 H 5.147800 5.092094 3.427727 5.607343 6.468998 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626444 43 H 4.948404 5.464099 7.199069 5.798118 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359035 6.879067 8.609551 6.922021 4.861910 46 H 4.573181 5.258320 6.231646 4.612125 3.718025 47 H 8.303658 8.740479 10.432157 8.663681 6.875381 48 H 7.050528 7.552808 8.594989 6.975275 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824631 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391798 8.159527 2.425654 0.000000 21 C 3.770289 4.299012 6.832945 4.530031 4.985245 22 C 6.664060 7.300776 1.373746 8.017094 8.567289 23 C 2.368727 2.386296 8.654796 1.387127 1.386289 24 C 7.924214 7.806559 1.470229 9.274905 9.174914 25 C 4.906907 4.337296 7.253850 5.578286 5.069972 26 C 9.134339 9.162817 2.510949 10.499932 10.528426 27 C 8.129781 7.592932 2.482733 9.429859 8.963022 28 C 10.331748 10.158937 3.780363 11.689535 11.537147 29 C 9.451424 8.762187 3.762700 10.734368 10.121740 30 C 10.479806 9.985238 4.273612 11.801959 11.358465 31 C 11.825694 11.203398 5.702207 13.133291 12.566735 32 H 2.738179 3.859480 4.307831 3.970262 4.827057 33 H 4.139902 4.491908 3.634727 5.471532 5.748345 34 H 2.893780 4.122798 4.799494 4.169900 5.117261 35 H 4.547219 3.840706 4.099330 5.565014 4.988872 36 H 3.346742 3.011415 5.347139 4.128568 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023045 2.901097 4.936317 5.077999 4.221680 39 H 3.352811 1.084089 6.617866 3.867765 2.148219 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699275 4.790498 7.109230 4.386668 5.355543 43 H 7.582530 8.339969 2.220425 8.924875 9.593253 44 H 5.794320 4.888787 7.956046 6.362379 5.527999 45 H 9.254833 9.552128 2.745107 10.623694 10.892629 46 H 7.371376 6.637298 2.671093 8.625684 7.994829 47 H 11.260846 11.187176 4.655543 12.627793 12.564468 48 H 9.793129 8.846770 4.630079 11.020848 10.172424 21 22 23 24 25 21 C 0.000000 22 C 6.881907 0.000000 23 C 5.063878 8.855661 0.000000 24 C 7.827620 2.538461 9.809947 0.000000 25 C 2.090980 7.665363 5.625298 7.948193 0.000000 26 C 8.869138 3.026384 11.110373 1.403718 9.062873 27 C 7.996338 3.776909 9.773103 1.403218 7.763348 28 C 9.908415 4.409872 12.216130 2.425840 9.888828 29 C 9.132419 4.958867 11.008130 2.426748 8.707898 30 C 10.032667 5.218559 12.175431 2.803578 9.731573 31 C 11.259265 6.623474 13.446250 4.232192 10.808408 32 H 4.945082 4.212170 4.845079 5.688501 6.036411 33 H 3.200939 3.826937 6.131359 4.664275 3.871316 34 H 2.646437 4.615837 5.108658 6.064876 4.137499 35 H 6.403970 4.873248 5.722725 4.902776 6.523931 36 H 6.147266 5.781240 4.315746 6.398495 6.582058 37 H 7.005553 4.632300 5.935098 5.352402 7.591964 38 H 3.674878 5.668579 5.125127 5.630426 3.138569 39 H 4.680239 7.284715 3.372950 7.430684 4.273568 40 H 5.044403 8.517361 2.162736 9.989483 6.329239 41 H 5.767354 9.439579 2.145524 9.846999 5.532918 42 H 1.081130 6.952303 5.157141 8.219131 3.150568 43 H 7.618051 1.080610 9.826928 2.948441 8.470734 44 H 3.136696 8.482501 6.216929 8.509212 1.081487 45 H 9.018265 2.729622 11.352683 2.165551 9.438721 46 H 7.395820 4.042902 8.870588 2.147512 7.057155 47 H 10.758832 5.069039 13.205102 3.408739 10.799465 48 H 9.461197 5.900690 11.162481 3.409931 8.811408 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522890 8.394713 33 H 5.737282 4.985706 6.842649 6.223816 7.057532 34 H 7.087443 6.531982 8.309356 7.839586 8.647167 35 H 6.243204 4.689260 7.183880 5.876902 7.031758 36 H 7.694170 6.366667 8.754324 7.608186 8.721873 37 H 6.515636 5.540862 7.612560 6.793029 7.738456 38 H 6.950310 5.295618 7.808289 6.372802 7.561276 39 H 8.816589 7.037913 9.704902 8.114781 9.397445 40 H 11.155677 10.252743 12.394145 11.584673 12.596349 41 H 11.226104 9.504226 12.161903 10.585111 11.875156 42 H 9.192565 8.547977 10.312001 9.739898 10.566386 43 H 2.918971 4.322937 4.254899 5.323126 5.299481 44 H 9.622551 8.174545 10.336515 8.997609 10.053735 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375634 3.252961 0.000000 34 H 10.008981 2.605515 1.778923 0.000000 35 H 8.273441 3.059628 4.266719 4.747886 0.000000 36 H 10.001517 2.495852 4.718874 4.526874 1.776025 37 H 9.047407 2.476030 4.855840 4.878031 1.774296 38 H 8.729639 4.034592 2.598106 3.460081 3.490687 39 H 10.546899 4.319928 4.529529 4.581903 3.540351 40 H 13.954415 4.494532 6.149403 4.651211 6.434441 41 H 13.020481 5.807070 6.601174 6.116758 5.550739 42 H 11.839102 4.907536 3.584446 2.546366 6.838151 43 H 6.633717 5.144526 4.666048 5.396515 5.930008 44 H 11.033604 6.968098 4.765887 5.189772 7.119255 45 H 4.581221 6.840289 5.920911 7.093374 6.713314 46 H 4.596591 5.578244 4.518481 6.038754 3.823307 47 H 2.676191 8.953782 7.720535 9.141072 8.206123 48 H 2.676153 8.052312 6.726655 8.371797 6.088279 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822067 0.000000 39 H 3.174315 4.711905 2.413977 0.000000 40 H 4.929039 6.135528 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410176 7.181036 4.505611 5.348148 4.682226 43 H 6.816211 5.593055 6.662761 8.345200 9.357190 44 H 7.267649 8.338407 3.663386 4.659115 7.148414 45 H 8.007982 6.736579 7.464767 9.317932 11.190507 46 H 5.532250 4.920568 4.403372 6.025981 9.500972 47 H 9.741791 8.530479 8.831866 10.759918 13.294366 48 H 7.851322 7.199961 6.471345 8.093526 11.928976 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484702 7.616175 0.000000 44 H 5.801612 4.167719 9.289878 0.000000 45 H 11.662312 9.219380 2.255155 10.080904 0.000000 46 H 8.488824 8.010636 4.795829 7.443630 4.298394 47 H 13.211270 11.115128 4.702439 11.253950 2.452105 48 H 10.531208 10.157187 6.345179 8.983217 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710092256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 335. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3508 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 335. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 1643 1448. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000036 -0.000001597 -0.000000945 2 9 -0.000000030 -0.000000407 -0.000000366 3 9 -0.000000424 0.000001966 -0.000000076 4 8 -0.000000098 0.000000868 0.000000338 5 7 0.000000266 0.000000139 0.000001242 6 7 0.000000072 -0.000000362 -0.000000652 7 7 0.000000285 0.000000286 0.000001999 8 7 0.000000393 0.000000170 0.000002640 9 7 0.000000083 -0.000000563 0.000000070 10 6 -0.000000137 0.000000355 0.000000054 11 6 -0.000000324 0.000000004 -0.000000880 12 6 0.000000156 -0.000000278 0.000000608 13 6 -0.000000172 0.000000722 -0.000000054 14 6 -0.000000492 0.000000660 -0.000001334 15 6 -0.000000053 -0.000000568 -0.000000796 16 6 -0.000000056 0.000000440 -0.000000343 17 6 -0.000000161 0.000001552 0.000000335 18 6 -0.000000091 -0.000001071 -0.000000717 19 6 -0.000000224 0.000000761 -0.000000205 20 6 -0.000000293 0.000001998 0.000000168 21 6 0.000000827 -0.000000705 0.000001784 22 6 0.000000089 -0.000001717 -0.000001000 23 6 -0.000000300 0.000001581 -0.000000036 24 6 0.000000052 -0.000000964 -0.000000513 25 6 0.000000884 0.000000467 0.000002112 26 6 0.000000022 -0.000001587 -0.000000693 27 6 -0.000000086 -0.000000267 -0.000000219 28 6 0.000000101 -0.000001532 -0.000000358 29 6 -0.000000127 -0.000000122 -0.000000220 30 6 0.000000027 -0.000000768 -0.000000211 31 6 0.000000325 -0.000000533 -0.000000176 32 1 -0.000000214 -0.000000335 -0.000001006 33 1 0.000000289 -0.000000682 0.000000640 34 1 0.000000280 -0.000000834 0.000000347 35 1 -0.000000483 0.000001009 -0.000001092 36 1 -0.000000557 0.000001097 -0.000001320 37 1 -0.000000596 0.000000443 -0.000001898 38 1 0.000000110 0.000000835 0.000000850 39 1 -0.000000278 0.000001859 0.000000375 40 1 -0.000000205 0.000000462 -0.000000413 41 1 -0.000000412 0.000002614 0.000000322 42 1 0.000000551 -0.000000733 0.000001511 43 1 0.000000120 -0.000002334 -0.000001063 44 1 0.000000561 0.000001032 0.000002844 45 1 0.000000169 -0.000002127 -0.000000903 46 1 -0.000000081 0.000000254 -0.000000203 47 1 0.000000234 -0.000001943 -0.000000594 48 1 -0.000000039 0.000000457 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002844 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000053 Search for a local minimum. Step number 78 out of a maximum of 288 All quantities 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 78 DE= -5.23D-11 DEPred=-3.62D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00101 0.00211 0.00301 0.00337 0.00504 Eigenvalues --- 0.00626 0.00940 0.01256 0.01497 0.01544 Eigenvalues --- 0.01770 0.01837 0.01959 0.02035 0.02052 Eigenvalues --- 0.02117 0.02125 0.02158 0.02168 0.02173 Eigenvalues --- 0.02185 0.02189 0.02201 0.02218 0.02231 Eigenvalues --- 0.02238 0.02263 0.02270 0.02283 0.02461 Eigenvalues --- 0.02500 0.02797 0.02923 0.04169 0.04575 Eigenvalues --- 0.04834 0.04942 0.05380 0.05468 0.05563 Eigenvalues --- 0.05613 0.05764 0.06383 0.06784 0.07249 Eigenvalues --- 0.07471 0.08537 0.08624 0.09602 0.12445 Eigenvalues --- 0.15225 0.15313 0.15787 0.15992 0.15998 Eigenvalues --- 0.16002 0.16004 0.16005 0.16007 0.16011 Eigenvalues --- 0.16015 0.16023 0.16065 0.16610 0.17683 Eigenvalues --- 0.18227 0.19884 0.20816 0.22050 0.22332 Eigenvalues --- 0.22959 0.23163 0.23464 0.23493 0.23540 Eigenvalues --- 0.23990 0.24246 0.24639 0.24830 0.24965 Eigenvalues --- 0.25043 0.25066 0.25241 0.25477 0.25808 Eigenvalues --- 0.26138 0.27430 0.28548 0.29595 0.30584 Eigenvalues --- 0.31810 0.32573 0.33743 0.34452 0.34473 Eigenvalues --- 0.34638 0.34695 0.34866 0.34969 0.35379 Eigenvalues --- 0.35416 0.35438 0.35467 0.35501 0.35562 Eigenvalues --- 0.35585 0.35732 0.35819 0.35858 0.35907 Eigenvalues --- 0.36051 0.41310 0.41660 0.42064 0.42243 Eigenvalues --- 0.43184 0.44160 0.45137 0.45194 0.46294 Eigenvalues --- 0.46548 0.47074 0.47193 0.47487 0.47791 Eigenvalues --- 0.47951 0.48138 0.48923 0.49385 0.51882 Eigenvalues --- 0.53547 0.54559 0.55179 0.56997 0.58424 Eigenvalues --- 0.61367 0.63693 1.25618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.66527825D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59572 0.40428 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 -0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 -0.00000 0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 -0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 -0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 -0.00000 0.00000 2.95215 R17 2.92380 0.00000 -0.00000 0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 -0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06172 0.00000 -0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 -0.00000 0.00000 2.61971 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 -0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61725 0.00000 -0.00000 0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 -0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 -0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 -0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 -0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 -0.00000 0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 0.00000 -0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 -0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 -0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 -0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 -0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 -0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 0.00000 1.92548 A15 1.94227 0.00000 -0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 -0.00000 0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 -0.00000 0.00000 -0.00000 1.85453 A18 1.92022 0.00000 -0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 -0.00000 0.00000 -0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 0.00000 0.00000 -0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 -0.00000 -0.00000 0.00000 0.00000 1.87690 A24 1.89632 -0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 -0.00000 -0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 -0.00000 0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 -0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 -0.00000 0.00000 2.02909 A30 1.92604 -0.00000 -0.00000 0.00000 -0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 -0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 -0.00000 0.00000 -0.00000 1.89639 A35 1.89053 0.00000 -0.00000 0.00000 0.00000 1.89053 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.221193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595295 2.560096 2 9 0 -3.572669 -1.272268 1.666706 3 9 0 -6.950203 -1.307319 -1.571085 4 8 0 -0.926175 0.488302 -1.189483 5 7 0 -2.337252 2.045228 0.855980 6 7 0 1.552299 -0.731093 0.280552 7 7 0 -2.056194 2.825220 -0.211328 8 7 0 -3.813798 3.660732 0.926680 9 7 0 8.536345 1.812187 -1.368970 10 6 0 -1.598769 -0.113585 -0.111397 11 6 0 -0.842048 -1.436827 0.230527 12 6 0 -1.565817 0.843140 1.104105 13 6 0 -3.049142 -0.441380 -0.492669 14 6 0 -0.675949 -2.318586 -1.010151 15 6 0 0.497083 -1.198517 0.876664 16 6 0 -3.964459 -0.998950 0.401754 17 6 0 -3.519975 -0.193039 -1.784363 18 6 0 2.634598 -0.650791 1.128933 19 6 0 -5.275867 -1.299036 0.071113 20 6 0 -4.827795 -0.476981 -2.166576 21 6 0 -3.386784 2.555502 1.518560 22 6 0 2.388948 -1.078342 2.411132 23 6 0 -5.685238 -1.026159 -1.225834 24 6 0 3.909278 -0.131163 0.612457 25 6 0 -2.971913 3.777371 -0.126771 26 6 0 5.071598 -0.109637 1.399206 27 6 0 3.974889 0.359372 -0.700589 28 6 0 6.261740 0.388753 0.895851 29 6 0 5.160128 0.859830 -1.215770 30 6 0 6.313205 0.878162 -0.418295 31 6 0 7.538602 1.392797 -0.942217 32 1 0 -1.464038 -1.965965 0.958891 33 1 0 -0.528810 1.131598 1.293869 34 1 0 -1.974410 0.369027 1.996216 35 1 0 -0.042104 -1.822148 -1.746426 36 1 0 -1.646864 -2.529382 -1.465652 37 1 0 -0.212382 -3.269208 -0.733929 38 1 0 -1.187110 1.430097 -1.201666 39 1 0 -2.826932 0.228627 -2.503487 40 1 0 -5.949624 -1.729878 0.802048 41 1 0 -5.179900 -0.279681 -3.172801 42 1 0 -3.793329 2.101896 2.411760 43 1 0 3.058309 -1.114279 3.258707 44 1 0 -3.024284 4.579920 -0.849811 45 1 0 5.054313 -0.489578 2.415246 46 1 0 3.078636 0.343091 -1.310281 47 1 0 7.153816 0.399604 1.512882 48 1 0 5.198836 1.237880 -2.231905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610422 4.273331 6.297522 0.000000 5 N 5.076671 3.631710 6.197542 2.932419 0.000000 6 N 2.562273 5.336628 8.720845 3.129019 4.813282 7 N 5.930672 4.755641 6.548141 2.773971 1.351490 8 N 7.158649 4.994024 6.384152 4.783391 2.189757 9 N 9.352238 12.859138 15.798903 9.556368 11.101344 10 C 3.861740 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673142 2.969668 6.385352 2.407405 1.449722 13 C 5.018739 2.372205 4.138974 2.420093 2.916995 14 C 3.916893 4.080604 6.379935 2.823719 5.028443 15 C 1.749970 4.146382 7.839986 3.023241 4.307640 16 C 5.231483 1.352149 3.591915 3.738331 3.481543 17 C 6.260151 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261437 9.979455 4.399056 5.662360 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406452 4.111189 2.355565 4.136317 4.658345 21 C 5.961496 3.835143 6.096330 4.202548 1.341979 22 C 1.712090 6.011045 10.155305 5.138954 5.874705 23 C 7.499629 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641538 11.139099 5.197339 6.619300 25 C 7.073804 5.392247 6.615657 4.016513 2.090195 26 C 4.702538 8.726203 12.441092 6.559887 7.734960 27 C 4.976474 8.076631 11.085723 4.927075 6.716260 28 C 6.077493 10.003440 13.546877 7.484962 8.757179 29 C 6.294000 9.440141 12.307839 6.097689 7.868166 30 C 6.766619 10.329670 13.491599 7.290771 8.821350 31 C 8.191203 11.720469 14.751663 8.516555 10.059407 32 H 2.768309 2.329923 6.077219 3.305788 4.106429 33 H 3.272545 3.896493 7.442484 2.595913 2.072904 34 H 3.416594 2.314489 6.347778 3.355846 2.059476 35 H 4.387109 4.941329 6.929474 2.535733 5.195846 36 H 4.784287 3.885966 5.443341 3.114815 5.176260 37 H 3.821660 4.587194 7.067394 3.851741 5.940212 38 H 5.206634 4.606651 6.390865 0.977350 2.436211 39 H 6.469802 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225281 41 H 8.361932 5.195118 2.599135 4.755789 5.451324 42 H 5.869979 3.462482 6.119775 4.877828 2.131624 43 H 2.446470 6.821239 11.114606 6.183104 6.698333 44 H 8.006789 6.393880 7.112852 4.610725 3.131517 45 H 4.433281 8.694696 12.675486 7.050997 7.968174 46 H 4.908833 7.464027 10.167078 4.009263 6.076331 47 H 6.775795 10.857086 14.537806 8.520382 9.655049 48 H 7.117699 9.921659 12.430361 6.258137 8.184099 6 7 8 9 10 6 N 0.000000 7 N 5.090238 0.000000 8 N 6.964238 2.254399 0.000000 9 N 7.613546 10.703656 12.696975 0.000000 10 C 3.234838 2.975869 4.497713 10.392816 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588746 2.428883 3.608839 10.445517 1.547208 13 C 4.674941 3.425752 4.407559 11.835117 1.535057 14 C 3.025085 5.385344 7.024930 10.102395 2.553699 15 C 1.298968 4.888088 6.496037 8.873385 2.558503 16 C 5.524587 4.317594 4.691575 12.934761 2.577534 17 C 5.502848 3.704994 4.720978 12.228995 2.548756 18 C 1.377523 5.990198 7.759636 6.865595 4.443918 19 C 6.854946 5.239805 5.241082 14.231330 3.867771 20 C 6.838027 4.733846 5.264702 13.582220 3.844791 21 C 6.060438 2.199029 1.324460 12.290295 3.602469 22 C 2.315154 6.471042 7.945847 7.773984 4.816202 23 C 7.398527 5.388163 5.486579 14.502762 4.332895 24 C 2.454674 6.708627 8.609478 5.395591 5.555436 25 C 6.400051 1.323738 1.353564 11.740741 4.126173 26 C 3.744737 7.874809 9.663810 4.833288 6.839279 27 C 2.832082 6.534045 8.614559 4.833662 5.624633 28 C 4.879701 8.737863 10.593549 3.511325 7.940687 29 C 4.217398 7.546321 9.641914 3.511309 6.917360 30 C 5.073885 8.595388 10.588099 2.592014 7.979792 31 C 6.468531 9.728625 11.726606 1.163399 9.297903 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971101 2.732558 4.162030 9.472642 2.161034 34 H 4.073260 3.303456 3.919512 11.130281 2.194551 35 H 2.800208 5.292552 7.171690 9.324197 2.831203 36 H 4.064200 5.514765 6.981143 11.070515 2.769908 37 H 3.253506 6.388646 7.984477 10.137262 3.502509 38 H 3.791051 1.918970 4.050319 9.732397 1.934193 39 H 5.277272 3.548285 4.951697 11.529044 2.710643 40 H 7.586065 6.077388 5.799652 15.069931 4.730404 41 H 7.579705 5.307380 5.847977 13.991608 4.714263 42 H 6.414329 3.228223 2.153102 12.899563 4.011330 43 H 3.359212 7.329320 8.687055 7.745222 5.835013 44 H 7.101387 2.103291 2.150387 11.898656 4.960478 45 H 4.108448 8.273215 9.903751 5.634089 7.126626 46 H 2.452411 5.808195 7.969716 5.652281 4.850154 47 H 5.845862 9.678884 11.457188 3.494545 8.916804 48 H 4.846289 7.696612 9.852637 3.494774 7.247789 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505841 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458243 5.914250 4.279829 2.220949 19 C 4.438823 4.406865 2.451882 4.834031 5.829748 20 C 4.749061 4.804224 2.442711 4.686859 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439587 22 C 3.914446 4.587002 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177824 6.532327 24 C 4.942240 5.582800 7.052458 5.333103 3.584987 25 C 5.643744 3.478775 4.235293 6.573621 6.148193 26 C 6.172395 6.711941 8.344799 6.612016 4.731269 27 C 5.224576 5.847254 7.072584 5.375647 4.124304 28 C 7.364727 7.843500 9.450378 7.687266 5.979220 29 C 6.587301 7.114804 8.343150 6.648639 5.509906 30 C 7.548363 8.024831 9.455171 7.708292 6.310055 31 C 8.922858 9.347727 10.754842 9.014312 7.720507 32 H 1.094245 2.814696 2.635136 2.150012 2.107542 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767853 1.089768 2.829550 4.236449 3.133507 35 H 2.167194 4.189390 3.538461 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950882 40 H 5.147800 5.092094 3.427727 5.607342 6.468998 41 H 5.633701 5.710888 3.427738 5.396273 7.033531 42 H 5.098078 2.873367 3.931637 6.400639 5.626444 43 H 4.948403 5.464096 7.199068 5.798119 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359037 6.879052 8.609546 6.922031 4.861911 46 H 4.573178 5.258350 6.231657 4.612104 3.718024 47 H 8.303659 8.740471 10.432155 8.663687 6.875381 48 H 7.050526 7.552835 8.594999 6.975259 6.140498 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648124 6.824631 0.000000 19 C 1.385340 2.783735 8.007163 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299013 6.832947 4.530033 4.985247 22 C 6.664059 7.300775 1.373746 8.017093 8.567288 23 C 2.368727 2.386296 8.654796 1.387127 1.386289 24 C 7.924215 7.806560 1.470228 9.274906 9.174915 25 C 4.906907 4.337296 7.253852 5.578286 5.069972 26 C 9.134337 9.162816 2.510949 10.499930 10.528424 27 C 8.129787 7.592938 2.482733 9.429863 8.963026 28 C 10.331747 10.158936 3.780363 11.689534 11.537146 29 C 9.451430 8.762193 3.762700 10.734373 10.121744 30 C 10.479809 9.985240 4.273612 11.801961 11.358467 31 C 11.825697 11.203401 5.702208 13.133294 12.566737 32 H 2.738179 3.859480 4.307831 3.970262 4.827057 33 H 4.139902 4.491908 3.634730 5.471532 5.748345 34 H 2.893780 4.122798 4.799496 4.169901 5.117262 35 H 4.547219 3.840705 4.099330 5.565013 4.988871 36 H 3.346741 3.011415 5.347138 4.128567 3.849930 37 H 4.530113 4.637499 4.293210 5.492590 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699277 4.790500 7.109232 4.386671 5.355546 43 H 7.582529 8.339968 2.220425 8.924874 9.593252 44 H 5.794320 4.888786 7.956049 6.362378 5.527999 45 H 9.254829 9.552123 2.745107 10.623690 10.892626 46 H 7.371385 6.637307 2.671093 8.625691 7.994836 47 H 11.260843 11.187174 4.655543 12.627791 12.564466 48 H 9.793138 8.846778 4.630079 11.020855 10.172431 21 22 23 24 25 21 C 0.000000 22 C 6.881903 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827625 2.538461 9.809948 0.000000 25 C 2.090980 7.665359 5.625298 7.948200 0.000000 26 C 8.869129 3.026384 11.110372 1.403718 9.062864 27 C 7.996364 3.776909 9.773107 1.403218 7.763378 28 C 9.908410 4.409871 12.216129 2.425840 9.888824 29 C 9.132446 4.958868 11.008134 2.426748 8.707930 30 C 10.032679 5.218559 12.175433 2.803578 9.731588 31 C 11.259279 6.623475 13.446253 4.232193 10.808426 32 H 4.945082 4.212170 4.845079 5.688501 6.036411 33 H 3.200938 3.826934 6.131359 4.664281 3.871316 34 H 2.646437 4.615834 5.108659 6.064880 4.137499 35 H 6.403970 4.873249 5.722724 4.902774 6.523931 36 H 6.147266 5.781241 4.315745 6.398493 6.582058 37 H 7.005553 4.632302 5.935098 5.352398 7.591964 38 H 3.674879 5.668577 5.125127 5.630430 3.138569 39 H 4.680240 7.284714 3.372950 7.430686 4.273568 40 H 5.044405 8.517360 2.162736 9.989484 6.329239 41 H 5.767356 9.439578 2.145524 9.847000 5.532918 42 H 1.081130 6.952299 5.157144 8.219136 3.150568 43 H 7.618046 1.080610 9.826927 2.948441 8.470731 44 H 3.136696 8.482498 6.216928 8.509220 1.081487 45 H 9.018241 2.729621 11.352679 2.165551 9.438697 46 H 7.395861 4.042902 8.870595 2.147512 7.057203 47 H 10.758819 5.069038 13.205100 3.408739 10.799452 48 H 9.461236 5.900690 11.162487 3.409931 8.811455 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808405 6.143533 8.076901 7.522888 8.394713 33 H 5.737275 4.985729 6.842646 6.223838 7.057542 34 H 7.087438 6.531999 8.309354 7.839603 8.647175 35 H 6.243208 4.689247 7.183883 5.876889 7.031754 36 H 7.694174 6.366657 8.754326 7.608176 8.721869 37 H 6.515643 5.540843 7.612563 6.793011 7.738449 38 H 6.950305 5.295636 7.808287 6.372820 7.561284 39 H 8.816587 7.037919 9.704901 8.114787 9.397447 40 H 11.155676 10.252748 12.394144 11.584678 12.596351 41 H 11.226103 9.504230 12.161903 10.585115 11.875158 42 H 9.192556 8.548001 10.311996 9.739923 10.566397 43 H 2.918970 4.322938 4.254899 5.323128 5.299482 44 H 9.622543 8.174577 10.336511 8.997644 10.053751 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375645 3.252961 0.000000 34 H 10.008990 2.605515 1.778923 0.000000 35 H 8.273435 3.059628 4.266719 4.747886 0.000000 36 H 10.001512 2.495852 4.718874 4.526874 1.776025 37 H 9.047399 2.476031 4.855840 4.878031 1.774296 38 H 8.729648 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319928 4.529529 4.581903 3.540350 40 H 13.954418 4.494532 6.149403 4.651211 6.434440 41 H 13.020484 5.807070 6.601174 6.116758 5.550738 42 H 11.839115 4.907536 3.584445 2.546366 6.838151 43 H 6.633718 5.144526 4.666045 5.396512 5.930009 44 H 11.033624 6.968098 4.765888 5.189772 7.119255 45 H 4.581221 6.840291 5.920892 7.093359 6.713325 46 H 4.596591 5.578240 4.518518 6.038780 3.823284 47 H 2.676192 8.953783 7.720526 9.141065 8.206129 48 H 2.676153 8.052310 6.726686 8.371820 6.088261 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822067 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929038 6.135528 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410177 7.181037 4.505612 5.348150 4.682229 43 H 6.816211 5.593057 6.662759 8.345199 9.357189 44 H 7.267649 8.338407 3.663386 4.659115 7.148413 45 H 8.007992 6.736596 7.464754 9.317928 11.190504 46 H 5.532231 4.920537 4.403403 6.025991 9.500979 47 H 9.741796 8.530488 8.831859 10.759916 13.294364 48 H 7.851306 7.199934 6.471371 8.093535 11.928982 41 42 43 44 45 41 H 0.000000 42 H 6.227504 0.000000 43 H 10.484701 7.616170 0.000000 44 H 5.801611 4.167719 9.289874 0.000000 45 H 11.662309 9.219356 2.255152 10.080880 0.000000 46 H 8.488831 8.010673 4.795830 7.443680 4.298394 47 H 13.211269 11.115114 4.702438 11.253936 2.452105 48 H 10.531213 10.157223 6.345181 8.983269 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8708214141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3370 687. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2025 888. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 -0.000001568 -0.000001110 2 9 -0.000000033 -0.000000383 -0.000000440 3 9 -0.000000347 0.000001986 -0.000000057 4 8 -0.000000054 0.000000802 0.000000280 5 7 0.000000477 -0.000000208 0.000001346 6 7 -0.000000149 -0.000000415 -0.000000642 7 7 0.000000424 0.000000487 0.000001708 8 7 0.000000723 0.000000078 0.000002341 9 7 0.000000145 -0.000000530 0.000000045 10 6 0.000000035 0.000000291 0.000000057 11 6 -0.000000162 0.000000003 -0.000000757 12 6 0.000000237 -0.000000404 0.000000578 13 6 -0.000000093 0.000000765 0.000000073 14 6 -0.000000476 0.000000684 -0.000001315 15 6 -0.000000204 -0.000000597 -0.000000785 16 6 -0.000000210 0.000000337 -0.000000101 17 6 -0.000000298 0.000001576 0.000000087 18 6 0.000000114 -0.000001031 -0.000000690 19 6 -0.000000203 0.000000796 -0.000000288 20 6 -0.000000366 0.000001968 0.000000193 21 6 0.000000442 -0.000000216 0.000001722 22 6 0.000000063 -0.000001752 -0.000000946 23 6 -0.000000311 0.000001576 -0.000000027 24 6 0.000000021 -0.000000948 -0.000000586 25 6 0.000000443 0.000000521 0.000002540 26 6 0.000000072 -0.000001591 -0.000000696 27 6 -0.000000014 -0.000000224 -0.000000235 28 6 0.000000151 -0.000001493 -0.000000496 29 6 -0.000000043 -0.000000103 -0.000000128 30 6 0.000000089 -0.000000727 -0.000000256 31 6 0.000000044 -0.000000657 -0.000000052 32 1 -0.000000218 -0.000000315 -0.000001032 33 1 0.000000306 -0.000000658 0.000000635 34 1 0.000000243 -0.000000837 0.000000362 35 1 -0.000000491 0.000000998 -0.000001097 36 1 -0.000000581 0.000001088 -0.000001337 37 1 -0.000000607 0.000000456 -0.000001907 38 1 0.000000053 0.000000894 0.000000889 39 1 -0.000000223 0.000001878 0.000000359 40 1 -0.000000190 0.000000473 -0.000000418 41 1 -0.000000388 0.000002614 0.000000337 42 1 0.000000560 -0.000000808 0.000001570 43 1 0.000000168 -0.000002330 -0.000001013 44 1 0.000000614 0.000000916 0.000002894 45 1 0.000000182 -0.000002180 -0.000000887 46 1 -0.000000102 0.000000292 -0.000000201 47 1 0.000000217 -0.000001988 -0.000000612 48 1 -0.000000061 0.000000485 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002894 RMS 0.000000897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000029 Search for a local minimum. Step number 79 out of a maximum of 288 All quantities 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 79 DE= -5.46D-12 DEPred=-1.22D-11 R= 4.47D-01 Trust test= 4.47D-01 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00101 0.00213 0.00288 0.00340 0.00503 Eigenvalues --- 0.00620 0.00934 0.01241 0.01497 0.01546 Eigenvalues --- 0.01768 0.01834 0.01959 0.02035 0.02053 Eigenvalues --- 0.02117 0.02125 0.02159 0.02168 0.02172 Eigenvalues --- 0.02185 0.02190 0.02201 0.02218 0.02230 Eigenvalues --- 0.02238 0.02263 0.02270 0.02284 0.02459 Eigenvalues --- 0.02500 0.02789 0.02924 0.04148 0.04595 Eigenvalues --- 0.04849 0.04940 0.05382 0.05476 0.05569 Eigenvalues --- 0.05618 0.05761 0.06377 0.06759 0.07238 Eigenvalues --- 0.07478 0.08520 0.08629 0.09593 0.12471 Eigenvalues --- 0.15264 0.15329 0.15786 0.15992 0.15996 Eigenvalues --- 0.16002 0.16004 0.16004 0.16005 0.16011 Eigenvalues --- 0.16015 0.16022 0.16071 0.16617 0.17677 Eigenvalues --- 0.18216 0.19914 0.20669 0.22053 0.22340 Eigenvalues --- 0.22961 0.23166 0.23422 0.23506 0.23580 Eigenvalues --- 0.23992 0.24253 0.24617 0.24831 0.24971 Eigenvalues --- 0.25048 0.25069 0.25255 0.25456 0.25807 Eigenvalues --- 0.26199 0.27459 0.28524 0.29634 0.30573 Eigenvalues --- 0.31777 0.32588 0.33747 0.34454 0.34471 Eigenvalues --- 0.34638 0.34713 0.34884 0.34981 0.35375 Eigenvalues --- 0.35416 0.35438 0.35463 0.35501 0.35559 Eigenvalues --- 0.35585 0.35723 0.35818 0.35869 0.35907 Eigenvalues --- 0.36062 0.41307 0.41664 0.42064 0.42242 Eigenvalues --- 0.43216 0.44205 0.45137 0.45195 0.46327 Eigenvalues --- 0.46548 0.47079 0.47216 0.47480 0.47778 Eigenvalues --- 0.47950 0.48138 0.48912 0.49378 0.51887 Eigenvalues --- 0.53538 0.54571 0.55175 0.56998 0.58430 Eigenvalues --- 0.61365 0.63668 1.25619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.64327533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56357 0.43643 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 0.00000 -0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45469 0.00000 -0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 -0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.077909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595297 2.560096 2 9 0 -3.572669 -1.272266 1.666708 3 9 0 -6.950204 -1.307320 -1.571082 4 8 0 -0.926175 0.488299 -1.189485 5 7 0 -2.337250 2.045229 0.855977 6 7 0 1.552299 -0.731093 0.280553 7 7 0 -2.056191 2.825219 -0.211332 8 7 0 -3.813795 3.660733 0.926675 9 7 0 8.536343 1.812192 -1.368968 10 6 0 -1.598769 -0.113586 -0.111398 11 6 0 -0.842048 -1.436828 0.230528 12 6 0 -1.565816 0.843140 1.104102 13 6 0 -3.049142 -0.441381 -0.492668 14 6 0 -0.675950 -2.318588 -1.010148 15 6 0 0.497082 -1.198518 0.876665 16 6 0 -3.964459 -0.998949 0.401756 17 6 0 -3.519975 -0.193041 -1.784363 18 6 0 2.634597 -0.650792 1.128934 19 6 0 -5.275867 -1.299035 0.071116 20 6 0 -4.827795 -0.476983 -2.166575 21 6 0 -3.386782 2.555504 1.518556 22 6 0 2.388948 -1.078344 2.411133 23 6 0 -5.685238 -1.026159 -1.225832 24 6 0 3.909278 -0.131163 0.612458 25 6 0 -2.971910 3.777371 -0.126777 26 6 0 5.071600 -0.109647 1.399202 27 6 0 3.974885 0.359384 -0.700585 28 6 0 6.261742 0.388744 0.895848 29 6 0 5.160124 0.859844 -1.215764 30 6 0 6.313203 0.878165 -0.418293 31 6 0 7.538600 1.392801 -0.942215 32 1 0 -1.464039 -1.965964 0.958893 33 1 0 -0.528808 1.131598 1.293866 34 1 0 -1.974409 0.369029 1.996215 35 1 0 -0.042105 -1.822152 -1.746425 36 1 0 -1.646865 -2.529385 -1.465650 37 1 0 -0.212384 -3.269211 -0.733926 38 1 0 -1.187109 1.430094 -1.201669 39 1 0 -2.826932 0.228623 -2.503488 40 1 0 -5.949624 -1.729876 0.802051 41 1 0 -5.179901 -0.279685 -3.172800 42 1 0 -3.793327 2.101900 2.411756 43 1 0 3.058309 -1.114279 3.258707 44 1 0 -3.024280 4.579919 -0.849818 45 1 0 5.054318 -0.489599 2.415239 46 1 0 3.078630 0.343111 -1.310273 47 1 0 7.153820 0.399587 1.512876 48 1 0 5.198830 1.237903 -2.231896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610423 4.273331 6.297522 0.000000 5 N 5.076673 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336627 8.720845 3.129019 4.813281 7 N 5.930674 4.755641 6.548141 2.773971 1.351490 8 N 7.158651 4.994024 6.384152 4.783391 2.189757 9 N 9.352238 12.859136 15.798903 9.556367 11.101338 10 C 3.861741 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673143 2.969668 6.385352 2.407405 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916996 14 C 3.916892 4.080604 6.379935 2.823719 5.028443 15 C 1.749970 4.146382 7.839985 3.023241 4.307640 16 C 5.231484 1.352149 3.591915 3.738331 3.481543 17 C 6.260151 3.616268 3.612973 2.746981 3.657880 18 C 2.537917 6.261436 9.979455 4.399056 5.662359 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406452 4.111189 2.355565 4.136317 4.658346 21 C 5.961498 3.835143 6.096331 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138955 5.874706 23 C 7.499629 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641537 11.139099 5.197339 6.619297 25 C 7.073806 5.392247 6.615657 4.016513 2.090194 26 C 4.702538 8.726204 12.441092 6.559889 7.734963 27 C 4.976474 8.076628 11.085722 4.927071 6.716250 28 C 6.077493 10.003440 13.546877 7.484963 8.757180 29 C 6.294000 9.440138 12.307838 6.097686 7.868156 30 C 6.766619 10.329668 13.491598 7.290770 8.821346 31 C 8.191203 11.720468 14.751663 8.516553 10.059402 32 H 2.768309 2.329923 6.077219 3.305788 4.106429 33 H 3.272547 3.896493 7.442484 2.595914 2.072904 34 H 3.416596 2.314489 6.347778 3.355846 2.059476 35 H 4.387108 4.941329 6.929475 2.535733 5.195847 36 H 4.784286 3.885966 5.443341 3.114815 5.176260 37 H 3.821658 4.587194 7.067394 3.851741 5.940212 38 H 5.206636 4.606651 6.390865 0.977350 2.436211 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570400 2.609880 5.841366 5.225281 41 H 8.361932 5.195118 2.599135 4.755789 5.451324 42 H 5.869981 3.462482 6.119775 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183105 6.698334 44 H 8.006791 6.393880 7.112853 4.610725 3.131517 45 H 4.433281 8.694698 12.675486 7.051001 7.968183 46 H 4.908832 7.464022 10.167076 4.009255 6.076315 47 H 6.775795 10.857086 14.537806 8.520384 9.655054 48 H 7.117699 9.921655 12.430360 6.258131 8.184084 6 7 8 9 10 6 N 0.000000 7 N 5.090237 0.000000 8 N 6.964236 2.254399 0.000000 9 N 7.613546 10.703650 12.696968 0.000000 10 C 3.234837 2.975869 4.497714 10.392815 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588744 2.428883 3.608839 10.445513 1.547208 13 C 4.674940 3.425752 4.407559 11.835116 1.535057 14 C 3.025086 5.385344 7.024930 10.102398 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524586 4.317594 4.691575 12.934760 2.577534 17 C 5.502848 3.704994 4.720978 12.228995 2.548756 18 C 1.377523 5.990197 7.759635 6.865595 4.443918 19 C 6.854945 5.239805 5.241082 14.231329 3.867771 20 C 6.838027 4.733846 5.264702 13.582220 3.844791 21 C 6.060437 2.199029 1.324460 12.290289 3.602469 22 C 2.315154 6.471042 7.945847 7.773983 4.816203 23 C 7.398527 5.388163 5.486579 14.502762 4.332895 24 C 2.454675 6.708625 8.609475 5.395591 5.555435 25 C 6.400049 1.323738 1.353564 11.740734 4.126173 26 C 3.744737 7.874813 9.663814 4.833288 6.839281 27 C 2.832083 6.534034 8.614547 4.833662 5.624630 28 C 4.879701 8.737865 10.593551 3.511325 7.940688 29 C 4.217398 7.546310 9.641901 3.511309 6.917357 30 C 5.073885 8.595383 10.588093 2.592014 7.979791 31 C 6.468531 9.728619 11.726600 1.163399 9.297902 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971099 2.732558 4.162030 9.472637 2.161034 34 H 4.073258 3.303456 3.919512 11.130277 2.194551 35 H 2.800209 5.292552 7.171690 9.324200 2.831203 36 H 4.064200 5.514766 6.981144 11.070517 2.769908 37 H 3.253508 6.388646 7.984478 10.137265 3.502509 38 H 3.791051 1.918970 4.050319 9.732394 1.934193 39 H 5.277272 3.548286 4.951697 11.529044 2.710643 40 H 7.586064 6.077388 5.799652 15.069930 4.730404 41 H 7.579705 5.307380 5.847978 13.991609 4.714263 42 H 6.414327 3.228223 2.153102 12.899557 4.011330 43 H 3.359212 7.329321 8.687056 7.745222 5.835013 44 H 7.101385 2.103291 2.150387 11.898649 4.960478 45 H 4.108448 8.273224 9.903762 5.634089 7.126629 46 H 2.452412 5.808177 7.969697 5.652281 4.850148 47 H 5.845862 9.678889 11.457194 3.494545 8.916806 48 H 4.846290 7.696595 9.852618 3.494774 7.247784 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505841 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834031 5.829748 20 C 4.749061 4.804224 2.442711 4.686859 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439587 22 C 3.914446 4.587002 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177824 6.532326 24 C 4.942240 5.582798 7.052457 5.333104 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172394 6.711943 8.344800 6.612014 4.731268 27 C 5.224576 5.847246 7.072582 5.375652 4.124304 28 C 7.364727 7.843501 9.450379 7.687265 5.979220 29 C 6.587301 7.114796 8.343147 6.648644 5.509907 30 C 7.548363 8.024827 9.455170 7.708294 6.310055 31 C 8.922858 9.347723 10.754841 9.014314 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538461 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607342 6.468997 41 H 5.633701 5.710888 3.427738 5.396273 7.033531 42 H 5.098078 2.873367 3.931637 6.400639 5.626444 43 H 4.948403 5.464096 7.199068 5.798119 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359036 6.879058 8.609548 6.922026 4.861910 46 H 4.573179 5.258338 6.231653 4.612113 3.718025 47 H 8.303659 8.740474 10.432156 8.663685 6.875381 48 H 7.050527 7.552824 8.594995 6.975266 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299013 6.832946 4.530033 4.985247 22 C 6.664059 7.300775 1.373746 8.017093 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924215 7.806560 1.470228 9.274905 9.174915 25 C 4.906907 4.337297 7.253851 5.578287 5.069972 26 C 9.134338 9.162817 2.510949 10.499931 10.528425 27 C 8.129785 7.592936 2.482733 9.429862 8.963025 28 C 10.331747 10.158937 3.780363 11.689534 11.537147 29 C 9.451428 8.762191 3.762700 10.734371 10.121743 30 C 10.479808 9.985240 4.273612 11.801961 11.358467 31 C 11.825696 11.203401 5.702208 13.133293 12.566737 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139902 4.491908 3.634729 5.471532 5.748345 34 H 2.893780 4.122798 4.799495 4.169901 5.117262 35 H 4.547219 3.840706 4.099330 5.565013 4.988871 36 H 3.346741 3.011415 5.347139 4.128567 3.849931 37 H 4.530113 4.637499 4.293211 5.492590 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699277 4.790500 7.109230 4.386671 5.355546 43 H 7.582529 8.339968 2.220425 8.924874 9.593252 44 H 5.794320 4.888787 7.956048 6.362379 5.528000 45 H 9.254830 9.552125 2.745107 10.623692 10.892628 46 H 7.371381 6.637304 2.671093 8.625688 7.994834 47 H 11.260844 11.187176 4.655543 12.627792 12.564468 48 H 9.793134 8.846776 4.630079 11.020852 10.172429 21 22 23 24 25 21 C 0.000000 22 C 6.881904 0.000000 23 C 5.063880 8.855660 0.000000 24 C 7.827623 2.538461 9.809947 0.000000 25 C 2.090980 7.665360 5.625298 7.948198 0.000000 26 C 8.869132 3.026384 11.110372 1.403718 9.062868 27 C 7.996353 3.776909 9.773106 1.403218 7.763366 28 C 9.908412 4.409871 12.216129 2.425840 9.888826 29 C 9.132435 4.958867 11.008133 2.426748 8.707918 30 C 10.032674 5.218559 12.175433 2.803578 9.731582 31 C 11.259273 6.623474 13.446253 4.232193 10.808419 32 H 4.945082 4.212170 4.845078 5.688501 6.036411 33 H 3.200938 3.826935 6.131359 4.664278 3.871316 34 H 2.646437 4.615835 5.108658 6.064878 4.137499 35 H 6.403970 4.873249 5.722724 4.902775 6.523931 36 H 6.147267 5.781241 4.315745 6.398494 6.582058 37 H 7.005553 4.632301 5.935098 5.352400 7.591965 38 H 3.674879 5.668578 5.125127 5.630430 3.138569 39 H 4.680240 7.284715 3.372950 7.430686 4.273569 40 H 5.044405 8.517360 2.162736 9.989483 6.329239 41 H 5.767356 9.439579 2.145524 9.847000 5.532919 42 H 1.081130 6.952300 5.157144 8.219134 3.150568 43 H 7.618047 1.080610 9.826927 2.948441 8.470731 44 H 3.136696 8.482499 6.216929 8.509217 1.081487 45 H 9.018251 2.729621 11.352681 2.165551 9.438708 46 H 7.395844 4.042902 8.870592 2.147512 7.057183 47 H 10.758824 5.069038 13.205101 3.408739 10.799458 48 H 9.461220 5.900690 11.162485 3.409931 8.811436 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737278 4.985720 6.842648 6.223829 7.057538 34 H 7.087440 6.531992 8.309355 7.839596 8.647172 35 H 6.243206 4.689252 7.183882 5.876894 7.031756 36 H 7.694172 6.366661 8.754325 7.608180 8.721871 37 H 6.515640 5.540851 7.612562 6.793018 7.738452 38 H 6.950308 5.295629 7.808289 6.372813 7.561282 39 H 8.816589 7.037917 9.704902 8.114785 9.397447 40 H 11.155676 10.252746 12.394144 11.584676 12.596350 41 H 11.226104 9.504229 12.161904 10.585114 11.875158 42 H 9.192559 8.547991 10.311998 9.739912 10.566393 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622547 8.174565 10.336514 8.997631 10.053745 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375641 3.252961 0.000000 34 H 10.008987 2.605515 1.778923 0.000000 35 H 8.273438 3.059628 4.266719 4.747886 0.000000 36 H 10.001515 2.495852 4.718874 4.526874 1.776025 37 H 9.047402 2.476030 4.855840 4.878031 1.774296 38 H 8.729645 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319928 4.529529 4.581903 3.540351 40 H 13.954417 4.494531 6.149403 4.651211 6.434440 41 H 13.020484 5.807070 6.601174 6.116758 5.550739 42 H 11.839109 4.907536 3.584445 2.546366 6.838152 43 H 6.633717 5.144526 4.666045 5.396512 5.930009 44 H 11.033617 6.968098 4.765887 5.189772 7.119255 45 H 4.581221 6.840290 5.920900 7.093365 6.713320 46 H 4.596591 5.578242 4.518502 6.038769 3.823294 47 H 2.676192 8.953783 7.720530 9.141068 8.206126 48 H 2.676153 8.052311 6.726673 8.371810 6.088268 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822067 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929038 6.135528 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410177 7.181037 4.505612 5.348150 4.682229 43 H 6.816211 5.593056 6.662760 8.345199 9.357189 44 H 7.267649 8.338407 3.663386 4.659115 7.148414 45 H 8.007988 6.736588 7.464761 9.317930 11.190505 46 H 5.532239 4.920550 4.403391 6.025988 9.500976 47 H 9.741794 8.530484 8.831863 10.759918 13.294365 48 H 7.851313 7.199945 6.471361 8.093532 11.928980 41 42 43 44 45 41 H 0.000000 42 H 6.227504 0.000000 43 H 10.484701 7.616171 0.000000 44 H 5.801612 4.167719 9.289875 0.000000 45 H 11.662310 9.219365 2.255153 10.080891 0.000000 46 H 8.488829 8.010657 4.795830 7.443660 4.298394 47 H 13.211270 11.115120 4.702438 11.253943 2.452105 48 H 10.531212 10.157208 6.345180 8.983248 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8708815985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2081. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1558 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1643 1448. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000023 -0.000001553 -0.000001173 2 9 -0.000000037 -0.000000380 -0.000000464 3 9 -0.000000302 0.000001994 -0.000000047 4 8 -0.000000041 0.000000778 0.000000275 5 7 0.000000554 -0.000000366 0.000001395 6 7 -0.000000185 -0.000000429 -0.000000628 7 7 0.000000470 0.000000568 0.000001597 8 7 0.000000875 0.000000013 0.000002214 9 7 0.000000102 -0.000000553 0.000000062 10 6 0.000000090 0.000000292 0.000000051 11 6 -0.000000088 -0.000000009 -0.000000706 12 6 0.000000274 -0.000000456 0.000000567 13 6 -0.000000052 0.000000784 0.000000128 14 6 -0.000000474 0.000000687 -0.000001294 15 6 -0.000000261 -0.000000617 -0.000000767 16 6 -0.000000288 0.000000284 -0.000000011 17 6 -0.000000359 0.000001595 -0.000000020 18 6 0.000000233 -0.000000994 -0.000000686 19 6 -0.000000192 0.000000811 -0.000000329 20 6 -0.000000406 0.000001952 0.000000212 21 6 0.000000289 -0.000000037 0.000001740 22 6 0.000000063 -0.000001742 -0.000000963 23 6 -0.000000318 0.000001573 -0.000000023 24 6 0.000000017 -0.000000942 -0.000000607 25 6 0.000000270 0.000000579 0.000002679 26 6 -0.000000031 -0.000001598 -0.000000714 27 6 -0.000000033 -0.000000269 -0.000000158 28 6 0.000000127 -0.000001555 -0.000000301 29 6 -0.000000228 -0.000000137 -0.000000230 30 6 -0.000000015 -0.000000771 -0.000000227 31 6 0.000000364 -0.000000521 -0.000000184 32 1 -0.000000232 -0.000000304 -0.000001050 33 1 0.000000302 -0.000000640 0.000000631 34 1 0.000000226 -0.000000840 0.000000372 35 1 -0.000000486 0.000001003 -0.000001111 36 1 -0.000000588 0.000001086 -0.000001345 37 1 -0.000000613 0.000000464 -0.000001913 38 1 0.000000037 0.000000910 0.000000907 39 1 -0.000000203 0.000001888 0.000000357 40 1 -0.000000180 0.000000474 -0.000000422 41 1 -0.000000378 0.000002617 0.000000344 42 1 0.000000569 -0.000000844 0.000001589 43 1 0.000000176 -0.000002333 -0.000001008 44 1 0.000000638 0.000000886 0.000002898 45 1 0.000000186 -0.000002146 -0.000000887 46 1 -0.000000074 0.000000275 -0.000000211 47 1 0.000000252 -0.000001953 -0.000000601 48 1 -0.000000027 0.000000475 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002898 RMS 0.000000899 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 0.000000049 Search for a local minimum. Step number 80 out of a maximum of 288 All quantities 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 80 DE= 6.55D-11 DEPred=-4.08D-12 R=-1.61D+01 Trust test=-1.61D+01 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00104 0.00217 0.00292 0.00337 0.00504 Eigenvalues --- 0.00624 0.00939 0.01252 0.01498 0.01544 Eigenvalues --- 0.01769 0.01836 0.01959 0.02035 0.02052 Eigenvalues --- 0.02117 0.02125 0.02158 0.02168 0.02173 Eigenvalues --- 0.02185 0.02189 0.02201 0.02218 0.02231 Eigenvalues --- 0.02238 0.02263 0.02270 0.02284 0.02460 Eigenvalues --- 0.02500 0.02796 0.02925 0.04160 0.04580 Eigenvalues --- 0.04836 0.04938 0.05375 0.05463 0.05564 Eigenvalues --- 0.05614 0.05764 0.06381 0.06778 0.07236 Eigenvalues --- 0.07490 0.08533 0.08624 0.09595 0.12451 Eigenvalues --- 0.15216 0.15296 0.15785 0.15992 0.15996 Eigenvalues --- 0.16003 0.16004 0.16004 0.16005 0.16010 Eigenvalues --- 0.16016 0.16022 0.16063 0.16596 0.17684 Eigenvalues --- 0.18216 0.19885 0.20771 0.22050 0.22326 Eigenvalues --- 0.22961 0.23155 0.23410 0.23495 0.23547 Eigenvalues --- 0.23991 0.24236 0.24614 0.24820 0.24972 Eigenvalues --- 0.25048 0.25070 0.25251 0.25440 0.25807 Eigenvalues --- 0.26136 0.27441 0.28513 0.29604 0.30590 Eigenvalues --- 0.31799 0.32603 0.33748 0.34453 0.34472 Eigenvalues --- 0.34639 0.34709 0.34866 0.34970 0.35380 Eigenvalues --- 0.35416 0.35439 0.35465 0.35501 0.35560 Eigenvalues --- 0.35585 0.35726 0.35819 0.35868 0.35912 Eigenvalues --- 0.36053 0.41308 0.41652 0.42095 0.42244 Eigenvalues --- 0.43257 0.44226 0.45140 0.45195 0.46368 Eigenvalues --- 0.46548 0.47089 0.47220 0.47486 0.47783 Eigenvalues --- 0.47953 0.48138 0.48924 0.49368 0.51897 Eigenvalues --- 0.53541 0.54561 0.55166 0.56995 0.58440 Eigenvalues --- 0.61360 0.63687 1.25618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.73393408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03621140D-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 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 -0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89922 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87689 A24 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98159 -0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 -0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A59 2.25449 -0.00000 0.00000 0.00000 0.00000 2.25449 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 -0.00000 0.00000 0.00000 0.00000 2.12519 A64 2.08611 0.00000 0.00000 -0.00000 -0.00000 2.08611 A65 2.07189 0.00000 0.00000 -0.00000 -0.00000 2.07189 A66 2.00203 0.00000 0.00000 0.00000 0.00000 2.00203 A67 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 -0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A71 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A72 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A73 2.07413 0.00000 0.00000 -0.00000 -0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 -0.00000 0.00000 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1.10084 -0.00000 0.00000 0.00000 0.00000 1.10084 D12 -3.12433 -0.00000 0.00000 0.00000 0.00000 -3.12433 D13 2.11781 -0.00000 0.00000 0.00000 0.00000 2.11781 D14 -2.07837 -0.00000 0.00000 0.00000 0.00000 -2.07837 D15 -0.02035 -0.00000 0.00000 0.00000 0.00000 -0.02035 D16 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D17 -3.13893 0.00000 0.00000 -0.00000 -0.00000 -3.13893 D18 -3.11163 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D19 0.03714 -0.00000 0.00000 -0.00000 -0.00000 0.03714 D20 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D21 -3.11987 -0.00000 0.00000 -0.00000 -0.00000 -3.11987 D22 0.00455 -0.00000 0.00000 0.00000 0.00000 0.00455 D23 -3.13389 0.00000 0.00000 -0.00000 -0.00000 -3.13389 D24 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D25 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D26 0.00736 -0.00000 0.00000 0.00000 0.00000 0.00736 D27 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D29 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D30 -0.92512 -0.00000 0.00000 -0.00000 -0.00000 -0.92512 D31 1.24543 0.00000 0.00000 -0.00000 -0.00000 1.24543 D32 -2.98994 -0.00000 0.00000 -0.00000 -0.00000 -2.98994 D33 -2.99522 -0.00000 0.00000 -0.00000 -0.00000 -2.99523 D34 -0.82468 -0.00000 0.00000 -0.00000 -0.00000 -0.82468 D35 1.22314 -0.00000 0.00000 -0.00000 -0.00000 1.22314 D36 1.17134 0.00000 0.00000 -0.00000 -0.00000 1.17134 D37 -2.94130 0.00000 0.00000 -0.00000 -0.00000 -2.94130 D38 -0.89348 0.00000 0.00000 -0.00000 -0.00000 -0.89348 D39 1.15900 -0.00000 0.00000 0.00000 0.00000 1.15900 D40 -0.92547 -0.00000 0.00000 0.00000 0.00000 -0.92547 D41 -3.02598 -0.00000 0.00000 -0.00000 -0.00000 -3.02598 D42 -3.07281 0.00000 0.00000 0.00000 0.00000 -3.07281 D43 1.12590 0.00000 0.00000 0.00000 0.00000 1.12590 D44 -0.97461 -0.00000 0.00000 -0.00000 -0.00000 -0.97461 D45 -0.96650 0.00000 0.00000 0.00000 0.00000 -0.96650 D46 -3.05097 0.00000 0.00000 0.00000 0.00000 -3.05097 D47 1.13171 0.00000 0.00000 -0.00000 -0.00000 1.13171 D48 -3.09828 0.00000 0.00000 -0.00000 -0.00000 -3.09828 D49 0.04798 0.00000 0.00000 -0.00000 -0.00000 0.04798 D50 1.12400 -0.00000 0.00000 -0.00000 -0.00000 1.12400 D51 -2.01293 -0.00000 0.00000 -0.00000 -0.00000 -2.01293 D52 -0.98887 -0.00000 0.00000 -0.00000 -0.00000 -0.98888 D53 2.15738 -0.00000 0.00000 -0.00000 -0.00000 2.15738 D54 1.12337 -0.00000 0.00000 0.00000 0.00000 1.12337 D55 -0.97954 -0.00000 0.00000 0.00000 0.00000 -0.97954 D56 -3.06759 -0.00000 0.00000 0.00000 0.00000 -3.06759 D57 -1.07617 0.00000 0.00000 0.00000 0.00000 -1.07617 D58 3.10410 0.00000 0.00000 0.00000 0.00000 3.10410 D59 1.01605 0.00000 0.00000 0.00000 0.00000 1.01605 D60 -3.12209 -0.00000 0.00000 0.00000 0.00000 -3.12209 D61 1.05818 -0.00000 0.00000 0.00000 0.00000 1.05818 D62 -1.02986 -0.00000 0.00000 0.00000 0.00000 -1.02986 D63 1.92775 -0.00000 0.00000 -0.00001 -0.00001 1.92774 D64 -1.24532 -0.00000 0.00000 -0.00001 -0.00001 -1.24533 D65 -2.17289 -0.00000 0.00000 -0.00001 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3.13217 D84 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D85 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D86 -3.13714 -0.00000 0.00000 -0.00001 -0.00001 -3.13715 D87 3.13896 0.00000 0.00000 0.00000 0.00000 3.13897 D88 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D89 -3.06420 -0.00000 0.00000 -0.00004 -0.00004 -3.06424 D90 0.07825 -0.00000 0.00000 -0.00004 -0.00004 0.07821 D91 0.08096 -0.00000 0.00000 -0.00004 -0.00004 0.08092 D92 -3.05978 -0.00000 0.00000 -0.00004 -0.00004 -3.05982 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D95 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D96 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D101 -3.13727 0.00000 0.00000 -0.00000 -0.00000 -3.13727 D102 0.00979 -0.00000 0.00000 -0.00000 -0.00000 0.00978 D103 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13266 D105 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D108 3.14085 -0.00000 0.00000 0.00000 0.00000 3.14085 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 0.00000 0.00000 3.13438 D112 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 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 0.000026 0.000004 NO Predicted change in Energy=-4.903966D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595290 2.560094 2 9 0 -3.572670 -1.272277 1.666701 3 9 0 -6.950200 -1.307317 -1.571093 4 8 0 -0.926175 0.488310 -1.189478 5 7 0 -2.337258 2.045225 0.855990 6 7 0 1.552301 -0.731093 0.280550 7 7 0 -2.056200 2.825222 -0.211314 8 7 0 -3.813805 3.660727 0.926698 9 7 0 8.536351 1.812170 -1.368978 10 6 0 -1.598770 -0.113583 -0.111396 11 6 0 -0.842047 -1.436825 0.230524 12 6 0 -1.565821 0.843137 1.104110 13 6 0 -3.049142 -0.441378 -0.492670 14 6 0 -0.675947 -2.318579 -1.010157 15 6 0 0.497083 -1.198516 0.876662 16 6 0 -3.964459 -0.998953 0.401750 17 6 0 -3.519973 -0.193031 -1.784364 18 6 0 2.634598 -0.650789 1.128932 19 6 0 -5.275866 -1.299039 0.071106 20 6 0 -4.827793 -0.476973 -2.166579 21 6 0 -3.386790 2.555495 1.518572 22 6 0 2.388947 -1.078337 2.411132 23 6 0 -5.685236 -1.026157 -1.225841 24 6 0 3.909280 -0.131163 0.612455 25 6 0 -2.971920 3.777372 -0.126753 26 6 0 5.071591 -0.109604 1.399215 27 6 0 3.974900 0.359336 -0.700604 28 6 0 6.261734 0.388781 0.895859 29 6 0 5.160140 0.859790 -1.215786 30 6 0 6.313208 0.878154 -0.418300 31 6 0 7.538607 1.392784 -0.942224 32 1 0 -1.464036 -1.965966 0.958887 33 1 0 -0.528814 1.131596 1.293877 34 1 0 -1.974414 0.369020 1.996219 35 1 0 -0.042103 -1.822138 -1.746431 36 1 0 -1.646861 -2.529374 -1.465660 37 1 0 -0.212380 -3.269202 -0.733939 38 1 0 -1.187112 1.430104 -1.201658 39 1 0 -2.826930 0.228639 -2.503485 40 1 0 -5.949623 -1.729886 0.802038 41 1 0 -5.179898 -0.279669 -3.172803 42 1 0 -3.793335 2.101884 2.411770 43 1 0 3.058308 -1.114274 3.258707 44 1 0 -3.024291 4.579924 -0.849790 45 1 0 5.054298 -0.489515 2.415267 46 1 0 3.078653 0.343032 -1.310304 47 1 0 7.153803 0.399658 1.512899 48 1 0 5.198856 1.237812 -2.231931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610418 4.273331 6.297522 0.000000 5 N 5.076664 3.631710 6.197541 2.932419 0.000000 6 N 2.562273 5.336630 8.720845 3.129020 4.813288 7 N 5.930665 4.755641 6.548139 2.773972 1.351491 8 N 7.158642 4.994024 6.384152 4.783392 2.189758 9 N 9.352239 12.859143 15.798903 9.556371 11.101359 10 C 3.861736 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673135 2.969668 6.385351 2.407404 1.449722 13 C 5.018737 2.372205 4.138974 2.420093 2.916995 14 C 3.916897 4.080603 6.379933 2.823720 5.028443 15 C 1.749970 4.146383 7.839986 3.023240 4.307641 16 C 5.231483 1.352148 3.591915 3.738332 3.481543 17 C 6.260150 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261439 9.979455 4.399054 5.662362 19 C 6.538939 2.333992 2.345268 4.868624 4.520572 20 C 7.406451 4.111189 2.355565 4.136317 4.658344 21 C 5.961489 3.835144 6.096330 4.202549 1.341979 22 C 1.712090 6.011045 10.155305 5.138950 5.874702 23 C 7.499629 3.590308 1.341039 4.994355 4.997636 24 C 3.978994 7.641541 11.139099 5.197339 6.619305 25 C 7.073797 5.392248 6.615656 4.016514 2.090195 26 C 4.702538 8.726202 12.441090 6.559881 7.734948 27 C 4.976474 8.076639 11.085725 4.927085 6.716289 28 C 6.077493 10.003440 13.546875 7.484957 8.757172 29 C 6.294000 9.440149 12.307841 6.097698 7.868195 30 C 6.766619 10.329674 13.491598 7.290773 8.821362 31 C 8.191204 11.720474 14.751663 8.516557 10.059421 32 H 2.768310 2.329923 6.077221 3.305788 4.106429 33 H 3.272536 3.896493 7.442483 2.595914 2.072904 34 H 3.416588 2.314488 6.347777 3.355846 2.059476 35 H 4.387111 4.941328 6.929473 2.535734 5.195847 36 H 4.784290 3.885964 5.443339 3.114816 5.176259 37 H 3.821667 4.587192 7.067393 3.851741 5.940212 38 H 5.206629 4.606650 6.390864 0.977350 2.436211 39 H 6.469800 4.494366 4.497763 2.325277 3.850434 40 H 6.940891 2.570400 2.609880 5.841366 5.225280 41 H 8.361931 5.195118 2.599135 4.755789 5.451322 42 H 5.869972 3.462482 6.119775 4.877829 2.131624 43 H 2.446470 6.821240 11.114606 6.183100 6.698329 44 H 8.006781 6.393880 7.112851 4.610725 3.131517 45 H 4.433281 8.694690 12.675482 7.050985 7.968146 46 H 4.908833 7.464039 10.167082 4.009283 6.076379 47 H 6.775795 10.857083 14.537802 8.520373 9.655033 48 H 7.117700 9.921670 12.430364 6.258152 8.184142 6 7 8 9 10 6 N 0.000000 7 N 5.090244 0.000000 8 N 6.964243 2.254399 0.000000 9 N 7.613546 10.703672 12.696994 0.000000 10 C 3.234839 2.975870 4.497714 10.392820 0.000000 11 C 2.496690 4.453587 5.941468 10.053295 1.562213 12 C 3.588751 2.428883 3.608840 10.445529 1.547208 13 C 4.674942 3.425751 4.407560 11.835119 1.535057 14 C 3.025083 5.385344 7.024931 10.102390 2.553699 15 C 1.298968 4.888089 6.496037 8.873385 2.558503 16 C 5.524588 4.317594 4.691576 12.934765 2.577534 17 C 5.502849 3.704993 4.720979 12.228996 2.548756 18 C 1.377523 5.990200 7.759638 6.865596 4.443918 19 C 6.854946 5.239804 5.241082 14.231332 3.867771 20 C 6.838027 4.733844 5.264702 13.582220 3.844791 21 C 6.060444 2.199029 1.324460 12.290313 3.602470 22 C 2.315153 6.471037 7.945842 7.773985 4.816200 23 C 7.398527 5.388161 5.486579 14.502762 4.332895 24 C 2.454674 6.708633 8.609484 5.395592 5.555437 25 C 6.400056 1.323738 1.353564 11.740760 4.126173 26 C 3.744738 7.874796 9.663795 4.833289 6.839274 27 C 2.832081 6.534076 8.614593 4.833662 5.624643 28 C 4.879702 8.737855 10.593539 3.511326 7.940684 29 C 4.217397 7.546353 9.641949 3.511310 6.917369 30 C 5.073885 8.595400 10.588113 2.592015 7.979795 31 C 6.468531 9.728639 11.726623 1.163399 9.297907 32 H 3.329166 4.967445 6.097715 10.940796 2.143591 33 H 2.971108 2.732559 4.162030 9.472656 2.161034 34 H 4.073265 3.303456 3.919512 11.130293 2.194551 35 H 2.800206 5.292554 7.171692 9.324191 2.831203 36 H 4.064198 5.514765 6.981144 11.070509 2.769908 37 H 3.253503 6.388647 7.984478 10.137253 3.502509 38 H 3.791055 1.918970 4.050320 9.732406 1.934193 39 H 5.277272 3.548284 4.951697 11.529044 2.710643 40 H 7.586066 6.077387 5.799652 15.069934 4.730404 41 H 7.579705 5.307378 5.847978 13.991607 4.714263 42 H 6.414334 3.228223 2.153102 12.899580 4.011331 43 H 3.359212 7.329315 8.687050 7.745225 5.835010 44 H 7.101392 2.103291 2.150387 11.898675 4.960479 45 H 4.108450 8.273185 9.903717 5.634089 7.126616 46 H 2.452409 5.808249 7.969771 5.652281 4.850171 47 H 5.845863 9.678865 11.457166 3.494546 8.916798 48 H 4.846288 7.696661 9.852690 3.494775 7.247803 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069809 0.000000 15 C 1.505840 2.911297 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814341 4.491183 17 C 3.574645 3.638082 1.397080 3.633983 4.922276 18 C 3.675874 4.458245 5.914250 4.279829 2.220949 19 C 4.438823 4.406864 2.451882 4.834030 5.829748 20 C 4.749062 4.804223 2.442711 4.686859 6.175455 21 C 4.906466 2.533748 3.624962 6.123703 5.439588 22 C 3.914446 4.586999 6.197628 4.757835 2.438891 23 C 5.074064 5.088468 2.797945 5.177823 6.532327 24 C 4.942239 5.582805 7.052458 5.333101 3.584987 25 C 5.643745 3.478775 4.235294 6.573622 6.148193 26 C 6.172395 6.711932 8.344795 6.612022 4.731269 27 C 5.224574 5.847276 7.072591 5.375633 4.124303 28 C 7.364728 7.843496 9.450375 7.687270 5.979221 29 C 6.587299 7.114826 8.343156 6.648626 5.509906 30 C 7.548363 8.024840 9.455173 7.708287 6.310055 31 C 8.922858 9.347738 10.754845 9.014307 7.720508 32 H 1.094245 2.814695 2.635136 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151377 2.579914 34 H 2.767853 1.089768 2.829550 4.236449 3.133508 35 H 2.167193 4.189390 3.538460 1.091014 2.749589 36 H 2.172195 4.240768 2.696818 1.092974 3.442986 37 H 2.164318 4.703356 4.012732 1.093103 2.717557 38 H 3.223275 2.409256 2.733544 3.788217 3.750409 39 H 3.766742 3.870756 2.131122 3.653091 4.950882 40 H 5.147800 5.092093 3.427726 5.607340 6.468998 41 H 5.633702 5.710888 3.427738 5.396273 7.033531 42 H 5.098078 2.873367 3.931638 6.400639 5.626445 43 H 4.948403 5.464093 7.199067 5.798121 3.498729 44 H 6.490805 4.461888 5.034047 7.289018 6.983630 45 H 6.359039 6.879031 8.609538 6.922045 4.861913 46 H 4.573175 5.258387 6.231669 4.612080 3.718023 47 H 8.303661 8.740459 10.432150 8.663695 6.875382 48 H 7.050523 7.552866 8.595009 6.975239 6.140497 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648125 6.824631 0.000000 19 C 1.385340 2.783735 8.007164 0.000000 20 C 2.759370 1.391798 8.159527 2.425654 0.000000 21 C 3.770291 4.299014 6.832949 4.530033 4.985247 22 C 6.664059 7.300773 1.373746 8.017094 8.567287 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924217 7.806559 1.470228 9.274907 9.174914 25 C 4.906907 4.337296 7.253854 5.578286 5.069971 26 C 9.134335 9.162811 2.510949 10.499928 10.528421 27 C 8.129793 7.592942 2.482733 9.429868 8.963029 28 C 10.331746 10.158932 3.780363 11.689533 11.537143 29 C 9.451436 8.762196 3.762700 10.734377 10.121746 30 C 10.479811 9.985241 4.273612 11.801963 11.358466 31 C 11.825701 11.203402 5.702208 13.133296 12.566737 32 H 2.738179 3.859482 4.307832 3.970263 4.827058 33 H 4.139901 4.491908 3.634733 5.471532 5.748345 34 H 2.893779 4.122798 4.799499 4.169900 5.117261 35 H 4.547218 3.840705 4.099329 5.565011 4.988870 36 H 3.346739 3.011415 5.347138 4.128565 3.849930 37 H 4.530112 4.637499 4.293211 5.492589 5.581311 38 H 4.023044 2.901095 4.936318 5.077997 4.221679 39 H 3.352811 1.084089 6.617865 3.867765 2.148219 40 H 2.152991 3.867117 8.657954 1.083438 3.411888 41 H 3.843448 2.165784 8.927990 3.401657 1.084156 42 H 3.699278 4.790501 7.109234 4.386671 5.355547 43 H 7.582529 8.339966 2.220426 8.924875 9.593251 44 H 5.794320 4.888786 7.956050 6.362378 5.527998 45 H 9.254823 9.552117 2.745107 10.623686 10.892621 46 H 7.371395 6.637316 2.671093 8.625699 7.994842 47 H 11.260840 11.187168 4.655543 12.627788 12.564461 48 H 9.793147 8.846785 4.630078 11.020861 10.172435 21 22 23 24 25 21 C 0.000000 22 C 6.881899 0.000000 23 C 5.063880 8.855660 0.000000 24 C 7.827632 2.538461 9.809948 0.000000 25 C 2.090980 7.665355 5.625297 7.948206 0.000000 26 C 8.869116 3.026383 11.110369 1.403718 9.062849 27 C 7.996395 3.776910 9.773110 1.403218 7.763412 28 C 9.908403 4.409871 12.216127 2.425840 9.888814 29 C 9.132478 4.958869 11.008137 2.426748 8.707966 30 C 10.032692 5.218560 12.175433 2.803578 9.731601 31 C 11.259295 6.623476 13.446253 4.232193 10.808442 32 H 4.945082 4.212171 4.845080 5.688501 6.036411 33 H 3.200938 3.826930 6.131359 4.664287 3.871316 34 H 2.646437 4.615833 5.108657 6.064886 4.137499 35 H 6.403971 4.873250 5.722722 4.902771 6.523932 36 H 6.147266 5.781243 4.315743 6.398491 6.582059 37 H 7.005554 4.632307 5.935097 5.352396 7.591965 38 H 3.674879 5.668574 5.125126 5.630433 3.138570 39 H 4.680240 7.284712 3.372951 7.430684 4.273568 40 H 5.044405 8.517361 2.162736 9.989485 6.329238 41 H 5.767356 9.439577 2.145524 9.846999 5.532917 42 H 1.081130 6.952296 5.157144 8.219143 3.150568 43 H 7.618042 1.080610 9.826927 2.948442 8.470725 44 H 3.136695 8.482493 6.216927 8.509225 1.081487 45 H 9.018210 2.729620 11.352675 2.165551 9.438663 46 H 7.395910 4.042903 8.870600 2.147511 7.057260 47 H 10.758800 5.069038 13.205096 3.408739 10.799430 48 H 9.461283 5.900692 11.162491 3.409931 8.811510 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412601 2.411754 1.403264 1.402101 0.000000 31 C 3.718290 3.718388 2.452953 2.452759 1.428616 32 H 6.808406 6.143530 8.076902 7.522886 8.394712 33 H 5.737265 4.985757 6.842641 6.223864 7.057553 34 H 7.087431 6.532020 8.309352 7.839624 8.647185 35 H 6.243214 4.689231 7.183886 5.876874 7.031748 36 H 7.694179 6.366644 8.754330 7.608163 8.721864 37 H 6.515654 5.540822 7.612571 6.792990 7.738442 38 H 6.950296 5.295655 7.808281 6.372839 7.561290 39 H 8.816582 7.037923 9.704896 8.114790 9.397447 40 H 11.155675 10.252752 12.394143 11.584682 12.596353 41 H 11.226099 9.504231 12.161899 10.585115 11.875156 42 H 9.192544 8.548030 10.311990 9.739953 10.566410 43 H 2.918969 4.322940 4.254899 5.323130 5.299483 44 H 9.622526 8.174613 10.336501 8.997681 10.053765 45 H 1.084893 3.405040 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375658 3.252960 0.000000 34 H 10.009002 2.605514 1.778923 0.000000 35 H 8.273429 3.059628 4.266721 4.747886 0.000000 36 H 10.001507 2.495852 4.718874 4.526873 1.776025 37 H 9.047391 2.476031 4.855841 4.878031 1.774296 38 H 8.729655 4.034592 2.598107 3.460081 3.490688 39 H 10.546902 4.319929 4.529529 4.581902 3.540350 40 H 13.954421 4.494532 6.149402 4.651210 6.434438 41 H 13.020482 5.807072 6.601173 6.116757 5.550737 42 H 11.839130 4.907536 3.584444 2.546365 6.838152 43 H 6.633720 5.144526 4.666040 5.396511 5.930010 44 H 11.033641 6.968098 4.765888 5.189771 7.119256 45 H 4.581221 6.840295 5.920866 7.093340 6.713338 46 H 4.596592 5.578237 4.518563 6.038813 3.823255 47 H 2.676192 8.953785 7.720513 9.141055 8.206136 48 H 2.676154 8.052307 6.726723 8.371849 6.088238 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174315 4.711906 2.413975 0.000000 40 H 4.929035 6.135526 6.056553 4.951112 0.000000 41 H 4.523036 6.289801 4.769809 2.498563 4.300578 42 H 6.410176 7.181037 4.505612 5.348151 4.682230 43 H 6.816214 5.593061 6.662755 8.345196 9.357190 44 H 7.267649 8.338408 3.663387 4.659114 7.148413 45 H 8.008006 6.736620 7.464736 9.317920 11.190500 46 H 5.532209 4.920500 4.403440 6.026000 9.500986 47 H 9.741804 8.530502 8.831847 10.759909 13.294362 48 H 7.851287 7.199904 6.471401 8.093541 11.928988 41 42 43 44 45 41 H 0.000000 42 H 6.227504 0.000000 43 H 10.484699 7.616166 0.000000 44 H 5.801610 4.167719 9.289868 0.000000 45 H 11.662304 9.219326 2.255148 10.080844 0.000000 46 H 8.488835 8.010719 4.795833 7.443740 4.298394 47 H 13.211263 11.115097 4.702437 11.253912 2.452105 48 H 10.531216 10.157267 6.345184 8.983327 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623743 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8706618500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2266. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3145 622. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2266. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2296 1792. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000042 -0.000001620 -0.000000858 2 9 -0.000000063 -0.000000413 -0.000000369 3 9 -0.000000492 0.000001953 -0.000000089 4 8 -0.000000083 0.000000885 0.000000367 5 7 0.000000242 0.000000104 0.000001352 6 7 -0.000000006 -0.000000330 -0.000000698 7 7 0.000000351 0.000000319 0.000001896 8 7 0.000000451 0.000000046 0.000002588 9 7 0.000000125 -0.000000533 0.000000056 10 6 -0.000000163 0.000000199 -0.000000003 11 6 -0.000000397 0.000000058 -0.000000952 12 6 0.000000162 -0.000000244 0.000000649 13 6 -0.000000271 0.000000737 -0.000000118 14 6 -0.000000525 0.000000667 -0.000001376 15 6 0.000000110 -0.000000511 -0.000000818 16 6 0.000000060 0.000000486 -0.000000403 17 6 -0.000000123 0.000001542 0.000000420 18 6 -0.000000249 -0.000001141 -0.000000724 19 6 -0.000000231 0.000000751 -0.000000143 20 6 -0.000000222 0.000002017 0.000000176 21 6 0.000000763 -0.000000656 0.000001816 22 6 0.000000065 -0.000001765 -0.000000941 23 6 -0.000000300 0.000001585 -0.000000069 24 6 0.000000018 -0.000000973 -0.000000512 25 6 0.000000822 0.000000539 0.000002165 26 6 0.000000292 -0.000001552 -0.000000634 27 6 -0.000000018 -0.000000167 -0.000000399 28 6 0.000000168 -0.000001414 -0.000000758 29 6 0.000000240 -0.000000047 -0.000000008 30 6 0.000000131 -0.000000722 -0.000000239 31 6 -0.000000213 -0.000000767 0.000000049 32 1 -0.000000216 -0.000000341 -0.000001017 33 1 0.000000292 -0.000000663 0.000000650 34 1 0.000000304 -0.000000824 0.000000339 35 1 -0.000000472 0.000001008 -0.000001091 36 1 -0.000000541 0.000001117 -0.000001278 37 1 -0.000000580 0.000000445 -0.000001874 38 1 0.000000137 0.000000823 0.000000853 39 1 -0.000000303 0.000001819 0.000000398 40 1 -0.000000235 0.000000456 -0.000000404 41 1 -0.000000427 0.000002608 0.000000313 42 1 0.000000580 -0.000000724 0.000001487 43 1 0.000000124 -0.000002328 -0.000001047 44 1 0.000000575 0.000001027 0.000002826 45 1 0.000000163 -0.000002201 -0.000000891 46 1 -0.000000149 0.000000284 -0.000000191 47 1 0.000000153 -0.000002008 -0.000000622 48 1 -0.000000091 0.000000471 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002826 RMS 0.000000902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000067 Search for a local minimum. Step number 81 out of a maximum of 288 All quantities 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 81 DE= 3.64D-12 DEPred=-4.90D-12 R=-7.42D-01 Trust test=-7.42D-01 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 ITU= 0 Eigenvalues --- 0.00105 0.00212 0.00288 0.00339 0.00503 Eigenvalues --- 0.00619 0.00936 0.01242 0.01498 0.01548 Eigenvalues --- 0.01769 0.01836 0.01958 0.02035 0.02053 Eigenvalues --- 0.02117 0.02125 0.02159 0.02168 0.02173 Eigenvalues --- 0.02185 0.02190 0.02201 0.02218 0.02231 Eigenvalues --- 0.02238 0.02263 0.02270 0.02285 0.02459 Eigenvalues --- 0.02500 0.02790 0.02924 0.04155 0.04592 Eigenvalues --- 0.04853 0.04941 0.05376 0.05474 0.05568 Eigenvalues --- 0.05615 0.05762 0.06364 0.06766 0.07241 Eigenvalues --- 0.07454 0.08519 0.08625 0.09590 0.12464 Eigenvalues --- 0.15246 0.15335 0.15786 0.15992 0.15998 Eigenvalues --- 0.16003 0.16004 0.16005 0.16005 0.16011 Eigenvalues --- 0.16015 0.16022 0.16067 0.16620 0.17688 Eigenvalues --- 0.18222 0.19918 0.20681 0.22051 0.22342 Eigenvalues --- 0.22961 0.23185 0.23424 0.23499 0.23552 Eigenvalues --- 0.23990 0.24246 0.24629 0.24829 0.24970 Eigenvalues --- 0.25045 0.25071 0.25261 0.25496 0.25806 Eigenvalues --- 0.26173 0.27458 0.28551 0.29633 0.30575 Eigenvalues --- 0.31791 0.32586 0.33742 0.34454 0.34474 Eigenvalues --- 0.34639 0.34713 0.34874 0.34975 0.35379 Eigenvalues --- 0.35416 0.35439 0.35464 0.35501 0.35561 Eigenvalues --- 0.35585 0.35724 0.35820 0.35869 0.35917 Eigenvalues --- 0.36070 0.41309 0.41717 0.42085 0.42243 Eigenvalues --- 0.43206 0.44170 0.45142 0.45194 0.46332 Eigenvalues --- 0.46548 0.47084 0.47199 0.47485 0.47776 Eigenvalues --- 0.47949 0.48138 0.48931 0.49391 0.51889 Eigenvalues --- 0.53532 0.54572 0.55175 0.56996 0.58435 Eigenvalues --- 0.61361 0.63653 1.25618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-5.75472161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24228 0.75772 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 -0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 0.00000 0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 -0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 -0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 0.00000 -0.00000 2.04863 R32 2.59600 0.00000 -0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 0.00000 0.00000 -0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61971 0.00000 0.00000 -0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04304 -0.00000 -0.00000 0.00000 -0.00000 2.04304 R39 2.04206 -0.00000 -0.00000 0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 -0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 -0.00000 0.00000 2.04371 R43 2.61725 -0.00000 -0.00000 0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R47 2.65178 -0.00000 -0.00000 0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 -0.00000 0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 -0.00000 0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 0.00000 1.86957 A3 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 -0.00000 0.00000 1.91039 A5 2.27437 -0.00000 -0.00000 0.00000 0.00000 2.27437 A6 1.95691 -0.00000 -0.00000 0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 -0.00000 0.00000 1.79345 A8 1.79177 -0.00000 -0.00000 0.00000 0.00000 1.79177 A9 1.87413 -0.00000 -0.00000 0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 -0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 0.00000 1.93151 A12 1.91931 0.00000 -0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 -0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 0.00000 1.94227 A16 1.97211 0.00000 0.00000 -0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 -0.00000 0.00000 1.85453 A18 1.92022 -0.00000 -0.00000 0.00000 -0.00000 1.92022 A19 1.89922 0.00000 -0.00000 -0.00000 -0.00000 1.89922 A20 1.87172 -0.00000 -0.00000 0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 -0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 -0.00000 0.00000 1.89205 A23 1.87689 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 -0.00000 0.00000 -0.00000 1.89632 A25 1.94563 0.00000 -0.00000 0.00000 0.00000 1.94563 A26 1.90543 -0.00000 -0.00000 0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 -0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 -0.00000 0.00000 2.10610 A29 2.02909 0.00000 -0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 -0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 -0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 -0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.860291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595296 2.560096 2 9 0 -3.572669 -1.272269 1.666707 3 9 0 -6.950203 -1.307318 -1.571084 4 8 0 -0.926175 0.488301 -1.189483 5 7 0 -2.337252 2.045228 0.855979 6 7 0 1.552299 -0.731093 0.280552 7 7 0 -2.056191 2.825220 -0.211327 8 7 0 -3.813799 3.660730 0.926677 9 7 0 8.536345 1.812188 -1.368970 10 6 0 -1.598769 -0.113586 -0.111397 11 6 0 -0.842048 -1.436828 0.230528 12 6 0 -1.565817 0.843139 1.104105 13 6 0 -3.049142 -0.441380 -0.492668 14 6 0 -0.675949 -2.318586 -1.010150 15 6 0 0.497083 -1.198518 0.876665 16 6 0 -3.964459 -0.998950 0.401755 17 6 0 -3.519975 -0.193038 -1.784363 18 6 0 2.634598 -0.650792 1.128933 19 6 0 -5.275867 -1.299036 0.071114 20 6 0 -4.827795 -0.476980 -2.166575 21 6 0 -3.386786 2.555501 1.518557 22 6 0 2.388948 -1.078343 2.411132 23 6 0 -5.685238 -1.026158 -1.225833 24 6 0 3.909278 -0.131163 0.612457 25 6 0 -2.971911 3.777371 -0.126772 26 6 0 5.071598 -0.109638 1.399205 27 6 0 3.974888 0.359373 -0.700589 28 6 0 6.261740 0.388752 0.895851 29 6 0 5.160127 0.859832 -1.215769 30 6 0 6.313204 0.878163 -0.418295 31 6 0 7.538602 1.392798 -0.942217 32 1 0 -1.464038 -1.965965 0.958892 33 1 0 -0.528809 1.131598 1.293869 34 1 0 -1.974410 0.369027 1.996216 35 1 0 -0.042105 -1.822149 -1.746426 36 1 0 -1.646864 -2.529382 -1.465652 37 1 0 -0.212383 -3.269209 -0.733929 38 1 0 -1.187109 1.430096 -1.201666 39 1 0 -2.826932 0.228627 -2.503487 40 1 0 -5.949624 -1.729878 0.802049 41 1 0 -5.179901 -0.279680 -3.172800 42 1 0 -3.793333 2.101894 2.411755 43 1 0 3.058310 -1.114280 3.258707 44 1 0 -3.024281 4.579920 -0.849812 45 1 0 5.054314 -0.489580 2.415245 46 1 0 3.078635 0.343093 -1.310280 47 1 0 7.153817 0.399603 1.512881 48 1 0 5.198835 1.237882 -2.231904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610422 4.273331 6.297522 0.000000 5 N 5.076671 3.631711 6.197541 2.932418 0.000000 6 N 2.562273 5.336628 8.720845 3.129019 4.813282 7 N 5.930672 4.755643 6.548142 2.773972 1.351491 8 N 7.158651 4.994024 6.384148 4.783390 2.189758 9 N 9.352239 12.859137 15.798903 9.556368 11.101343 10 C 3.861740 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673142 2.969668 6.385352 2.407405 1.449722 13 C 5.018739 2.372205 4.138974 2.420093 2.916995 14 C 3.916893 4.080604 6.379935 2.823719 5.028443 15 C 1.749970 4.146382 7.839986 3.023241 4.307640 16 C 5.231484 1.352148 3.591915 3.738332 3.481543 17 C 6.260151 3.616268 3.612973 2.746981 3.657878 18 C 2.537917 6.261437 9.979455 4.399055 5.662360 19 C 6.538939 2.333992 2.345268 4.868624 4.520572 20 C 7.406452 4.111189 2.355565 4.136317 4.658344 21 C 5.961498 3.835143 6.096326 4.202547 1.341979 22 C 1.712090 6.011045 10.155305 5.138954 5.874706 23 C 7.499629 3.590307 1.341039 4.994356 4.997636 24 C 3.978994 7.641538 11.139099 5.197339 6.619299 25 C 7.073805 5.392248 6.615656 4.016513 2.090195 26 C 4.702538 8.726203 12.441092 6.559887 7.734960 27 C 4.976474 8.076630 11.085722 4.927074 6.716258 28 C 6.077493 10.003440 13.546877 7.484962 8.757178 29 C 6.294000 9.440140 12.307839 6.097688 7.868164 30 C 6.766619 10.329670 13.491598 7.290770 8.821349 31 C 8.191203 11.720469 14.751663 8.516554 10.059406 32 H 2.768309 2.329923 6.077220 3.305788 4.106429 33 H 3.272545 3.896494 7.442483 2.595914 2.072904 34 H 3.416595 2.314489 6.347777 3.355846 2.059476 35 H 4.387109 4.941329 6.929475 2.535733 5.195846 36 H 4.784287 3.885965 5.443341 3.114815 5.176260 37 H 3.821660 4.587193 7.067395 3.851741 5.940212 38 H 5.206634 4.606651 6.390865 0.977350 2.436210 39 H 6.469803 4.494366 4.497763 2.325277 3.850433 40 H 6.940890 2.570399 2.609880 5.841366 5.225281 41 H 8.361932 5.195118 2.599135 4.755789 5.451322 42 H 5.869981 3.462480 6.119768 4.877827 2.131624 43 H 2.446470 6.821239 11.114606 6.183104 6.698333 44 H 8.006789 6.393881 7.112852 4.610724 3.131517 45 H 4.433281 8.694696 12.675486 7.050997 7.968174 46 H 4.908833 7.464026 10.167078 4.009261 6.076329 47 H 6.775795 10.857086 14.537806 8.520381 9.655049 48 H 7.117699 9.921658 12.430360 6.258135 8.184097 6 7 8 9 10 6 N 0.000000 7 N 5.090237 0.000000 8 N 6.964237 2.254399 0.000000 9 N 7.613547 10.703653 12.696974 0.000000 10 C 3.234837 2.975870 4.497713 10.392816 0.000000 11 C 2.496690 4.453587 5.941467 10.053295 1.562213 12 C 3.588746 2.428883 3.608840 10.445517 1.547208 13 C 4.674940 3.425753 4.407556 11.835116 1.535057 14 C 3.025085 5.385344 7.024929 10.102396 2.553699 15 C 1.298968 4.888088 6.496037 8.873385 2.558503 16 C 5.524587 4.317596 4.691574 12.934761 2.577534 17 C 5.502849 3.704995 4.720974 12.228995 2.548756 18 C 1.377523 5.990197 7.759636 6.865596 4.443918 19 C 6.854946 5.239807 5.241079 14.231330 3.867771 20 C 6.838027 4.733847 5.264697 13.582220 3.844791 21 C 6.060439 2.199029 1.324460 12.290296 3.602468 22 C 2.315154 6.471041 7.945848 7.773984 4.816202 23 C 7.398527 5.388164 5.486575 14.502762 4.332896 24 C 2.454675 6.708625 8.609478 5.395592 5.555435 25 C 6.400050 1.323738 1.353564 11.740739 4.126173 26 C 3.744737 7.874807 9.663811 4.833288 6.839279 27 C 2.832082 6.534042 8.614558 4.833662 5.624632 28 C 4.879701 8.737861 10.593549 3.511326 7.940686 29 C 4.217398 7.546318 9.641912 3.511310 6.917359 30 C 5.073885 8.595385 10.588098 2.592015 7.979791 31 C 6.468531 9.728622 11.726606 1.163399 9.297903 32 H 3.329166 4.967446 6.097714 10.940797 2.143590 33 H 2.971101 2.732557 4.162031 9.472641 2.161034 34 H 4.073260 3.303456 3.919512 11.130281 2.194551 35 H 2.800209 5.292553 7.171689 9.324198 2.831203 36 H 4.064200 5.514766 6.981141 11.070516 2.769908 37 H 3.253507 6.388647 7.984476 10.137263 3.502509 38 H 3.791051 1.918970 4.050318 9.732396 1.934193 39 H 5.277272 3.548286 4.951693 11.529044 2.710643 40 H 7.586065 6.077390 5.799649 15.069931 4.730404 41 H 7.579706 5.307381 5.847972 13.991608 4.714263 42 H 6.414329 3.228223 2.153102 12.899564 4.011329 43 H 3.359212 7.329319 8.687057 7.745223 5.835013 44 H 7.101386 2.103291 2.150387 11.898653 4.960478 45 H 4.108448 8.273214 9.903754 5.634089 7.126626 46 H 2.452412 5.808192 7.969714 5.652281 4.850153 47 H 5.845862 9.678882 11.457189 3.494545 8.916804 48 H 4.846290 7.696608 9.852634 3.494775 7.247788 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458243 5.914250 4.279829 2.220949 19 C 4.438823 4.406865 2.451882 4.834031 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624959 6.123701 5.439588 22 C 3.914446 4.587002 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177824 6.532327 24 C 4.942240 5.582799 7.052457 5.333103 3.584987 25 C 5.643744 3.478775 4.235293 6.573621 6.148193 26 C 6.172394 6.711941 8.344799 6.612016 4.731269 27 C 5.224575 5.847252 7.072584 5.375647 4.124304 28 C 7.364727 7.843500 9.450378 7.687266 5.979220 29 C 6.587300 7.114803 8.343149 6.648640 5.509906 30 C 7.548363 8.024830 9.455171 7.708292 6.310055 31 C 8.922858 9.347727 10.754842 9.014313 7.720508 32 H 1.094245 2.814696 2.635136 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767853 1.089768 2.829550 4.236449 3.133507 35 H 2.167194 4.189390 3.538461 1.091014 2.749590 36 H 2.172194 4.240768 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788216 3.750409 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607342 6.468998 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931633 6.400638 5.626445 43 H 4.948403 5.464096 7.199068 5.798119 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359037 6.879052 8.609546 6.922031 4.861911 46 H 4.573178 5.258349 6.231656 4.612105 3.718024 47 H 8.303659 8.740471 10.432155 8.663687 6.875381 48 H 7.050526 7.552833 8.594998 6.975259 6.140498 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648124 6.824632 0.000000 19 C 1.385340 2.783735 8.007163 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770288 4.299009 6.832948 4.530030 4.985242 22 C 6.664059 7.300775 1.373746 8.017093 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924215 7.806560 1.470228 9.274906 9.174915 25 C 4.906907 4.337295 7.253852 5.578286 5.069970 26 C 9.134337 9.162816 2.510949 10.499930 10.528424 27 C 8.129787 7.592937 2.482733 9.429863 8.963026 28 C 10.331747 10.158936 3.780363 11.689534 11.537146 29 C 9.451430 8.762192 3.762700 10.734373 10.121744 30 C 10.479809 9.985240 4.273612 11.801961 11.358466 31 C 11.825697 11.203401 5.702208 13.133294 12.566737 32 H 2.738179 3.859481 4.307832 3.970262 4.827057 33 H 4.139902 4.491908 3.634730 5.471532 5.748345 34 H 2.893780 4.122798 4.799496 4.169900 5.117261 35 H 4.547219 3.840706 4.099330 5.565013 4.988872 36 H 3.346741 3.011416 5.347139 4.128567 3.849931 37 H 4.530113 4.637500 4.293211 5.492590 5.581312 38 H 4.023046 2.901097 4.936317 5.077999 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699273 4.790495 7.109234 4.386665 5.355540 43 H 7.582529 8.339968 2.220425 8.924874 9.593252 44 H 5.794321 4.888786 7.956048 6.362379 5.527998 45 H 9.254829 9.552124 2.745107 10.623691 10.892626 46 H 7.371385 6.637307 2.671093 8.625690 7.994836 47 H 11.260844 11.187174 4.655543 12.627791 12.564466 48 H 9.793137 8.846778 4.630079 11.020854 10.172430 21 22 23 24 25 21 C 0.000000 22 C 6.881905 0.000000 23 C 5.063876 8.855661 0.000000 24 C 7.827626 2.538461 9.809947 0.000000 25 C 2.090980 7.665360 5.625297 7.948199 0.000000 26 C 8.869130 3.026384 11.110372 1.403718 9.062863 27 C 7.996364 3.776909 9.773107 1.403218 7.763376 28 C 9.908412 4.409871 12.216129 2.425840 9.888823 29 C 9.132445 4.958868 11.008134 2.426748 8.707928 30 C 10.032680 5.218559 12.175433 2.803578 9.731586 31 C 11.259280 6.623475 13.446253 4.232193 10.808423 32 H 4.945082 4.212171 4.845079 5.688501 6.036411 33 H 3.200939 3.826934 6.131359 4.664280 3.871316 34 H 2.646437 4.615835 5.108658 6.064880 4.137499 35 H 6.403969 4.873249 5.722724 4.902774 6.523930 36 H 6.147265 5.781241 4.315745 6.398493 6.582058 37 H 7.005552 4.632302 5.935098 5.352399 7.591964 38 H 3.674878 5.668577 5.125128 5.630429 3.138569 39 H 4.680236 7.284714 3.372951 7.430685 4.273567 40 H 5.044402 8.517361 2.162736 9.989484 6.329239 41 H 5.767351 9.439579 2.145524 9.847000 5.532916 42 H 1.081130 6.952302 5.157137 8.219138 3.150568 43 H 7.618048 1.080610 9.826927 2.948441 8.470731 44 H 3.136696 8.482497 6.216928 8.509218 1.081487 45 H 9.018244 2.729621 11.352680 2.165551 9.438697 46 H 7.395859 4.042902 8.870594 2.147512 7.057200 47 H 10.758821 5.069038 13.205100 3.408739 10.799451 48 H 9.461235 5.900691 11.162486 3.409931 8.811452 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412601 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428616 32 H 6.808404 6.143532 8.076901 7.522888 8.394713 33 H 5.737275 4.985728 6.842646 6.223837 7.057541 34 H 7.087438 6.531998 8.309354 7.839602 8.647175 35 H 6.243208 4.689248 7.183883 5.876890 7.031754 36 H 7.694174 6.366657 8.754326 7.608176 8.721869 37 H 6.515643 5.540844 7.612564 6.793012 7.738449 38 H 6.950304 5.295634 7.808286 6.372818 7.561283 39 H 8.816587 7.037918 9.704901 8.114786 9.397447 40 H 11.155676 10.252747 12.394144 11.584677 12.596351 41 H 11.226103 9.504230 12.161903 10.585114 11.875157 42 H 9.192558 8.548001 10.311999 9.739923 10.566399 43 H 2.918970 4.322938 4.254899 5.323128 5.299482 44 H 9.622541 8.174574 10.336509 8.997640 10.053748 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375645 3.252961 0.000000 34 H 10.008990 2.605515 1.778923 0.000000 35 H 8.273436 3.059628 4.266719 4.747886 0.000000 36 H 10.001513 2.495852 4.718874 4.526874 1.776025 37 H 9.047400 2.476031 4.855840 4.878031 1.774296 38 H 8.729646 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319928 4.529529 4.581902 3.540351 40 H 13.954418 4.494531 6.149403 4.651210 6.434440 41 H 13.020484 5.807071 6.601173 6.116757 5.550739 42 H 11.839117 4.907535 3.584446 2.546366 6.838150 43 H 6.633718 5.144526 4.666045 5.396513 5.930009 44 H 11.033620 6.968098 4.765887 5.189772 7.119254 45 H 4.581221 6.840292 5.920892 7.093359 6.713325 46 H 4.596592 5.578240 4.518516 6.038779 3.823285 47 H 2.676192 8.953783 7.720526 9.141065 8.206129 48 H 2.676154 8.052310 6.726685 8.371819 6.088261 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822067 0.000000 39 H 3.174315 4.711906 2.413977 0.000000 40 H 4.929038 6.135528 6.056555 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410174 7.181036 4.505610 5.348146 4.682224 43 H 6.816212 5.593057 6.662758 8.345199 9.357189 44 H 7.267649 8.338407 3.663386 4.659113 7.148414 45 H 8.007992 6.736596 7.464754 9.317928 11.190504 46 H 5.532232 4.920538 4.403401 6.025991 9.500978 47 H 9.741796 8.530488 8.831858 10.759916 13.294364 48 H 7.851307 7.199936 6.471369 8.093534 11.928982 41 42 43 44 45 41 H 0.000000 42 H 6.227497 0.000000 43 H 10.484701 7.616174 0.000000 44 H 5.801610 4.167719 9.289874 0.000000 45 H 11.662309 9.219360 2.255152 10.080879 0.000000 46 H 8.488830 8.010672 4.795831 7.443677 4.298394 47 H 13.211269 11.115118 4.702438 11.253935 2.452105 48 H 10.531213 10.157222 6.345181 8.983264 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8708701243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2050 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2995 2560. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001575 -0.000001037 2 9 -0.000000034 -0.000000400 -0.000000388 3 9 -0.000000414 0.000001968 -0.000000071 4 8 -0.000000078 0.000000822 0.000000332 5 7 0.000000313 -0.000000068 0.000001396 6 7 -0.000000116 -0.000000394 -0.000000697 7 7 0.000000419 0.000000420 0.000001747 8 7 0.000000644 0.000000019 0.000002492 9 7 0.000000175 -0.000000521 0.000000033 10 6 -0.000000082 0.000000307 0.000000020 11 6 -0.000000241 0.000000006 -0.000000815 12 6 0.000000240 -0.000000387 0.000000587 13 6 -0.000000174 0.000000751 -0.000000033 14 6 -0.000000492 0.000000677 -0.000001318 15 6 -0.000000054 -0.000000571 -0.000000787 16 6 -0.000000076 0.000000417 -0.000000275 17 6 -0.000000203 0.000001554 0.000000274 18 6 -0.000000095 -0.000001083 -0.000000704 19 6 -0.000000217 0.000000772 -0.000000220 20 6 -0.000000293 0.000001993 0.000000182 21 6 0.000000557 -0.000000381 0.000001777 22 6 0.000000058 -0.000001763 -0.000000886 23 6 -0.000000310 0.000001585 -0.000000053 24 6 0.000000031 -0.000000958 -0.000000554 25 6 0.000000586 0.000000547 0.000002363 26 6 0.000000253 -0.000001558 -0.000000638 27 6 -0.000000002 -0.000000169 -0.000000393 28 6 0.000000167 -0.000001381 -0.000000766 29 6 0.000000241 -0.000000089 0.000000005 30 6 0.000000197 -0.000000698 -0.000000279 31 6 -0.000000329 -0.000000810 0.000000104 32 1 -0.000000216 -0.000000322 -0.000001026 33 1 0.000000293 -0.000000653 0.000000642 34 1 0.000000256 -0.000000829 0.000000356 35 1 -0.000000488 0.000001003 -0.000001095 36 1 -0.000000558 0.000001095 -0.000001324 37 1 -0.000000601 0.000000448 -0.000001904 38 1 0.000000085 0.000000872 0.000000865 39 1 -0.000000263 0.000001858 0.000000381 40 1 -0.000000208 0.000000461 -0.000000409 41 1 -0.000000406 0.000002614 0.000000326 42 1 0.000000582 -0.000000769 0.000001507 43 1 0.000000156 -0.000002331 -0.000001023 44 1 0.000000603 0.000000973 0.000002854 45 1 0.000000143 -0.000002161 -0.000000861 46 1 -0.000000133 0.000000251 -0.000000202 47 1 0.000000146 -0.000001974 -0.000000602 48 1 -0.000000093 0.000000432 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002854 RMS 0.000000897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000041 Search for a local minimum. Step number 82 out of a maximum of 288 All quantities 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 82 DE= -2.32D-11 DEPred=-1.86D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 ITU= 0 0 Eigenvalues --- 0.00102 0.00215 0.00295 0.00337 0.00504 Eigenvalues --- 0.00624 0.00940 0.01253 0.01497 0.01544 Eigenvalues --- 0.01769 0.01837 0.01959 0.02035 0.02052 Eigenvalues --- 0.02117 0.02125 0.02158 0.02168 0.02173 Eigenvalues --- 0.02185 0.02189 0.02201 0.02218 0.02231 Eigenvalues --- 0.02238 0.02263 0.02270 0.02284 0.02461 Eigenvalues --- 0.02499 0.02798 0.02924 0.04165 0.04578 Eigenvalues --- 0.04836 0.04940 0.05377 0.05467 0.05564 Eigenvalues --- 0.05614 0.05765 0.06378 0.06782 0.07242 Eigenvalues --- 0.07480 0.08537 0.08624 0.09597 0.12451 Eigenvalues --- 0.15226 0.15308 0.15784 0.15993 0.15996 Eigenvalues --- 0.16003 0.16004 0.16005 0.16005 0.16012 Eigenvalues --- 0.16015 0.16022 0.16061 0.16605 0.17686 Eigenvalues --- 0.18219 0.19897 0.20782 0.22048 0.22330 Eigenvalues --- 0.22959 0.23160 0.23437 0.23489 0.23542 Eigenvalues --- 0.23989 0.24241 0.24629 0.24819 0.24971 Eigenvalues --- 0.25045 0.25070 0.25253 0.25470 0.25807 Eigenvalues --- 0.26139 0.27442 0.28539 0.29610 0.30586 Eigenvalues --- 0.31789 0.32586 0.33745 0.34453 0.34475 Eigenvalues --- 0.34637 0.34710 0.34861 0.34971 0.35379 Eigenvalues --- 0.35417 0.35439 0.35463 0.35501 0.35561 Eigenvalues --- 0.35585 0.35733 0.35819 0.35867 0.35913 Eigenvalues --- 0.36056 0.41316 0.41735 0.42080 0.42245 Eigenvalues --- 0.43222 0.44192 0.45140 0.45195 0.46366 Eigenvalues --- 0.46550 0.47086 0.47213 0.47486 0.47778 Eigenvalues --- 0.47950 0.48139 0.48924 0.49365 0.51900 Eigenvalues --- 0.53530 0.54564 0.55167 0.56996 0.58441 Eigenvalues --- 0.61361 0.63686 1.25620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.32327889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74036 0.25964 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 -0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 -0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 -0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 -0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 -0.00000 0.00000 2.95215 R17 2.92380 0.00000 -0.00000 0.00000 0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 -0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 -0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 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-0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 -0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.201430D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595295 2.560095 2 9 0 -3.572669 -1.272270 1.666705 3 9 0 -6.950202 -1.307318 -1.571086 4 8 0 -0.926175 0.488303 -1.189482 5 7 0 -2.337253 2.045227 0.855982 6 7 0 1.552300 -0.731093 0.280552 7 7 0 -2.056194 2.825221 -0.211324 8 7 0 -3.813800 3.660730 0.926683 9 7 0 8.536346 1.812184 -1.368972 10 6 0 -1.598769 -0.113585 -0.111397 11 6 0 -0.842048 -1.436827 0.230527 12 6 0 -1.565818 0.843139 1.104106 13 6 0 -3.049142 -0.441380 -0.492669 14 6 0 -0.675949 -2.318584 -1.010152 15 6 0 0.497083 -1.198517 0.876664 16 6 0 -3.964459 -0.998951 0.401754 17 6 0 -3.519974 -0.193036 -1.784363 18 6 0 2.634598 -0.650791 1.128933 19 6 0 -5.275867 -1.299036 0.071112 20 6 0 -4.827794 -0.476978 -2.166576 21 6 0 -3.386786 2.555499 1.518562 22 6 0 2.388948 -1.078342 2.411132 23 6 0 -5.685237 -1.026157 -1.225836 24 6 0 3.909279 -0.131163 0.612457 25 6 0 -2.971913 3.777371 -0.126767 26 6 0 5.071597 -0.109629 1.399208 27 6 0 3.974891 0.359363 -0.700593 28 6 0 6.261739 0.388760 0.895853 29 6 0 5.160131 0.859821 -1.215773 30 6 0 6.313205 0.878161 -0.418296 31 6 0 7.538602 1.392795 -0.942218 32 1 0 -1.464038 -1.965965 0.958890 33 1 0 -0.528810 1.131597 1.293871 34 1 0 -1.974411 0.369025 1.996217 35 1 0 -0.042104 -1.822146 -1.746427 36 1 0 -1.646863 -2.529380 -1.465654 37 1 0 -0.212382 -3.269207 -0.733931 38 1 0 -1.187110 1.430098 -1.201664 39 1 0 -2.826931 0.228630 -2.503486 40 1 0 -5.949624 -1.729879 0.802046 41 1 0 -5.179900 -0.279678 -3.172801 42 1 0 -3.793332 2.101892 2.411760 43 1 0 3.058309 -1.114278 3.258707 44 1 0 -3.024284 4.579921 -0.849807 45 1 0 5.054310 -0.489563 2.415251 46 1 0 3.078640 0.343077 -1.310286 47 1 0 7.153813 0.399617 1.512886 48 1 0 5.198841 1.237864 -2.231911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610421 4.273331 6.297522 0.000000 5 N 5.076669 3.631710 6.197542 2.932419 0.000000 6 N 2.562273 5.336628 8.720845 3.129019 4.813283 7 N 5.930670 4.755641 6.548141 2.773972 1.351491 8 N 7.158648 4.994023 6.384149 4.783390 2.189757 9 N 9.352238 12.859138 15.798902 9.556368 11.101346 10 C 3.861739 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673140 2.969668 6.385352 2.407405 1.449722 13 C 5.018739 2.372205 4.138974 2.420093 2.916995 14 C 3.916894 4.080604 6.379935 2.823719 5.028443 15 C 1.749970 4.146382 7.839986 3.023241 4.307641 16 C 5.231483 1.352149 3.591915 3.738332 3.481543 17 C 6.260151 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261438 9.979455 4.399055 5.662360 19 C 6.538939 2.333992 2.345268 4.868624 4.520572 20 C 7.406452 4.111189 2.355565 4.136317 4.658345 21 C 5.961495 3.835143 6.096328 4.202548 1.341979 22 C 1.712089 6.011045 10.155305 5.138953 5.874704 23 C 7.499629 3.590308 1.341039 4.994356 4.997636 24 C 3.978994 7.641538 11.139099 5.197339 6.619301 25 C 7.073803 5.392248 6.615656 4.016513 2.090195 26 C 4.702538 8.726203 12.441091 6.559886 7.734957 27 C 4.976474 8.076633 11.085723 4.927077 6.716266 28 C 6.077493 10.003440 13.546876 7.484960 8.757176 29 C 6.294000 9.440143 12.307839 6.097691 7.868172 30 C 6.766619 10.329671 13.491598 7.290771 8.821352 31 C 8.191203 11.720470 14.751662 8.516554 10.059409 32 H 2.768309 2.329923 6.077220 3.305788 4.106429 33 H 3.272543 3.896493 7.442484 2.595914 2.072904 34 H 3.416593 2.314489 6.347778 3.355846 2.059476 35 H 4.387109 4.941328 6.929474 2.535733 5.195847 36 H 4.784288 3.885965 5.443341 3.114815 5.176260 37 H 3.821662 4.587193 7.067394 3.851741 5.940212 38 H 5.206633 4.606651 6.390865 0.977350 2.436211 39 H 6.469802 4.494366 4.497763 2.325277 3.850434 40 H 6.940890 2.570400 2.609880 5.841366 5.225281 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869978 3.462480 6.119772 4.877828 2.131624 43 H 2.446470 6.821239 11.114606 6.183103 6.698332 44 H 8.006787 6.393880 7.112852 4.610725 3.131517 45 H 4.433281 8.694695 12.675485 7.050994 7.968167 46 H 4.908833 7.464029 10.167079 4.009267 6.076342 47 H 6.775795 10.857085 14.537805 8.520379 9.655045 48 H 7.117699 9.921661 12.430361 6.258140 8.184108 6 7 8 9 10 6 N 0.000000 7 N 5.090239 0.000000 8 N 6.964239 2.254399 0.000000 9 N 7.613546 10.703657 12.696978 0.000000 10 C 3.234838 2.975870 4.497713 10.392816 0.000000 11 C 2.496690 4.453587 5.941467 10.053294 1.562213 12 C 3.588747 2.428883 3.608839 10.445519 1.547208 13 C 4.674941 3.425752 4.407557 11.835116 1.535057 14 C 3.025084 5.385344 7.024930 10.102394 2.553699 15 C 1.298968 4.888088 6.496037 8.873384 2.558503 16 C 5.524587 4.317595 4.691574 12.934761 2.577534 17 C 5.502848 3.704994 4.720976 12.228995 2.548756 18 C 1.377523 5.990198 7.759636 6.865595 4.443918 19 C 6.854946 5.239805 5.241080 14.231330 3.867771 20 C 6.838027 4.733846 5.264700 13.582219 3.844791 21 C 6.060440 2.199029 1.324460 12.290299 3.602469 22 C 2.315154 6.471040 7.945846 7.773984 4.816202 23 C 7.398527 5.388163 5.486577 14.502761 4.332895 24 C 2.454675 6.708627 8.609479 5.395591 5.555436 25 C 6.400052 1.323738 1.353564 11.740744 4.126173 26 C 3.744738 7.874805 9.663807 4.833288 6.839278 27 C 2.832082 6.534051 8.614567 4.833662 5.624635 28 C 4.879701 8.737859 10.593546 3.511325 7.940686 29 C 4.217397 7.546327 9.641921 3.511309 6.917362 30 C 5.073885 8.595389 10.588101 2.592014 7.979792 31 C 6.468530 9.728626 11.726609 1.163399 9.297903 32 H 3.329166 4.967445 6.097714 10.940796 2.143590 33 H 2.971103 2.732558 4.162030 9.472644 2.161034 34 H 4.073261 3.303456 3.919512 11.130283 2.194551 35 H 2.800208 5.292553 7.171690 9.324196 2.831203 36 H 4.064199 5.514766 6.981142 11.070514 2.769908 37 H 3.253506 6.388647 7.984477 10.137260 3.502509 38 H 3.791052 1.918970 4.050319 9.732397 1.934193 39 H 5.277272 3.548285 4.951695 11.529043 2.710643 40 H 7.586065 6.077388 5.799650 15.069931 4.730404 41 H 7.579705 5.307380 5.847975 13.991607 4.714263 42 H 6.414330 3.228223 2.153102 12.899566 4.011330 43 H 3.359212 7.329318 8.687055 7.745223 5.835012 44 H 7.101387 2.103291 2.150387 11.898658 4.960478 45 H 4.108449 8.273207 9.903744 5.634089 7.126624 46 H 2.452411 5.808207 7.969729 5.652280 4.850158 47 H 5.845862 9.678878 11.457182 3.494545 8.916802 48 H 4.846289 7.696622 9.852649 3.494774 7.247792 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911297 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814342 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458243 5.914249 4.279829 2.220949 19 C 4.438823 4.406865 2.451882 4.834031 5.829748 20 C 4.749062 4.804223 2.442711 4.686859 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439587 22 C 3.914446 4.587001 6.197629 4.757834 2.438891 23 C 5.074064 5.088469 2.797945 5.177824 6.532327 24 C 4.942240 5.582801 7.052458 5.333103 3.584987 25 C 5.643744 3.478775 4.235293 6.573621 6.148193 26 C 6.172395 6.711939 8.344798 6.612017 4.731269 27 C 5.224575 5.847258 7.072586 5.375643 4.124304 28 C 7.364727 7.843499 9.450377 7.687267 5.979220 29 C 6.587300 7.114809 8.343151 6.648636 5.509906 30 C 7.548363 8.024832 9.455171 7.708291 6.310055 31 C 8.922857 9.347728 10.754842 9.014311 7.720507 32 H 1.094245 2.814696 2.635136 2.150012 2.107542 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767853 1.089768 2.829550 4.236449 3.133507 35 H 2.167194 4.189390 3.538461 1.091014 2.749590 36 H 2.172194 4.240768 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750409 39 H 3.766741 3.870756 2.131121 3.653091 4.950882 40 H 5.147800 5.092094 3.427727 5.607342 6.468998 41 H 5.633702 5.710888 3.427738 5.396273 7.033531 42 H 5.098077 2.873367 3.931635 6.400638 5.626445 43 H 4.948403 5.464095 7.199067 5.798120 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359038 6.879047 8.609544 6.922035 4.861911 46 H 4.573177 5.258359 6.231659 4.612099 3.718024 47 H 8.303660 8.740467 10.432153 8.663689 6.875381 48 H 7.050525 7.552842 8.595001 6.975254 6.140498 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648124 6.824631 0.000000 19 C 1.385340 2.783735 8.007163 0.000000 20 C 2.759369 1.391798 8.159527 2.425654 0.000000 21 C 3.770289 4.299012 6.832948 4.530031 4.985245 22 C 6.664059 7.300775 1.373746 8.017093 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924216 7.806560 1.470228 9.274906 9.174915 25 C 4.906906 4.337295 7.253852 5.578286 5.069971 26 C 9.134336 9.162815 2.510949 10.499930 10.528423 27 C 8.129788 7.592938 2.482733 9.429864 8.963027 28 C 10.331747 10.158935 3.780363 11.689534 11.537145 29 C 9.451432 8.762193 3.762700 10.734374 10.121744 30 C 10.479809 9.985240 4.273612 11.801961 11.358466 31 C 11.825697 11.203401 5.702207 13.133294 12.566737 32 H 2.738179 3.859481 4.307832 3.970263 4.827057 33 H 4.139902 4.491908 3.634730 5.471532 5.748345 34 H 2.893780 4.122798 4.799497 4.169901 5.117261 35 H 4.547219 3.840705 4.099330 5.565012 4.988871 36 H 3.346740 3.011415 5.347138 4.128566 3.849931 37 H 4.530113 4.637499 4.293211 5.492590 5.581312 38 H 4.023045 2.901097 4.936317 5.077999 4.221680 39 H 3.352811 1.084089 6.617866 3.867765 2.148219 40 H 2.152991 3.867117 8.657953 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699275 4.790498 7.109233 4.386668 5.355543 43 H 7.582529 8.339967 2.220426 8.924874 9.593251 44 H 5.794320 4.888786 7.956049 6.362378 5.527998 45 H 9.254827 9.552122 2.745107 10.623690 10.892625 46 H 7.371387 6.637309 2.671093 8.625693 7.994837 47 H 11.260842 11.187172 4.655543 12.627790 12.564465 48 H 9.793139 8.846779 4.630079 11.020856 10.172431 21 22 23 24 25 21 C 0.000000 22 C 6.881903 0.000000 23 C 5.063878 8.855661 0.000000 24 C 7.827627 2.538461 9.809948 0.000000 25 C 2.090980 7.665358 5.625297 7.948201 0.000000 26 C 8.869126 3.026384 11.110371 1.403718 9.062860 27 C 7.996371 3.776909 9.773107 1.403218 7.763385 28 C 9.908409 4.409872 12.216128 2.425840 9.888821 29 C 9.132453 4.958868 11.008134 2.426748 8.707938 30 C 10.032682 5.218559 12.175433 2.803578 9.731590 31 C 11.259282 6.623475 13.446252 4.232192 10.808428 32 H 4.945082 4.212171 4.845079 5.688501 6.036411 33 H 3.200939 3.826933 6.131359 4.664282 3.871316 34 H 2.646437 4.615834 5.108658 6.064881 4.137499 35 H 6.403970 4.873250 5.722723 4.902773 6.523931 36 H 6.147265 5.781242 4.315745 6.398492 6.582058 37 H 7.005553 4.632303 5.935098 5.352398 7.591964 38 H 3.674879 5.668576 5.125127 5.630430 3.138569 39 H 4.680238 7.284713 3.372950 7.430685 4.273568 40 H 5.044403 8.517361 2.162736 9.989484 6.329239 41 H 5.767354 9.439578 2.145524 9.847000 5.532917 42 H 1.081130 6.952300 5.157141 8.219139 3.150568 43 H 7.618046 1.080610 9.826927 2.948441 8.470729 44 H 3.136696 8.482496 6.216927 8.509220 1.081487 45 H 9.018235 2.729621 11.352679 2.165551 9.438689 46 H 7.395872 4.042903 8.870596 2.147512 7.057215 47 H 10.758815 5.069038 13.205099 3.408739 10.799445 48 H 9.461247 5.900691 11.162488 3.409931 8.811467 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808405 6.143532 8.076901 7.522888 8.394713 33 H 5.737273 4.985736 6.842645 6.223844 7.057544 34 H 7.087436 6.532003 8.309353 7.839607 8.647177 35 H 6.243210 4.689244 7.183884 5.876886 7.031753 36 H 7.694175 6.366654 8.754327 7.608173 8.721868 37 H 6.515646 5.540838 7.612566 6.793006 7.738447 38 H 6.950302 5.295640 7.808284 6.372823 7.561284 39 H 8.816586 7.037919 9.704900 8.114787 9.397447 40 H 11.155676 10.252748 12.394144 11.584679 12.596352 41 H 11.226102 9.504230 12.161902 10.585115 11.875157 42 H 9.192554 8.548008 10.311995 9.739930 10.566401 43 H 2.918970 4.322939 4.254899 5.323129 5.299482 44 H 9.622538 8.174584 10.336507 8.997651 10.053752 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397701 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795050 0.000000 33 H 8.375647 3.252961 0.000000 34 H 10.008992 2.605515 1.778923 0.000000 35 H 8.273434 3.059628 4.266720 4.747886 0.000000 36 H 10.001511 2.495852 4.718874 4.526874 1.776025 37 H 9.047397 2.476031 4.855840 4.878031 1.774296 38 H 8.729648 4.034592 2.598106 3.460081 3.490687 39 H 10.546901 4.319928 4.529529 4.581903 3.540350 40 H 13.954418 4.494532 6.149403 4.651211 6.434440 41 H 13.020482 5.807071 6.601173 6.116757 5.550738 42 H 11.839118 4.907535 3.584445 2.546366 6.838151 43 H 6.633718 5.144526 4.666044 5.396512 5.930009 44 H 11.033625 6.968097 4.765887 5.189772 7.119255 45 H 4.581220 6.840293 5.920886 7.093354 6.713328 46 H 4.596591 5.578240 4.518528 6.038787 3.823278 47 H 2.676191 8.953784 7.720522 9.141062 8.206131 48 H 2.676153 8.052309 6.726694 8.371826 6.088256 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174315 4.711906 2.413977 0.000000 40 H 4.929037 6.135528 6.056554 4.951112 0.000000 41 H 4.523036 6.289802 4.769810 2.498563 4.300578 42 H 6.410175 7.181036 4.505611 5.348148 4.682226 43 H 6.816212 5.593058 6.662758 8.345198 9.357190 44 H 7.267649 8.338407 3.663386 4.659114 7.148413 45 H 8.007996 6.736602 7.464750 9.317926 11.190503 46 H 5.532226 4.920528 4.403411 6.025993 9.500980 47 H 9.741798 8.530491 8.831855 10.759914 13.294363 48 H 7.851302 7.199928 6.471377 8.093536 11.928983 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484700 7.616171 0.000000 44 H 5.801610 4.167719 9.289873 0.000000 45 H 11.662308 9.219350 2.255151 10.080871 0.000000 46 H 8.488831 8.010684 4.795831 7.443693 4.298394 47 H 13.211267 11.115111 4.702438 11.253929 2.452105 48 H 10.531214 10.157233 6.345182 8.983281 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8708471200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2050 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2612 2126. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000002 -0.000001583 -0.000001059 2 9 -0.000000037 -0.000000399 -0.000000397 3 9 -0.000000387 0.000001977 -0.000000065 4 8 -0.000000070 0.000000827 0.000000309 5 7 0.000000391 -0.000000125 0.000001348 6 7 -0.000000098 -0.000000410 -0.000000627 7 7 0.000000391 0.000000433 0.000001790 8 7 0.000000603 0.000000088 0.000002455 9 7 0.000000115 -0.000000544 0.000000057 10 6 -0.000000045 0.000000314 0.000000050 11 6 -0.000000221 -0.000000002 -0.000000795 12 6 0.000000231 -0.000000386 0.000000585 13 6 -0.000000135 0.000000751 0.000000012 14 6 -0.000000482 0.000000686 -0.000001317 15 6 -0.000000127 -0.000000569 -0.000000808 16 6 -0.000000132 0.000000395 -0.000000218 17 6 -0.000000238 0.000001561 0.000000204 18 6 0.000000021 -0.000001041 -0.000000719 19 6 -0.000000217 0.000000775 -0.000000235 20 6 -0.000000324 0.000001987 0.000000172 21 6 0.000000576 -0.000000341 0.000001716 22 6 0.000000082 -0.000001743 -0.000000950 23 6 -0.000000305 0.000001579 -0.000000037 24 6 0.000000028 -0.000000957 -0.000000548 25 6 0.000000581 0.000000518 0.000002394 26 6 0.000000101 -0.000001601 -0.000000655 27 6 -0.000000060 -0.000000219 -0.000000285 28 6 0.000000128 -0.000001504 -0.000000481 29 6 -0.000000052 -0.000000103 -0.000000135 30 6 0.000000084 -0.000000732 -0.000000244 31 6 0.000000165 -0.000000606 -0.000000105 32 1 -0.000000218 -0.000000320 -0.000001025 33 1 0.000000299 -0.000000662 0.000000637 34 1 0.000000257 -0.000000830 0.000000354 35 1 -0.000000489 0.000000999 -0.000001096 36 1 -0.000000568 0.000001090 -0.000001331 37 1 -0.000000603 0.000000451 -0.000001905 38 1 0.000000076 0.000000862 0.000000882 39 1 -0.000000249 0.000001868 0.000000361 40 1 -0.000000198 0.000000469 -0.000000415 41 1 -0.000000402 0.000002612 0.000000329 42 1 0.000000562 -0.000000783 0.000001542 43 1 0.000000162 -0.000002333 -0.000001029 44 1 0.000000595 0.000000954 0.000002877 45 1 0.000000165 -0.000002180 -0.000000896 46 1 -0.000000105 0.000000284 -0.000000186 47 1 0.000000220 -0.000001993 -0.000000595 48 1 -0.000000075 0.000000487 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002877 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000022 Search for a local minimum. Step number 83 out of a maximum of 288 All quantities 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 83 DE= 1.36D-11 DEPred=-2.20D-12 R=-6.20D+00 Trust test=-6.20D+00 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 ITU= 1 0 0 Eigenvalues --- 0.00102 0.00215 0.00287 0.00339 0.00503 Eigenvalues --- 0.00620 0.00935 0.01243 0.01498 0.01547 Eigenvalues --- 0.01768 0.01835 0.01958 0.02035 0.02052 Eigenvalues --- 0.02117 0.02125 0.02158 0.02168 0.02173 Eigenvalues --- 0.02185 0.02190 0.02201 0.02218 0.02231 Eigenvalues --- 0.02238 0.02263 0.02270 0.02284 0.02460 Eigenvalues --- 0.02500 0.02791 0.02924 0.04155 0.04591 Eigenvalues --- 0.04849 0.04941 0.05379 0.05474 0.05568 Eigenvalues --- 0.05616 0.05762 0.06370 0.06766 0.07241 Eigenvalues --- 0.07466 0.08522 0.08626 0.09592 0.12463 Eigenvalues --- 0.15248 0.15333 0.15786 0.15992 0.15997 Eigenvalues --- 0.16003 0.16004 0.16005 0.16005 0.16012 Eigenvalues --- 0.16016 0.16022 0.16066 0.16617 0.17693 Eigenvalues --- 0.18210 0.19919 0.20691 0.22050 0.22341 Eigenvalues --- 0.22960 0.23172 0.23423 0.23503 0.23562 Eigenvalues --- 0.23992 0.24246 0.24624 0.24827 0.24972 Eigenvalues --- 0.25048 0.25069 0.25259 0.25471 0.25806 Eigenvalues --- 0.26172 0.27458 0.28526 0.29643 0.30573 Eigenvalues --- 0.31774 0.32586 0.33746 0.34454 0.34474 Eigenvalues --- 0.34639 0.34716 0.34880 0.34981 0.35377 Eigenvalues --- 0.35417 0.35439 0.35463 0.35501 0.35559 Eigenvalues --- 0.35585 0.35726 0.35819 0.35869 0.35912 Eigenvalues --- 0.36063 0.41318 0.41712 0.42077 0.42243 Eigenvalues --- 0.43222 0.44173 0.45139 0.45203 0.46337 Eigenvalues --- 0.46549 0.47085 0.47213 0.47487 0.47773 Eigenvalues --- 0.47950 0.48138 0.48932 0.49369 0.51895 Eigenvalues --- 0.53512 0.54570 0.55173 0.56997 0.58437 Eigenvalues --- 0.61366 0.63648 1.25619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.35939313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02356480D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 -0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 -0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 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A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 -0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 -0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 0.00000 0.00000 0.00000 0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00001 -0.00001 3.13416 D5 -2.80321 -0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 -0.00000 0.00000 -0.00000 -0.00000 3.11056 D9 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 0.00000 0.00000 0.00000 0.00000 -0.98617 D11 1.10083 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-0.00000 3.13828 D30 -0.92512 0.00000 0.00000 0.00000 0.00000 -0.92512 D31 1.24543 -0.00000 0.00000 0.00000 0.00000 1.24543 D32 -2.98994 0.00000 0.00000 0.00000 0.00000 -2.98993 D33 -2.99523 0.00000 0.00000 0.00000 0.00000 -2.99522 D34 -0.82468 -0.00000 0.00000 0.00000 0.00000 -0.82468 D35 1.22314 0.00000 0.00000 0.00000 0.00000 1.22315 D36 1.17134 0.00000 0.00000 0.00000 0.00000 1.17134 D37 -2.94130 -0.00000 0.00000 0.00000 0.00000 -2.94130 D38 -0.89348 0.00000 0.00000 0.00000 0.00000 -0.89348 D39 1.15900 -0.00000 0.00000 -0.00000 -0.00000 1.15900 D40 -0.92547 0.00000 0.00000 -0.00000 -0.00000 -0.92547 D41 -3.02598 -0.00000 0.00000 -0.00000 -0.00000 -3.02598 D42 -3.07281 -0.00000 0.00000 -0.00000 -0.00000 -3.07281 D43 1.12590 0.00000 0.00000 -0.00000 -0.00000 1.12590 D44 -0.97461 -0.00000 0.00000 -0.00000 -0.00000 -0.97461 D45 -0.96650 -0.00000 0.00000 -0.00000 -0.00000 -0.96650 D46 -3.05097 -0.00000 0.00000 -0.00000 -0.00000 -3.05097 D47 1.13171 -0.00000 0.00000 -0.00000 -0.00000 1.13171 D48 -3.09828 0.00000 0.00000 0.00000 0.00000 -3.09827 D49 0.04798 0.00000 0.00000 0.00000 0.00000 0.04798 D50 1.12400 0.00000 0.00000 0.00000 0.00000 1.12400 D51 -2.01293 0.00000 0.00000 0.00000 0.00000 -2.01293 D52 -0.98888 -0.00000 0.00000 0.00000 0.00000 -0.98887 D53 2.15738 -0.00000 0.00000 0.00000 0.00000 2.15738 D54 1.12337 0.00000 0.00000 -0.00000 -0.00000 1.12337 D55 -0.97954 0.00000 0.00000 -0.00000 -0.00000 -0.97954 D56 -3.06759 0.00000 0.00000 -0.00000 -0.00000 -3.06759 D57 -1.07617 -0.00000 0.00000 -0.00000 -0.00000 -1.07617 D58 3.10410 -0.00000 0.00000 -0.00000 -0.00000 3.10410 D59 1.01605 -0.00000 0.00000 -0.00000 -0.00000 1.01605 D60 -3.12209 0.00000 0.00000 -0.00000 -0.00000 -3.12209 D61 1.05818 0.00000 0.00000 -0.00000 -0.00000 1.05818 D62 -1.02986 0.00000 0.00000 -0.00000 -0.00000 -1.02986 D63 1.92775 0.00000 0.00000 0.00002 0.00002 1.92777 D64 -1.24532 0.00000 0.00000 0.00001 0.00001 -1.24531 D65 -2.17289 0.00000 0.00000 0.00002 0.00002 -2.17287 D66 0.93722 0.00000 0.00000 0.00001 0.00001 0.93724 D67 -0.10994 0.00000 0.00000 0.00002 0.00002 -0.10992 D68 3.00018 0.00000 0.00000 0.00001 0.00001 3.00019 D69 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D70 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D71 3.13491 0.00000 0.00000 -0.00000 -0.00000 3.13491 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D74 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D75 0.00433 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 -3.12887 0.00000 0.00000 0.00000 0.00000 -3.12887 D77 -3.13788 0.00000 0.00000 0.00000 0.00000 -3.13788 D78 0.00365 0.00000 0.00000 0.00000 0.00000 0.00366 D79 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D80 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D81 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D83 3.13217 -0.00000 0.00000 -0.00000 -0.00000 3.13217 D84 -0.00792 -0.00000 0.00000 -0.00000 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0.00347 -0.00000 0.00000 0.00000 0.00000 0.00348 D104 -3.13266 0.00000 0.00000 0.00001 0.00001 -3.13265 D105 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D106 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D108 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13438 -0.00000 0.00000 -0.00001 -0.00001 3.13437 D112 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000347 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.657485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595308 2.560100 2 9 0 -3.572669 -1.272249 1.666719 3 9 0 -6.950208 -1.307322 -1.571066 4 8 0 -0.926173 0.488280 -1.189495 5 7 0 -2.337239 2.045234 0.855955 6 7 0 1.552295 -0.731094 0.280558 7 7 0 -2.056179 2.825214 -0.211361 8 7 0 -3.813779 3.660744 0.926640 9 7 0 8.536329 1.812229 -1.368953 10 6 0 -1.598767 -0.113593 -0.111401 11 6 0 -0.842051 -1.436834 0.230536 12 6 0 -1.565809 0.843145 1.104091 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675955 -2.318604 -1.010134 15 6 0 0.497081 -1.198522 0.876672 16 6 0 -3.964460 -0.998942 0.401765 17 6 0 -3.519976 -0.193057 -1.784363 18 6 0 2.634596 -0.650798 1.128937 19 6 0 -5.275870 -1.299027 0.071129 20 6 0 -4.827798 -0.476999 -2.166570 21 6 0 -3.386768 2.555519 1.518531 22 6 0 2.388950 -1.078355 2.411135 23 6 0 -5.685241 -1.026163 -1.225821 24 6 0 3.909275 -0.131163 0.612462 25 6 0 -2.971894 3.777369 -0.126814 26 6 0 5.071616 -0.109716 1.399181 27 6 0 3.974861 0.359459 -0.700554 28 6 0 6.261755 0.388684 0.895830 29 6 0 5.160097 0.859929 -1.215730 30 6 0 6.313194 0.878184 -0.418284 31 6 0 7.538588 1.392829 -0.942202 32 1 0 -1.464043 -1.965962 0.958905 33 1 0 -0.528800 1.131601 1.293850 34 1 0 -1.974402 0.369044 1.996208 35 1 0 -0.042108 -1.822175 -1.746414 36 1 0 -1.646870 -2.529402 -1.465633 37 1 0 -0.212391 -3.269225 -0.733903 38 1 0 -1.187104 1.430076 -1.201687 39 1 0 -2.826933 0.228597 -2.503492 40 1 0 -5.949627 -1.729858 0.802070 41 1 0 -5.179904 -0.279709 -3.172797 42 1 0 -3.793314 2.101924 2.411735 43 1 0 3.058313 -1.114288 3.258709 44 1 0 -3.024263 4.579911 -0.849863 45 1 0 5.054350 -0.489733 2.415193 46 1 0 3.078592 0.343238 -1.310223 47 1 0 7.153847 0.399473 1.512837 48 1 0 5.198787 1.238048 -2.231840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439097 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610431 4.273331 6.297522 0.000000 5 N 5.076688 3.631710 6.197544 2.932419 0.000000 6 N 2.562273 5.336624 8.720844 3.129015 4.813269 7 N 5.930689 4.755642 6.548143 2.773971 1.351491 8 N 7.158668 4.994024 6.384153 4.783390 2.189757 9 N 9.352237 12.859126 15.798901 9.556358 11.101305 10 C 3.861748 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369626 2.393664 3.840773 12 C 3.673157 2.969668 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916996 14 C 3.916886 4.080607 6.379937 2.823717 5.028443 15 C 1.749970 4.146381 7.839985 3.023243 4.307639 16 C 5.231487 1.352149 3.591915 3.738332 3.481544 17 C 6.260155 3.616268 3.612973 2.746981 3.657881 18 C 2.537916 6.261434 9.979455 4.399057 5.662354 19 C 6.538941 2.333991 2.345268 4.868624 4.520574 20 C 7.406454 4.111189 2.355565 4.136317 4.658347 21 C 5.961514 3.835144 6.096331 4.202548 1.341979 22 C 1.712090 6.011045 10.155306 5.138961 5.874714 23 C 7.499631 3.590307 1.341039 4.994356 4.997638 24 C 3.978994 7.641532 11.139098 5.197337 6.619285 25 C 7.073823 5.392248 6.615658 4.016512 2.090195 26 C 4.702538 8.726208 12.441096 6.559901 7.734988 27 C 4.976473 8.076612 11.085715 4.927047 6.716187 28 C 6.077492 10.003442 13.546881 7.484972 8.757194 29 C 6.293999 9.440122 12.307832 6.097663 7.868093 30 C 6.766618 10.329661 13.491597 7.290763 8.821320 31 C 8.191202 11.720459 14.751661 8.516545 10.059372 32 H 2.768308 2.329924 6.077217 3.305788 4.106430 33 H 3.272564 3.896494 7.442484 2.595914 2.072904 34 H 3.416609 2.314489 6.347778 3.355846 2.059477 35 H 4.387103 4.941331 6.929478 2.535732 5.195845 36 H 4.784281 3.885970 5.443344 3.114813 5.176261 37 H 3.821646 4.587197 7.067396 3.851739 5.940212 38 H 5.206647 4.606651 6.390865 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850436 40 H 6.940890 2.570399 2.609880 5.841366 5.225282 41 H 8.361934 5.195118 2.599135 4.755789 5.451325 42 H 5.869996 3.462481 6.119775 4.877828 2.131624 43 H 2.446471 6.821239 11.114606 6.183111 6.698342 44 H 8.006807 6.393880 7.112854 4.610724 3.131517 45 H 4.433280 8.694711 12.675493 7.051024 7.968242 46 H 4.908832 7.463997 10.167065 4.009209 6.076211 47 H 6.775794 10.857094 14.537812 8.520400 9.655089 48 H 7.117698 9.921632 12.430350 6.258096 8.183991 6 7 8 9 10 6 N 0.000000 7 N 5.090226 0.000000 8 N 6.964224 2.254399 0.000000 9 N 7.613547 10.703615 12.696925 0.000000 10 C 3.234832 2.975870 4.497713 10.392805 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588734 2.428883 3.608840 10.445489 1.547208 13 C 4.674937 3.425753 4.407558 11.835109 1.535057 14 C 3.025090 5.385343 7.024930 10.102410 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524583 4.317595 4.691575 12.934753 2.577534 17 C 5.502847 3.704996 4.720978 12.228991 2.548756 18 C 1.377523 5.990194 7.759630 6.865595 4.443917 19 C 6.854943 5.239807 5.241082 14.231323 3.867771 20 C 6.838025 4.733848 5.264702 13.582218 3.844791 21 C 6.060425 2.199029 1.324460 12.290252 3.602469 22 C 2.315154 6.471051 7.945857 7.773982 4.816207 23 C 7.398526 5.388165 5.486579 14.502758 4.332896 24 C 2.454675 6.708612 8.609461 5.395591 5.555431 25 C 6.400038 1.323738 1.353564 11.740693 4.126173 26 C 3.744735 7.874840 9.663845 4.833288 6.839289 27 C 2.832086 6.533965 8.614473 4.833662 5.624608 28 C 4.879700 8.737881 10.593569 3.511325 7.940693 29 C 4.217400 7.546240 9.641824 3.511309 6.917336 30 C 5.073885 8.595356 10.588062 2.592014 7.979783 31 C 6.468531 9.728587 11.726562 1.163399 9.297893 32 H 3.329167 4.967446 6.097715 10.940799 2.143590 33 H 2.971086 2.732558 4.162031 9.472609 2.161034 34 H 4.073248 3.303456 3.919512 11.130254 2.194551 35 H 2.800214 5.292551 7.171689 9.324213 2.831203 36 H 4.064204 5.514765 6.981144 11.070530 2.769908 37 H 3.253515 6.388646 7.984477 10.137285 3.502509 38 H 3.791045 1.918969 4.050318 9.732377 1.934193 39 H 5.277271 3.548287 4.951697 11.529041 2.710643 40 H 7.586062 6.077389 5.799652 15.069924 4.730404 41 H 7.579705 5.307382 5.847978 13.991608 4.714263 42 H 6.414316 3.228223 2.153102 12.899520 4.011330 43 H 3.359212 7.329330 8.687066 7.745218 5.835017 44 H 7.101374 2.103291 2.150387 11.898605 4.960478 45 H 4.108443 8.273287 9.903836 5.634089 7.126649 46 H 2.452419 5.808061 7.969578 5.652280 4.850109 47 H 5.845860 9.678928 11.457240 3.494545 8.916818 48 H 4.846294 7.696490 9.852502 3.494774 7.247754 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458238 5.914248 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834034 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587008 6.197632 4.757829 2.438891 23 C 5.074064 5.088470 2.797945 5.177826 6.532326 24 C 4.942240 5.582787 7.052454 5.333108 3.584987 25 C 5.643744 3.478775 4.235294 6.573620 6.148192 26 C 6.172392 6.711961 8.344807 6.612000 4.731267 27 C 5.224580 5.847197 7.072566 5.375681 4.124306 28 C 7.364726 7.843511 9.450383 7.687257 5.979219 29 C 6.587305 7.114750 8.343132 6.648672 5.509908 30 C 7.548364 8.024808 9.455165 7.708303 6.310055 31 C 8.922859 9.347701 10.754835 9.014326 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797431 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829551 4.236450 3.133505 35 H 2.167194 4.189388 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012734 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788215 3.750411 39 H 3.766740 3.870757 2.131121 3.653089 4.950883 40 H 5.147800 5.092094 3.427727 5.607345 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626443 43 H 4.948404 5.464103 7.199070 5.798116 3.498729 44 H 6.490803 4.461888 5.034047 7.289016 6.983629 45 H 6.359030 6.879103 8.609563 6.921995 4.861906 46 H 4.573186 5.258258 6.231626 4.612166 3.718028 47 H 8.303656 8.740499 10.432166 8.663667 6.875379 48 H 7.050532 7.552757 8.594973 6.975308 6.140502 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299014 6.832941 4.530033 4.985247 22 C 6.664060 7.300778 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274903 9.174914 25 C 4.906907 4.337297 7.253848 5.578287 5.069973 26 C 9.134343 9.162824 2.510949 10.499935 10.528431 27 C 8.129771 7.592924 2.482733 9.429851 8.963016 28 C 10.331750 10.158942 3.780362 11.689537 11.537152 29 C 9.451414 8.762180 3.762700 10.734361 10.121735 30 C 10.479802 9.985237 4.273612 11.801956 11.358465 31 C 11.825690 11.203397 5.702207 13.133288 12.566735 32 H 2.738178 3.859478 4.307831 3.970261 4.827054 33 H 4.139902 4.491909 3.634724 5.471533 5.748346 34 H 2.893780 4.122799 4.799490 4.169901 5.117262 35 H 4.547222 3.840707 4.099331 5.565016 4.988873 36 H 3.346745 3.011415 5.347139 4.128571 3.849931 37 H 4.530116 4.637499 4.293212 5.492593 5.581312 38 H 4.023045 2.901097 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790500 7.109225 4.386671 5.355546 43 H 7.582530 8.339971 2.220425 8.924874 9.593254 44 H 5.794320 4.888788 7.956045 6.362379 5.528000 45 H 9.254843 9.552138 2.745106 10.623701 10.892638 46 H 7.371358 6.637282 2.671094 8.625671 7.994818 47 H 11.260852 11.187186 4.655543 12.627798 12.564476 48 H 9.793114 8.846757 4.630079 11.020837 10.172416 21 22 23 24 25 21 C 0.000000 22 C 6.881912 0.000000 23 C 5.063881 8.855661 0.000000 24 C 7.827609 2.538461 9.809946 0.000000 25 C 2.090980 7.665370 5.625299 7.948184 0.000000 26 C 8.869159 3.026385 11.110377 1.403718 9.062899 27 C 7.996287 3.776907 9.773097 1.403218 7.763291 28 C 9.908427 4.409871 12.216133 2.425840 9.888845 29 C 9.132367 4.958865 11.008125 2.426748 8.707840 30 C 10.032646 5.218557 12.175430 2.803577 9.731552 31 C 11.259240 6.623473 13.446250 4.232192 10.808382 32 H 4.945083 4.212170 4.845077 5.688502 6.036411 33 H 3.200939 3.826943 6.131360 4.664265 3.871316 34 H 2.646437 4.615839 5.108659 6.064867 4.137499 35 H 6.403969 4.873246 5.722727 4.902779 6.523929 36 H 6.147267 5.781238 4.315748 6.398497 6.582058 37 H 7.005554 4.632295 5.935099 5.352407 7.591964 38 H 3.674878 5.668586 5.125127 5.630424 3.138568 39 H 4.680240 7.284718 3.372950 7.430685 4.273570 40 H 5.044405 8.517360 2.162736 9.989480 6.329240 41 H 5.767357 9.439581 2.145524 9.847000 5.532920 42 H 1.081130 6.952307 5.157144 8.219120 3.150568 43 H 7.618056 1.080610 9.826928 2.948439 8.470742 44 H 3.136696 8.482509 6.216929 8.509204 1.081487 45 H 9.018317 2.729624 11.352689 2.165551 9.438780 46 H 7.395736 4.042900 8.870578 2.147512 7.057060 47 H 10.758864 5.069039 13.205108 3.408739 10.799504 48 H 9.461119 5.900688 11.162472 3.409931 8.811317 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385880 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522894 8.394714 33 H 5.737300 4.985660 6.842658 6.223773 7.057514 34 H 7.087455 6.531948 8.309362 7.839553 8.647152 35 H 6.243193 4.689285 7.183874 5.876925 7.031767 36 H 7.694159 6.366688 8.754317 7.608207 8.721881 37 H 6.515617 5.540897 7.612548 6.793062 7.738467 38 H 6.950327 5.295587 7.808301 6.372773 7.561269 39 H 8.816597 7.037905 9.704909 8.114774 9.397445 40 H 11.155679 10.252735 12.394146 11.584666 12.596346 41 H 11.226109 9.504223 12.161909 10.585108 11.875158 42 H 9.192584 8.547928 10.312011 9.739848 10.566365 43 H 2.918972 4.322933 4.254899 5.323123 5.299478 44 H 9.622580 8.174487 10.336535 8.997548 10.053713 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375615 3.252962 0.000000 34 H 10.008965 2.605516 1.778923 0.000000 35 H 8.273450 3.059628 4.266716 4.747886 0.000000 36 H 10.001526 2.495851 4.718873 4.526876 1.776026 37 H 9.047420 2.476031 4.855838 4.878031 1.774296 38 H 8.729629 4.034592 2.598106 3.460081 3.490685 39 H 10.546900 4.319926 4.529530 4.581903 3.540351 40 H 13.954412 4.494531 6.149403 4.651211 6.434444 41 H 13.020484 5.807068 6.601174 6.116758 5.550740 42 H 11.839076 4.907537 3.584446 2.546366 6.838151 43 H 6.633714 5.144526 4.666054 5.396517 5.930006 44 H 11.033578 6.968098 4.765888 5.189772 7.119253 45 H 4.581221 6.840283 5.920954 7.093405 6.713290 46 H 4.596591 5.578251 4.518405 6.038700 3.823356 47 H 2.676191 8.953779 7.720559 9.141089 8.206109 48 H 2.676153 8.052318 6.726594 8.371750 6.088316 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174312 4.711904 2.413977 0.000000 40 H 4.929042 6.135531 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410178 7.181038 4.505611 5.348150 4.682229 43 H 6.816208 5.593050 6.662768 8.345203 9.357188 44 H 7.267648 8.338406 3.663385 4.659116 7.148414 45 H 8.007959 6.736538 7.464800 9.317944 11.190513 46 H 5.532287 4.920630 4.403312 6.025965 9.500960 47 H 9.741777 8.530454 8.831888 10.759929 13.294370 48 H 7.851354 7.200012 6.471297 8.093513 11.928965 41 42 43 44 45 41 H 0.000000 42 H 6.227504 0.000000 43 H 10.484703 7.616178 0.000000 44 H 5.801613 4.167719 9.289886 0.000000 45 H 11.662320 9.219429 2.255161 10.080966 0.000000 46 H 8.488816 8.010558 4.795825 7.443532 4.298394 47 H 13.211278 11.115156 4.702440 11.253992 2.452106 48 H 10.531202 10.157113 6.345174 8.983120 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8712042331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 846. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2428 694. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000002 -0.000001577 -0.000000997 2 9 -0.000000008 -0.000000373 -0.000000428 3 9 -0.000000427 0.000001971 -0.000000085 4 8 -0.000000126 0.000000852 0.000000309 5 7 0.000000215 -0.000000057 0.000001495 6 7 -0.000000158 -0.000000440 -0.000000638 7 7 0.000000444 0.000000401 0.000001703 8 7 0.000000598 -0.000000052 0.000002595 9 7 0.000000187 -0.000000541 0.000000025 10 6 -0.000000072 0.000000309 0.000000049 11 6 -0.000000298 0.000000052 -0.000000786 12 6 0.000000217 -0.000000429 0.000000552 13 6 -0.000000198 0.000000721 0.000000051 14 6 -0.000000465 0.000000668 -0.000001339 15 6 0.000000020 -0.000000562 -0.000000905 16 6 -0.000000061 0.000000429 -0.000000305 17 6 -0.000000168 0.000001567 0.000000309 18 6 -0.000000058 -0.000001047 -0.000000785 19 6 -0.000000179 0.000000778 -0.000000216 20 6 -0.000000295 0.000002011 0.000000116 21 6 0.000000601 -0.000000389 0.000001732 22 6 0.000000056 -0.000001762 -0.000000861 23 6 -0.000000334 0.000001553 0.000000024 24 6 0.000000075 -0.000000939 -0.000000522 25 6 0.000000641 0.000000588 0.000002310 26 6 0.000000148 -0.000001571 -0.000000662 27 6 -0.000000020 -0.000000213 -0.000000338 28 6 0.000000133 -0.000001395 -0.000000663 29 6 0.000000157 -0.000000131 -0.000000055 30 6 0.000000235 -0.000000689 -0.000000305 31 6 -0.000000273 -0.000000758 0.000000085 32 1 -0.000000195 -0.000000331 -0.000001016 33 1 0.000000303 -0.000000663 0.000000636 34 1 0.000000257 -0.000000828 0.000000348 35 1 -0.000000505 0.000000987 -0.000001064 36 1 -0.000000557 0.000001087 -0.000001331 37 1 -0.000000609 0.000000442 -0.000001912 38 1 0.000000104 0.000000887 0.000000858 39 1 -0.000000257 0.000001879 0.000000362 40 1 -0.000000198 0.000000464 -0.000000419 41 1 -0.000000413 0.000002617 0.000000312 42 1 0.000000588 -0.000000750 0.000001472 43 1 0.000000183 -0.000002341 -0.000001019 44 1 0.000000600 0.000000982 0.000002854 45 1 0.000000148 -0.000002119 -0.000000858 46 1 -0.000000112 0.000000242 -0.000000202 47 1 0.000000169 -0.000001959 -0.000000590 48 1 -0.000000087 0.000000426 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002854 RMS 0.000000896 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 0.000000058 Search for a local minimum. Step number 84 out of a maximum of 288 All quantities 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 84 DE= -6.18D-11 DEPred=-1.66D-11 R= 3.73D+00 Trust test= 3.73D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 ITU= 0 1 0 0 Eigenvalues --- 0.00107 0.00214 0.00297 0.00336 0.00503 Eigenvalues --- 0.00625 0.00939 0.01253 0.01497 0.01546 Eigenvalues --- 0.01770 0.01836 0.01959 0.02035 0.02052 Eigenvalues --- 0.02117 0.02125 0.02157 0.02168 0.02174 Eigenvalues --- 0.02185 0.02189 0.02201 0.02219 0.02231 Eigenvalues --- 0.02238 0.02263 0.02270 0.02284 0.02461 Eigenvalues --- 0.02499 0.02799 0.02924 0.04166 0.04577 Eigenvalues --- 0.04835 0.04942 0.05381 0.05466 0.05563 Eigenvalues --- 0.05615 0.05764 0.06388 0.06778 0.07243 Eigenvalues --- 0.07455 0.08536 0.08624 0.09597 0.12437 Eigenvalues --- 0.15167 0.15305 0.15784 0.15992 0.15997 Eigenvalues --- 0.16003 0.16003 0.16005 0.16005 0.16013 Eigenvalues --- 0.16016 0.16023 0.16062 0.16604 0.17694 Eigenvalues --- 0.18202 0.19886 0.20804 0.22046 0.22329 Eigenvalues --- 0.22956 0.23156 0.23454 0.23464 0.23527 Eigenvalues --- 0.23988 0.24243 0.24639 0.24807 0.24962 Eigenvalues --- 0.25041 0.25061 0.25248 0.25464 0.25806 Eigenvalues --- 0.26138 0.27437 0.28531 0.29629 0.30560 Eigenvalues --- 0.31781 0.32588 0.33744 0.34453 0.34476 Eigenvalues --- 0.34636 0.34702 0.34868 0.34975 0.35380 Eigenvalues --- 0.35417 0.35438 0.35463 0.35502 0.35560 Eigenvalues --- 0.35585 0.35731 0.35819 0.35868 0.35911 Eigenvalues --- 0.36057 0.41326 0.41744 0.42042 0.42245 Eigenvalues --- 0.43201 0.44156 0.45140 0.45201 0.46320 Eigenvalues --- 0.46550 0.47081 0.47209 0.47488 0.47777 Eigenvalues --- 0.47948 0.48138 0.48930 0.49426 0.51910 Eigenvalues --- 0.53522 0.54563 0.55173 0.56997 0.58436 Eigenvalues --- 0.61373 0.63676 1.25621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-6.44847886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33569 0.66431 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 -0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 0.00000 -0.00000 2.89342 R20 2.84563 0.00000 -0.00000 0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 -0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 -0.00000 0.00000 -0.00000 2.61725 R44 2.05015 0.00000 -0.00000 0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 -0.00000 0.00000 -0.00000 2.61893 R46 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 -0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 -0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 -0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 -0.00000 0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 -0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 -0.00000 0.00000 1.79177 A9 1.87413 0.00000 -0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 -0.00000 0.00000 1.90833 A14 1.92548 0.00000 -0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 -0.00000 0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 -0.00000 0.00000 1.89921 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 0.00000 -0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 -0.00000 0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 -0.00000 0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 -0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 -0.00000 0.00000 1.94563 A26 1.90543 0.00000 -0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 -0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 0.00000 1.92604 A31 1.93093 0.00000 -0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 0.00000 -0.00000 0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 -0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 -0.00000 0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 -0.00000 0.00000 2.10868 A38 2.19254 0.00000 -0.00000 0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 -0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 -0.00000 0.00000 0.00000 2.15832 A42 2.13449 -0.00000 -0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 -0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 0.00000 2.09197 A45 2.00005 0.00000 -0.00000 0.00000 -0.00000 2.00005 A46 2.07766 0.00000 -0.00000 0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 -0.00000 0.00000 2.20547 A48 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 -0.00000 0.00000 -0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 -0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 -0.00000 0.00000 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-0.00000 -3.13999 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.570757D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595298 2.560097 2 9 0 -3.572669 -1.272264 1.666710 3 9 0 -6.950204 -1.307320 -1.571080 4 8 0 -0.926175 0.488296 -1.189486 5 7 0 -2.337249 2.045230 0.855974 6 7 0 1.552299 -0.731093 0.280554 7 7 0 -2.056189 2.825219 -0.211336 8 7 0 -3.813795 3.660734 0.926669 9 7 0 8.536341 1.812196 -1.368966 10 6 0 -1.598769 -0.113587 -0.111398 11 6 0 -0.842049 -1.436829 0.230530 12 6 0 -1.565815 0.843141 1.104101 13 6 0 -3.049142 -0.441382 -0.492668 14 6 0 -0.675950 -2.318591 -1.010146 15 6 0 0.497082 -1.198518 0.876666 16 6 0 -3.964459 -0.998948 0.401757 17 6 0 -3.519975 -0.193043 -1.784363 18 6 0 2.634598 -0.650792 1.128934 19 6 0 -5.275867 -1.299034 0.071118 20 6 0 -4.827796 -0.476985 -2.166574 21 6 0 -3.386782 2.555505 1.518551 22 6 0 2.388949 -1.078345 2.411133 23 6 0 -5.685238 -1.026160 -1.225831 24 6 0 3.909278 -0.131163 0.612458 25 6 0 -2.971908 3.777371 -0.126782 26 6 0 5.071603 -0.109658 1.399199 27 6 0 3.974882 0.359395 -0.700580 28 6 0 6.261745 0.388734 0.895845 29 6 0 5.160120 0.859856 -1.215759 30 6 0 6.313202 0.878167 -0.418292 31 6 0 7.538599 1.392804 -0.942213 32 1 0 -1.464039 -1.965964 0.958895 33 1 0 -0.528807 1.131599 1.293864 34 1 0 -1.974408 0.369031 1.996214 35 1 0 -0.042105 -1.822155 -1.746423 36 1 0 -1.646865 -2.529387 -1.465647 37 1 0 -0.212385 -3.269212 -0.733922 38 1 0 -1.187108 1.430092 -1.201671 39 1 0 -2.826932 0.228620 -2.503488 40 1 0 -5.949624 -1.729873 0.802054 41 1 0 -5.179902 -0.279688 -3.172800 42 1 0 -3.793328 2.101901 2.411751 43 1 0 3.058310 -1.114280 3.258708 44 1 0 -3.024278 4.579918 -0.849824 45 1 0 5.054323 -0.489619 2.415232 46 1 0 3.078624 0.343131 -1.310266 47 1 0 7.153825 0.399569 1.512870 48 1 0 5.198823 1.237924 -2.231887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076675 3.631710 6.197542 2.932419 0.000000 6 N 2.562273 5.336627 8.720845 3.129018 4.813279 7 N 5.930675 4.755642 6.548142 2.773972 1.351491 8 N 7.158654 4.994023 6.384150 4.783390 2.189757 9 N 9.352238 12.859134 15.798902 9.556366 11.101335 10 C 3.861742 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673145 2.969668 6.385352 2.407405 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916891 4.080604 6.379935 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023241 4.307640 16 C 5.231484 1.352149 3.591915 3.738331 3.481543 17 C 6.260152 3.616268 3.612973 2.746981 3.657879 18 C 2.537916 6.261436 9.979455 4.399056 5.662359 19 C 6.538939 2.333992 2.345268 4.868624 4.520572 20 C 7.406452 4.111189 2.355565 4.136317 4.658345 21 C 5.961501 3.835143 6.096328 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138956 5.874707 23 C 7.499629 3.590307 1.341039 4.994355 4.997637 24 C 3.978994 7.641536 11.139099 5.197339 6.619296 25 C 7.073808 5.392248 6.615657 4.016513 2.090195 26 C 4.702538 8.726205 12.441093 6.559891 7.734968 27 C 4.976474 8.076626 11.085721 4.927068 6.716241 28 C 6.077493 10.003441 13.546878 7.484965 8.757184 29 C 6.294000 9.440136 12.307838 6.097683 7.868147 30 C 6.766619 10.329667 13.491598 7.290769 8.821343 31 C 8.191202 11.720466 14.751663 8.516552 10.059399 32 H 2.768309 2.329923 6.077219 3.305788 4.106429 33 H 3.272549 3.896493 7.442484 2.595914 2.072904 34 H 3.416597 2.314489 6.347778 3.355846 2.059476 35 H 4.387107 4.941329 6.929475 2.535733 5.195847 36 H 4.784286 3.885966 5.443341 3.114815 5.176260 37 H 3.821657 4.587194 7.067395 3.851741 5.940212 38 H 5.206637 4.606651 6.390866 0.977350 2.436211 39 H 6.469804 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451323 42 H 5.869983 3.462480 6.119771 4.877827 2.131624 43 H 2.446470 6.821239 11.114606 6.183106 6.698335 44 H 8.006793 6.393881 7.112853 4.610724 3.131517 45 H 4.433281 8.694700 12.675488 7.051004 7.968192 46 H 4.908833 7.464019 10.167075 4.009249 6.076300 47 H 6.775795 10.857088 14.537807 8.520387 9.655061 48 H 7.117699 9.921652 12.430358 6.258126 8.184071 6 7 8 9 10 6 N 0.000000 7 N 5.090235 0.000000 8 N 6.964235 2.254399 0.000000 9 N 7.613546 10.703646 12.696964 0.000000 10 C 3.234836 2.975870 4.497713 10.392813 0.000000 11 C 2.496691 4.453587 5.941467 10.053295 1.562213 12 C 3.588743 2.428883 3.608839 10.445511 1.547208 13 C 4.674940 3.425753 4.407557 11.835115 1.535057 14 C 3.025086 5.385344 7.024930 10.102399 2.553699 15 C 1.298968 4.888088 6.496036 8.873384 2.558503 16 C 5.524586 4.317595 4.691574 12.934759 2.577534 17 C 5.502848 3.704995 4.720976 12.228994 2.548756 18 C 1.377523 5.990197 7.759635 6.865595 4.443918 19 C 6.854945 5.239806 5.241080 14.231328 3.867771 20 C 6.838026 4.733847 5.264700 13.582219 3.844791 21 C 6.060436 2.199029 1.324460 12.290286 3.602469 22 C 2.315154 6.471043 7.945849 7.773983 4.816203 23 C 7.398527 5.388164 5.486577 14.502761 4.332895 24 C 2.454675 6.708623 8.609475 5.395591 5.555434 25 C 6.400048 1.323738 1.353564 11.740730 4.126173 26 C 3.744737 7.874817 9.663821 4.833288 6.839282 27 C 2.832083 6.534024 8.614538 4.833662 5.624627 28 C 4.879701 8.737868 10.593556 3.511325 7.940689 29 C 4.217398 7.546300 9.641891 3.511309 6.917354 30 C 5.073885 8.595380 10.588091 2.592014 7.979790 31 C 6.468531 9.728615 11.726596 1.163399 9.297900 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971098 2.732558 4.162030 9.472634 2.161034 34 H 4.073257 3.303456 3.919512 11.130275 2.194551 35 H 2.800210 5.292553 7.171690 9.324201 2.831203 36 H 4.064201 5.514766 6.981142 11.070519 2.769908 37 H 3.253509 6.388647 7.984477 10.137268 3.502509 38 H 3.791050 1.918970 4.050318 9.732392 1.934193 39 H 5.277272 3.548286 4.951695 11.529043 2.710643 40 H 7.586064 6.077389 5.799650 15.069929 4.730404 41 H 7.579705 5.307381 5.847975 13.991609 4.714263 42 H 6.414326 3.228223 2.153102 12.899554 4.011329 43 H 3.359212 7.329321 8.687058 7.745221 5.835014 44 H 7.101384 2.103291 2.150387 11.898644 4.960478 45 H 4.108447 8.273234 9.903775 5.634089 7.126632 46 H 2.452414 5.808160 7.969680 5.652280 4.850142 47 H 5.845861 9.678896 11.457203 3.494545 8.916808 48 H 4.846291 7.696580 9.852602 3.494774 7.247780 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829748 20 C 4.749061 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439587 22 C 3.914446 4.587003 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177824 6.532326 24 C 4.942240 5.582797 7.052457 5.333104 3.584987 25 C 5.643744 3.478775 4.235293 6.573621 6.148193 26 C 6.172394 6.711947 8.344801 6.612012 4.731268 27 C 5.224577 5.847239 7.072580 5.375656 4.124305 28 C 7.364727 7.843504 9.450380 7.687264 5.979220 29 C 6.587302 7.114790 8.343145 6.648648 5.509907 30 C 7.548363 8.024825 9.455170 7.708295 6.310055 31 C 8.922858 9.347721 10.754840 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538461 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607342 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400638 5.626444 43 H 4.948404 5.464097 7.199068 5.798119 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359035 6.879066 8.609550 6.922022 4.861910 46 H 4.573181 5.258326 6.231649 4.612121 3.718025 47 H 8.303658 8.740479 10.432158 8.663682 6.875381 48 H 7.050527 7.552815 8.594992 6.975272 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770289 4.299011 6.832946 4.530031 4.985245 22 C 6.664059 7.300776 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274905 9.174915 25 C 4.906907 4.337296 7.253851 5.578286 5.069972 26 C 9.134339 9.162818 2.510949 10.499931 10.528426 27 C 8.129783 7.592934 2.482733 9.429860 8.963024 28 C 10.331748 10.158938 3.780363 11.689535 11.537148 29 C 9.451426 8.762189 3.762700 10.734370 10.121742 30 C 10.479807 9.985240 4.273612 11.801960 11.358466 31 C 11.825695 11.203400 5.702207 13.133293 12.566737 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139902 4.491908 3.634729 5.471532 5.748345 34 H 2.893780 4.122798 4.799495 4.169900 5.117261 35 H 4.547219 3.840706 4.099330 5.565013 4.988872 36 H 3.346742 3.011415 5.347139 4.128567 3.849931 37 H 4.530113 4.637499 4.293211 5.492590 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699274 4.790497 7.109231 4.386667 5.355543 43 H 7.582529 8.339968 2.220425 8.924874 9.593252 44 H 5.794320 4.888787 7.956048 6.362379 5.527999 45 H 9.254832 9.552127 2.745107 10.623693 10.892629 46 H 7.371378 6.637301 2.671093 8.625686 7.994831 47 H 11.260846 11.187177 4.655543 12.627793 12.564469 48 H 9.793131 8.846773 4.630079 11.020850 10.172427 21 22 23 24 25 21 C 0.000000 22 C 6.881906 0.000000 23 C 5.063878 8.855661 0.000000 24 C 7.827622 2.538461 9.809947 0.000000 25 C 2.090980 7.665362 5.625298 7.948196 0.000000 26 C 8.869138 3.026384 11.110373 1.403718 9.062874 27 C 7.996345 3.776908 9.773104 1.403218 7.763356 28 C 9.908417 4.409871 12.216130 2.425840 9.888830 29 C 9.132427 4.958867 11.008132 2.426748 8.707907 30 C 10.032672 5.218558 12.175433 2.803578 9.731579 31 C 11.259271 6.623474 13.446252 4.232192 10.808415 32 H 4.945082 4.212170 4.845078 5.688501 6.036411 33 H 3.200939 3.826936 6.131359 4.664277 3.871316 34 H 2.646437 4.615835 5.108658 6.064877 4.137499 35 H 6.403970 4.873249 5.722725 4.902775 6.523931 36 H 6.147266 5.781241 4.315746 6.398494 6.582058 37 H 7.005553 4.632301 5.935098 5.352401 7.591964 38 H 3.674878 5.668579 5.125128 5.630429 3.138569 39 H 4.680238 7.284715 3.372950 7.430686 4.273568 40 H 5.044403 8.517360 2.162736 9.989483 6.329239 41 H 5.767354 9.439579 2.145524 9.847000 5.532918 42 H 1.081130 6.952302 5.157140 8.219134 3.150568 43 H 7.618049 1.080610 9.826927 2.948440 8.470733 44 H 3.136696 8.482500 6.216929 8.509216 1.081487 45 H 9.018263 2.729622 11.352682 2.165551 9.438720 46 H 7.395829 4.042902 8.870590 2.147512 7.057165 47 H 10.758833 5.069038 13.205102 3.408739 10.799466 48 H 9.461206 5.900690 11.162483 3.409931 8.811419 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143534 8.076900 7.522890 8.394713 33 H 5.737283 4.985712 6.842650 6.223822 7.057535 34 H 7.087443 6.531986 8.309357 7.839590 8.647170 35 H 6.243204 4.689257 7.183880 5.876899 7.031757 36 H 7.694170 6.366665 8.754324 7.608184 8.721872 37 H 6.515636 5.540858 7.612560 6.793025 7.738454 38 H 6.950311 5.295623 7.808291 6.372807 7.561280 39 H 8.816590 7.037915 9.704903 8.114784 9.397447 40 H 11.155677 10.252744 12.394145 11.584675 12.596350 41 H 11.226105 9.504228 12.161905 10.585113 11.875158 42 H 9.192565 8.547983 10.312002 9.739905 10.566391 43 H 2.918970 4.322937 4.254899 5.323126 5.299481 44 H 9.622553 8.174554 10.336518 8.997619 10.053742 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375638 3.252961 0.000000 34 H 10.008984 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266719 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526874 1.776025 37 H 9.047404 2.476030 4.855840 4.878031 1.774296 38 H 8.729643 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319928 4.529529 4.581903 3.540351 40 H 13.954416 4.494531 6.149403 4.651211 6.434441 41 H 13.020484 5.807070 6.601174 6.116758 5.550739 42 H 11.839107 4.907535 3.584446 2.546366 6.838151 43 H 6.633717 5.144526 4.666047 5.396513 5.930008 44 H 11.033612 6.968098 4.765887 5.189772 7.119255 45 H 4.581220 6.840289 5.920909 7.093372 6.713315 46 H 4.596591 5.578243 4.518488 6.038759 3.823304 47 H 2.676191 8.953782 7.720536 9.141072 8.206123 48 H 2.676153 8.052312 6.726662 8.371802 6.088275 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174314 4.711906 2.413977 0.000000 40 H 4.929038 6.135528 6.056555 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410175 7.181036 4.505611 5.348148 4.682226 43 H 6.816211 5.593056 6.662761 8.345200 9.357189 44 H 7.267649 8.338407 3.663386 4.659115 7.148414 45 H 8.007983 6.736580 7.464766 9.317932 11.190506 46 H 5.532247 4.920562 4.403379 6.025984 9.500974 47 H 9.741791 8.530479 8.831867 10.759919 13.294366 48 H 7.851319 7.199955 6.471352 8.093529 11.928978 41 42 43 44 45 41 H 0.000000 42 H 6.227500 0.000000 43 H 10.484701 7.616173 0.000000 44 H 5.801612 4.167719 9.289876 0.000000 45 H 11.662312 9.219377 2.255154 10.080903 0.000000 46 H 8.488827 8.010643 4.795829 7.443641 4.298394 47 H 13.211271 11.115128 4.702439 11.253952 2.452105 48 H 10.531211 10.157196 6.345179 8.983230 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709591854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3511 2965. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3193 2875. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001559 -0.000001106 2 9 -0.000000034 -0.000000399 -0.000000394 3 9 -0.000000355 0.000001981 -0.000000052 4 8 -0.000000069 0.000000835 0.000000298 5 7 0.000000597 -0.000000166 0.000001154 6 7 -0.000000069 -0.000000376 -0.000000660 7 7 0.000000277 0.000000445 0.000001878 8 7 0.000000641 0.000000243 0.000002270 9 7 0.000000131 -0.000000531 0.000000052 10 6 0.000000003 0.000000336 0.000000048 11 6 -0.000000168 -0.000000002 -0.000000770 12 6 0.000000190 -0.000000323 0.000000599 13 6 -0.000000092 0.000000773 0.000000001 14 6 -0.000000486 0.000000672 -0.000001305 15 6 -0.000000217 -0.000000628 -0.000000756 16 6 -0.000000167 0.000000348 -0.000000122 17 6 -0.000000322 0.000001567 0.000000098 18 6 0.000000092 -0.000001069 -0.000000605 19 6 -0.000000253 0.000000780 -0.000000274 20 6 -0.000000331 0.000001968 0.000000225 21 6 0.000000545 -0.000000376 0.000001793 22 6 0.000000074 -0.000001727 -0.000001003 23 6 -0.000000284 0.000001607 -0.000000098 24 6 -0.000000046 -0.000000968 -0.000000587 25 6 0.000000571 0.000000451 0.000002469 26 6 0.000000120 -0.000001601 -0.000000671 27 6 -0.000000020 -0.000000201 -0.000000271 28 6 0.000000160 -0.000001500 -0.000000500 29 6 -0.000000066 -0.000000103 -0.000000126 30 6 0.000000061 -0.000000747 -0.000000228 31 6 0.000000125 -0.000000627 -0.000000087 32 1 -0.000000232 -0.000000318 -0.000001033 33 1 0.000000291 -0.000000665 0.000000634 34 1 0.000000246 -0.000000852 0.000000378 35 1 -0.000000477 0.000001014 -0.000001114 36 1 -0.000000582 0.000001090 -0.000001338 37 1 -0.000000604 0.000000453 -0.000001904 38 1 0.000000074 0.000000855 0.000000890 39 1 -0.000000241 0.000001864 0.000000377 40 1 -0.000000198 0.000000467 -0.000000406 41 1 -0.000000387 0.000002609 0.000000353 42 1 0.000000521 -0.000000829 0.000001635 43 1 0.000000148 -0.000002331 -0.000001043 44 1 0.000000598 0.000000934 0.000002895 45 1 0.000000172 -0.000002177 -0.000000882 46 1 -0.000000102 0.000000285 -0.000000195 47 1 0.000000208 -0.000001987 -0.000000607 48 1 -0.000000065 0.000000484 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002895 RMS 0.000000897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000035 Search for a local minimum. Step number 85 out of a maximum of 288 All quantities 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 85 DE= 5.91D-12 DEPred=-3.57D-11 R=-1.66D-01 Trust test=-1.66D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 ITU= 1 0 1 0 0 Eigenvalues --- 0.00103 0.00208 0.00290 0.00340 0.00504 Eigenvalues --- 0.00621 0.00935 0.01241 0.01498 0.01547 Eigenvalues --- 0.01768 0.01836 0.01959 0.02035 0.02053 Eigenvalues --- 0.02117 0.02125 0.02158 0.02168 0.02172 Eigenvalues --- 0.02185 0.02190 0.02201 0.02219 0.02231 Eigenvalues --- 0.02239 0.02263 0.02270 0.02285 0.02459 Eigenvalues --- 0.02500 0.02794 0.02923 0.04153 0.04598 Eigenvalues --- 0.04855 0.04940 0.05383 0.05475 0.05569 Eigenvalues --- 0.05621 0.05764 0.06374 0.06759 0.07241 Eigenvalues --- 0.07465 0.08518 0.08630 0.09592 0.12481 Eigenvalues --- 0.15271 0.15322 0.15786 0.15992 0.15997 Eigenvalues --- 0.16003 0.16003 0.16005 0.16005 0.16012 Eigenvalues --- 0.16016 0.16022 0.16070 0.16617 0.17692 Eigenvalues --- 0.18248 0.19928 0.20646 0.22049 0.22341 Eigenvalues --- 0.22961 0.23174 0.23414 0.23500 0.23556 Eigenvalues --- 0.23994 0.24254 0.24619 0.24823 0.24975 Eigenvalues --- 0.25050 0.25076 0.25251 0.25475 0.25806 Eigenvalues --- 0.26185 0.27462 0.28536 0.29646 0.30591 Eigenvalues --- 0.31759 0.32608 0.33746 0.34454 0.34474 Eigenvalues --- 0.34637 0.34714 0.34882 0.34987 0.35377 Eigenvalues --- 0.35417 0.35438 0.35463 0.35501 0.35558 Eigenvalues --- 0.35585 0.35725 0.35819 0.35872 0.35911 Eigenvalues --- 0.36071 0.41327 0.41727 0.42088 0.42243 Eigenvalues --- 0.43230 0.44212 0.45139 0.45208 0.46368 Eigenvalues --- 0.46549 0.47088 0.47212 0.47486 0.47770 Eigenvalues --- 0.47952 0.48138 0.48927 0.49417 0.51885 Eigenvalues --- 0.53519 0.54573 0.55176 0.56998 0.58434 Eigenvalues --- 0.61369 0.63642 1.25620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.91295446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65516 0.34484 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 0.00000 3.23538 R3 2.55519 0.00000 -0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 -0.00000 0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 -0.00000 0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 -0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 0.00000 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3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 -0.00000 0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 -0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.515102D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595304 2.560097 2 9 0 -3.572668 -1.272258 1.666713 3 9 0 -6.950206 -1.307320 -1.571073 4 8 0 -0.926174 0.488290 -1.189490 5 7 0 -2.337244 2.045231 0.855966 6 7 0 1.552297 -0.731094 0.280555 7 7 0 -2.056184 2.825216 -0.211346 8 7 0 -3.813786 3.660739 0.926659 9 7 0 8.536335 1.812210 -1.368960 10 6 0 -1.598768 -0.113590 -0.111400 11 6 0 -0.842050 -1.436831 0.230532 12 6 0 -1.565812 0.843142 1.104097 13 6 0 -3.049142 -0.441384 -0.492667 14 6 0 -0.675953 -2.318596 -1.010142 15 6 0 0.497081 -1.198521 0.876668 16 6 0 -3.964459 -0.998946 0.401760 17 6 0 -3.519976 -0.193048 -1.784363 18 6 0 2.634597 -0.650795 1.128935 19 6 0 -5.275868 -1.299031 0.071122 20 6 0 -4.827797 -0.476990 -2.166572 21 6 0 -3.386775 2.555511 1.518544 22 6 0 2.388949 -1.078350 2.411133 23 6 0 -5.685240 -1.026160 -1.225826 24 6 0 3.909276 -0.131163 0.612460 25 6 0 -2.971901 3.777370 -0.126794 26 6 0 5.071607 -0.109678 1.399193 27 6 0 3.974874 0.359418 -0.700571 28 6 0 6.261747 0.388718 0.895840 29 6 0 5.160111 0.859883 -1.215749 30 6 0 6.313198 0.878175 -0.418288 31 6 0 7.538594 1.392815 -0.942208 32 1 0 -1.464041 -1.965964 0.958898 33 1 0 -0.528804 1.131598 1.293859 34 1 0 -1.974406 0.369035 1.996211 35 1 0 -0.042107 -1.822164 -1.746420 36 1 0 -1.646868 -2.529393 -1.465643 37 1 0 -0.212388 -3.269218 -0.733916 38 1 0 -1.187106 1.430085 -1.201678 39 1 0 -2.826933 0.228611 -2.503490 40 1 0 -5.949625 -1.729867 0.802060 41 1 0 -5.179903 -0.279696 -3.172798 42 1 0 -3.793320 2.101911 2.411746 43 1 0 3.058311 -1.114285 3.258708 44 1 0 -3.024270 4.579916 -0.849839 45 1 0 5.054332 -0.489658 2.415219 46 1 0 3.078612 0.343168 -1.310251 47 1 0 7.153832 0.399537 1.512859 48 1 0 5.198810 1.237969 -2.231870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610427 4.273331 6.297522 0.000000 5 N 5.076680 3.631710 6.197543 2.932418 0.000000 6 N 2.562273 5.336625 8.720845 3.129017 4.813275 7 N 5.930681 4.755641 6.548142 2.773971 1.351490 8 N 7.158659 4.994024 6.384153 4.783390 2.189757 9 N 9.352237 12.859130 15.798902 9.556362 11.101321 10 C 3.861744 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673150 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916889 4.080605 6.379936 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231485 1.352149 3.591915 3.738332 3.481544 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261435 9.979455 4.399056 5.662356 19 C 6.538940 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961506 3.835144 6.096331 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138958 5.874709 23 C 7.499630 3.590308 1.341039 4.994355 4.997637 24 C 3.978994 7.641534 11.139099 5.197338 6.619290 25 C 7.073814 5.392248 6.615658 4.016513 2.090195 26 C 4.702538 8.726205 12.441094 6.559895 7.734973 27 C 4.976473 8.076620 11.085719 4.927060 6.716220 28 C 6.077493 10.003440 13.546879 7.484967 8.757185 29 C 6.293999 9.440130 12.307836 6.097675 7.868126 30 C 6.766618 10.329664 13.491598 7.290767 8.821333 31 C 8.191202 11.720462 14.751662 8.516549 10.059387 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272555 3.896493 7.442484 2.595914 2.072904 34 H 3.416602 2.314488 6.347777 3.355846 2.059476 35 H 4.387105 4.941330 6.929477 2.535733 5.195846 36 H 4.784284 3.885968 5.443342 3.114814 5.176260 37 H 3.821653 4.587195 7.067395 3.851740 5.940212 38 H 5.206641 4.606651 6.390866 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869988 3.462482 6.119774 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183108 6.698337 44 H 8.006798 6.393881 7.112854 4.610724 3.131517 45 H 4.433281 8.694703 12.675489 7.051011 7.968208 46 H 4.908832 7.464010 10.167071 4.009234 6.076267 47 H 6.775795 10.857089 14.537809 8.520391 9.655068 48 H 7.117699 9.921644 12.430355 6.258115 8.184040 6 7 8 9 10 6 N 0.000000 7 N 5.090231 0.000000 8 N 6.964230 2.254399 0.000000 9 N 7.613546 10.703632 12.696945 0.000000 10 C 3.234834 2.975869 4.497713 10.392809 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588739 2.428883 3.608840 10.445501 1.547208 13 C 4.674939 3.425753 4.407559 11.835112 1.535057 14 C 3.025088 5.385343 7.024930 10.102404 2.553699 15 C 1.298968 4.888088 6.496036 8.873384 2.558503 16 C 5.524585 4.317595 4.691576 12.934756 2.577534 17 C 5.502848 3.704995 4.720978 12.228993 2.548756 18 C 1.377523 5.990195 7.759632 6.865595 4.443917 19 C 6.854944 5.239806 5.241082 14.231326 3.867771 20 C 6.838026 4.733847 5.264702 13.582218 3.844791 21 C 6.060431 2.199029 1.324460 12.290270 3.602469 22 C 2.315154 6.471046 7.945851 7.773982 4.816204 23 C 7.398526 5.388164 5.486580 14.502760 4.332895 24 C 2.454675 6.708618 8.609467 5.395591 5.555433 25 C 6.400043 1.323738 1.353564 11.740713 4.126173 26 C 3.744736 7.874823 9.663826 4.833288 6.839284 27 C 2.832084 6.534001 8.614512 4.833661 5.624619 28 C 4.879700 8.737870 10.593557 3.511325 7.940689 29 C 4.217399 7.546276 9.641864 3.511309 6.917347 30 C 5.073885 8.595369 10.588076 2.592014 7.979786 31 C 6.468531 9.728602 11.726580 1.163399 9.297897 32 H 3.329166 4.967445 6.097715 10.940797 2.143590 33 H 2.971092 2.732558 4.162030 9.472623 2.161034 34 H 4.073253 3.303456 3.919512 11.130265 2.194551 35 H 2.800212 5.292552 7.171690 9.324206 2.831203 36 H 4.064202 5.514765 6.981144 11.070523 2.769908 37 H 3.253512 6.388646 7.984478 10.137276 3.502509 38 H 3.791048 1.918969 4.050318 9.732385 1.934193 39 H 5.277272 3.548286 4.951697 11.529042 2.710643 40 H 7.586063 6.077389 5.799652 15.069927 4.730404 41 H 7.579705 5.307381 5.847978 13.991609 4.714263 42 H 6.414322 3.228223 2.153102 12.899538 4.011330 43 H 3.359212 7.329325 8.687060 7.745220 5.835015 44 H 7.101379 2.103291 2.150387 11.898625 4.960478 45 H 4.108446 8.273251 9.903794 5.634089 7.126638 46 H 2.452415 5.808123 7.969642 5.652280 4.850130 47 H 5.845861 9.678905 11.457212 3.494545 8.916811 48 H 4.846292 7.696545 9.852563 3.494774 7.247770 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587005 6.197630 4.757831 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582792 7.052456 5.333106 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711950 8.344803 6.612008 4.731268 27 C 5.224578 5.847223 7.072575 5.375665 4.124305 28 C 7.364726 7.843504 9.450380 7.687262 5.979220 29 C 6.587303 7.114774 8.343140 6.648657 5.509907 30 C 7.548364 8.024817 9.455168 7.708299 6.310055 31 C 8.922858 9.347712 10.754838 9.014320 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870757 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626444 43 H 4.948404 5.464099 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359034 6.879077 8.609554 6.922013 4.861909 46 H 4.573182 5.258301 6.231641 4.612138 3.718026 47 H 8.303658 8.740484 10.432160 8.663677 6.875380 48 H 7.050529 7.552792 8.594985 6.975285 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299013 6.832943 4.530033 4.985247 22 C 6.664059 7.300777 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806559 1.470228 9.274904 9.174915 25 C 4.906907 4.337297 7.253849 5.578287 5.069973 26 C 9.134339 9.162820 2.510949 10.499932 10.528428 27 C 8.129778 7.592931 2.482733 9.429856 8.963021 28 C 10.331748 10.158939 3.780363 11.689535 11.537149 29 C 9.451421 8.762186 3.762700 10.734366 10.121739 30 C 10.479805 9.985239 4.273612 11.801958 11.358466 31 C 11.825692 11.203399 5.702207 13.133290 12.566736 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634726 5.471532 5.748345 34 H 2.893779 4.122798 4.799492 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790500 7.109228 4.386670 5.355546 43 H 7.582529 8.339969 2.220425 8.924874 9.593253 44 H 5.794321 4.888788 7.956045 6.362380 5.528000 45 H 9.254835 9.552131 2.745106 10.623696 10.892632 46 H 7.371371 6.637294 2.671093 8.625680 7.994827 47 H 11.260847 11.187180 4.655543 12.627794 12.564471 48 H 9.793125 8.846767 4.630079 11.020845 10.172423 21 22 23 24 25 21 C 0.000000 22 C 6.881907 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827615 2.538461 9.809947 0.000000 25 C 2.090980 7.665364 5.625299 7.948190 0.000000 26 C 8.869143 3.026384 11.110374 1.403718 9.062880 27 C 7.996322 3.776908 9.773102 1.403218 7.763330 28 C 9.908417 4.409872 12.216131 2.425840 9.888832 29 C 9.132402 4.958867 11.008129 2.426748 8.707880 30 C 10.032659 5.218558 12.175431 2.803577 9.731566 31 C 11.259256 6.623473 13.446251 4.232192 10.808399 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826938 6.131359 4.664271 3.871316 34 H 2.646437 4.615837 5.108658 6.064872 4.137499 35 H 6.403970 4.873248 5.722726 4.902777 6.523930 36 H 6.147267 5.781240 4.315747 6.398496 6.582058 37 H 7.005554 4.632299 5.935099 5.352404 7.591964 38 H 3.674878 5.668582 5.125128 5.630426 3.138569 39 H 4.680240 7.284716 3.372950 7.430686 4.273569 40 H 5.044405 8.517359 2.162736 9.989481 6.329240 41 H 5.767356 9.439580 2.145524 9.847001 5.532920 42 H 1.081130 6.952303 5.157143 8.219127 3.150568 43 H 7.618051 1.080610 9.826927 2.948440 8.470736 44 H 3.136696 8.482503 6.216930 8.509209 1.081487 45 H 9.018279 2.729623 11.352684 2.165551 9.438738 46 H 7.395794 4.042901 8.870586 2.147512 7.057126 47 H 10.758840 5.069039 13.205104 3.408739 10.799476 48 H 9.461172 5.900689 11.162479 3.409931 8.811380 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452758 1.428615 32 H 6.808403 6.143535 8.076899 7.522891 8.394714 33 H 5.737287 4.985692 6.842651 6.223802 7.057526 34 H 7.087446 6.531971 8.309357 7.839576 8.647162 35 H 6.243201 4.689268 7.183879 5.876909 7.031761 36 H 7.694167 6.366674 8.754322 7.608193 8.721876 37 H 6.515631 5.540873 7.612557 6.793040 7.738460 38 H 6.950316 5.295609 7.808293 6.372794 7.561275 39 H 8.816592 7.037912 9.704905 8.114780 9.397446 40 H 11.155677 10.252741 12.394144 11.584671 12.596348 41 H 11.226107 9.504226 12.161906 10.585112 11.875158 42 H 9.192569 8.547961 10.312002 9.739882 10.566378 43 H 2.918971 4.322935 4.254899 5.323125 5.299480 44 H 9.622560 8.174528 10.336520 8.997591 10.053728 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375627 3.252961 0.000000 34 H 10.008975 2.605515 1.778923 0.000000 35 H 8.273444 3.059628 4.266718 4.747886 0.000000 36 H 10.001520 2.495852 4.718873 4.526875 1.776025 37 H 9.047412 2.476030 4.855839 4.878031 1.774296 38 H 8.729637 4.034592 2.598106 3.460081 3.490687 39 H 10.546901 4.319927 4.529530 4.581903 3.540352 40 H 13.954414 4.494531 6.149403 4.651210 6.434442 41 H 13.020484 5.807069 6.601174 6.116757 5.550740 42 H 11.839092 4.907537 3.584445 2.546366 6.838152 43 H 6.633716 5.144526 4.666049 5.396514 5.930007 44 H 11.033596 6.968098 4.765887 5.189772 7.119254 45 H 4.581220 6.840287 5.920923 7.093382 6.713307 46 H 4.596591 5.578246 4.518458 6.038737 3.823322 47 H 2.676191 8.953781 7.720542 9.141076 8.206119 48 H 2.676153 8.052314 6.726636 8.371782 6.088290 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929040 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410178 7.181038 4.505611 5.348150 4.682229 43 H 6.816210 5.593054 6.662764 8.345201 9.357188 44 H 7.267649 8.338407 3.663385 4.659115 7.148415 45 H 8.007976 6.736567 7.464778 9.317936 11.190508 46 H 5.532261 4.920587 4.403355 6.025978 9.500969 47 H 9.741787 8.530472 8.831873 10.759923 13.294366 48 H 7.851332 7.199976 6.471331 8.093524 11.928972 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484702 7.616174 0.000000 44 H 5.801613 4.167719 9.289880 0.000000 45 H 11.662315 9.219392 2.255157 10.080922 0.000000 46 H 8.488824 8.010612 4.795827 7.443600 4.298394 47 H 13.211274 11.115134 4.702439 11.253962 2.452105 48 H 10.531208 10.157164 6.345177 8.983188 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710812335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2240 2053. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2531 2037. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001595 -0.000001016 2 9 -0.000000043 -0.000000392 -0.000000431 3 9 -0.000000412 0.000001970 -0.000000074 4 8 -0.000000063 0.000000818 0.000000319 5 7 0.000000366 -0.000000121 0.000001384 6 7 -0.000000070 -0.000000411 -0.000000607 7 7 0.000000419 0.000000423 0.000001769 8 7 0.000000669 0.000000041 0.000002422 9 7 0.000000074 -0.000000563 0.000000076 10 6 -0.000000069 0.000000297 0.000000029 11 6 -0.000000239 0.000000002 -0.000000784 12 6 0.000000227 -0.000000375 0.000000575 13 6 -0.000000170 0.000000744 0.000000014 14 6 -0.000000488 0.000000676 -0.000001318 15 6 -0.000000057 -0.000000548 -0.000000838 16 6 -0.000000102 0.000000401 -0.000000226 17 6 -0.000000206 0.000001564 0.000000244 18 6 -0.000000036 -0.000001040 -0.000000782 19 6 -0.000000188 0.000000777 -0.000000218 20 6 -0.000000318 0.000001994 0.000000162 21 6 0.000000551 -0.000000357 0.000001753 22 6 0.000000093 -0.000001730 -0.000000951 23 6 -0.000000310 0.000001576 -0.000000029 24 6 0.000000026 -0.000000958 -0.000000542 25 6 0.000000520 0.000000573 0.000002417 26 6 0.000000062 -0.000001593 -0.000000683 27 6 -0.000000064 -0.000000243 -0.000000242 28 6 0.000000117 -0.000001530 -0.000000384 29 6 -0.000000137 -0.000000122 -0.000000194 30 6 0.000000005 -0.000000774 -0.000000202 31 6 0.000000343 -0.000000531 -0.000000182 32 1 -0.000000215 -0.000000321 -0.000001030 33 1 0.000000305 -0.000000656 0.000000641 34 1 0.000000255 -0.000000830 0.000000353 35 1 -0.000000486 0.000001004 -0.000001098 36 1 -0.000000563 0.000001093 -0.000001329 37 1 -0.000000604 0.000000453 -0.000001905 38 1 0.000000075 0.000000872 0.000000879 39 1 -0.000000254 0.000001869 0.000000369 40 1 -0.000000204 0.000000464 -0.000000417 41 1 -0.000000406 0.000002616 0.000000324 42 1 0.000000575 -0.000000776 0.000001522 43 1 0.000000161 -0.000002338 -0.000001019 44 1 0.000000607 0.000000951 0.000002872 45 1 0.000000169 -0.000002144 -0.000000888 46 1 -0.000000084 0.000000262 -0.000000198 47 1 0.000000231 -0.000001956 -0.000000596 48 1 -0.000000044 0.000000466 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002872 RMS 0.000000895 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 0.000000025 Search for a local minimum. Step number 86 out of a maximum of 288 All quantities 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 86 DE= 4.96D-11 DEPred=-7.52D-12 R=-6.60D+00 Trust test=-6.60D+00 RLast= 3.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 0 1 0 1 0 0 Eigenvalues --- 0.00108 0.00219 0.00285 0.00336 0.00504 Eigenvalues --- 0.00624 0.00940 0.01250 0.01498 0.01546 Eigenvalues --- 0.01769 0.01837 0.01958 0.02035 0.02052 Eigenvalues --- 0.02117 0.02125 0.02157 0.02168 0.02173 Eigenvalues --- 0.02185 0.02190 0.02201 0.02219 0.02231 Eigenvalues --- 0.02239 0.02263 0.02270 0.02284 0.02460 Eigenvalues --- 0.02499 0.02798 0.02925 0.04166 0.04579 Eigenvalues --- 0.04840 0.04940 0.05380 0.05465 0.05563 Eigenvalues --- 0.05613 0.05765 0.06372 0.06781 0.07245 Eigenvalues --- 0.07461 0.08531 0.08623 0.09597 0.12441 Eigenvalues --- 0.15189 0.15303 0.15784 0.15993 0.15997 Eigenvalues --- 0.16003 0.16004 0.16005 0.16005 0.16012 Eigenvalues --- 0.16016 0.16022 0.16058 0.16609 0.17697 Eigenvalues --- 0.18209 0.19905 0.20743 0.22046 0.22326 Eigenvalues --- 0.22958 0.23161 0.23425 0.23468 0.23528 Eigenvalues --- 0.23992 0.24241 0.24630 0.24816 0.24969 Eigenvalues --- 0.25045 0.25066 0.25241 0.25470 0.25806 Eigenvalues --- 0.26110 0.27439 0.28530 0.29613 0.30587 Eigenvalues --- 0.31782 0.32612 0.33746 0.34453 0.34475 Eigenvalues --- 0.34635 0.34706 0.34859 0.34973 0.35380 Eigenvalues --- 0.35417 0.35439 0.35465 0.35502 0.35559 Eigenvalues --- 0.35585 0.35728 0.35819 0.35868 0.35914 Eigenvalues --- 0.36054 0.41327 0.41726 0.42074 0.42244 Eigenvalues --- 0.43219 0.44174 0.45142 0.45203 0.46356 Eigenvalues --- 0.46549 0.47087 0.47206 0.47490 0.47775 Eigenvalues --- 0.47951 0.48138 0.48935 0.49433 0.51894 Eigenvalues --- 0.53530 0.54560 0.55169 0.56996 0.58430 Eigenvalues --- 0.61365 0.63669 1.25619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-8.28447486D-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= 1.07598536D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 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2.10571 A59 2.25449 0.00000 0.00000 0.00000 0.00000 2.25449 A60 2.06900 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 -0.00000 0.00000 0.00000 0.00000 2.12519 A64 2.08611 -0.00000 0.00000 -0.00000 -0.00000 2.08611 A65 2.07189 0.00000 0.00000 -0.00000 -0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10173 -0.00000 0.00000 0.00000 0.00000 2.10173 A71 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A72 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A73 2.07413 -0.00000 0.00000 -0.00000 -0.00000 2.07413 A74 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A75 2.09136 -0.00000 0.00000 0.00000 0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.10084 D12 -3.12433 -0.00000 0.00000 0.00000 0.00000 -3.12433 D13 2.11781 -0.00000 0.00000 0.00000 0.00000 2.11781 D14 -2.07837 0.00000 0.00000 0.00000 0.00000 -2.07837 D15 -0.02035 -0.00000 0.00000 0.00000 0.00000 -0.02035 D16 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D17 -3.13893 0.00000 0.00000 -0.00000 -0.00000 -3.13893 D18 -3.11163 -0.00000 0.00000 -0.00000 -0.00000 -3.11163 D19 0.03714 -0.00000 0.00000 -0.00000 -0.00000 0.03714 D20 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D21 -3.11987 -0.00000 0.00000 -0.00000 -0.00000 -3.11987 D22 0.00455 -0.00000 0.00000 0.00000 0.00000 0.00455 D23 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13389 D24 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00561 D25 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D26 0.00736 -0.00000 0.00000 0.00000 0.00000 0.00736 D27 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D29 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D30 -0.92512 -0.00000 0.00000 -0.00000 -0.00000 -0.92512 D31 1.24543 -0.00000 0.00000 -0.00000 -0.00000 1.24543 D32 -2.98993 -0.00000 0.00000 -0.00000 -0.00000 -2.98994 D33 -2.99522 -0.00000 0.00000 -0.00000 -0.00000 -2.99523 D34 -0.82468 0.00000 0.00000 -0.00000 -0.00000 -0.82468 D35 1.22314 -0.00000 0.00000 -0.00000 -0.00000 1.22314 D36 1.17134 -0.00000 0.00000 -0.00000 -0.00000 1.17134 D37 -2.94130 0.00000 0.00000 -0.00000 -0.00000 -2.94130 D38 -0.89348 -0.00000 0.00000 -0.00000 -0.00000 -0.89348 D39 1.15900 0.00000 0.00000 0.00000 0.00000 1.15900 D40 -0.92547 -0.00000 0.00000 0.00000 0.00000 -0.92547 D41 -3.02598 0.00000 0.00000 0.00000 0.00000 -3.02598 D42 -3.07281 0.00000 0.00000 0.00000 0.00000 -3.07281 D43 1.12590 -0.00000 0.00000 0.00000 0.00000 1.12590 D44 -0.97461 0.00000 0.00000 0.00000 0.00000 -0.97461 D45 -0.96650 0.00000 0.00000 0.00000 0.00000 -0.96650 D46 -3.05097 -0.00000 0.00000 0.00000 0.00000 -3.05097 D47 1.13171 0.00000 0.00000 0.00000 0.00000 1.13171 D48 -3.09828 -0.00000 0.00000 -0.00000 -0.00000 -3.09828 D49 0.04798 -0.00000 0.00000 -0.00000 -0.00000 0.04798 D50 1.12400 -0.00000 0.00000 -0.00000 -0.00000 1.12400 D51 -2.01293 -0.00000 0.00000 -0.00000 -0.00000 -2.01293 D52 -0.98887 0.00000 0.00000 -0.00000 -0.00000 -0.98887 D53 2.15738 0.00000 0.00000 -0.00000 -0.00000 2.15738 D54 1.12337 -0.00000 0.00000 0.00000 0.00000 1.12337 D55 -0.97954 -0.00000 0.00000 0.00000 0.00000 -0.97954 D56 -3.06759 -0.00000 0.00000 0.00000 0.00000 -3.06759 D57 -1.07617 0.00000 0.00000 0.00000 0.00000 -1.07617 D58 3.10410 0.00000 0.00000 0.00000 0.00000 3.10410 D59 1.01605 0.00000 0.00000 0.00000 0.00000 1.01605 D60 -3.12209 -0.00000 0.00000 0.00000 0.00000 -3.12209 D61 1.05818 -0.00000 0.00000 0.00000 0.00000 1.05818 D62 -1.02986 -0.00000 0.00000 0.00000 0.00000 -1.02986 D63 1.92776 -0.00000 0.00000 -0.00001 -0.00001 1.92775 D64 -1.24531 -0.00000 0.00000 -0.00001 -0.00001 -1.24533 D65 -2.17288 -0.00000 0.00000 -0.00001 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3.13217 D84 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D85 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D86 -3.13714 -0.00000 0.00000 -0.00001 -0.00001 -3.13715 D87 3.13896 0.00000 0.00000 0.00000 0.00000 3.13897 D88 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D89 -3.06417 -0.00000 0.00000 -0.00004 -0.00004 -3.06422 D90 0.07828 -0.00000 0.00000 -0.00004 -0.00004 0.07823 D91 0.08099 -0.00000 0.00000 -0.00005 -0.00005 0.08094 D92 -3.05975 -0.00000 0.00000 -0.00005 -0.00005 -3.05980 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D95 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D96 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D101 -3.13727 -0.00000 0.00000 -0.00000 -0.00000 -3.13727 D102 0.00979 -0.00000 0.00000 -0.00001 -0.00001 0.00979 D103 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 0.00000 -0.00001 -0.00001 -3.13266 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14085 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 0.00000 0.00000 0.00000 0.00000 3.13438 D112 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 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 0.000034 0.000004 NO Predicted change in Energy=-6.914106D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595289 2.560096 2 9 0 -3.572669 -1.272273 1.666703 3 9 0 -6.950201 -1.307321 -1.571091 4 8 0 -0.926175 0.488306 -1.189480 5 7 0 -2.337257 2.045227 0.855985 6 7 0 1.552300 -0.731093 0.280551 7 7 0 -2.056199 2.825221 -0.211321 8 7 0 -3.813802 3.660730 0.926690 9 7 0 8.536349 1.812175 -1.368975 10 6 0 -1.598770 -0.113584 -0.111397 11 6 0 -0.842047 -1.436826 0.230527 12 6 0 -1.565820 0.843139 1.104107 13 6 0 -3.049142 -0.441379 -0.492670 14 6 0 -0.675948 -2.318582 -1.010153 15 6 0 0.497083 -1.198515 0.876664 16 6 0 -3.964458 -0.998952 0.401752 17 6 0 -3.519973 -0.193035 -1.784364 18 6 0 2.634598 -0.650789 1.128933 19 6 0 -5.275866 -1.299039 0.071109 20 6 0 -4.827793 -0.476978 -2.166578 21 6 0 -3.386788 2.555499 1.518567 22 6 0 2.388947 -1.078336 2.411133 23 6 0 -5.685236 -1.026159 -1.225839 24 6 0 3.909279 -0.131162 0.612456 25 6 0 -2.971918 3.777372 -0.126762 26 6 0 5.071596 -0.109624 1.399209 27 6 0 3.974894 0.359357 -0.700596 28 6 0 6.261739 0.388762 0.895853 29 6 0 5.160134 0.859813 -1.215777 30 6 0 6.313207 0.878157 -0.418298 31 6 0 7.538605 1.392788 -0.942221 32 1 0 -1.464037 -1.965964 0.958890 33 1 0 -0.528813 1.131598 1.293874 34 1 0 -1.974413 0.369024 1.996217 35 1 0 -0.042103 -1.822143 -1.746427 36 1 0 -1.646862 -2.529378 -1.465655 37 1 0 -0.212381 -3.269205 -0.733933 38 1 0 -1.187112 1.430101 -1.201662 39 1 0 -2.826931 0.228633 -2.503486 40 1 0 -5.949623 -1.729884 0.802042 41 1 0 -5.179898 -0.279677 -3.172803 42 1 0 -3.793332 2.101891 2.411766 43 1 0 3.058308 -1.114271 3.258708 44 1 0 -3.024289 4.579923 -0.849800 45 1 0 5.054307 -0.489553 2.415254 46 1 0 3.078643 0.343068 -1.310291 47 1 0 7.153812 0.399623 1.512888 48 1 0 5.198845 1.237851 -2.231916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610419 4.273330 6.297522 0.000000 5 N 5.076665 3.631709 6.197542 2.932419 0.000000 6 N 2.562273 5.336629 8.720845 3.129020 4.813287 7 N 5.930667 4.755640 6.548139 2.773972 1.351490 8 N 7.158643 4.994024 6.384155 4.783392 2.189757 9 N 9.352238 12.859140 15.798903 9.556371 11.101354 10 C 3.861738 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673137 2.969667 6.385351 2.407405 1.449722 13 C 5.018738 2.372205 4.138974 2.420093 2.916995 14 C 3.916895 4.080602 6.379933 2.823720 5.028444 15 C 1.749970 4.146382 7.839986 3.023240 4.307641 16 C 5.231483 1.352148 3.591915 3.738331 3.481543 17 C 6.260150 3.616268 3.612973 2.746980 3.657879 18 C 2.537916 6.261438 9.979455 4.399055 5.662362 19 C 6.538939 2.333992 2.345268 4.868624 4.520572 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961491 3.835144 6.096332 4.202549 1.341979 22 C 1.712089 6.011045 10.155305 5.138951 5.874703 23 C 7.499629 3.590308 1.341039 4.994355 4.997636 24 C 3.978994 7.641539 11.139099 5.197340 6.619304 25 C 7.073799 5.392247 6.615657 4.016514 2.090194 26 C 4.702538 8.726203 12.441091 6.559885 7.734958 27 C 4.976474 8.076635 11.085723 4.927080 6.716274 28 C 6.077493 10.003441 13.546876 7.484961 8.757179 29 C 6.294000 9.440145 12.307840 6.097694 7.868181 30 C 6.766619 10.329672 13.491598 7.290773 8.821359 31 C 8.191203 11.720472 14.751663 8.516557 10.059417 32 H 2.768309 2.329922 6.077220 3.305788 4.106429 33 H 3.272538 3.896493 7.442483 2.595914 2.072904 34 H 3.416590 2.314488 6.347777 3.355846 2.059476 35 H 4.387110 4.941327 6.929473 2.535735 5.195848 36 H 4.784289 3.885964 5.443339 3.114816 5.176260 37 H 3.821665 4.587192 7.067393 3.851742 5.940212 38 H 5.206631 4.606650 6.390864 0.977350 2.436211 39 H 6.469801 4.494366 4.497763 2.325277 3.850434 40 H 6.940890 2.570400 2.609880 5.841365 5.225281 41 H 8.361931 5.195118 2.599136 4.755789 5.451323 42 H 5.869973 3.462483 6.119778 4.877829 2.131624 43 H 2.446470 6.821239 11.114606 6.183101 6.698330 44 H 8.006783 6.393880 7.112853 4.610726 3.131517 45 H 4.433280 8.694694 12.675484 7.050992 7.968164 46 H 4.908833 7.464032 10.167079 4.009272 6.076353 47 H 6.775794 10.857085 14.537804 8.520379 9.655046 48 H 7.117699 9.921664 12.430362 6.258144 8.184120 6 7 8 9 10 6 N 0.000000 7 N 5.090243 0.000000 8 N 6.964242 2.254399 0.000000 9 N 7.613546 10.703668 12.696987 0.000000 10 C 3.234839 2.975869 4.497715 10.392819 0.000000 11 C 2.496690 4.453587 5.941468 10.053295 1.562213 12 C 3.588750 2.428883 3.608839 10.445525 1.547208 13 C 4.674941 3.425751 4.407561 11.835118 1.535057 14 C 3.025083 5.385344 7.024932 10.102392 2.553700 15 C 1.298968 4.888089 6.496037 8.873385 2.558503 16 C 5.524587 4.317593 4.691577 12.934763 2.577534 17 C 5.502848 3.704993 4.720981 12.228996 2.548756 18 C 1.377523 5.990200 7.759637 6.865595 4.443918 19 C 6.854946 5.239804 5.241084 14.231331 3.867771 20 C 6.838026 4.733845 5.264705 13.582220 3.844791 21 C 6.060442 2.199029 1.324460 12.290306 3.602470 22 C 2.315154 6.471039 7.945843 7.773984 4.816201 23 C 7.398527 5.388162 5.486581 14.502762 4.332895 24 C 2.454674 6.708632 8.609482 5.395592 5.555437 25 C 6.400055 1.323738 1.353564 11.740754 4.126173 26 C 3.744737 7.874807 9.663806 4.833288 6.839278 27 C 2.832082 6.534061 8.614575 4.833662 5.624638 28 C 4.879701 8.737863 10.593548 3.511325 7.940686 29 C 4.217397 7.546338 9.641931 3.511309 6.917365 30 C 5.073885 8.595397 10.588108 2.592014 7.979794 31 C 6.468531 9.728635 11.726617 1.163399 9.297906 32 H 3.329166 4.967445 6.097715 10.940796 2.143591 33 H 2.971106 2.732559 4.162029 9.472651 2.161034 34 H 4.073264 3.303456 3.919512 11.130289 2.194551 35 H 2.800206 5.292554 7.171692 9.324194 2.831203 36 H 4.064198 5.514766 6.981145 11.070512 2.769908 37 H 3.253504 6.388647 7.984479 10.137257 3.502509 38 H 3.791054 1.918971 4.050320 9.732403 1.934193 39 H 5.277272 3.548284 4.951699 11.529044 2.710643 40 H 7.586065 6.077387 5.799653 15.069933 4.730403 41 H 7.579705 5.307378 5.847980 13.991608 4.714263 42 H 6.414333 3.228223 2.153102 12.899573 4.011331 43 H 3.359212 7.329316 8.687050 7.745223 5.835011 44 H 7.101391 2.103291 2.150387 11.898670 4.960479 45 H 4.108449 8.273205 9.903739 5.634089 7.126623 46 H 2.452411 5.808220 7.969741 5.652281 4.850162 47 H 5.845862 9.678880 11.457182 3.494545 8.916803 48 H 4.846289 7.696636 9.852662 3.494775 7.247796 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069809 0.000000 15 C 1.505840 2.911297 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814341 4.491182 17 C 3.574645 3.638082 1.397080 3.633983 4.922276 18 C 3.675874 4.458245 5.914250 4.279829 2.220949 19 C 4.438823 4.406864 2.451882 4.834029 5.829748 20 C 4.749062 4.804223 2.442711 4.686859 6.175455 21 C 4.906466 2.533748 3.624963 6.123703 5.439588 22 C 3.914446 4.587000 6.197628 4.757834 2.438891 23 C 5.074064 5.088468 2.797945 5.177822 6.532327 24 C 4.942240 5.582804 7.052458 5.333102 3.584987 25 C 5.643745 3.478775 4.235294 6.573623 6.148193 26 C 6.172395 6.711939 8.344798 6.612018 4.731269 27 C 5.224575 5.847265 7.072587 5.375641 4.124304 28 C 7.364727 7.843501 9.450377 7.687267 5.979220 29 C 6.587300 7.114816 8.343153 6.648633 5.509906 30 C 7.548363 8.024837 9.455173 7.708289 6.310055 31 C 8.922858 9.347734 10.754844 9.014309 7.720507 32 H 1.094245 2.814695 2.635136 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767853 1.089768 2.829550 4.236449 3.133508 35 H 2.167193 4.189390 3.538460 1.091014 2.749589 36 H 2.172195 4.240768 2.696818 1.092974 3.442986 37 H 2.164318 4.703356 4.012732 1.093103 2.717557 38 H 3.223275 2.409257 2.733544 3.788217 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950882 40 H 5.147799 5.092093 3.427726 5.607340 6.468998 41 H 5.633702 5.710888 3.427738 5.396273 7.033531 42 H 5.098078 2.873367 3.931639 6.400640 5.626445 43 H 4.948403 5.464093 7.199067 5.798121 3.498729 44 H 6.490805 4.461888 5.034048 7.289019 6.983630 45 H 6.359037 6.879045 8.609543 6.922036 4.861911 46 H 4.573177 5.258367 6.231662 4.612095 3.718024 47 H 8.303660 8.740469 10.432153 8.663689 6.875381 48 H 7.050525 7.552850 8.595003 6.975250 6.140498 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648124 6.824631 0.000000 19 C 1.385340 2.783735 8.007163 0.000000 20 C 2.759370 1.391799 8.159527 2.425654 0.000000 21 C 3.770292 4.299015 6.832948 4.530035 4.985249 22 C 6.664059 7.300774 1.373746 8.017093 8.567287 23 C 2.368727 2.386296 8.654796 1.387127 1.386289 24 C 7.924216 7.806560 1.470228 9.274906 9.174914 25 C 4.906907 4.337297 7.253854 5.578286 5.069972 26 C 9.134336 9.162814 2.510949 10.499930 10.528423 27 C 8.129790 7.592939 2.482733 9.429865 8.963027 28 C 10.331747 10.158934 3.780363 11.689534 11.537145 29 C 9.451433 8.762194 3.762700 10.734375 10.121745 30 C 10.479811 9.985241 4.273612 11.801962 11.358466 31 C 11.825699 11.203402 5.702208 13.133295 12.566737 32 H 2.738179 3.859481 4.307831 3.970263 4.827058 33 H 4.139901 4.491908 3.634732 5.471532 5.748345 34 H 2.893779 4.122798 4.799499 4.169900 5.117261 35 H 4.547218 3.840705 4.099329 5.565011 4.988870 36 H 3.346739 3.011415 5.347138 4.128564 3.849930 37 H 4.530112 4.637499 4.293211 5.492588 5.581311 38 H 4.023045 2.901096 4.936319 5.077998 4.221679 39 H 3.352811 1.084089 6.617866 3.867765 2.148219 40 H 2.152991 3.867117 8.657953 1.083438 3.411888 41 H 3.843448 2.165784 8.927990 3.401658 1.084156 42 H 3.699279 4.790503 7.109233 4.386673 5.355549 43 H 7.582529 8.339966 2.220426 8.924874 9.593251 44 H 5.794320 4.888787 7.956050 6.362379 5.527999 45 H 9.254827 9.552120 2.745107 10.623689 10.892624 46 H 7.371390 6.637311 2.671093 8.625694 7.994838 47 H 11.260843 11.187172 4.655543 12.627790 12.564464 48 H 9.793142 8.846781 4.630078 11.020858 10.172432 21 22 23 24 25 21 C 0.000000 22 C 6.881900 0.000000 23 C 5.063882 8.855660 0.000000 24 C 7.827630 2.538461 9.809947 0.000000 25 C 2.090980 7.665356 5.625298 7.948205 0.000000 26 C 8.869125 3.026383 11.110371 1.403718 9.062860 27 C 7.996379 3.776909 9.773108 1.403218 7.763395 28 C 9.908410 4.409871 12.216128 2.425840 9.888823 29 C 9.132462 4.958868 11.008135 2.426748 8.707949 30 C 10.032688 5.218559 12.175433 2.803578 9.731597 31 C 11.259289 6.623475 13.446253 4.232193 10.808437 32 H 4.945082 4.212171 4.845079 5.688501 6.036411 33 H 3.200938 3.826931 6.131359 4.664285 3.871316 34 H 2.646436 4.615834 5.108658 6.064884 4.137499 35 H 6.403972 4.873250 5.722722 4.902772 6.523933 36 H 6.147267 5.781243 4.315743 6.398491 6.582059 37 H 7.005554 4.632305 5.935096 5.352397 7.591966 38 H 3.674880 5.668575 5.125126 5.630433 3.138570 39 H 4.680242 7.284712 3.372950 7.430685 4.273569 40 H 5.044406 8.517361 2.162736 9.989485 6.329239 41 H 5.767358 9.439577 2.145524 9.846999 5.532919 42 H 1.081130 6.952296 5.157147 8.219140 3.150568 43 H 7.618042 1.080610 9.826926 2.948441 8.470726 44 H 3.136696 8.482494 6.216928 8.509224 1.081487 45 H 9.018230 2.729620 11.352678 2.165551 9.438685 46 H 7.395883 4.042903 8.870597 2.147512 7.057228 47 H 10.758814 5.069038 13.205099 3.408739 10.799446 48 H 9.461259 5.900691 11.162489 3.409931 8.811482 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808405 6.143532 8.076901 7.522887 8.394713 33 H 5.737274 4.985744 6.842647 6.223852 7.057550 34 H 7.087437 6.532010 8.309356 7.839614 8.647182 35 H 6.243210 4.689240 7.183883 5.876883 7.031751 36 H 7.694175 6.366651 8.754327 7.608170 8.721866 37 H 6.515647 5.540834 7.612565 6.793002 7.738445 38 H 6.950303 5.295645 7.808286 6.372830 7.561289 39 H 8.816585 7.037920 9.704899 8.114788 9.397447 40 H 11.155676 10.252750 12.394144 11.584680 12.596353 41 H 11.226101 9.504230 12.161901 10.585115 11.875157 42 H 9.192553 8.548015 10.311996 9.739938 10.566406 43 H 2.918969 4.322939 4.254899 5.323129 5.299482 44 H 9.622539 8.174595 10.336511 8.997663 10.053761 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795050 0.000000 33 H 8.375654 3.252960 0.000000 34 H 10.008998 2.605513 1.778923 0.000000 35 H 8.273432 3.059628 4.266720 4.747886 0.000000 36 H 10.001509 2.495852 4.718874 4.526873 1.776025 37 H 9.047395 2.476031 4.855841 4.878031 1.774296 38 H 8.729653 4.034592 2.598107 3.460081 3.490688 39 H 10.546902 4.319929 4.529529 4.581902 3.540351 40 H 13.954420 4.494532 6.149402 4.651210 6.434438 41 H 13.020483 5.807071 6.601173 6.116757 5.550737 42 H 11.839124 4.907536 3.584444 2.546365 6.838153 43 H 6.633718 5.144526 4.666041 5.396511 5.930010 44 H 11.033636 6.968098 4.765888 5.189771 7.119257 45 H 4.581221 6.840292 5.920883 7.093353 6.713329 46 H 4.596591 5.578239 4.518539 6.038795 3.823272 47 H 2.676192 8.953784 7.720524 9.141064 8.206130 48 H 2.676153 8.052309 6.726704 8.371834 6.088251 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994814 4.822068 0.000000 39 H 3.174315 4.711906 2.413975 0.000000 40 H 4.929035 6.135525 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769809 2.498563 4.300578 42 H 6.410177 7.181037 4.505613 5.348152 4.682232 43 H 6.816213 5.593060 6.662756 8.345197 9.357190 44 H 7.267650 8.338409 3.663387 4.659115 7.148413 45 H 8.007997 6.736605 7.464748 9.317924 11.190503 46 H 5.532222 4.920522 4.403420 6.025995 9.500982 47 H 9.741798 8.530492 8.831856 10.759913 13.294364 48 H 7.851298 7.199922 6.471386 8.093537 11.928985 41 42 43 44 45 41 H 0.000000 42 H 6.227507 0.000000 43 H 10.484699 7.616166 0.000000 44 H 5.801612 4.167719 9.289869 0.000000 45 H 11.662306 9.219345 2.255150 10.080867 0.000000 46 H 8.488832 8.010693 4.795831 7.443707 4.298394 47 H 13.211266 11.115110 4.702438 11.253930 2.452105 48 H 10.531214 10.157244 6.345182 8.983297 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623743 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8707241527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3518 2981. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3170. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 350 253. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000029 -0.000001575 -0.000001035 2 9 -0.000000061 -0.000000414 -0.000000375 3 9 -0.000000357 0.000001983 -0.000000057 4 8 -0.000000053 0.000000845 0.000000327 5 7 0.000000467 -0.000000113 0.000001268 6 7 -0.000000150 -0.000000363 -0.000000672 7 7 0.000000391 0.000000442 0.000001774 8 7 0.000000583 0.000000080 0.000002401 9 7 0.000000115 -0.000000534 0.000000056 10 6 0.000000014 0.000000200 0.000000026 11 6 -0.000000238 0.000000029 -0.000000858 12 6 0.000000211 -0.000000318 0.000000634 13 6 -0.000000106 0.000000789 0.000000011 14 6 -0.000000509 0.000000683 -0.000001343 15 6 -0.000000141 -0.000000578 -0.000000781 16 6 -0.000000181 0.000000360 -0.000000181 17 6 -0.000000293 0.000001578 0.000000116 18 6 0.000000081 -0.000001079 -0.000000637 19 6 -0.000000250 0.000000780 -0.000000262 20 6 -0.000000342 0.000001968 0.000000226 21 6 0.000000531 -0.000000350 0.000001793 22 6 0.000000045 -0.000001772 -0.000000956 23 6 -0.000000292 0.000001585 -0.000000058 24 6 0.000000036 -0.000000953 -0.000000563 25 6 0.000000617 0.000000495 0.000002422 26 6 0.000000140 -0.000001570 -0.000000667 27 6 -0.000000011 -0.000000213 -0.000000280 28 6 0.000000145 -0.000001494 -0.000000545 29 6 0.000000022 -0.000000076 -0.000000106 30 6 0.000000054 -0.000000739 -0.000000250 31 6 0.000000056 -0.000000658 -0.000000055 32 1 -0.000000229 -0.000000320 -0.000001042 33 1 0.000000287 -0.000000652 0.000000641 34 1 0.000000276 -0.000000836 0.000000363 35 1 -0.000000469 0.000001008 -0.000001114 36 1 -0.000000570 0.000001107 -0.000001299 37 1 -0.000000592 0.000000465 -0.000001885 38 1 0.000000091 0.000000845 0.000000897 39 1 -0.000000251 0.000001845 0.000000372 40 1 -0.000000201 0.000000470 -0.000000418 41 1 -0.000000398 0.000002610 0.000000340 42 1 0.000000561 -0.000000788 0.000001566 43 1 0.000000143 -0.000002322 -0.000001046 44 1 0.000000595 0.000000960 0.000002865 45 1 0.000000181 -0.000002186 -0.000000902 46 1 -0.000000123 0.000000288 -0.000000203 47 1 0.000000204 -0.000001991 -0.000000610 48 1 -0.000000062 0.000000480 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002865 RMS 0.000000897 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 0.000000038 Search for a local minimum. Step number 87 out of a maximum of 288 All quantities 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 87 DE= -4.37D-11 DEPred=-6.91D-12 R= 6.31D+00 Trust test= 6.31D+00 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 0 1 0 1 0 0 Eigenvalues --- 0.00105 0.00212 0.00288 0.00339 0.00504 Eigenvalues --- 0.00620 0.00937 0.01243 0.01498 0.01548 Eigenvalues --- 0.01769 0.01837 0.01959 0.02035 0.02053 Eigenvalues --- 0.02117 0.02125 0.02158 0.02168 0.02173 Eigenvalues --- 0.02185 0.02190 0.02201 0.02219 0.02231 Eigenvalues --- 0.02239 0.02263 0.02270 0.02285 0.02460 Eigenvalues --- 0.02500 0.02794 0.02925 0.04156 0.04594 Eigenvalues --- 0.04852 0.04940 0.05378 0.05472 0.05567 Eigenvalues --- 0.05616 0.05763 0.06364 0.06770 0.07243 Eigenvalues --- 0.07452 0.08521 0.08626 0.09591 0.12465 Eigenvalues --- 0.15244 0.15329 0.15785 0.15992 0.15997 Eigenvalues --- 0.16003 0.16004 0.16005 0.16005 0.16012 Eigenvalues --- 0.16016 0.16022 0.16063 0.16622 0.17699 Eigenvalues --- 0.18228 0.19924 0.20661 0.22048 0.22337 Eigenvalues --- 0.22961 0.23174 0.23418 0.23493 0.23545 Eigenvalues --- 0.23992 0.24253 0.24627 0.24826 0.24974 Eigenvalues --- 0.25049 0.25072 0.25255 0.25476 0.25805 Eigenvalues --- 0.26152 0.27456 0.28529 0.29648 0.30587 Eigenvalues --- 0.31769 0.32610 0.33744 0.34454 0.34475 Eigenvalues --- 0.34637 0.34718 0.34871 0.34981 0.35377 Eigenvalues --- 0.35417 0.35439 0.35463 0.35501 0.35559 Eigenvalues --- 0.35585 0.35726 0.35819 0.35871 0.35914 Eigenvalues --- 0.36066 0.41324 0.41733 0.42090 0.42244 Eigenvalues --- 0.43233 0.44200 0.45143 0.45199 0.46362 Eigenvalues --- 0.46549 0.47087 0.47213 0.47487 0.47770 Eigenvalues --- 0.47950 0.48138 0.48929 0.49422 0.51888 Eigenvalues --- 0.53523 0.54569 0.55175 0.56997 0.58430 Eigenvalues --- 0.61364 0.63640 1.25619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.87681673D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05131606D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89922 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 -0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 -0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 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0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 -0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 0.00000 0.00000 0.00000 0.00000 2.00203 A67 2.12300 -0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07414 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000433 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-2.604015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763584 -1.595317 2.560099 2 9 0 -3.572670 -1.272243 1.666723 3 9 0 -6.950210 -1.307321 -1.571061 4 8 0 -0.926173 0.488274 -1.189498 5 7 0 -2.337234 2.045236 0.855949 6 7 0 1.552294 -0.731095 0.280560 7 7 0 -2.056175 2.825211 -0.211371 8 7 0 -3.813769 3.660750 0.926633 9 7 0 8.536323 1.812243 -1.368947 10 6 0 -1.598767 -0.113595 -0.111402 11 6 0 -0.842052 -1.436836 0.230537 12 6 0 -1.565806 0.843146 1.104087 13 6 0 -3.049143 -0.441388 -0.492665 14 6 0 -0.675957 -2.318609 -1.010131 15 6 0 0.497080 -1.198526 0.876672 16 6 0 -3.964460 -0.998940 0.401768 17 6 0 -3.519977 -0.193062 -1.784363 18 6 0 2.634596 -0.650801 1.128937 19 6 0 -5.275871 -1.299024 0.071133 20 6 0 -4.827799 -0.477003 -2.166568 21 6 0 -3.386760 2.555526 1.518527 22 6 0 2.388951 -1.078362 2.411134 23 6 0 -5.685243 -1.026163 -1.225817 24 6 0 3.909273 -0.131163 0.612463 25 6 0 -2.971888 3.777369 -0.126824 26 6 0 5.071617 -0.109729 1.399177 27 6 0 3.974855 0.359475 -0.700547 28 6 0 6.261755 0.388675 0.895827 29 6 0 5.160090 0.859948 -1.215722 30 6 0 6.313190 0.878191 -0.418280 31 6 0 7.538583 1.392840 -0.942198 32 1 0 -1.464045 -1.965963 0.958907 33 1 0 -0.528796 1.131600 1.293845 34 1 0 -1.974399 0.369047 1.996206 35 1 0 -0.042110 -1.822182 -1.746412 36 1 0 -1.646872 -2.529406 -1.465630 37 1 0 -0.212394 -3.269230 -0.733899 38 1 0 -1.187103 1.430070 -1.201692 39 1 0 -2.826933 0.228589 -2.503494 40 1 0 -5.949628 -1.729852 0.802075 41 1 0 -5.179906 -0.279716 -3.172796 42 1 0 -3.793304 2.101935 2.411734 43 1 0 3.058314 -1.114297 3.258708 44 1 0 -3.024257 4.579908 -0.849875 45 1 0 5.054355 -0.489760 2.415184 46 1 0 3.078583 0.343264 -1.310213 47 1 0 7.153851 0.399454 1.512831 48 1 0 5.198776 1.238080 -2.231827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439099 0.000000 3 F 8.755116 4.678916 0.000000 4 O 4.610435 4.273332 6.297522 0.000000 5 N 5.076694 3.631710 6.197545 2.932418 0.000000 6 N 2.562273 5.336623 8.720844 3.129014 4.813265 7 N 5.930696 4.755640 6.548142 2.773970 1.351490 8 N 7.158674 4.994024 6.384158 4.783391 2.189757 9 N 9.352237 12.859123 15.798900 9.556355 11.101293 10 C 3.861751 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089659 6.369626 2.393664 3.840773 12 C 3.673163 2.969668 6.385353 2.407405 1.449722 13 C 5.018746 2.372205 4.138974 2.420093 2.916997 14 C 3.916883 4.080610 6.379938 2.823716 5.028443 15 C 1.749970 4.146381 7.839985 3.023243 4.307639 16 C 5.231488 1.352148 3.591915 3.738332 3.481544 17 C 6.260156 3.616268 3.612973 2.746981 3.657882 18 C 2.537916 6.261433 9.979454 4.399057 5.662352 19 C 6.538942 2.333991 2.345268 4.868624 4.520574 20 C 7.406455 4.111189 2.355565 4.136317 4.658348 21 C 5.961520 3.835145 6.096336 4.202549 1.341979 22 C 1.712090 6.011045 10.155306 5.138963 5.874716 23 C 7.499631 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641531 11.139098 5.197336 6.619279 25 C 7.073829 5.392247 6.615659 4.016512 2.090195 26 C 4.702538 8.726209 12.441096 6.559903 7.734989 27 C 4.976473 8.076608 11.085714 4.927041 6.716170 28 C 6.077492 10.003442 13.546881 7.484972 8.757192 29 C 6.293998 9.440117 12.307830 6.097657 7.868075 30 C 6.766618 10.329658 13.491596 7.290760 8.821310 31 C 8.191201 11.720456 14.751660 8.516542 10.059360 32 H 2.768307 2.329925 6.077216 3.305787 4.106431 33 H 3.272571 3.896494 7.442485 2.595914 2.072904 34 H 3.416614 2.314489 6.347779 3.355846 2.059477 35 H 4.387101 4.941333 6.929479 2.535730 5.195844 36 H 4.784278 3.885974 5.443345 3.114812 5.176261 37 H 3.821642 4.587199 7.067397 3.851739 5.940211 38 H 5.206652 4.606650 6.390865 0.977350 2.436210 39 H 6.469809 4.494366 4.497762 2.325277 3.850437 40 H 6.940891 2.570399 2.609880 5.841366 5.225282 41 H 8.361935 5.195118 2.599135 4.755788 5.451327 42 H 5.870001 3.462484 6.119783 4.877829 2.131624 43 H 2.446471 6.821239 11.114606 6.183114 6.698346 44 H 8.006814 6.393879 7.112854 4.610723 3.131517 45 H 4.433280 8.694713 12.675494 7.051028 7.968251 46 H 4.908832 7.463991 10.167063 4.009198 6.076187 47 H 6.775794 10.857094 14.537813 8.520402 9.655092 48 H 7.117698 9.921626 12.430348 6.258087 8.183967 6 7 8 9 10 6 N 0.000000 7 N 5.090221 0.000000 8 N 6.964219 2.254399 0.000000 9 N 7.613547 10.703602 12.696907 0.000000 10 C 3.234830 2.975869 4.497714 10.392801 0.000000 11 C 2.496691 4.453585 5.941468 10.053297 1.562213 12 C 3.588729 2.428883 3.608840 10.445480 1.547208 13 C 4.674936 3.425752 4.407561 11.835106 1.535057 14 C 3.025092 5.385341 7.024931 10.102414 2.553699 15 C 1.298968 4.888088 6.496035 8.873385 2.558503 16 C 5.524582 4.317594 4.691578 12.934750 2.577535 17 C 5.502846 3.704995 4.720983 12.228989 2.548756 18 C 1.377523 5.990193 7.759627 6.865595 4.443916 19 C 6.854943 5.239805 5.241085 14.231321 3.867771 20 C 6.838025 4.733847 5.264708 13.582216 3.844791 21 C 6.060420 2.199029 1.324460 12.290235 3.602470 22 C 2.315154 6.471055 7.945858 7.773981 4.816208 23 C 7.398525 5.388164 5.486584 14.502757 4.332896 24 C 2.454675 6.708608 8.609454 5.395591 5.555429 25 C 6.400033 1.323738 1.353564 11.740677 4.126173 26 C 3.744735 7.874844 9.663845 4.833288 6.839290 27 C 2.832086 6.533947 8.614453 4.833662 5.624602 28 C 4.879699 8.737881 10.593565 3.511325 7.940693 29 C 4.217401 7.546221 9.641801 3.511309 6.917330 30 C 5.073885 8.595346 10.588047 2.592014 7.979780 31 C 6.468531 9.728576 11.726545 1.163399 9.297889 32 H 3.329167 4.967445 6.097716 10.940799 2.143590 33 H 2.971080 2.732559 4.162030 9.472598 2.161034 34 H 4.073244 3.303456 3.919512 11.130245 2.194551 35 H 2.800216 5.292549 7.171689 9.324217 2.831203 36 H 4.064205 5.514764 6.981146 11.070534 2.769908 37 H 3.253518 6.388644 7.984479 10.137292 3.502509 38 H 3.791042 1.918968 4.050318 9.732371 1.934193 39 H 5.277270 3.548287 4.951702 11.529039 2.710643 40 H 7.586062 6.077388 5.799655 15.069922 4.730404 41 H 7.579704 5.307382 5.847984 13.991607 4.714263 42 H 6.414311 3.228223 2.153102 12.899503 4.011332 43 H 3.359212 7.329335 8.687069 7.745218 5.835019 44 H 7.101370 2.103291 2.150387 11.898588 4.960477 45 H 4.108442 8.273298 9.903845 5.634089 7.126653 46 H 2.452419 5.808034 7.969549 5.652280 4.850100 47 H 5.845859 9.678933 11.457241 3.494545 8.916819 48 H 4.846294 7.696463 9.852470 3.494774 7.247746 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069812 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814347 4.491181 17 C 3.574644 3.638083 1.397080 3.633983 4.922276 18 C 3.675874 4.458236 5.914248 4.279831 2.220949 19 C 4.438823 4.406866 2.451882 4.834036 5.829747 20 C 4.749061 4.804225 2.442711 4.686860 6.175455 21 C 4.906466 2.533748 3.624964 6.123704 5.439585 22 C 3.914446 4.587011 6.197633 4.757828 2.438891 23 C 5.074064 5.088470 2.797945 5.177826 6.532326 24 C 4.942240 5.582782 7.052453 5.333110 3.584987 25 C 5.643744 3.478775 4.235294 6.573620 6.148192 26 C 6.172391 6.711962 8.344807 6.611998 4.731267 27 C 5.224580 5.847184 7.072562 5.375688 4.124306 28 C 7.364725 7.843509 9.450383 7.687256 5.979219 29 C 6.587305 7.114736 8.343128 6.648679 5.509909 30 C 7.548364 8.024800 9.455163 7.708307 6.310055 31 C 8.922860 9.347692 10.754832 9.014329 7.720508 32 H 1.094245 2.814698 2.635134 2.150012 2.107542 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829551 4.236450 3.133504 35 H 2.167194 4.189387 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012734 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788214 3.750412 39 H 3.766739 3.870758 2.131121 3.653088 4.950883 40 H 5.147801 5.092094 3.427727 5.607347 6.468997 41 H 5.633700 5.710890 3.427738 5.396273 7.033531 42 H 5.098079 2.873367 3.931641 6.400643 5.626442 43 H 4.948404 5.464106 7.199072 5.798114 3.498729 44 H 6.490803 4.461888 5.034047 7.289015 6.983629 45 H 6.359029 6.879110 8.609565 6.921990 4.861906 46 H 4.573187 5.258239 6.231620 4.612177 3.718029 47 H 8.303656 8.740500 10.432167 8.663665 6.875379 48 H 7.050533 7.552739 8.594967 6.975318 6.140502 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648121 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770294 4.299018 6.832937 4.530037 4.985253 22 C 6.664060 7.300779 1.373746 8.017094 8.567291 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924210 7.806558 1.470228 9.274902 9.174914 25 C 4.906907 4.337299 7.253846 5.578287 5.069975 26 C 9.134343 9.162825 2.510949 10.499935 10.528432 27 C 8.129767 7.592921 2.482733 9.429848 8.963014 28 C 10.331750 10.158943 3.780362 11.689537 11.537152 29 C 9.451410 8.762176 3.762700 10.734358 10.121733 30 C 10.479800 9.985236 4.273612 11.801954 11.358464 31 C 11.825687 11.203396 5.702207 13.133286 12.566734 32 H 2.738178 3.859477 4.307832 3.970261 4.827053 33 H 4.139902 4.491909 3.634721 5.471533 5.748346 34 H 2.893780 4.122799 4.799487 4.169901 5.117263 35 H 4.547223 3.840707 4.099331 5.565018 4.988874 36 H 3.346747 3.011414 5.347140 4.128573 3.849931 37 H 4.530117 4.637498 4.293213 5.492594 5.581312 38 H 4.023045 2.901097 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699282 4.790506 7.109221 4.386677 5.355553 43 H 7.582531 8.339972 2.220425 8.924875 9.593255 44 H 5.794320 4.888788 7.956043 6.362379 5.528001 45 H 9.254845 9.552141 2.745105 10.623703 10.892639 46 H 7.371353 6.637277 2.671094 8.625667 7.994814 47 H 11.260853 11.187187 4.655543 12.627799 12.564477 48 H 9.793109 8.846753 4.630079 11.020832 10.172412 21 22 23 24 25 21 C 0.000000 22 C 6.881913 0.000000 23 C 5.063886 8.855662 0.000000 24 C 7.827601 2.538461 9.809945 0.000000 25 C 2.090980 7.665373 5.625300 7.948178 0.000000 26 C 8.869159 3.026385 11.110377 1.403718 9.062902 27 C 7.996268 3.776906 9.773095 1.403218 7.763272 28 C 9.908423 4.409871 12.216133 2.425840 9.888844 29 C 9.132346 4.958865 11.008122 2.426748 8.707818 30 C 10.032632 5.218557 12.175429 2.803577 9.731539 31 C 11.259224 6.623472 13.446248 4.232192 10.808368 32 H 4.945085 4.212170 4.845076 5.688502 6.036412 33 H 3.200938 3.826946 6.131360 4.664259 3.871316 34 H 2.646437 4.615841 5.108659 6.064862 4.137499 35 H 6.403970 4.873245 5.722728 4.902781 6.523928 36 H 6.147270 5.781237 4.315749 6.398499 6.582058 37 H 7.005555 4.632292 5.935100 5.352410 7.591963 38 H 3.674878 5.668590 5.125127 5.630423 3.138568 39 H 4.680245 7.284719 3.372950 7.430685 4.273572 40 H 5.044408 8.517360 2.162736 9.989479 6.329240 41 H 5.767363 9.439581 2.145524 9.847000 5.532922 42 H 1.081130 6.952307 5.157151 8.219112 3.150568 43 H 7.618057 1.080610 9.826928 2.948439 8.470746 44 H 3.136696 8.482513 6.216929 8.509199 1.081487 45 H 9.018325 2.729624 11.352691 2.165551 9.438791 46 H 7.395710 4.042899 8.870574 2.147512 7.057031 47 H 10.758864 5.069039 13.205109 3.408739 10.799507 48 H 9.461091 5.900687 11.162469 3.409931 8.811286 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143539 8.076898 7.522895 8.394715 33 H 5.737301 4.985644 6.842657 6.223757 7.057505 34 H 7.087455 6.531936 8.309360 7.839541 8.647145 35 H 6.243191 4.689292 7.183873 5.876933 7.031770 36 H 7.694157 6.366694 8.754317 7.608213 8.721883 37 H 6.515614 5.540908 7.612548 6.793074 7.738473 38 H 6.950330 5.295577 7.808302 6.372762 7.561264 39 H 8.816598 7.037902 9.704909 8.114771 9.397444 40 H 11.155679 10.252732 12.394145 11.584663 12.596344 41 H 11.226110 9.504221 12.161910 10.585106 11.875157 42 H 9.192582 8.547909 10.312006 9.739827 10.566350 43 H 2.918972 4.322932 4.254899 5.323122 5.299478 44 H 9.622584 8.174468 10.336534 8.997526 10.053701 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375604 3.252963 0.000000 34 H 10.008956 2.605518 1.778923 0.000000 35 H 8.273454 3.059628 4.266715 4.747885 0.000000 36 H 10.001529 2.495852 4.718873 4.526877 1.776025 37 H 9.047427 2.476031 4.855838 4.878032 1.774296 38 H 8.729624 4.034592 2.598107 3.460081 3.490684 39 H 10.546898 4.319924 4.529530 4.581904 3.540349 40 H 13.954410 4.494531 6.149403 4.651211 6.434446 41 H 13.020483 5.807066 6.601175 6.116759 5.550740 42 H 11.839060 4.907540 3.584444 2.546366 6.838153 43 H 6.633713 5.144526 4.666058 5.396519 5.930004 44 H 11.033563 6.968098 4.765888 5.189772 7.119251 45 H 4.581221 6.840282 5.920962 7.093411 6.713285 46 H 4.596591 5.578252 4.518382 6.038683 3.823369 47 H 2.676191 8.953779 7.720561 9.141090 8.206106 48 H 2.676153 8.052320 6.726573 8.371734 6.088326 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994810 4.822065 0.000000 39 H 3.174310 4.711902 2.413977 0.000000 40 H 4.929045 6.135533 6.056553 4.951112 0.000000 41 H 4.523035 6.289800 4.769810 2.498563 4.300578 42 H 6.410183 7.181041 4.505612 5.348156 4.682235 43 H 6.816207 5.593047 6.662772 8.345205 9.357188 44 H 7.267647 8.338405 3.663385 4.659117 7.148413 45 H 8.007954 6.736529 7.464807 9.317947 11.190514 46 H 5.532297 4.920648 4.403295 6.025959 9.500956 47 H 9.741775 8.530451 8.831892 10.759930 13.294370 48 H 7.851363 7.200027 6.471282 8.093508 11.928961 41 42 43 44 45 41 H 0.000000 42 H 6.227511 0.000000 43 H 10.484704 7.616179 0.000000 44 H 5.801614 4.167719 9.289891 0.000000 45 H 11.662321 9.219435 2.255163 10.080978 0.000000 46 H 8.488813 8.010533 4.795824 7.443502 4.298394 47 H 13.211280 11.115155 4.702441 11.253997 2.452106 48 H 10.531199 10.157087 6.345174 8.983088 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743424 0.0623747 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8712619418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3061 383. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 -0.000001558 -0.000001036 2 9 0.000000024 -0.000000370 -0.000000419 3 9 -0.000000406 0.000001979 -0.000000076 4 8 -0.000000144 0.000000870 0.000000269 5 7 0.000000334 -0.000000058 0.000001462 6 7 -0.000000152 -0.000000478 -0.000000680 7 7 0.000000371 0.000000418 0.000001712 8 7 0.000000613 0.000000002 0.000002525 9 7 0.000000103 -0.000000581 0.000000068 10 6 0.000000007 0.000000263 0.000000035 11 6 -0.000000277 0.000000096 -0.000000767 12 6 0.000000191 -0.000000418 0.000000591 13 6 -0.000000180 0.000000730 0.000000058 14 6 -0.000000463 0.000000650 -0.000001368 15 6 -0.000000051 -0.000000568 -0.000000842 16 6 -0.000000070 0.000000415 -0.000000267 17 6 -0.000000230 0.000001567 0.000000244 18 6 0.000000039 -0.000001025 -0.000000674 19 6 -0.000000214 0.000000780 -0.000000246 20 6 -0.000000289 0.000002001 0.000000154 21 6 0.000000525 -0.000000388 0.000001718 22 6 0.000000035 -0.000001753 -0.000000931 23 6 -0.000000326 0.000001558 -0.000000009 24 6 0.000000032 -0.000000937 -0.000000531 25 6 0.000000654 0.000000555 0.000002372 26 6 0.000000078 -0.000001591 -0.000000672 27 6 -0.000000052 -0.000000245 -0.000000280 28 6 0.000000118 -0.000001472 -0.000000456 29 6 -0.000000044 -0.000000136 -0.000000177 30 6 0.000000074 -0.000000758 -0.000000218 31 6 0.000000176 -0.000000567 -0.000000122 32 1 -0.000000199 -0.000000338 -0.000001009 33 1 0.000000311 -0.000000687 0.000000632 34 1 0.000000253 -0.000000838 0.000000359 35 1 -0.000000506 0.000000986 -0.000001053 36 1 -0.000000574 0.000001088 -0.000001328 37 1 -0.000000607 0.000000437 -0.000001905 38 1 0.000000109 0.000000910 0.000000836 39 1 -0.000000246 0.000001885 0.000000373 40 1 -0.000000194 0.000000463 -0.000000413 41 1 -0.000000408 0.000002615 0.000000319 42 1 0.000000582 -0.000000762 0.000001506 43 1 0.000000182 -0.000002341 -0.000001029 44 1 0.000000600 0.000000972 0.000002864 45 1 0.000000161 -0.000002125 -0.000000867 46 1 -0.000000098 0.000000258 -0.000000203 47 1 0.000000214 -0.000001959 -0.000000596 48 1 -0.000000057 0.000000455 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002864 RMS 0.000000895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000047 Search for a local minimum. Step number 88 out of a maximum of 288 All quantities 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 88 DE= 2.73D-12 DEPred=-2.60D-11 R=-1.05D-01 Trust test=-1.05D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00110 0.00220 0.00282 0.00336 0.00503 Eigenvalues --- 0.00624 0.00939 0.01252 0.01498 0.01546 Eigenvalues --- 0.01769 0.01837 0.01958 0.02035 0.02052 Eigenvalues --- 0.02117 0.02125 0.02157 0.02168 0.02174 Eigenvalues --- 0.02185 0.02190 0.02201 0.02219 0.02231 Eigenvalues --- 0.02239 0.02263 0.02270 0.02284 0.02460 Eigenvalues --- 0.02499 0.02800 0.02924 0.04169 0.04578 Eigenvalues --- 0.04841 0.04942 0.05387 0.05465 0.05563 Eigenvalues --- 0.05615 0.05765 0.06389 0.06781 0.07245 Eigenvalues --- 0.07454 0.08528 0.08624 0.09598 0.12435 Eigenvalues --- 0.15163 0.15315 0.15784 0.15992 0.15997 Eigenvalues --- 0.16003 0.16004 0.16005 0.16005 0.16012 Eigenvalues --- 0.16016 0.16022 0.16057 0.16610 0.17704 Eigenvalues --- 0.18204 0.19902 0.20787 0.22045 0.22329 Eigenvalues --- 0.22958 0.23155 0.23445 0.23447 0.23525 Eigenvalues --- 0.23989 0.24251 0.24640 0.24803 0.24967 Eigenvalues --- 0.25043 0.25063 0.25252 0.25466 0.25806 Eigenvalues --- 0.26126 0.27442 0.28520 0.29636 0.30572 Eigenvalues --- 0.31762 0.32616 0.33742 0.34453 0.34476 Eigenvalues --- 0.34635 0.34704 0.34862 0.34977 0.35378 Eigenvalues --- 0.35417 0.35439 0.35462 0.35501 0.35558 Eigenvalues --- 0.35585 0.35729 0.35819 0.35870 0.35913 Eigenvalues --- 0.36057 0.41323 0.41726 0.42079 0.42246 Eigenvalues --- 0.43218 0.44172 0.45144 0.45198 0.46354 Eigenvalues --- 0.46550 0.47085 0.47211 0.47487 0.47767 Eigenvalues --- 0.47950 0.48138 0.48930 0.49461 0.51891 Eigenvalues --- 0.53529 0.54563 0.55176 0.56997 0.58428 Eigenvalues --- 0.61371 0.63652 1.25619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.58402565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46107 0.53893 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 -0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65701 0.00000 -0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 -0.00000 0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 0.00000 0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 -0.00000 0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 -0.00000 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D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 0.00000 -0.00087 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 0.000037 0.000004 NO Predicted change in Energy=-2.618583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595301 2.560098 2 9 0 -3.572668 -1.272260 1.666712 3 9 0 -6.950205 -1.307321 -1.571076 4 8 0 -0.926174 0.488292 -1.189489 5 7 0 -2.337247 2.045231 0.855969 6 7 0 1.552298 -0.731094 0.280555 7 7 0 -2.056186 2.825217 -0.211342 8 7 0 -3.813790 3.660737 0.926662 9 7 0 8.536338 1.812204 -1.368962 10 6 0 -1.598768 -0.113589 -0.111399 11 6 0 -0.842049 -1.436830 0.230531 12 6 0 -1.565814 0.843142 1.104098 13 6 0 -3.049142 -0.441383 -0.492668 14 6 0 -0.675952 -2.318594 -1.010143 15 6 0 0.497082 -1.198520 0.876667 16 6 0 -3.964459 -0.998947 0.401759 17 6 0 -3.519976 -0.193046 -1.784363 18 6 0 2.634597 -0.650794 1.128935 19 6 0 -5.275868 -1.299032 0.071121 20 6 0 -4.827797 -0.476988 -2.166573 21 6 0 -3.386778 2.555509 1.518546 22 6 0 2.388949 -1.078347 2.411134 23 6 0 -5.685239 -1.026160 -1.225828 24 6 0 3.909277 -0.131163 0.612459 25 6 0 -2.971904 3.777371 -0.126790 26 6 0 5.071606 -0.109672 1.399195 27 6 0 3.974876 0.359411 -0.700573 28 6 0 6.261747 0.388722 0.895842 29 6 0 5.160115 0.859874 -1.215752 30 6 0 6.313200 0.878172 -0.418290 31 6 0 7.538596 1.392811 -0.942210 32 1 0 -1.464040 -1.965963 0.958897 33 1 0 -0.528805 1.131599 1.293861 34 1 0 -1.974407 0.369034 1.996212 35 1 0 -0.042106 -1.822161 -1.746421 36 1 0 -1.646867 -2.529390 -1.465644 37 1 0 -0.212386 -3.269216 -0.733918 38 1 0 -1.187107 1.430088 -1.201675 39 1 0 -2.826933 0.228614 -2.503489 40 1 0 -5.949625 -1.729870 0.802058 41 1 0 -5.179903 -0.279693 -3.172798 42 1 0 -3.793324 2.101907 2.411748 43 1 0 3.058310 -1.114282 3.258708 44 1 0 -3.024274 4.579917 -0.849834 45 1 0 5.054329 -0.489647 2.415222 46 1 0 3.078616 0.343157 -1.310255 47 1 0 7.153830 0.399546 1.512862 48 1 0 5.198814 1.237955 -2.231876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610426 4.273331 6.297522 0.000000 5 N 5.076678 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129018 4.813277 7 N 5.930679 4.755642 6.548142 2.773971 1.351490 8 N 7.158657 4.994024 6.384151 4.783390 2.189757 9 N 9.352238 12.859132 15.798902 9.556364 11.101327 10 C 3.861743 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673148 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916996 14 C 3.916890 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231484 1.352149 3.591915 3.738332 3.481543 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261435 9.979455 4.399056 5.662357 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961504 3.835143 6.096329 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138957 5.874709 23 C 7.499629 3.590307 1.341039 4.994355 4.997637 24 C 3.978994 7.641535 11.139099 5.197339 6.619293 25 C 7.073812 5.392248 6.615658 4.016513 2.090194 26 C 4.702538 8.726205 12.441094 6.559894 7.734972 27 C 4.976473 8.076622 11.085720 4.927063 6.716227 28 C 6.077493 10.003441 13.546879 7.484967 8.757185 29 C 6.293999 9.440132 12.307836 6.097678 7.868133 30 C 6.766618 10.329665 13.491598 7.290768 8.821337 31 C 8.191202 11.720464 14.751663 8.516551 10.059392 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272553 3.896493 7.442484 2.595914 2.072904 34 H 3.416600 2.314489 6.347777 3.355846 2.059476 35 H 4.387106 4.941330 6.929476 2.535733 5.195846 36 H 4.784284 3.885967 5.443342 3.114814 5.176260 37 H 3.821654 4.587194 7.067395 3.851741 5.940212 38 H 5.206640 4.606651 6.390866 0.977350 2.436210 39 H 6.469804 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869986 3.462481 6.119773 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183107 6.698336 44 H 8.006796 6.393881 7.112854 4.610724 3.131517 45 H 4.433281 8.694702 12.675489 7.051009 7.968204 46 H 4.908832 7.464013 10.167073 4.009239 6.076278 47 H 6.775795 10.857089 14.537809 8.520390 9.655067 48 H 7.117699 9.921647 12.430356 6.258119 8.184051 6 7 8 9 10 6 N 0.000000 7 N 5.090233 0.000000 8 N 6.964232 2.254399 0.000000 9 N 7.613546 10.703638 12.696953 0.000000 10 C 3.234835 2.975870 4.497713 10.392811 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588741 2.428883 3.608839 10.445505 1.547208 13 C 4.674939 3.425753 4.407558 11.835113 1.535057 14 C 3.025088 5.385344 7.024930 10.102402 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317595 4.691575 12.934758 2.577534 17 C 5.502848 3.704995 4.720977 12.228994 2.548756 18 C 1.377523 5.990196 7.759633 6.865595 4.443917 19 C 6.854944 5.239806 5.241081 14.231327 3.867771 20 C 6.838026 4.733847 5.264701 13.582219 3.844791 21 C 6.060433 2.199029 1.324460 12.290277 3.602469 22 C 2.315154 6.471045 7.945851 7.773983 4.816204 23 C 7.398527 5.388165 5.486578 14.502761 4.332895 24 C 2.454675 6.708620 8.609471 5.395591 5.555433 25 C 6.400045 1.323738 1.353564 11.740720 4.126173 26 C 3.744736 7.874822 9.663826 4.833288 6.839284 27 C 2.832084 6.534009 8.614521 4.833662 5.624622 28 C 4.879700 8.737870 10.593558 3.511325 7.940689 29 C 4.217399 7.546285 9.641874 3.511309 6.917349 30 C 5.073885 8.595373 10.588082 2.592014 7.979788 31 C 6.468531 9.728608 11.726587 1.163399 9.297898 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971095 2.732558 4.162030 9.472628 2.161034 34 H 4.073255 3.303456 3.919512 11.130269 2.194551 35 H 2.800211 5.292552 7.171690 9.324204 2.831203 36 H 4.064202 5.514766 6.981143 11.070522 2.769908 37 H 3.253510 6.388646 7.984477 10.137273 3.502509 38 H 3.791049 1.918970 4.050318 9.732388 1.934193 39 H 5.277272 3.548287 4.951696 11.529043 2.710643 40 H 7.586063 6.077389 5.799651 15.069928 4.730404 41 H 7.579705 5.307381 5.847976 13.991609 4.714263 42 H 6.414324 3.228223 2.153102 12.899545 4.011330 43 H 3.359212 7.329323 8.687060 7.745221 5.835014 44 H 7.101381 2.103291 2.150387 11.898633 4.960478 45 H 4.108446 8.273246 9.903789 5.634089 7.126637 46 H 2.452415 5.808135 7.969655 5.652281 4.850134 47 H 5.845861 9.678903 11.457211 3.494545 8.916811 48 H 4.846291 7.696557 9.852577 3.494774 7.247773 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439587 22 C 3.914446 4.587004 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582794 7.052456 5.333105 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711950 8.344802 6.612009 4.731268 27 C 5.224577 5.847228 7.072576 5.375662 4.124305 28 C 7.364727 7.843505 9.450380 7.687262 5.979220 29 C 6.587302 7.114780 8.343142 6.648654 5.509907 30 C 7.548364 8.024821 9.455169 7.708297 6.310055 31 C 8.922859 9.347716 10.754839 9.014318 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733546 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931636 6.400639 5.626444 43 H 4.948404 5.464099 7.199069 5.798118 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359034 6.879075 8.609553 6.922016 4.861909 46 H 4.573182 5.258309 6.231643 4.612132 3.718026 47 H 8.303658 8.740483 10.432160 8.663678 6.875380 48 H 7.050529 7.552800 8.594987 6.975281 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832945 4.530032 4.985246 22 C 6.664059 7.300776 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174915 25 C 4.906907 4.337297 7.253850 5.578287 5.069972 26 C 9.134339 9.162819 2.510949 10.499932 10.528427 27 C 8.129780 7.592932 2.482733 9.429858 8.963022 28 C 10.331748 10.158939 3.780363 11.689535 11.537149 29 C 9.451423 8.762187 3.762700 10.734368 10.121740 30 C 10.479806 9.985239 4.273612 11.801959 11.358466 31 C 11.825694 11.203400 5.702207 13.133292 12.566737 32 H 2.738178 3.859479 4.307831 3.970261 4.827056 33 H 4.139902 4.491909 3.634727 5.471532 5.748345 34 H 2.893779 4.122798 4.799493 4.169900 5.117261 35 H 4.547220 3.840707 4.099331 5.565014 4.988872 36 H 3.346742 3.011415 5.347139 4.128568 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023046 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699275 4.790498 7.109229 4.386669 5.355544 43 H 7.582529 8.339969 2.220425 8.924874 9.593252 44 H 5.794321 4.888787 7.956047 6.362380 5.528000 45 H 9.254835 9.552130 2.745106 10.623695 10.892631 46 H 7.371373 6.637296 2.671093 8.625682 7.994828 47 H 11.260847 11.187179 4.655543 12.627794 12.564471 48 H 9.793127 8.846769 4.630079 11.020847 10.172424 21 22 23 24 25 21 C 0.000000 22 C 6.881907 0.000000 23 C 5.063879 8.855661 0.000000 24 C 7.827618 2.538461 9.809947 0.000000 25 C 2.090980 7.665363 5.625299 7.948193 0.000000 26 C 8.869143 3.026384 11.110374 1.403718 9.062879 27 C 7.996330 3.776908 9.773103 1.403218 7.763339 28 C 9.908418 4.409872 12.216131 2.425840 9.888833 29 C 9.132411 4.958867 11.008130 2.426748 8.707890 30 C 10.032665 5.218558 12.175432 2.803578 9.731571 31 C 11.259262 6.623474 13.446252 4.232192 10.808406 32 H 4.945082 4.212170 4.845078 5.688501 6.036411 33 H 3.200939 3.826938 6.131359 4.664274 3.871316 34 H 2.646437 4.615836 5.108658 6.064874 4.137499 35 H 6.403970 4.873248 5.722725 4.902776 6.523930 36 H 6.147266 5.781240 4.315746 6.398495 6.582058 37 H 7.005553 4.632299 5.935098 5.352403 7.591964 38 H 3.674878 5.668581 5.125128 5.630428 3.138569 39 H 4.680239 7.284716 3.372950 7.430686 4.273569 40 H 5.044404 8.517359 2.162736 9.989482 6.329240 41 H 5.767355 9.439579 2.145524 9.847001 5.532919 42 H 1.081130 6.952303 5.157142 8.219130 3.150568 43 H 7.618050 1.080610 9.826927 2.948440 8.470735 44 H 3.136696 8.482502 6.216929 8.509212 1.081487 45 H 9.018276 2.729622 11.352684 2.165551 9.438733 46 H 7.395805 4.042901 8.870587 2.147512 7.057139 47 H 10.758839 5.069039 13.205104 3.408739 10.799474 48 H 9.461184 5.900689 11.162481 3.409931 8.811393 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143535 8.076899 7.522891 8.394713 33 H 5.737286 4.985699 6.842652 6.223809 7.057530 34 H 7.087445 6.531976 8.309358 7.839581 8.647165 35 H 6.243202 4.689264 7.183879 5.876906 7.031760 36 H 7.694167 6.366671 8.754323 7.608190 8.721874 37 H 6.515632 5.540868 7.612557 6.793034 7.738458 38 H 6.950314 5.295614 7.808293 6.372799 7.561277 39 H 8.816592 7.037913 9.704905 8.114782 9.397447 40 H 11.155677 10.252742 12.394145 11.584672 12.596349 41 H 11.226106 9.504227 12.161906 10.585112 11.875158 42 H 9.192569 8.547969 10.312004 9.739890 10.566384 43 H 2.918971 4.322936 4.254899 5.323126 5.299480 44 H 9.622559 8.174537 10.336521 8.997601 10.053734 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375632 3.252961 0.000000 34 H 10.008979 2.605515 1.778923 0.000000 35 H 8.273442 3.059628 4.266718 4.747886 0.000000 36 H 10.001519 2.495852 4.718874 4.526875 1.776025 37 H 9.047409 2.476030 4.855839 4.878031 1.774296 38 H 8.729639 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319927 4.529530 4.581903 3.540351 40 H 13.954415 4.494531 6.149403 4.651210 6.434442 41 H 13.020484 5.807069 6.601174 6.116757 5.550740 42 H 11.839099 4.907536 3.584446 2.546366 6.838151 43 H 6.633716 5.144526 4.666048 5.396514 5.930008 44 H 11.033603 6.968098 4.765887 5.189772 7.119254 45 H 4.581221 6.840288 5.920919 7.093380 6.713310 46 H 4.596591 5.578245 4.518468 6.038744 3.823316 47 H 2.676191 8.953781 7.720541 9.141076 8.206120 48 H 2.676153 8.052314 6.726645 8.371789 6.088285 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174314 4.711905 2.413978 0.000000 40 H 4.929039 6.135528 6.056555 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410176 7.181037 4.505611 5.348149 4.682227 43 H 6.816210 5.593054 6.662763 8.345201 9.357188 44 H 7.267649 8.338407 3.663386 4.659115 7.148415 45 H 8.007978 6.736571 7.464775 9.317935 11.190507 46 H 5.532257 4.920579 4.403363 6.025980 9.500970 47 H 9.741788 8.530473 8.831872 10.759922 13.294366 48 H 7.851328 7.199969 6.471338 8.093526 11.928974 41 42 43 44 45 41 H 0.000000 42 H 6.227502 0.000000 43 H 10.484702 7.616174 0.000000 44 H 5.801613 4.167719 9.289878 0.000000 45 H 11.662314 9.219389 2.255156 10.080917 0.000000 46 H 8.488825 8.010622 4.795828 7.443614 4.298394 47 H 13.211273 11.115134 4.702439 11.253961 2.452105 48 H 10.531209 10.157175 6.345178 8.983202 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710192370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 846. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2025 888. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1521. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2296 1792. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000017 -0.000001592 -0.000001041 2 9 -0.000000043 -0.000000394 -0.000000416 3 9 -0.000000396 0.000001974 -0.000000068 4 8 -0.000000068 0.000000823 0.000000317 5 7 0.000000465 -0.000000196 0.000001334 6 7 -0.000000084 -0.000000400 -0.000000605 7 7 0.000000374 0.000000439 0.000001781 8 7 0.000000703 0.000000104 0.000002339 9 7 0.000000138 -0.000000528 0.000000049 10 6 -0.000000046 0.000000307 0.000000034 11 6 -0.000000211 0.000000004 -0.000000769 12 6 0.000000225 -0.000000369 0.000000572 13 6 -0.000000148 0.000000755 0.000000012 14 6 -0.000000487 0.000000678 -0.000001308 15 6 -0.000000089 -0.000000570 -0.000000830 16 6 -0.000000122 0.000000388 -0.000000200 17 6 -0.000000242 0.000001562 0.000000199 18 6 -0.000000007 -0.000001050 -0.000000748 19 6 -0.000000205 0.000000780 -0.000000229 20 6 -0.000000318 0.000001987 0.000000177 21 6 0.000000529 -0.000000303 0.000001743 22 6 0.000000092 -0.000001732 -0.000000969 23 6 -0.000000306 0.000001585 -0.000000054 24 6 -0.000000005 -0.000000961 -0.000000569 25 6 0.000000476 0.000000557 0.000002473 26 6 0.000000119 -0.000001595 -0.000000681 27 6 -0.000000031 -0.000000207 -0.000000271 28 6 0.000000157 -0.000001484 -0.000000533 29 6 -0.000000024 -0.000000102 -0.000000109 30 6 0.000000079 -0.000000741 -0.000000232 31 6 0.000000057 -0.000000656 -0.000000058 32 1 -0.000000220 -0.000000319 -0.000001034 33 1 0.000000301 -0.000000654 0.000000639 34 1 0.000000248 -0.000000836 0.000000364 35 1 -0.000000483 0.000001006 -0.000001104 36 1 -0.000000569 0.000001091 -0.000001333 37 1 -0.000000604 0.000000452 -0.000001907 38 1 0.000000073 0.000000865 0.000000884 39 1 -0.000000248 0.000001866 0.000000370 40 1 -0.000000204 0.000000467 -0.000000412 41 1 -0.000000399 0.000002612 0.000000333 42 1 0.000000559 -0.000000803 0.000001569 43 1 0.000000164 -0.000002335 -0.000001015 44 1 0.000000610 0.000000931 0.000002887 45 1 0.000000167 -0.000002173 -0.000000878 46 1 -0.000000098 0.000000277 -0.000000190 47 1 0.000000203 -0.000001982 -0.000000606 48 1 -0.000000066 0.000000476 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002887 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000018 Search for a local minimum. Step number 89 out of a maximum of 288 All quantities 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 89 DE= 1.73D-11 DEPred=-2.62D-11 R=-6.60D-01 Trust test=-6.60D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00105 0.00210 0.00287 0.00339 0.00504 Eigenvalues --- 0.00621 0.00936 0.01243 0.01498 0.01547 Eigenvalues --- 0.01769 0.01838 0.01959 0.02035 0.02053 Eigenvalues --- 0.02117 0.02125 0.02158 0.02168 0.02173 Eigenvalues --- 0.02185 0.02190 0.02201 0.02219 0.02231 Eigenvalues --- 0.02239 0.02263 0.02270 0.02285 0.02460 Eigenvalues --- 0.02500 0.02796 0.02925 0.04161 0.04597 Eigenvalues --- 0.04854 0.04941 0.05390 0.05474 0.05568 Eigenvalues --- 0.05619 0.05765 0.06380 0.06769 0.07245 Eigenvalues --- 0.07461 0.08523 0.08629 0.09594 0.12472 Eigenvalues --- 0.15258 0.15325 0.15786 0.15992 0.15997 Eigenvalues --- 0.16003 0.16004 0.16005 0.16005 0.16012 Eigenvalues --- 0.16016 0.16022 0.16063 0.16624 0.17702 Eigenvalues --- 0.18243 0.19939 0.20661 0.22046 0.22338 Eigenvalues --- 0.22961 0.23173 0.23433 0.23492 0.23549 Eigenvalues --- 0.23991 0.24261 0.24625 0.24825 0.24971 Eigenvalues --- 0.25048 0.25068 0.25253 0.25481 0.25805 Eigenvalues --- 0.26156 0.27458 0.28541 0.29656 0.30591 Eigenvalues --- 0.31757 0.32630 0.33747 0.34454 0.34475 Eigenvalues --- 0.34635 0.34719 0.34874 0.34985 0.35378 Eigenvalues --- 0.35417 0.35439 0.35462 0.35501 0.35557 Eigenvalues --- 0.35585 0.35724 0.35819 0.35875 0.35913 Eigenvalues --- 0.36069 0.41322 0.41731 0.42103 0.42245 Eigenvalues --- 0.43236 0.44192 0.45144 0.45199 0.46381 Eigenvalues --- 0.46549 0.47090 0.47210 0.47486 0.47764 Eigenvalues --- 0.47951 0.48138 0.48931 0.49454 0.51886 Eigenvalues --- 0.53523 0.54569 0.55174 0.56997 0.58431 Eigenvalues --- 0.61369 0.63640 1.25620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-7.90331906D-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: 0.67678 0.32322 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 -0.00000 0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 0.00000 0.00000 -0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 -0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 0.00000 0.00000 -0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04863 0.00000 -0.00000 0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 0.00000 -0.00000 0.00000 0.00000 2.61971 R37 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 -0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 -0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 0.00000 2.04864 R47 2.65178 -0.00000 -0.00000 0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 -0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 -0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 -0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 0.00000 -0.00000 0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 -0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 -0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 -0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 -0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 0.00000 1.92548 A15 1.94227 -0.00000 -0.00000 0.00000 0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 -0.00000 -0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 -0.00000 -0.00000 0.00000 0.00000 2.04180 A41 2.15832 -0.00000 -0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 -0.00000 0.00000 2.13449 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 -0.00000 0.00000 0.00000 2.09197 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 -0.00000 -0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 -0.00000 0.00000 2.11041 A50 2.12408 -0.00000 -0.00000 0.00000 -0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 -0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 -0.00000 -0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 0.00000 -0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 -0.00000 0.00000 -0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 0.00000 -0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 -0.00000 0.00000 0.00000 2.06900 A61 2.08493 0.00000 0.00000 -0.00000 0.00000 2.08493 A62 2.12926 -0.00000 -0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 -0.00000 -0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 0.00000 -0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 -0.00000 -0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 -0.00000 -0.00000 0.00000 -0.00000 2.10989 A70 2.10173 0.00000 -0.00000 0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 -0.00000 0.00000 2.07155 A72 2.11072 0.00000 -0.00000 0.00000 -0.00000 2.11072 A73 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 -0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 -0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 -0.00000 0.00000 -0.00000 2.09050 A79 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 -0.00000 -0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 0.00000 0.00000 -0.00000 0.00000 2.09201 A82 2.09502 -0.00000 -0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 -0.00000 -0.00000 0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 -0.00000 0.00000 3.14178 A85 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 -0.00000 0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 -0.00000 0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 -0.00000 0.00000 -0.00000 3.13417 D5 -2.80321 -0.00000 -0.00000 0.00000 -0.00000 -2.80321 D6 -0.72353 0.00000 -0.00000 0.00000 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-3.14078 0.00000 0.00000 -0.00000 0.00000 -3.14078 D26 0.00736 0.00000 -0.00000 0.00000 -0.00000 0.00736 D27 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 -0.00823 -0.00000 -0.00000 0.00000 -0.00000 -0.00823 D29 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D30 -0.92512 0.00000 0.00000 0.00000 0.00000 -0.92512 D31 1.24543 -0.00000 0.00000 0.00000 0.00000 1.24543 D32 -2.98993 0.00000 0.00000 0.00000 0.00000 -2.98993 D33 -2.99522 0.00000 0.00000 -0.00000 0.00000 -2.99522 D34 -0.82468 0.00000 0.00000 0.00000 0.00000 -0.82468 D35 1.22314 0.00000 0.00000 -0.00000 0.00000 1.22314 D36 1.17134 0.00000 0.00000 0.00000 0.00000 1.17134 D37 -2.94130 -0.00000 0.00000 0.00000 0.00000 -2.94130 D38 -0.89348 0.00000 0.00000 0.00000 0.00000 -0.89348 D39 1.15900 -0.00000 -0.00000 -0.00000 -0.00000 1.15900 D40 -0.92547 0.00000 -0.00000 -0.00000 -0.00000 -0.92547 D41 -3.02598 -0.00000 -0.00000 -0.00000 -0.00000 -3.02598 D42 -3.07281 -0.00000 -0.00000 0.00000 -0.00000 -3.07281 D43 1.12590 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3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 -0.00000 0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 -0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.457133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595305 2.560098 2 9 0 -3.572668 -1.272255 1.666715 3 9 0 -6.950207 -1.307321 -1.571070 4 8 0 -0.926174 0.488286 -1.189492 5 7 0 -2.337242 2.045232 0.855962 6 7 0 1.552297 -0.731094 0.280556 7 7 0 -2.056183 2.825215 -0.211352 8 7 0 -3.813782 3.660741 0.926653 9 7 0 8.536334 1.812217 -1.368957 10 6 0 -1.598768 -0.113591 -0.111401 11 6 0 -0.842050 -1.436832 0.230532 12 6 0 -1.565811 0.843143 1.104094 13 6 0 -3.049143 -0.441385 -0.492667 14 6 0 -0.675953 -2.318599 -1.010140 15 6 0 0.497081 -1.198522 0.876668 16 6 0 -3.964459 -0.998945 0.401762 17 6 0 -3.519976 -0.193051 -1.784363 18 6 0 2.634596 -0.650796 1.128935 19 6 0 -5.275869 -1.299030 0.071125 20 6 0 -4.827798 -0.476993 -2.166571 21 6 0 -3.386771 2.555514 1.518540 22 6 0 2.388949 -1.078351 2.411134 23 6 0 -5.685241 -1.026161 -1.225824 24 6 0 3.909275 -0.131163 0.612460 25 6 0 -2.971898 3.777370 -0.126801 26 6 0 5.071609 -0.109690 1.399189 27 6 0 3.974870 0.359431 -0.700565 28 6 0 6.261749 0.388707 0.895837 29 6 0 5.160107 0.859898 -1.215742 30 6 0 6.313197 0.878178 -0.418286 31 6 0 7.538592 1.392820 -0.942206 32 1 0 -1.464042 -1.965963 0.958900 33 1 0 -0.528802 1.131599 1.293855 34 1 0 -1.974404 0.369038 1.996209 35 1 0 -0.042107 -1.822168 -1.746419 36 1 0 -1.646869 -2.529396 -1.465640 37 1 0 -0.212389 -3.269221 -0.733912 38 1 0 -1.187106 1.430082 -1.201682 39 1 0 -2.826934 0.228606 -2.503491 40 1 0 -5.949625 -1.729864 0.802064 41 1 0 -5.179905 -0.279700 -3.172797 42 1 0 -3.793317 2.101916 2.411744 43 1 0 3.058311 -1.114285 3.258708 44 1 0 -3.024268 4.579914 -0.849847 45 1 0 5.054337 -0.489682 2.415211 46 1 0 3.078606 0.343191 -1.310242 47 1 0 7.153836 0.399517 1.512853 48 1 0 5.198803 1.237995 -2.231860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610429 4.273331 6.297522 0.000000 5 N 5.076682 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336624 8.720844 3.129017 4.813273 7 N 5.930683 4.755641 6.548142 2.773971 1.351490 8 N 7.158661 4.994024 6.384154 4.783391 2.189757 9 N 9.352237 12.859128 15.798902 9.556362 11.101316 10 C 3.861746 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673152 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916888 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231484 1.352149 3.591915 3.738331 3.481544 17 C 6.260154 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261433 9.979455 4.399057 5.662355 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658347 21 C 5.961508 3.835144 6.096332 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138959 5.874710 23 C 7.499629 3.590308 1.341039 4.994355 4.997638 24 C 3.978994 7.641533 11.139099 5.197338 6.619288 25 C 7.073816 5.392248 6.615659 4.016513 2.090195 26 C 4.702538 8.726205 12.441094 6.559897 7.734977 27 C 4.976473 8.076617 11.085718 4.927056 6.716209 28 C 6.077493 10.003440 13.546879 7.484969 8.757187 29 C 6.293999 9.440127 12.307835 6.097672 7.868114 30 C 6.766618 10.329662 13.491598 7.290766 8.821328 31 C 8.191202 11.720461 14.751662 8.516549 10.059382 32 H 2.768308 2.329923 6.077217 3.305788 4.106430 33 H 3.272557 3.896493 7.442484 2.595914 2.072904 34 H 3.416603 2.314488 6.347777 3.355846 2.059476 35 H 4.387105 4.941330 6.929478 2.535733 5.195846 36 H 4.784283 3.885969 5.443343 3.114813 5.176260 37 H 3.821651 4.587195 7.067395 3.851740 5.940212 38 H 5.206643 4.606651 6.390866 0.977350 2.436210 39 H 6.469806 4.494366 4.497763 2.325277 3.850436 40 H 6.940889 2.570400 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451325 42 H 5.869990 3.462482 6.119776 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183109 6.698338 44 H 8.006801 6.393881 7.112855 4.610724 3.131517 45 H 4.433280 8.694704 12.675490 7.051016 7.968218 46 H 4.908832 7.464006 10.167070 4.009226 6.076249 47 H 6.775794 10.857089 14.537810 8.520394 9.655074 48 H 7.117698 9.921640 12.430355 6.258109 8.184024 6 7 8 9 10 6 N 0.000000 7 N 5.090229 0.000000 8 N 6.964228 2.254399 0.000000 9 N 7.613547 10.703626 12.696938 0.000000 10 C 3.234834 2.975869 4.497714 10.392808 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588737 2.428883 3.608840 10.445497 1.547208 13 C 4.674938 3.425753 4.407560 11.835111 1.535057 14 C 3.025089 5.385343 7.024931 10.102407 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524584 4.317595 4.691577 12.934755 2.577534 17 C 5.502848 3.704995 4.720980 12.228993 2.548756 18 C 1.377523 5.990195 7.759630 6.865595 4.443917 19 C 6.854944 5.239806 5.241083 14.231325 3.867771 20 C 6.838026 4.733847 5.264704 13.582219 3.844791 21 C 6.060429 2.199029 1.324460 12.290263 3.602470 22 C 2.315154 6.471048 7.945852 7.773982 4.816205 23 C 7.398526 5.388164 5.486581 14.502760 4.332895 24 C 2.454675 6.708616 8.609464 5.395591 5.555432 25 C 6.400042 1.323738 1.353564 11.740706 4.126173 26 C 3.744736 7.874829 9.663831 4.833288 6.839286 27 C 2.832085 6.533989 8.614499 4.833662 5.624615 28 C 4.879700 8.737873 10.593559 3.511325 7.940690 29 C 4.217399 7.546265 9.641850 3.511309 6.917343 30 C 5.073885 8.595365 10.588071 2.592014 7.979785 31 C 6.468531 9.728598 11.726573 1.163399 9.297896 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971090 2.732558 4.162030 9.472618 2.161034 34 H 4.073251 3.303456 3.919512 11.130261 2.194551 35 H 2.800213 5.292552 7.171691 9.324209 2.831203 36 H 4.064203 5.514765 6.981145 11.070526 2.769908 37 H 3.253513 6.388646 7.984478 10.137280 3.502509 38 H 3.791047 1.918970 4.050318 9.732383 1.934193 39 H 5.277272 3.548287 4.951698 11.529043 2.710643 40 H 7.586063 6.077389 5.799653 15.069926 4.730404 41 H 7.579706 5.307382 5.847980 13.991610 4.714263 42 H 6.414319 3.228223 2.153102 12.899531 4.011331 43 H 3.359212 7.329326 8.687061 7.745220 5.835015 44 H 7.101378 2.103291 2.150387 11.898619 4.960478 45 H 4.108445 8.273262 9.903806 5.634089 7.126641 46 H 2.452416 5.808103 7.969621 5.652281 4.850123 47 H 5.845860 9.678912 11.457219 3.494545 8.916813 48 H 4.846292 7.696528 9.852543 3.494774 7.247765 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587005 6.197631 4.757831 2.438891 23 C 5.074063 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582790 7.052455 5.333107 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711953 8.344804 6.612006 4.731267 27 C 5.224578 5.847214 7.072572 5.375671 4.124305 28 C 7.364726 7.843506 9.450381 7.687261 5.979219 29 C 6.587303 7.114766 8.343138 6.648663 5.509908 30 C 7.548364 8.024814 9.455167 7.708301 6.310055 31 C 8.922859 9.347708 10.754837 9.014323 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466706 4.151375 2.579911 34 H 2.767853 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931638 6.400640 5.626443 43 H 4.948403 5.464100 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359032 6.879085 8.609557 6.922008 4.861908 46 H 4.573184 5.258287 6.231636 4.612147 3.718027 47 H 8.303657 8.740488 10.432162 8.663674 6.875380 48 H 7.050530 7.552780 8.594981 6.975293 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299014 6.832941 4.530034 4.985248 22 C 6.664058 7.300777 1.373746 8.017092 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806560 1.470228 9.274903 9.174915 25 C 4.906908 4.337298 7.253848 5.578288 5.069974 26 C 9.134340 9.162821 2.510949 10.499932 10.528429 27 C 8.129776 7.592929 2.482733 9.429855 8.963020 28 C 10.331749 10.158941 3.780362 11.689535 11.537150 29 C 9.451419 8.762185 3.762700 10.734365 10.121739 30 C 10.479804 9.985239 4.273612 11.801957 11.358466 31 C 11.825691 11.203399 5.702207 13.133290 12.566737 32 H 2.738177 3.859479 4.307831 3.970261 4.827055 33 H 4.139901 4.491909 3.634724 5.471532 5.748346 34 H 2.893779 4.122798 4.799491 4.169900 5.117261 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347140 4.128570 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699278 4.790501 7.109226 4.386672 5.355547 43 H 7.582529 8.339970 2.220425 8.924873 9.593253 44 H 5.794321 4.888788 7.956045 6.362380 5.528001 45 H 9.254837 9.552134 2.745106 10.623697 10.892634 46 H 7.371367 6.637291 2.671093 8.625677 7.994825 47 H 11.260849 11.187182 4.655543 12.627795 12.564473 48 H 9.793121 8.846765 4.630079 11.020843 10.172422 21 22 23 24 25 21 C 0.000000 22 C 6.881907 0.000000 23 C 5.063881 8.855660 0.000000 24 C 7.827612 2.538461 9.809946 0.000000 25 C 2.090980 7.665365 5.625300 7.948188 0.000000 26 C 8.869147 3.026384 11.110375 1.403718 9.062886 27 C 7.996310 3.776907 9.773101 1.403218 7.763317 28 C 9.908419 4.409871 12.216132 2.425840 9.888836 29 C 9.132390 4.958866 11.008128 2.426748 8.707867 30 C 10.032654 5.218558 12.175432 2.803577 9.731561 31 C 11.259249 6.623473 13.446251 4.232192 10.808394 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200938 3.826939 6.131359 4.664268 3.871316 34 H 2.646437 4.615837 5.108658 6.064870 4.137499 35 H 6.403971 4.873247 5.722727 4.902778 6.523931 36 H 6.147268 5.781239 4.315747 6.398497 6.582058 37 H 7.005554 4.632298 5.935099 5.352406 7.591964 38 H 3.674878 5.668584 5.125127 5.630426 3.138569 39 H 4.680241 7.284717 3.372950 7.430686 4.273570 40 H 5.044406 8.517358 2.162736 9.989480 6.329240 41 H 5.767358 9.439580 2.145524 9.847001 5.532921 42 H 1.081130 6.952303 5.157145 8.219123 3.150568 43 H 7.618051 1.080610 9.826926 2.948440 8.470737 44 H 3.136696 8.482504 6.216930 8.509207 1.081487 45 H 9.018290 2.729623 11.352686 2.165551 9.438751 46 H 7.395775 4.042900 8.870584 2.147512 7.057104 47 H 10.758846 5.069039 13.205105 3.408739 10.799484 48 H 9.461154 5.900689 11.162478 3.409931 8.811359 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143536 8.076899 7.522892 8.394714 33 H 5.737290 4.985681 6.842653 6.223792 7.057521 34 H 7.087448 6.531963 8.309358 7.839568 8.647158 35 H 6.243198 4.689274 7.183878 5.876915 7.031763 36 H 7.694164 6.366679 8.754321 7.608198 8.721878 37 H 6.515627 5.540881 7.612555 6.793048 7.738463 38 H 6.950320 5.295602 7.808296 6.372787 7.561273 39 H 8.816594 7.037911 9.704907 8.114779 9.397447 40 H 11.155677 10.252739 12.394144 11.584669 12.596347 41 H 11.226108 9.504226 12.161908 10.585112 11.875159 42 H 9.192572 8.547949 10.312003 9.739869 10.566372 43 H 2.918971 4.322934 4.254899 5.323124 5.299479 44 H 9.622566 8.174515 10.336525 8.997577 10.053723 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375623 3.252961 0.000000 34 H 10.008972 2.605516 1.778923 0.000000 35 H 8.273446 3.059628 4.266717 4.747886 0.000000 36 H 10.001523 2.495852 4.718873 4.526875 1.776025 37 H 9.047416 2.476030 4.855839 4.878031 1.774296 38 H 8.729635 4.034592 2.598107 3.460081 3.490687 39 H 10.546902 4.319926 4.529530 4.581903 3.540352 40 H 13.954413 4.494530 6.149403 4.651210 6.434443 41 H 13.020485 5.807068 6.601174 6.116758 5.550741 42 H 11.839086 4.907537 3.584445 2.546366 6.838152 43 H 6.633715 5.144525 4.666050 5.396514 5.930007 44 H 11.033590 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840286 5.920932 7.093389 6.713302 46 H 4.596591 5.578247 4.518440 6.038725 3.823334 47 H 2.676191 8.953780 7.720547 9.141079 8.206116 48 H 2.676153 8.052316 6.726622 8.371771 6.088299 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410179 7.181038 4.505612 5.348151 4.682230 43 H 6.816210 5.593053 6.662765 8.345202 9.357187 44 H 7.267649 8.338407 3.663386 4.659116 7.148415 45 H 8.007970 6.736558 7.464785 9.317939 11.190508 46 H 5.532270 4.920602 4.403341 6.025975 9.500966 47 H 9.741784 8.530467 8.831879 10.759925 13.294367 48 H 7.851340 7.199989 6.471321 8.093521 11.928970 41 42 43 44 45 41 H 0.000000 42 H 6.227505 0.000000 43 H 10.484702 7.616173 0.000000 44 H 5.801614 4.167719 9.289881 0.000000 45 H 11.662317 9.219402 2.255158 10.080936 0.000000 46 H 8.488822 8.010594 4.795826 7.443578 4.298394 47 H 13.211276 11.115139 4.702440 11.253971 2.452106 48 H 10.531207 10.157146 6.345176 8.983166 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711241165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 888. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2025 888. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000045 -0.000001599 -0.000001018 2 9 -0.000000044 -0.000000398 -0.000000420 3 9 -0.000000375 0.000001976 -0.000000060 4 8 -0.000000057 0.000000812 0.000000310 5 7 0.000000593 -0.000000238 0.000001226 6 7 -0.000000026 -0.000000403 -0.000000546 7 7 0.000000360 0.000000463 0.000001809 8 7 0.000000735 0.000000171 0.000002206 9 7 0.000000120 -0.000000545 0.000000055 10 6 -0.000000017 0.000000322 0.000000026 11 6 -0.000000198 -0.000000003 -0.000000758 12 6 0.000000207 -0.000000339 0.000000576 13 6 -0.000000120 0.000000767 0.000000012 14 6 -0.000000485 0.000000671 -0.000001310 15 6 -0.000000107 -0.000000562 -0.000000863 16 6 -0.000000141 0.000000359 -0.000000128 17 6 -0.000000295 0.000001570 0.000000132 18 6 0.000000011 -0.000001037 -0.000000776 19 6 -0.000000224 0.000000775 -0.000000248 20 6 -0.000000325 0.000001981 0.000000201 21 6 0.000000467 -0.000000274 0.000001776 22 6 0.000000133 -0.000001698 -0.000001022 23 6 -0.000000296 0.000001599 -0.000000088 24 6 -0.000000049 -0.000000968 -0.000000572 25 6 0.000000428 0.000000511 0.000002580 26 6 0.000000038 -0.000001588 -0.000000697 27 6 -0.000000034 -0.000000252 -0.000000202 28 6 0.000000153 -0.000001510 -0.000000399 29 6 -0.000000153 -0.000000138 -0.000000182 30 6 0.000000012 -0.000000770 -0.000000215 31 6 0.000000257 -0.000000567 -0.000000140 32 1 -0.000000233 -0.000000321 -0.000001031 33 1 0.000000302 -0.000000658 0.000000637 34 1 0.000000240 -0.000000849 0.000000377 35 1 -0.000000479 0.000001012 -0.000001109 36 1 -0.000000578 0.000001091 -0.000001337 37 1 -0.000000605 0.000000455 -0.000001906 38 1 0.000000066 0.000000869 0.000000897 39 1 -0.000000243 0.000001872 0.000000375 40 1 -0.000000201 0.000000462 -0.000000410 41 1 -0.000000393 0.000002614 0.000000347 42 1 0.000000535 -0.000000837 0.000001621 43 1 0.000000154 -0.000002339 -0.000001018 44 1 0.000000619 0.000000916 0.000002895 45 1 0.000000174 -0.000002138 -0.000000872 46 1 -0.000000068 0.000000257 -0.000000199 47 1 0.000000223 -0.000001948 -0.000000595 48 1 -0.000000037 0.000000456 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002895 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000037 Search for a local minimum. Step number 90 out of a maximum of 288 All quantities 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 90 DE= 9.09D-12 DEPred=-4.46D-12 R=-2.04D+00 Trust test=-2.04D+00 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00107 0.00218 0.00291 0.00337 0.00503 Eigenvalues --- 0.00625 0.00939 0.01251 0.01498 0.01546 Eigenvalues --- 0.01769 0.01838 0.01959 0.02035 0.02052 Eigenvalues --- 0.02117 0.02125 0.02157 0.02168 0.02173 Eigenvalues --- 0.02185 0.02190 0.02201 0.02219 0.02231 Eigenvalues --- 0.02239 0.02263 0.02270 0.02284 0.02460 Eigenvalues --- 0.02499 0.02800 0.02926 0.04163 0.04579 Eigenvalues --- 0.04840 0.04940 0.05381 0.05463 0.05563 Eigenvalues --- 0.05614 0.05766 0.06380 0.06783 0.07247 Eigenvalues --- 0.07459 0.08531 0.08623 0.09599 0.12445 Eigenvalues --- 0.15184 0.15315 0.15784 0.15993 0.15997 Eigenvalues --- 0.16003 0.16004 0.16005 0.16005 0.16011 Eigenvalues --- 0.16016 0.16022 0.16055 0.16609 0.17706 Eigenvalues --- 0.18211 0.19907 0.20749 0.22043 0.22326 Eigenvalues --- 0.22960 0.23153 0.23432 0.23461 0.23531 Eigenvalues --- 0.23991 0.24250 0.24630 0.24810 0.24970 Eigenvalues --- 0.25046 0.25067 0.25246 0.25466 0.25805 Eigenvalues --- 0.26107 0.27441 0.28533 0.29638 0.30594 Eigenvalues --- 0.31762 0.32634 0.33750 0.34454 0.34476 Eigenvalues --- 0.34634 0.34712 0.34857 0.34975 0.35380 Eigenvalues --- 0.35417 0.35439 0.35463 0.35501 0.35556 Eigenvalues --- 0.35585 0.35725 0.35819 0.35872 0.35919 Eigenvalues --- 0.36058 0.41323 0.41720 0.42123 0.42247 Eigenvalues --- 0.43237 0.44200 0.45144 0.45198 0.46409 Eigenvalues --- 0.46548 0.47102 0.47201 0.47492 0.47770 Eigenvalues --- 0.47952 0.48138 0.48934 0.49428 0.51877 Eigenvalues --- 0.53530 0.54562 0.55162 0.56996 0.58433 Eigenvalues --- 0.61360 0.63650 1.25620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.17068026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06714498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 0.00000 0.00000 2.95216 R17 2.92380 0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09793 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87689 A24 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98159 -0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000381 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.083710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763579 -1.595284 2.560096 2 9 0 -3.572671 -1.272280 1.666698 3 9 0 -6.950197 -1.307320 -1.571101 4 8 0 -0.926175 0.488313 -1.189475 5 7 0 -2.337261 2.045224 0.855994 6 7 0 1.552301 -0.731093 0.280549 7 7 0 -2.056205 2.825222 -0.211310 8 7 0 -3.813805 3.660730 0.926707 9 7 0 8.536353 1.812162 -1.368983 10 6 0 -1.598771 -0.113582 -0.111394 11 6 0 -0.842047 -1.436824 0.230525 12 6 0 -1.565824 0.843136 1.104113 13 6 0 -3.049142 -0.441378 -0.492671 14 6 0 -0.675946 -2.318577 -1.010157 15 6 0 0.497083 -1.198514 0.876662 16 6 0 -3.964459 -0.998955 0.401747 17 6 0 -3.519972 -0.193029 -1.784365 18 6 0 2.634598 -0.650786 1.128932 19 6 0 -5.275865 -1.299043 0.071101 20 6 0 -4.827790 -0.476973 -2.166582 21 6 0 -3.386791 2.555496 1.518580 22 6 0 2.388947 -1.078331 2.411133 23 6 0 -5.685234 -1.026158 -1.225846 24 6 0 3.909280 -0.131162 0.612454 25 6 0 -2.971922 3.777374 -0.126746 26 6 0 5.071589 -0.109596 1.399217 27 6 0 3.974902 0.359327 -0.700608 28 6 0 6.261733 0.388787 0.895860 29 6 0 5.160143 0.859779 -1.215791 30 6 0 6.313210 0.878150 -0.418303 31 6 0 7.538609 1.392778 -0.942227 32 1 0 -1.464036 -1.965966 0.958887 33 1 0 -0.528818 1.131595 1.293883 34 1 0 -1.974419 0.369017 1.996220 35 1 0 -0.042102 -1.822135 -1.746430 36 1 0 -1.646860 -2.529372 -1.465661 37 1 0 -0.212379 -3.269200 -0.733940 38 1 0 -1.187114 1.430107 -1.201654 39 1 0 -2.826928 0.228642 -2.503485 40 1 0 -5.949623 -1.729891 0.802031 41 1 0 -5.179894 -0.279668 -3.172807 42 1 0 -3.793334 2.101885 2.411778 43 1 0 3.058307 -1.114267 3.258708 44 1 0 -3.024294 4.579926 -0.849782 45 1 0 5.054294 -0.489499 2.415272 46 1 0 3.078657 0.343017 -1.310311 47 1 0 7.153801 0.399670 1.512902 48 1 0 5.198861 1.237793 -2.231939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755116 4.678916 0.000000 4 O 4.610415 4.273330 6.297522 0.000000 5 N 5.076660 3.631710 6.197542 2.932419 0.000000 6 N 2.562273 5.336631 8.720845 3.129020 4.813291 7 N 5.930661 4.755639 6.548137 2.773971 1.351490 8 N 7.158637 4.994028 6.384162 4.783394 2.189758 9 N 9.352239 12.859145 15.798901 9.556372 11.101366 10 C 3.861735 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089656 6.369626 2.393665 3.840773 12 C 3.673131 2.969667 6.385351 2.407405 1.449722 13 C 5.018737 2.372205 4.138974 2.420093 2.916996 14 C 3.916898 4.080601 6.379931 2.823721 5.028444 15 C 1.749970 4.146384 7.839986 3.023239 4.307641 16 C 5.231483 1.352148 3.591915 3.738331 3.481543 17 C 6.260149 3.616268 3.612973 2.746980 3.657879 18 C 2.537916 6.261441 9.979455 4.399053 5.662363 19 C 6.538940 2.333992 2.345268 4.868624 4.520572 20 C 7.406451 4.111189 2.355565 4.136316 4.658345 21 C 5.961484 3.835148 6.096339 4.202551 1.341979 22 C 1.712090 6.011047 10.155306 5.138947 5.874699 23 C 7.499630 3.590308 1.341039 4.994355 4.997637 24 C 3.978994 7.641542 11.139098 5.197338 6.619309 25 C 7.073792 5.392248 6.615659 4.016515 2.090194 26 C 4.702538 8.726203 12.441089 6.559878 7.734947 27 C 4.976474 8.076642 11.085724 4.927087 6.716299 28 C 6.077493 10.003441 13.546874 7.484955 8.757173 29 C 6.294000 9.440152 12.307840 6.097701 7.868205 30 C 6.766619 10.329676 13.491597 7.290773 8.821368 31 C 8.191203 11.720476 14.751661 8.516558 10.059428 32 H 2.768310 2.329922 6.077221 3.305788 4.106428 33 H 3.272530 3.896492 7.442483 2.595914 2.072904 34 H 3.416587 2.314487 6.347776 3.355846 2.059476 35 H 4.387112 4.941326 6.929470 2.535735 5.195848 36 H 4.784292 3.885961 5.443336 3.114817 5.176260 37 H 3.821670 4.587191 7.067391 3.851742 5.940212 38 H 5.206626 4.606650 6.390863 0.977350 2.436211 39 H 6.469799 4.494366 4.497763 2.325277 3.850434 40 H 6.940892 2.570400 2.609880 5.841365 5.225281 41 H 8.361931 5.195118 2.599136 4.755788 5.451323 42 H 5.869967 3.462489 6.119787 4.877831 2.131624 43 H 2.446470 6.821241 11.114607 6.183097 6.698326 44 H 8.006776 6.393881 7.112854 4.610726 3.131517 45 H 4.433280 8.694690 12.675481 7.050981 7.968140 46 H 4.908833 7.464042 10.167081 4.009288 6.076394 47 H 6.775794 10.857084 14.537801 8.520370 9.655032 48 H 7.117700 9.921674 12.430363 6.258156 8.184156 6 7 8 9 10 6 N 0.000000 7 N 5.090247 0.000000 8 N 6.964246 2.254399 0.000000 9 N 7.613546 10.703681 12.697000 0.000000 10 C 3.234841 2.975868 4.497717 10.392822 0.000000 11 C 2.496690 4.453586 5.941470 10.053294 1.562213 12 C 3.588755 2.428883 3.608840 10.445535 1.547208 13 C 4.674942 3.425750 4.407565 11.835120 1.535057 14 C 3.025081 5.385344 7.024934 10.102387 2.553700 15 C 1.298968 4.888089 6.496038 8.873385 2.558503 16 C 5.524589 4.317592 4.691582 12.934766 2.577534 17 C 5.502848 3.704991 4.720986 12.228994 2.548756 18 C 1.377523 5.990201 7.759637 6.865596 4.443918 19 C 6.854947 5.239802 5.241090 14.231332 3.867770 20 C 6.838026 4.733842 5.264711 13.582217 3.844791 21 C 6.060447 2.199029 1.324461 12.290318 3.602472 22 C 2.315153 6.471035 7.945838 7.773984 4.816199 23 C 7.398527 5.388160 5.486588 14.502761 4.332895 24 C 2.454674 6.708636 8.609485 5.395592 5.555438 25 C 6.400059 1.323738 1.353564 11.740767 4.126174 26 C 3.744738 7.874795 9.663791 4.833288 6.839274 27 C 2.832081 6.534087 8.614602 4.833662 5.624646 28 C 4.879701 8.737856 10.593537 3.511325 7.940684 29 C 4.217396 7.546365 9.641959 3.511310 6.917372 30 C 5.073884 8.595407 10.588117 2.592015 7.979797 31 C 6.468530 9.728647 11.726629 1.163399 9.297909 32 H 3.329166 4.967444 6.097717 10.940796 2.143591 33 H 2.971112 2.732560 4.162028 9.472663 2.161034 34 H 4.073270 3.303456 3.919511 11.130301 2.194551 35 H 2.800204 5.292554 7.171695 9.324188 2.831203 36 H 4.064196 5.514765 6.981148 11.070506 2.769908 37 H 3.253502 6.388647 7.984481 10.137250 3.502509 38 H 3.791057 1.918970 4.050321 9.732409 1.934193 39 H 5.277271 3.548282 4.951703 11.529041 2.710643 40 H 7.586066 6.077385 5.799660 15.069935 4.730403 41 H 7.579704 5.307376 5.847987 13.991604 4.714263 42 H 6.414337 3.228223 2.153102 12.899585 4.011334 43 H 3.359212 7.329312 8.687044 7.745224 5.835009 44 H 7.101394 2.103291 2.150387 11.898683 4.960479 45 H 4.108450 8.273179 9.903706 5.634089 7.126614 46 H 2.452408 5.808266 7.969787 5.652281 4.850176 47 H 5.845863 9.678864 11.457160 3.494545 8.916797 48 H 4.846287 7.696677 9.852706 3.494775 7.247807 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069808 0.000000 15 C 1.505840 2.911298 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814340 4.491183 17 C 3.574645 3.638082 1.397080 3.633982 4.922276 18 C 3.675874 4.458247 5.914249 4.279828 2.220949 19 C 4.438823 4.406864 2.451882 4.834027 5.829749 20 C 4.749062 4.804223 2.442711 4.686857 6.175454 21 C 4.906468 2.533748 3.624968 6.123706 5.439589 22 C 3.914446 4.586998 6.197628 4.757836 2.438891 23 C 5.074064 5.088468 2.797945 5.177820 6.532327 24 C 4.942239 5.582808 7.052458 5.333099 3.584987 25 C 5.643746 3.478775 4.235296 6.573624 6.148194 26 C 6.172395 6.711933 8.344794 6.612023 4.731269 27 C 5.224573 5.847285 7.072592 5.375628 4.124303 28 C 7.364728 7.843498 9.450375 7.687270 5.979221 29 C 6.587298 7.114835 8.343157 6.648622 5.509906 30 C 7.548362 8.024846 9.455173 7.708285 6.310055 31 C 8.922857 9.347744 10.754845 9.014304 7.720507 32 H 1.094245 2.814694 2.635137 2.150013 2.107542 33 H 2.797431 1.092979 3.466706 4.151377 2.579913 34 H 2.767853 1.089768 2.829549 4.236448 3.133510 35 H 2.167193 4.189391 3.538459 1.091014 2.749589 36 H 2.172195 4.240768 2.696817 1.092974 3.442986 37 H 2.164319 4.703356 4.012731 1.093103 2.717557 38 H 3.223275 2.409257 2.733543 3.788218 3.750409 39 H 3.766741 3.870756 2.131121 3.653091 4.950881 40 H 5.147799 5.092093 3.427726 5.607338 6.468999 41 H 5.633702 5.710887 3.427738 5.396272 7.033531 42 H 5.098081 2.873367 3.931645 6.400643 5.626446 43 H 4.948403 5.464091 7.199066 5.798122 3.498729 44 H 6.490805 4.461888 5.034048 7.289019 6.983630 45 H 6.359039 6.879027 8.609537 6.922048 4.861912 46 H 4.573175 5.258400 6.231671 4.612073 3.718022 47 H 8.303661 8.740459 10.432148 8.663696 6.875382 48 H 7.050522 7.552877 8.595011 6.975233 6.140497 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648125 6.824630 0.000000 19 C 1.385340 2.783735 8.007164 0.000000 20 C 2.759370 1.391798 8.159526 2.425654 0.000000 21 C 3.770297 4.299020 6.832949 4.530040 4.985255 22 C 6.664060 7.300772 1.373746 8.017094 8.567286 23 C 2.368727 2.386296 8.654795 1.387127 1.386289 24 C 7.924217 7.806558 1.470228 9.274907 9.174913 25 C 4.906908 4.337299 7.253854 5.578288 5.069974 26 C 9.134335 9.162809 2.510949 10.499928 10.528419 27 C 8.129795 7.592941 2.482733 9.429869 8.963028 28 C 10.331746 10.158930 3.780363 11.689533 11.537141 29 C 9.451438 8.762196 3.762700 10.734378 10.121745 30 C 10.479812 9.985239 4.273612 11.801963 11.358464 31 C 11.825701 11.203400 5.702208 13.133297 12.566735 32 H 2.738180 3.859483 4.307832 3.970264 4.827059 33 H 4.139901 4.491908 3.634734 5.471531 5.748345 34 H 2.893778 4.122797 4.799503 4.169899 5.117260 35 H 4.547216 3.840703 4.099328 5.565009 4.988868 36 H 3.346737 3.011414 5.347138 4.128562 3.849928 37 H 4.530110 4.637498 4.293211 5.492586 5.581310 38 H 4.023044 2.901094 4.936318 5.077996 4.221677 39 H 3.352811 1.084089 6.617863 3.867765 2.148219 40 H 2.152991 3.867117 8.657955 1.083438 3.411888 41 H 3.843448 2.165784 8.927988 3.401658 1.084156 42 H 3.699286 4.790509 7.109234 4.386682 5.355557 43 H 7.582530 8.339965 2.220426 8.924876 9.593250 44 H 5.794321 4.888788 7.956050 6.362380 5.528000 45 H 9.254822 9.552114 2.745107 10.623686 10.892618 46 H 7.371398 6.637317 2.671093 8.625700 7.994841 47 H 11.260840 11.187166 4.655543 12.627787 12.564459 48 H 9.793149 8.846785 4.630078 11.020862 10.172434 21 22 23 24 25 21 C 0.000000 22 C 6.881896 0.000000 23 C 5.063888 8.855661 0.000000 24 C 7.827633 2.538461 9.809947 0.000000 25 C 2.090980 7.665351 5.625300 7.948208 0.000000 26 C 8.869112 3.026383 11.110368 1.403718 9.062846 27 C 7.996404 3.776910 9.773109 1.403218 7.763422 28 C 9.908402 4.409871 12.216126 2.425841 9.888814 29 C 9.132487 4.958869 11.008136 2.426748 8.707977 30 C 10.032697 5.218559 12.175432 2.803578 9.731607 31 C 11.259300 6.623475 13.446252 4.232193 10.808449 32 H 4.945084 4.212171 4.845081 5.688501 6.036411 33 H 3.200936 3.826927 6.131358 4.664291 3.871316 34 H 2.646436 4.615835 5.108657 6.064891 4.137498 35 H 6.403974 4.873250 5.722720 4.902769 6.523934 36 H 6.147270 5.781244 4.315741 6.398489 6.582060 37 H 7.005556 4.632309 5.935094 5.352395 7.591967 38 H 3.674881 5.668572 5.125125 5.630434 3.138571 39 H 4.680245 7.284710 3.372950 7.430682 4.273570 40 H 5.044412 8.517363 2.162736 9.989486 6.329241 41 H 5.767364 9.439576 2.145524 9.846996 5.532921 42 H 1.081130 6.952292 5.157155 8.219144 3.150568 43 H 7.618037 1.080610 9.826927 2.948441 8.470720 44 H 3.136696 8.482489 6.216929 8.509227 1.081487 45 H 9.018202 2.729619 11.352674 2.165551 9.438655 46 H 7.395925 4.042904 8.870601 2.147511 7.057276 47 H 10.758796 5.069037 13.205095 3.408739 10.799426 48 H 9.461297 5.900692 11.162491 3.409931 8.811527 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412601 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428616 32 H 6.808406 6.143530 8.076902 7.522886 8.394712 33 H 5.737265 4.985768 6.842643 6.223876 7.057560 34 H 7.087434 6.532029 8.309355 7.839633 8.647192 35 H 6.243214 4.689226 7.183885 5.876869 7.031745 36 H 7.694180 6.366640 8.754329 7.608158 8.721862 37 H 6.515656 5.540816 7.612571 6.792984 7.738439 38 H 6.950294 5.295662 7.808281 6.372845 7.561293 39 H 8.816579 7.037921 9.704893 8.114789 9.397444 40 H 11.155675 10.252753 12.394144 11.584684 12.596354 41 H 11.226096 9.504229 12.161896 10.585113 11.875153 42 H 9.192540 8.548038 10.311988 9.739961 10.566414 43 H 2.918968 4.322940 4.254898 5.323130 5.299483 44 H 9.622523 8.174623 10.336499 8.997693 10.053770 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795050 0.000000 33 H 8.375666 3.252958 0.000000 34 H 10.009009 2.605512 1.778923 0.000000 35 H 8.273426 3.059628 4.266722 4.747887 0.000000 36 H 10.001504 2.495853 4.718874 4.526872 1.776025 37 H 9.047388 2.476031 4.855841 4.878031 1.774296 38 H 8.729659 4.034592 2.598109 3.460081 3.490689 39 H 10.546900 4.319930 4.529529 4.581902 3.540350 40 H 13.954422 4.494532 6.149402 4.651209 6.434436 41 H 13.020479 5.807073 6.601173 6.116756 5.550735 42 H 11.839135 4.907538 3.584441 2.546365 6.838155 43 H 6.633720 5.144526 4.666037 5.396512 5.930010 44 H 11.033648 6.968098 4.765888 5.189771 7.119258 45 H 4.581221 6.840295 5.920861 7.093340 6.713340 46 H 4.596592 5.578236 4.518579 6.038825 3.823247 47 H 2.676192 8.953785 7.720512 9.141058 8.206137 48 H 2.676154 8.052306 6.726738 8.371860 6.088232 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994814 4.822069 0.000000 39 H 3.174316 4.711906 2.413974 0.000000 40 H 4.929032 6.135523 6.056552 4.951112 0.000000 41 H 4.523034 6.289799 4.769807 2.498563 4.300578 42 H 6.410181 7.181040 4.505614 5.348157 4.682240 43 H 6.816215 5.593064 6.662753 8.345194 9.357192 44 H 7.267651 8.338409 3.663387 4.659116 7.148414 45 H 8.008008 6.736625 7.464732 9.317916 11.190501 46 H 5.532202 4.920490 4.403451 6.026001 9.500988 47 H 9.741805 8.530504 8.831845 10.759905 13.294362 48 H 7.851281 7.199895 6.471410 8.093541 11.928990 41 42 43 44 45 41 H 0.000000 42 H 6.227514 0.000000 43 H 10.484698 7.616161 0.000000 44 H 5.801613 4.167719 9.289863 0.000000 45 H 11.662301 9.219317 2.255146 10.080835 0.000000 46 H 8.488833 8.010732 4.795834 7.443756 4.298394 47 H 13.211260 11.115092 4.702437 11.253908 2.452105 48 H 10.531214 10.157280 6.345184 8.983345 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623743 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8705318985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 335. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3400 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 335. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000061 -0.000001574 -0.000000977 2 9 -0.000000094 -0.000000414 -0.000000401 3 9 -0.000000417 0.000001977 -0.000000083 4 8 -0.000000067 0.000000882 0.000000355 5 7 0.000000101 0.000000088 0.000001558 6 7 -0.000000270 -0.000000359 -0.000000761 7 7 0.000000550 0.000000370 0.000001643 8 7 0.000000485 -0.000000226 0.000002706 9 7 0.000000080 -0.000000542 0.000000076 10 6 -0.000000023 0.000000009 -0.000000015 11 6 -0.000000349 0.000000080 -0.000000952 12 6 0.000000223 -0.000000297 0.000000683 13 6 -0.000000208 0.000000776 0.000000024 14 6 -0.000000542 0.000000682 -0.000001394 15 6 -0.000000032 -0.000000533 -0.000000772 16 6 -0.000000121 0.000000416 -0.000000331 17 6 -0.000000161 0.000001586 0.000000268 18 6 0.000000031 -0.000001107 -0.000000627 19 6 -0.000000194 0.000000788 -0.000000205 20 6 -0.000000338 0.000001983 0.000000185 21 6 0.000000618 -0.000000486 0.000001804 22 6 -0.000000018 -0.000001845 -0.000000850 23 6 -0.000000307 0.000001538 0.000000038 24 6 0.000000153 -0.000000931 -0.000000502 25 6 0.000000754 0.000000643 0.000002209 26 6 0.000000243 -0.000001549 -0.000000630 27 6 -0.000000024 -0.000000192 -0.000000367 28 6 0.000000099 -0.000001493 -0.000000622 29 6 0.000000162 -0.000000027 -0.000000079 30 6 0.000000096 -0.000000718 -0.000000265 31 6 -0.000000029 -0.000000699 -0.000000031 32 1 -0.000000204 -0.000000319 -0.000001060 33 1 0.000000283 -0.000000641 0.000000650 34 1 0.000000327 -0.000000804 0.000000320 35 1 -0.000000460 0.000000999 -0.000001107 36 1 -0.000000544 0.000001129 -0.000001247 37 1 -0.000000576 0.000000473 -0.000001861 38 1 0.000000130 0.000000835 0.000000881 39 1 -0.000000271 0.000001822 0.000000366 40 1 -0.000000213 0.000000474 -0.000000436 41 1 -0.000000425 0.000002613 0.000000300 42 1 0.000000645 -0.000000680 0.000001397 43 1 0.000000144 -0.000002312 -0.000001053 44 1 0.000000586 0.000001023 0.000002808 45 1 0.000000180 -0.000002201 -0.000000934 46 1 -0.000000170 0.000000292 -0.000000211 47 1 0.000000186 -0.000002009 -0.000000613 48 1 -0.000000077 0.000000480 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002808 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000071 Search for a local minimum. Step number 91 out of a maximum of 288 All quantities 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 91 DE= -8.64D-12 DEPred=-2.08D-11 R= 4.15D-01 Trust test= 4.15D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00105 0.00209 0.00291 0.00340 0.00504 Eigenvalues --- 0.00619 0.00937 0.01238 0.01498 0.01551 Eigenvalues --- 0.01769 0.01838 0.01958 0.02035 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02173 Eigenvalues --- 0.02185 0.02191 0.02201 0.02220 0.02231 Eigenvalues --- 0.02239 0.02263 0.02270 0.02285 0.02459 Eigenvalues --- 0.02500 0.02796 0.02924 0.04160 0.04604 Eigenvalues --- 0.04856 0.04940 0.05380 0.05475 0.05568 Eigenvalues --- 0.05619 0.05765 0.06366 0.06765 0.07244 Eigenvalues --- 0.07432 0.08520 0.08628 0.09588 0.12470 Eigenvalues --- 0.15239 0.15328 0.15784 0.15992 0.15998 Eigenvalues --- 0.16003 0.16004 0.16005 0.16005 0.16011 Eigenvalues --- 0.16016 0.16022 0.16062 0.16626 0.17707 Eigenvalues --- 0.18240 0.19918 0.20648 0.22046 0.22337 Eigenvalues --- 0.22960 0.23187 0.23417 0.23465 0.23527 Eigenvalues --- 0.23990 0.24257 0.24638 0.24828 0.24973 Eigenvalues --- 0.25049 0.25066 0.25259 0.25490 0.25804 Eigenvalues --- 0.26160 0.27461 0.28535 0.29663 0.30592 Eigenvalues --- 0.31765 0.32635 0.33742 0.34455 0.34477 Eigenvalues --- 0.34637 0.34720 0.34869 0.34988 0.35377 Eigenvalues --- 0.35417 0.35439 0.35462 0.35502 0.35560 Eigenvalues --- 0.35585 0.35724 0.35820 0.35874 0.35932 Eigenvalues --- 0.36088 0.41322 0.41751 0.42100 0.42246 Eigenvalues --- 0.43236 0.44183 0.45144 0.45198 0.46363 Eigenvalues --- 0.46550 0.47093 0.47220 0.47490 0.47767 Eigenvalues --- 0.47947 0.48138 0.48931 0.49464 0.51908 Eigenvalues --- 0.53515 0.54571 0.55177 0.56997 0.58430 Eigenvalues --- 0.61370 0.63610 1.25620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-7.98867387D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37692 0.62308 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95216 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 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3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 -0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 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 0.000038 0.000004 NO Predicted change in Energy=-3.827868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595298 2.560097 2 9 0 -3.572669 -1.272265 1.666709 3 9 0 -6.950204 -1.307319 -1.571080 4 8 0 -0.926174 0.488296 -1.189485 5 7 0 -2.337249 2.045230 0.855974 6 7 0 1.552299 -0.731093 0.280554 7 7 0 -2.056188 2.825219 -0.211334 8 7 0 -3.813795 3.660734 0.926668 9 7 0 8.536341 1.812197 -1.368967 10 6 0 -1.598769 -0.113587 -0.111398 11 6 0 -0.842049 -1.436829 0.230530 12 6 0 -1.565816 0.843141 1.104102 13 6 0 -3.049142 -0.441382 -0.492668 14 6 0 -0.675950 -2.318590 -1.010146 15 6 0 0.497082 -1.198518 0.876667 16 6 0 -3.964459 -0.998949 0.401757 17 6 0 -3.519975 -0.193042 -1.784362 18 6 0 2.634598 -0.650793 1.128934 19 6 0 -5.275867 -1.299034 0.071117 20 6 0 -4.827796 -0.476984 -2.166574 21 6 0 -3.386783 2.555505 1.518551 22 6 0 2.388949 -1.078345 2.411133 23 6 0 -5.685238 -1.026159 -1.225831 24 6 0 3.909278 -0.131163 0.612458 25 6 0 -2.971907 3.777371 -0.126782 26 6 0 5.071603 -0.109656 1.399199 27 6 0 3.974882 0.359393 -0.700581 28 6 0 6.261744 0.388736 0.895845 29 6 0 5.160120 0.859854 -1.215760 30 6 0 6.313202 0.878167 -0.418293 31 6 0 7.538599 1.392805 -0.942214 32 1 0 -1.464039 -1.965964 0.958895 33 1 0 -0.528808 1.131598 1.293866 34 1 0 -1.974409 0.369031 1.996214 35 1 0 -0.042105 -1.822155 -1.746423 36 1 0 -1.646865 -2.529386 -1.465647 37 1 0 -0.212384 -3.269212 -0.733922 38 1 0 -1.187107 1.430092 -1.201670 39 1 0 -2.826932 0.228621 -2.503488 40 1 0 -5.949624 -1.729874 0.802053 41 1 0 -5.179901 -0.279686 -3.172799 42 1 0 -3.793330 2.101901 2.411750 43 1 0 3.058310 -1.114281 3.258708 44 1 0 -3.024276 4.579919 -0.849824 45 1 0 5.054322 -0.489616 2.415233 46 1 0 3.078625 0.343127 -1.310267 47 1 0 7.153824 0.399572 1.512870 48 1 0 5.198824 1.237921 -2.231889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076675 3.631711 6.197542 2.932418 0.000000 6 N 2.562273 5.336627 8.720845 3.129018 4.813279 7 N 5.930675 4.755643 6.548143 2.773971 1.351490 8 N 7.158655 4.994024 6.384149 4.783389 2.189757 9 N 9.352238 12.859135 15.798902 9.556366 11.101335 10 C 3.861742 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673145 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916995 14 C 3.916892 4.080604 6.379935 2.823719 5.028443 15 C 1.749970 4.146382 7.839986 3.023241 4.307640 16 C 5.231484 1.352148 3.591915 3.738332 3.481544 17 C 6.260152 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261437 9.979455 4.399056 5.662359 19 C 6.538940 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658345 21 C 5.961502 3.835144 6.096327 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138955 5.874707 23 C 7.499630 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641537 11.139099 5.197338 6.619296 25 C 7.073808 5.392249 6.615657 4.016512 2.090194 26 C 4.702538 8.726205 12.441093 6.559891 7.734967 27 C 4.976474 8.076626 11.085721 4.927068 6.716242 28 C 6.077493 10.003441 13.546878 7.484964 8.757183 29 C 6.293999 9.440136 12.307837 6.097682 7.868148 30 C 6.766619 10.329668 13.491598 7.290769 8.821343 31 C 8.191203 11.720467 14.751662 8.516552 10.059399 32 H 2.768309 2.329922 6.077219 3.305788 4.106430 33 H 3.272549 3.896493 7.442484 2.595914 2.072904 34 H 3.416598 2.314489 6.347777 3.355846 2.059476 35 H 4.387107 4.941329 6.929475 2.535733 5.195846 36 H 4.784286 3.885966 5.443341 3.114815 5.176260 37 H 3.821657 4.587193 7.067395 3.851741 5.940211 38 H 5.206636 4.606651 6.390866 0.977350 2.436210 39 H 6.469804 4.494366 4.497763 2.325277 3.850433 40 H 6.940890 2.570399 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451323 42 H 5.869985 3.462481 6.119769 4.877827 2.131624 43 H 2.446470 6.821239 11.114606 6.183105 6.698335 44 H 8.006793 6.393882 7.112854 4.610723 3.131517 45 H 4.433281 8.694700 12.675488 7.051003 7.968191 46 H 4.908832 7.464019 10.167075 4.009249 6.076302 47 H 6.775795 10.857088 14.537807 8.520386 9.655059 48 H 7.117699 9.921652 12.430358 6.258126 8.184072 6 7 8 9 10 6 N 0.000000 7 N 5.090234 0.000000 8 N 6.964235 2.254399 0.000000 9 N 7.613546 10.703644 12.696963 0.000000 10 C 3.234836 2.975870 4.497713 10.392813 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588744 2.428883 3.608840 10.445511 1.547208 13 C 4.674940 3.425754 4.407557 11.835115 1.535057 14 C 3.025086 5.385344 7.024929 10.102399 2.553699 15 C 1.298968 4.888087 6.496037 8.873385 2.558503 16 C 5.524586 4.317596 4.691574 12.934759 2.577534 17 C 5.502848 3.704995 4.720975 12.228994 2.548756 18 C 1.377523 5.990196 7.759635 6.865595 4.443918 19 C 6.854945 5.239807 5.241080 14.231328 3.867771 20 C 6.838026 4.733848 5.264698 13.582219 3.844791 21 C 6.060436 2.199029 1.324460 12.290286 3.602468 22 C 2.315154 6.471043 7.945850 7.773983 4.816203 23 C 7.398527 5.388165 5.486576 14.502761 4.332895 24 C 2.454674 6.708622 8.609475 5.395592 5.555434 25 C 6.400047 1.323738 1.353564 11.740728 4.126173 26 C 3.744737 7.874815 9.663820 4.833288 6.839282 27 C 2.832083 6.534023 8.614538 4.833662 5.624627 28 C 4.879701 8.737865 10.593555 3.511325 7.940688 29 C 4.217398 7.546300 9.641892 3.511309 6.917354 30 C 5.073885 8.595378 10.588090 2.592015 7.979790 31 C 6.468531 9.728614 11.726596 1.163399 9.297900 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971098 2.732557 4.162031 9.472635 2.161034 34 H 4.073258 3.303456 3.919512 11.130276 2.194551 35 H 2.800210 5.292552 7.171689 9.324201 2.831203 36 H 4.064201 5.514766 6.981142 11.070519 2.769908 37 H 3.253508 6.388646 7.984477 10.137268 3.502509 38 H 3.791049 1.918970 4.050317 9.732391 1.934193 39 H 5.277272 3.548286 4.951693 11.529043 2.710643 40 H 7.586064 6.077391 5.799651 15.069930 4.730404 41 H 7.579705 5.307381 5.847973 13.991608 4.714263 42 H 6.414327 3.228223 2.153102 12.899555 4.011329 43 H 3.359212 7.329321 8.687059 7.745222 5.835014 44 H 7.101382 2.103291 2.150387 11.898641 4.960478 45 H 4.108447 8.273231 9.903774 5.634089 7.126632 46 H 2.452413 5.808161 7.969682 5.652281 4.850143 47 H 5.845861 9.678893 11.457202 3.494545 8.916808 48 H 4.846290 7.696581 9.852604 3.494774 7.247780 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834031 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624959 6.123701 5.439587 22 C 3.914446 4.587004 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177824 6.532327 24 C 4.942240 5.582797 7.052457 5.333104 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172394 6.711946 8.344801 6.612012 4.731268 27 C 5.224576 5.847240 7.072580 5.375655 4.124304 28 C 7.364727 7.843503 9.450379 7.687264 5.979220 29 C 6.587301 7.114791 8.343145 6.648647 5.509907 30 C 7.548363 8.024826 9.455170 7.708294 6.310055 31 C 8.922858 9.347721 10.754840 9.014315 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107542 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767853 1.089768 2.829550 4.236449 3.133507 35 H 2.167194 4.189390 3.538461 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788216 3.750409 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607342 6.468998 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931634 6.400638 5.626445 43 H 4.948403 5.464098 7.199069 5.798118 3.498729 44 H 6.490804 4.461888 5.034048 7.289016 6.983628 45 H 6.359035 6.879065 8.609550 6.922022 4.861910 46 H 4.573180 5.258328 6.231649 4.612120 3.718025 47 H 8.303659 8.740478 10.432157 8.663682 6.875381 48 H 7.050527 7.552816 8.594992 6.975271 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648124 6.824632 0.000000 19 C 1.385340 2.783735 8.007163 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770289 4.299010 6.832947 4.530031 4.985243 22 C 6.664059 7.300776 1.373746 8.017094 8.567289 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274905 9.174915 25 C 4.906908 4.337295 7.253851 5.578287 5.069971 26 C 9.134338 9.162817 2.510949 10.499931 10.528426 27 C 8.129783 7.592934 2.482733 9.429860 8.963024 28 C 10.331748 10.158937 3.780363 11.689535 11.537147 29 C 9.451426 8.762189 3.762700 10.734370 10.121741 30 C 10.479807 9.985239 4.273612 11.801960 11.358466 31 C 11.825695 11.203400 5.702208 13.133293 12.566737 32 H 2.738178 3.859480 4.307831 3.970262 4.827057 33 H 4.139902 4.491908 3.634729 5.471532 5.748345 34 H 2.893779 4.122798 4.799496 4.169900 5.117261 35 H 4.547219 3.840706 4.099330 5.565013 4.988872 36 H 3.346741 3.011416 5.347139 4.128567 3.849931 37 H 4.530113 4.637500 4.293211 5.492590 5.581312 38 H 4.023046 2.901098 4.936317 5.077999 4.221681 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699273 4.790495 7.109233 4.386666 5.355540 43 H 7.582530 8.339969 2.220425 8.924875 9.593252 44 H 5.794321 4.888786 7.956046 6.362380 5.527999 45 H 9.254832 9.552127 2.745107 10.623693 10.892629 46 H 7.371378 6.637301 2.671093 8.625686 7.994831 47 H 11.260846 11.187177 4.655543 12.627793 12.564468 48 H 9.793132 8.846773 4.630079 11.020850 10.172426 21 22 23 24 25 21 C 0.000000 22 C 6.881907 0.000000 23 C 5.063877 8.855661 0.000000 24 C 7.827623 2.538461 9.809947 0.000000 25 C 2.090980 7.665361 5.625298 7.948195 0.000000 26 C 8.869138 3.026384 11.110373 1.403718 9.062872 27 C 7.996346 3.776908 9.773104 1.403218 7.763356 28 C 9.908416 4.409871 12.216130 2.425840 9.888828 29 C 9.132428 4.958867 11.008131 2.426748 8.707907 30 C 10.032673 5.218558 12.175432 2.803578 9.731578 31 C 11.259271 6.623474 13.446252 4.232193 10.808414 32 H 4.945082 4.212170 4.845079 5.688501 6.036411 33 H 3.200939 3.826936 6.131359 4.664277 3.871316 34 H 2.646437 4.615837 5.108658 6.064878 4.137499 35 H 6.403969 4.873248 5.722724 4.902775 6.523930 36 H 6.147265 5.781241 4.315746 6.398494 6.582058 37 H 7.005552 4.632301 5.935098 5.352401 7.591964 38 H 3.674877 5.668578 5.125128 5.630428 3.138568 39 H 4.680236 7.284715 3.372950 7.430685 4.273567 40 H 5.044403 8.517361 2.162736 9.989483 6.329241 41 H 5.767352 9.439579 2.145524 9.847000 5.532917 42 H 1.081130 6.952304 5.157138 8.219135 3.150568 43 H 7.618051 1.080610 9.826927 2.948440 8.470733 44 H 3.136696 8.482499 6.216929 8.509214 1.081487 45 H 9.018262 2.729622 11.352682 2.165551 9.438717 46 H 7.395831 4.042902 8.870590 2.147512 7.057166 47 H 10.758832 5.069038 13.205102 3.408739 10.799463 48 H 9.461208 5.900690 11.162483 3.409931 8.811420 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522889 8.394713 33 H 5.737282 4.985713 6.842650 6.223823 7.057536 34 H 7.087443 6.531988 8.309358 7.839592 8.647171 35 H 6.243204 4.689256 7.183880 5.876898 7.031757 36 H 7.694170 6.366664 8.754324 7.608183 8.721872 37 H 6.515637 5.540856 7.612560 6.793023 7.738453 38 H 6.950309 5.295623 7.808289 6.372807 7.561279 39 H 8.816589 7.037915 9.704903 8.114783 9.397446 40 H 11.155677 10.252744 12.394145 11.584675 12.596350 41 H 11.226104 9.504228 12.161904 10.585112 11.875157 42 H 9.192566 8.547985 10.312003 9.739907 10.566392 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622550 8.174553 10.336515 8.997618 10.053739 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375639 3.252961 0.000000 34 H 10.008986 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266719 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526874 1.776025 37 H 9.047404 2.476030 4.855840 4.878031 1.774296 38 H 8.729642 4.034592 2.598106 3.460080 3.490687 39 H 10.546901 4.319928 4.529529 4.581902 3.540351 40 H 13.954417 4.494531 6.149403 4.651210 6.434440 41 H 13.020483 5.807070 6.601173 6.116757 5.550739 42 H 11.839109 4.907536 3.584446 2.546366 6.838150 43 H 6.633717 5.144526 4.666047 5.396515 5.930008 44 H 11.033610 6.968098 4.765887 5.189772 7.119254 45 H 4.581221 6.840289 5.920907 7.093372 6.713316 46 H 4.596591 5.578243 4.518491 6.038762 3.823301 47 H 2.676192 8.953782 7.720535 9.141072 8.206124 48 H 2.676153 8.052312 6.726665 8.371804 6.088274 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822067 0.000000 39 H 3.174315 4.711906 2.413978 0.000000 40 H 4.929038 6.135528 6.056555 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410175 7.181036 4.505610 5.348146 4.682225 43 H 6.816211 5.593056 6.662760 8.345200 9.357189 44 H 7.267649 8.338406 3.663385 4.659113 7.148416 45 H 8.007984 6.736582 7.464764 9.317931 11.190506 46 H 5.532245 4.920560 4.403380 6.025984 9.500974 47 H 9.741791 8.530480 8.831865 10.759919 13.294366 48 H 7.851318 7.199953 6.471352 8.093529 11.928978 41 42 43 44 45 41 H 0.000000 42 H 6.227498 0.000000 43 H 10.484701 7.616176 0.000000 44 H 5.801611 4.167719 9.289876 0.000000 45 H 11.662312 9.219378 2.255154 10.080899 0.000000 46 H 8.488827 8.010646 4.795829 7.443642 4.298394 47 H 13.211271 11.115129 4.702439 11.253948 2.452105 48 H 10.531210 10.157198 6.345179 8.983230 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709495489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2402. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2451 753. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3367 448. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000007 -0.000001577 -0.000001069 2 9 -0.000000026 -0.000000399 -0.000000382 3 9 -0.000000393 0.000001974 -0.000000067 4 8 -0.000000079 0.000000820 0.000000319 5 7 0.000000356 -0.000000103 0.000001388 6 7 -0.000000147 -0.000000424 -0.000000657 7 7 0.000000409 0.000000439 0.000001740 8 7 0.000000643 0.000000037 0.000002492 9 7 0.000000125 -0.000000549 0.000000053 10 6 -0.000000062 0.000000317 0.000000059 11 6 -0.000000211 0.000000009 -0.000000805 12 6 0.000000248 -0.000000436 0.000000592 13 6 -0.000000131 0.000000758 -0.000000014 14 6 -0.000000481 0.000000688 -0.000001330 15 6 -0.000000090 -0.000000567 -0.000000793 16 6 -0.000000110 0.000000404 -0.000000254 17 6 -0.000000219 0.000001560 0.000000236 18 6 -0.000000005 -0.000001043 -0.000000733 19 6 -0.000000231 0.000000770 -0.000000238 20 6 -0.000000309 0.000001990 0.000000177 21 6 0.000000530 -0.000000325 0.000001740 22 6 0.000000068 -0.000001758 -0.000000900 23 6 -0.000000319 0.000001578 -0.000000037 24 6 0.000000039 -0.000000950 -0.000000565 25 6 0.000000574 0.000000531 0.000002388 26 6 0.000000124 -0.000001575 -0.000000654 27 6 -0.000000029 -0.000000222 -0.000000301 28 6 0.000000150 -0.000001452 -0.000000553 29 6 0.000000039 -0.000000112 -0.000000106 30 6 0.000000109 -0.000000721 -0.000000263 31 6 0.000000010 -0.000000664 -0.000000036 32 1 -0.000000217 -0.000000322 -0.000001024 33 1 0.000000287 -0.000000652 0.000000640 34 1 0.000000260 -0.000000819 0.000000347 35 1 -0.000000498 0.000000993 -0.000001085 36 1 -0.000000563 0.000001092 -0.000001326 37 1 -0.000000602 0.000000449 -0.000001904 38 1 0.000000084 0.000000875 0.000000863 39 1 -0.000000257 0.000001863 0.000000371 40 1 -0.000000200 0.000000466 -0.000000414 41 1 -0.000000404 0.000002614 0.000000324 42 1 0.000000577 -0.000000777 0.000001521 43 1 0.000000161 -0.000002332 -0.000001020 44 1 0.000000600 0.000000966 0.000002862 45 1 0.000000163 -0.000002165 -0.000000878 46 1 -0.000000111 0.000000269 -0.000000198 47 1 0.000000198 -0.000001976 -0.000000600 48 1 -0.000000069 0.000000461 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002862 RMS 0.000000895 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 0.000000013 Search for a local minimum. Step number 92 out of a maximum of 288 All quantities 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 92 DE= -9.55D-12 DEPred=-3.83D-11 R= 2.49D-01 Trust test= 2.49D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00108 0.00218 0.00283 0.00336 0.00504 Eigenvalues --- 0.00623 0.00940 0.01251 0.01498 0.01545 Eigenvalues --- 0.01770 0.01840 0.01959 0.02035 0.02052 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02173 Eigenvalues --- 0.02185 0.02190 0.02201 0.02220 0.02231 Eigenvalues --- 0.02239 0.02263 0.02270 0.02284 0.02460 Eigenvalues --- 0.02499 0.02802 0.02925 0.04171 0.04584 Eigenvalues --- 0.04844 0.04941 0.05383 0.05465 0.05564 Eigenvalues --- 0.05614 0.05767 0.06374 0.06783 0.07247 Eigenvalues --- 0.07451 0.08532 0.08625 0.09594 0.12452 Eigenvalues --- 0.15206 0.15315 0.15783 0.15993 0.15997 Eigenvalues --- 0.16003 0.16004 0.16005 0.16005 0.16012 Eigenvalues --- 0.16016 0.16022 0.16053 0.16617 0.17710 Eigenvalues --- 0.18229 0.19916 0.20753 0.22043 0.22328 Eigenvalues --- 0.22959 0.23158 0.23430 0.23455 0.23527 Eigenvalues --- 0.23990 0.24252 0.24634 0.24822 0.24971 Eigenvalues --- 0.25046 0.25066 0.25252 0.25484 0.25805 Eigenvalues --- 0.26115 0.27444 0.28540 0.29633 0.30600 Eigenvalues --- 0.31753 0.32649 0.33746 0.34453 0.34477 Eigenvalues --- 0.34636 0.34718 0.34853 0.34981 0.35377 Eigenvalues --- 0.35417 0.35439 0.35461 0.35502 0.35557 Eigenvalues --- 0.35585 0.35729 0.35820 0.35872 0.35921 Eigenvalues --- 0.36064 0.41321 0.41743 0.42116 0.42249 Eigenvalues --- 0.43238 0.44183 0.45144 0.45197 0.46414 Eigenvalues --- 0.46551 0.47097 0.47216 0.47488 0.47762 Eigenvalues --- 0.47952 0.48138 0.48930 0.49447 0.51898 Eigenvalues --- 0.53522 0.54562 0.55168 0.56997 0.58433 Eigenvalues --- 0.61366 0.63654 1.25620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.90802637D-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: 0.88871 0.11129 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 -0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 -0.00000 0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 0.00000 1.84692 R7 2.55395 0.00000 -0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 -0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 0.00000 2.95215 R17 2.92380 0.00000 -0.00000 0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 -0.00000 0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 -0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 -0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R45 2.61893 0.00000 -0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 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0.00000 1.92709 A55 2.14416 -0.00000 -0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 -0.00000 0.00000 -0.00000 0.00000 2.21190 A57 1.92297 -0.00000 -0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 0.00000 -0.00000 0.00000 -0.00000 2.10571 A59 2.25449 0.00000 0.00000 0.00000 0.00000 2.25449 A60 2.06900 0.00000 -0.00000 0.00000 0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 -0.00000 0.00000 0.00000 0.00000 2.12519 A64 2.08611 0.00000 -0.00000 0.00000 -0.00000 2.08611 A65 2.07189 -0.00000 -0.00000 -0.00000 -0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 -0.00000 0.00000 0.00000 2.12300 A68 2.15814 -0.00000 -0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A71 2.07155 0.00000 -0.00000 0.00000 -0.00000 2.07155 A72 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 -0.00000 -0.00000 -0.00000 2.07413 A74 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A75 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A76 2.09851 -0.00000 0.00000 -0.00000 -0.00000 2.09851 A77 2.09331 0.00000 -0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 0.00000 -0.00000 0.00000 0.00000 2.09201 A82 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 -0.00000 -0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D3 -0.00413 -0.00000 -0.00000 0.00000 -0.00000 -0.00413 D4 3.13417 -0.00000 0.00000 -0.00000 0.00000 3.13417 D5 -2.80321 0.00000 -0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.031913D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595298 2.560096 2 9 0 -3.572669 -1.272266 1.666709 3 9 0 -6.950204 -1.307319 -1.571081 4 8 0 -0.926175 0.488298 -1.189485 5 7 0 -2.337250 2.045229 0.855976 6 7 0 1.552299 -0.731093 0.280553 7 7 0 -2.056190 2.825219 -0.211333 8 7 0 -3.813794 3.660734 0.926673 9 7 0 8.536342 1.812194 -1.368967 10 6 0 -1.598769 -0.113587 -0.111398 11 6 0 -0.842049 -1.436829 0.230529 12 6 0 -1.565816 0.843140 1.104102 13 6 0 -3.049142 -0.441381 -0.492668 14 6 0 -0.675950 -2.318589 -1.010148 15 6 0 0.497082 -1.198519 0.876666 16 6 0 -3.964459 -0.998949 0.401756 17 6 0 -3.519975 -0.193041 -1.784363 18 6 0 2.634597 -0.650793 1.128934 19 6 0 -5.275867 -1.299035 0.071116 20 6 0 -4.827795 -0.476983 -2.166574 21 6 0 -3.386781 2.555505 1.518554 22 6 0 2.388948 -1.078345 2.411133 23 6 0 -5.685238 -1.026159 -1.225832 24 6 0 3.909278 -0.131163 0.612458 25 6 0 -2.971908 3.777371 -0.126778 26 6 0 5.071601 -0.109649 1.399202 27 6 0 3.974884 0.359386 -0.700583 28 6 0 6.261742 0.388742 0.895848 29 6 0 5.160123 0.859847 -1.215763 30 6 0 6.313202 0.878167 -0.418293 31 6 0 7.538599 1.392803 -0.942214 32 1 0 -1.464039 -1.965965 0.958894 33 1 0 -0.528808 1.131598 1.293866 34 1 0 -1.974409 0.369029 1.996214 35 1 0 -0.042105 -1.822153 -1.746424 36 1 0 -1.646865 -2.529385 -1.465649 37 1 0 -0.212384 -3.269211 -0.733925 38 1 0 -1.187108 1.430093 -1.201669 39 1 0 -2.826932 0.228622 -2.503488 40 1 0 -5.949624 -1.729875 0.802052 41 1 0 -5.179901 -0.279685 -3.172800 42 1 0 -3.793327 2.101900 2.411754 43 1 0 3.058310 -1.114280 3.258707 44 1 0 -3.024278 4.579919 -0.849820 45 1 0 5.054319 -0.489603 2.415237 46 1 0 3.078628 0.343115 -1.310271 47 1 0 7.153821 0.399583 1.512874 48 1 0 5.198828 1.237908 -2.231894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076674 3.631710 6.197542 2.932419 0.000000 6 N 2.562273 5.336627 8.720845 3.129018 4.813280 7 N 5.930674 4.755642 6.548142 2.773971 1.351490 8 N 7.158653 4.994024 6.384152 4.783390 2.189757 9 N 9.352238 12.859135 15.798902 9.556366 11.101336 10 C 3.861741 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673144 2.969668 6.385352 2.407405 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916996 14 C 3.916892 4.080604 6.379935 2.823719 5.028443 15 C 1.749970 4.146382 7.839985 3.023241 4.307640 16 C 5.231484 1.352149 3.591915 3.738332 3.481543 17 C 6.260152 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261436 9.979455 4.399056 5.662358 19 C 6.538940 2.333992 2.345268 4.868624 4.520573 20 C 7.406452 4.111189 2.355565 4.136317 4.658345 21 C 5.961500 3.835144 6.096330 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138955 5.874706 23 C 7.499629 3.590308 1.341039 4.994356 4.997637 24 C 3.978994 7.641537 11.139099 5.197339 6.619296 25 C 7.073807 5.392248 6.615658 4.016513 2.090194 26 C 4.702538 8.726204 12.441092 6.559889 7.734963 27 C 4.976474 8.076628 11.085721 4.927070 6.716247 28 C 6.077493 10.003440 13.546877 7.484963 8.757180 29 C 6.294000 9.440137 12.307838 6.097684 7.868153 30 C 6.766619 10.329668 13.491598 7.290769 8.821344 31 C 8.191203 11.720467 14.751662 8.516553 10.059400 32 H 2.768309 2.329923 6.077219 3.305788 4.106430 33 H 3.272548 3.896493 7.442484 2.595914 2.072904 34 H 3.416597 2.314489 6.347777 3.355846 2.059476 35 H 4.387108 4.941329 6.929475 2.535733 5.195846 36 H 4.784286 3.885966 5.443341 3.114815 5.176260 37 H 3.821658 4.587194 7.067395 3.851741 5.940212 38 H 5.206636 4.606651 6.390866 0.977350 2.436210 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570400 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869982 3.462481 6.119773 4.877828 2.131624 43 H 2.446470 6.821239 11.114606 6.183105 6.698334 44 H 8.006792 6.393881 7.112854 4.610724 3.131517 45 H 4.433281 8.694698 12.675487 7.051001 7.968184 46 H 4.908833 7.464022 10.167076 4.009253 6.076310 47 H 6.775795 10.857087 14.537806 8.520384 9.655055 48 H 7.117699 9.921654 12.430359 6.258129 8.184080 6 7 8 9 10 6 N 0.000000 7 N 5.090235 0.000000 8 N 6.964235 2.254399 0.000000 9 N 7.613546 10.703647 12.696965 0.000000 10 C 3.234836 2.975870 4.497713 10.392814 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588744 2.428883 3.608839 10.445512 1.547208 13 C 4.674940 3.425753 4.407558 11.835115 1.535057 14 C 3.025086 5.385344 7.024930 10.102398 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524586 4.317595 4.691575 12.934760 2.577534 17 C 5.502848 3.704995 4.720978 12.228994 2.548756 18 C 1.377523 5.990197 7.759634 6.865595 4.443918 19 C 6.854945 5.239806 5.241082 14.231328 3.867771 20 C 6.838026 4.733847 5.264701 13.582219 3.844791 21 C 6.060436 2.199029 1.324460 12.290287 3.602469 22 C 2.315154 6.471042 7.945848 7.773983 4.816203 23 C 7.398527 5.388164 5.486579 14.502761 4.332895 24 C 2.454675 6.708623 8.609474 5.395591 5.555434 25 C 6.400048 1.323738 1.353564 11.740731 4.126173 26 C 3.744737 7.874812 9.663815 4.833288 6.839280 27 C 2.832083 6.534030 8.614544 4.833662 5.624629 28 C 4.879701 8.737864 10.593551 3.511325 7.940687 29 C 4.217398 7.546306 9.641897 3.511309 6.917356 30 C 5.073885 8.595381 10.588091 2.592014 7.979790 31 C 6.468531 9.728616 11.726597 1.163399 9.297901 32 H 3.329166 4.967445 6.097715 10.940797 2.143590 33 H 2.971098 2.732558 4.162030 9.472636 2.161034 34 H 4.073258 3.303456 3.919512 11.130276 2.194551 35 H 2.800209 5.292552 7.171690 9.324200 2.831203 36 H 4.064200 5.514766 6.981143 11.070518 2.769908 37 H 3.253508 6.388646 7.984477 10.137266 3.502509 38 H 3.791050 1.918970 4.050318 9.732393 1.934193 39 H 5.277272 3.548286 4.951696 11.529043 2.710643 40 H 7.586064 6.077389 5.799652 15.069930 4.730404 41 H 7.579705 5.307381 5.847977 13.991608 4.714263 42 H 6.414327 3.228223 2.153102 12.899555 4.011330 43 H 3.359212 7.329321 8.687057 7.745222 5.835013 44 H 7.101384 2.103291 2.150387 11.898645 4.960478 45 H 4.108447 8.273225 9.903765 5.634089 7.126630 46 H 2.452413 5.808172 7.969692 5.652281 4.850146 47 H 5.845862 9.678889 11.457195 3.494545 8.916806 48 H 4.846290 7.696590 9.852613 3.494774 7.247783 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834031 5.829748 20 C 4.749061 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439587 22 C 3.914446 4.587003 6.197630 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177824 6.532327 24 C 4.942240 5.582797 7.052457 5.333104 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172394 6.711944 8.344800 6.612014 4.731268 27 C 5.224576 5.847244 7.072581 5.375653 4.124304 28 C 7.364727 7.843501 9.450379 7.687265 5.979220 29 C 6.587301 7.114794 8.343146 6.648645 5.509907 30 C 7.548363 8.024826 9.455170 7.708294 6.310055 31 C 8.922858 9.347722 10.754840 9.014315 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133507 35 H 2.167194 4.189389 3.538461 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607342 6.468998 41 H 5.633702 5.710888 3.427738 5.396273 7.033532 42 H 5.098078 2.873367 3.931636 6.400639 5.626444 43 H 4.948403 5.464097 7.199068 5.798119 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359036 6.879060 8.609548 6.922026 4.861910 46 H 4.573180 5.258335 6.231652 4.612115 3.718025 47 H 8.303659 8.740475 10.432156 8.663684 6.875381 48 H 7.050527 7.552821 8.594994 6.975267 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824631 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832946 4.530033 4.985246 22 C 6.664059 7.300775 1.373746 8.017093 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274905 9.174915 25 C 4.906907 4.337296 7.253851 5.578287 5.069972 26 C 9.134338 9.162817 2.510949 10.499931 10.528425 27 C 8.129784 7.592935 2.482733 9.429861 8.963024 28 C 10.331747 10.158937 3.780363 11.689534 11.537147 29 C 9.451427 8.762190 3.762700 10.734371 10.121742 30 C 10.479807 9.985240 4.273612 11.801960 11.358466 31 C 11.825696 11.203400 5.702207 13.133293 12.566737 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139902 4.491909 3.634729 5.471532 5.748345 34 H 2.893780 4.122798 4.799495 4.169900 5.117261 35 H 4.547219 3.840706 4.099330 5.565013 4.988871 36 H 3.346741 3.011415 5.347139 4.128567 3.849931 37 H 4.530113 4.637499 4.293211 5.492590 5.581312 38 H 4.023046 2.901097 4.936317 5.077999 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699276 4.790499 7.109231 4.386670 5.355545 43 H 7.582529 8.339968 2.220425 8.924874 9.593252 44 H 5.794321 4.888787 7.956047 6.362380 5.528000 45 H 9.254831 9.552126 2.745107 10.623692 10.892628 46 H 7.371380 6.637303 2.671093 8.625687 7.994833 47 H 11.260845 11.187176 4.655543 12.627792 12.564468 48 H 9.793133 8.846774 4.630079 11.020852 10.172428 21 22 23 24 25 21 C 0.000000 22 C 6.881905 0.000000 23 C 5.063879 8.855661 0.000000 24 C 7.827622 2.538461 9.809947 0.000000 25 C 2.090980 7.665360 5.625298 7.948196 0.000000 26 C 8.869133 3.026384 11.110372 1.403718 9.062868 27 C 7.996351 3.776909 9.773105 1.403218 7.763362 28 C 9.908412 4.409871 12.216129 2.425840 9.888825 29 C 9.132432 4.958867 11.008132 2.426748 8.707914 30 C 10.032673 5.218559 12.175432 2.803578 9.731580 31 C 11.259272 6.623474 13.446252 4.232192 10.808416 32 H 4.945082 4.212170 4.845078 5.688501 6.036411 33 H 3.200939 3.826935 6.131359 4.664277 3.871316 34 H 2.646437 4.615835 5.108658 6.064878 4.137499 35 H 6.403970 4.873249 5.722724 4.902775 6.523931 36 H 6.147266 5.781241 4.315745 6.398494 6.582058 37 H 7.005553 4.632301 5.935098 5.352401 7.591964 38 H 3.674878 5.668578 5.125128 5.630428 3.138569 39 H 4.680239 7.284715 3.372950 7.430685 4.273568 40 H 5.044404 8.517360 2.162736 9.989483 6.329240 41 H 5.767355 9.439579 2.145524 9.847000 5.532919 42 H 1.081130 6.952301 5.157142 8.219134 3.150568 43 H 7.618048 1.080610 9.826927 2.948441 8.470732 44 H 3.136696 8.482499 6.216929 8.509215 1.081487 45 H 9.018254 2.729622 11.352681 2.165551 9.438709 46 H 7.395839 4.042902 8.870592 2.147512 7.057178 47 H 10.758826 5.069038 13.205101 3.408739 10.799458 48 H 9.461216 5.900690 11.162484 3.409931 8.811430 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737279 4.985718 6.842648 6.223827 7.057536 34 H 7.087440 6.531990 8.309355 7.839595 8.647171 35 H 6.243206 4.689254 7.183882 5.876896 7.031756 36 H 7.694172 6.366662 8.754325 7.608181 8.721871 37 H 6.515639 5.540853 7.612562 6.793020 7.738453 38 H 6.950307 5.295627 7.808288 6.372811 7.561280 39 H 8.816588 7.037916 9.704902 8.114784 9.397447 40 H 11.155676 10.252745 12.394144 11.584676 12.596350 41 H 11.226104 9.504228 12.161904 10.585113 11.875157 42 H 9.192560 8.547988 10.311998 9.739910 10.566392 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622547 8.174560 10.336513 8.997626 10.053742 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375640 3.252961 0.000000 34 H 10.008986 2.605515 1.778923 0.000000 35 H 8.273438 3.059628 4.266719 4.747886 0.000000 36 H 10.001515 2.495852 4.718874 4.526874 1.776025 37 H 9.047403 2.476030 4.855840 4.878031 1.774296 38 H 8.729643 4.034592 2.598106 3.460081 3.490687 39 H 10.546901 4.319928 4.529529 4.581903 3.540351 40 H 13.954417 4.494531 6.149403 4.651211 6.434440 41 H 13.020483 5.807070 6.601174 6.116757 5.550739 42 H 11.839108 4.907536 3.584445 2.546366 6.838151 43 H 6.633717 5.144526 4.666046 5.396513 5.930008 44 H 11.033613 6.968098 4.765887 5.189772 7.119255 45 H 4.581221 6.840290 5.920901 7.093366 6.713319 46 H 4.596591 5.578242 4.518499 6.038767 3.823296 47 H 2.676191 8.953783 7.720531 9.141068 8.206126 48 H 2.676153 8.052311 6.726670 8.371808 6.088270 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822067 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929038 6.135528 6.056555 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410176 7.181037 4.505611 5.348149 4.682228 43 H 6.816211 5.593056 6.662760 8.345199 9.357189 44 H 7.267649 8.338407 3.663386 4.659115 7.148415 45 H 8.007987 6.736587 7.464761 9.317930 11.190505 46 H 5.532241 4.920553 4.403387 6.025987 9.500976 47 H 9.741793 8.530483 8.831863 10.759917 13.294365 48 H 7.851315 7.199948 6.471358 8.093531 11.928979 41 42 43 44 45 41 H 0.000000 42 H 6.227502 0.000000 43 H 10.484701 7.616172 0.000000 44 H 5.801612 4.167719 9.289875 0.000000 45 H 11.662311 9.219368 2.255153 10.080892 0.000000 46 H 8.488828 8.010654 4.795830 7.443654 4.298394 47 H 13.211270 11.115121 4.702439 11.253943 2.452105 48 H 10.531211 10.157204 6.345180 8.983242 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709150225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3400 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001603 -0.000001039 2 9 -0.000000027 -0.000000407 -0.000000359 3 9 -0.000000385 0.000001976 -0.000000061 4 8 -0.000000077 0.000000822 0.000000325 5 7 0.000000478 -0.000000199 0.000001332 6 7 -0.000000123 -0.000000427 -0.000000552 7 7 0.000000407 0.000000479 0.000001744 8 7 0.000000680 0.000000062 0.000002374 9 7 0.000000059 -0.000000561 0.000000081 10 6 -0.000000046 0.000000313 0.000000040 11 6 -0.000000199 0.000000012 -0.000000762 12 6 0.000000263 -0.000000427 0.000000572 13 6 -0.000000118 0.000000774 -0.000000031 14 6 -0.000000483 0.000000682 -0.000001320 15 6 -0.000000049 -0.000000540 -0.000000863 16 6 -0.000000109 0.000000405 -0.000000237 17 6 -0.000000252 0.000001556 0.000000207 18 6 0.000000027 -0.000001017 -0.000000820 19 6 -0.000000253 0.000000764 -0.000000226 20 6 -0.000000292 0.000001992 0.000000188 21 6 0.000000458 -0.000000227 0.000001732 22 6 0.000000110 -0.000001727 -0.000000965 23 6 -0.000000318 0.000001589 -0.000000081 24 6 0.000000002 -0.000000958 -0.000000578 25 6 0.000000501 0.000000516 0.000002486 26 6 0.000000003 -0.000001628 -0.000000690 27 6 -0.000000071 -0.000000242 -0.000000186 28 6 0.000000148 -0.000001566 -0.000000339 29 6 -0.000000212 -0.000000110 -0.000000205 30 6 -0.000000028 -0.000000774 -0.000000219 31 6 0.000000433 -0.000000500 -0.000000214 32 1 -0.000000224 -0.000000324 -0.000001029 33 1 0.000000291 -0.000000653 0.000000638 34 1 0.000000244 -0.000000828 0.000000368 35 1 -0.000000491 0.000000997 -0.000001094 36 1 -0.000000566 0.000001090 -0.000001330 37 1 -0.000000606 0.000000454 -0.000001907 38 1 0.000000076 0.000000864 0.000000880 39 1 -0.000000258 0.000001863 0.000000376 40 1 -0.000000203 0.000000465 -0.000000406 41 1 -0.000000401 0.000002610 0.000000338 42 1 0.000000560 -0.000000812 0.000001570 43 1 0.000000169 -0.000002335 -0.000001007 44 1 0.000000610 0.000000941 0.000002876 45 1 0.000000185 -0.000002173 -0.000000892 46 1 -0.000000077 0.000000290 -0.000000185 47 1 0.000000255 -0.000001978 -0.000000600 48 1 -0.000000042 0.000000499 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002876 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000040 Search for a local minimum. Step number 93 out of a maximum of 288 All quantities 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 93 Trust test= 0.00D+00 RLast= 1.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00106 0.00210 0.00294 0.00340 0.00503 Eigenvalues --- 0.00620 0.00937 0.01241 0.01498 0.01548 Eigenvalues --- 0.01769 0.01837 0.01958 0.02035 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02173 Eigenvalues --- 0.02185 0.02190 0.02201 0.02220 0.02231 Eigenvalues --- 0.02239 0.02263 0.02270 0.02285 0.02459 Eigenvalues --- 0.02499 0.02795 0.02927 0.04160 0.04593 Eigenvalues --- 0.04855 0.04941 0.05385 0.05471 0.05567 Eigenvalues --- 0.05615 0.05764 0.06366 0.06775 0.07245 Eigenvalues --- 0.07447 0.08519 0.08625 0.09587 0.12461 Eigenvalues --- 0.15225 0.15338 0.15784 0.15993 0.15997 Eigenvalues --- 0.16003 0.16004 0.16005 0.16005 0.16011 Eigenvalues --- 0.16017 0.16023 0.16057 0.16627 0.17711 Eigenvalues --- 0.18219 0.19949 0.20671 0.22044 0.22339 Eigenvalues --- 0.22961 0.23171 0.23415 0.23476 0.23531 Eigenvalues --- 0.23991 0.24258 0.24629 0.24831 0.24970 Eigenvalues --- 0.25048 0.25065 0.25260 0.25487 0.25803 Eigenvalues --- 0.26135 0.27456 0.28527 0.29666 0.30580 Eigenvalues --- 0.31749 0.32645 0.33749 0.34454 0.34476 Eigenvalues --- 0.34639 0.34735 0.34874 0.34985 0.35375 Eigenvalues --- 0.35417 0.35440 0.35460 0.35502 0.35555 Eigenvalues --- 0.35585 0.35727 0.35820 0.35875 0.35924 Eigenvalues --- 0.36069 0.41324 0.41729 0.42152 0.42247 Eigenvalues --- 0.43230 0.44175 0.45147 0.45202 0.46400 Eigenvalues --- 0.46549 0.47099 0.47208 0.47489 0.47761 Eigenvalues --- 0.47954 0.48138 0.48928 0.49426 0.51896 Eigenvalues --- 0.53510 0.54566 0.55175 0.56997 0.58440 Eigenvalues --- 0.61372 0.63636 1.25620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.47625288D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06260605D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 -0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 -0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 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2.10571 A59 2.25449 0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 -0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 0.00000 0.00000 0.00000 0.00000 2.00203 A67 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 -0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07414 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 -0.00000 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0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000400 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.337887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763585 -1.595312 2.560104 2 9 0 -3.572671 -1.272241 1.666723 3 9 0 -6.950208 -1.307325 -1.571064 4 8 0 -0.926171 0.488272 -1.189497 5 7 0 -2.337235 2.045237 0.855946 6 7 0 1.552293 -0.731095 0.280562 7 7 0 -2.056173 2.825211 -0.211374 8 7 0 -3.813770 3.660752 0.926624 9 7 0 8.536322 1.812245 -1.368949 10 6 0 -1.598767 -0.113596 -0.111401 11 6 0 -0.842052 -1.436836 0.230542 12 6 0 -1.565808 0.843147 1.104087 13 6 0 -3.049142 -0.441389 -0.492665 14 6 0 -0.675957 -2.318612 -1.010124 15 6 0 0.497080 -1.198524 0.876676 16 6 0 -3.964461 -0.998940 0.401768 17 6 0 -3.519975 -0.193065 -1.784363 18 6 0 2.634596 -0.650800 1.128938 19 6 0 -5.275871 -1.299025 0.071133 20 6 0 -4.827797 -0.477007 -2.166570 21 6 0 -3.386763 2.555528 1.518519 22 6 0 2.388952 -1.078358 2.411136 23 6 0 -5.685241 -1.026165 -1.225819 24 6 0 3.909273 -0.131163 0.612463 25 6 0 -2.971885 3.777370 -0.126831 26 6 0 5.071623 -0.109751 1.399169 27 6 0 3.974848 0.359497 -0.700539 28 6 0 6.261761 0.388654 0.895818 29 6 0 5.160083 0.859971 -1.215715 30 6 0 6.313190 0.878192 -0.418281 31 6 0 7.538583 1.392842 -0.942199 32 1 0 -1.464045 -1.965961 0.958914 33 1 0 -0.528798 1.131601 1.293847 34 1 0 -1.974403 0.369050 1.996206 35 1 0 -0.042111 -1.822188 -1.746406 36 1 0 -1.646873 -2.529411 -1.465622 37 1 0 -0.212395 -3.269233 -0.733889 38 1 0 -1.187101 1.430068 -1.201693 39 1 0 -2.826930 0.228585 -2.503494 40 1 0 -5.949629 -1.729852 0.802075 41 1 0 -5.179902 -0.279721 -3.172798 42 1 0 -3.793310 2.101938 2.411726 43 1 0 3.058315 -1.114289 3.258710 44 1 0 -3.024252 4.579908 -0.849883 45 1 0 5.054366 -0.489800 2.415169 46 1 0 3.078572 0.343302 -1.310199 47 1 0 7.153861 0.399415 1.512815 48 1 0 5.198764 1.238120 -2.231814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439101 0.000000 3 F 8.755118 4.678916 0.000000 4 O 4.610434 4.273331 6.297522 0.000000 5 N 5.076696 3.631711 6.197545 2.932418 0.000000 6 N 2.562273 5.336623 8.720843 3.129011 4.813265 7 N 5.930695 4.755642 6.548144 2.773971 1.351490 8 N 7.158676 4.994026 6.384158 4.783390 2.189758 9 N 9.352237 12.859124 15.798898 9.556353 11.101292 10 C 3.861752 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369625 2.393664 3.840773 12 C 3.673164 2.969668 6.385353 2.407405 1.449722 13 C 5.018747 2.372205 4.138974 2.420093 2.916997 14 C 3.916882 4.080607 6.379936 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307639 16 C 5.231490 1.352149 3.591915 3.738332 3.481545 17 C 6.260157 3.616268 3.612973 2.746981 3.657882 18 C 2.537916 6.261435 9.979454 4.399055 5.662353 19 C 6.538944 2.333992 2.345268 4.868624 4.520575 20 C 7.406456 4.111189 2.355565 4.136317 4.658348 21 C 5.961523 3.835146 6.096335 4.202548 1.341979 22 C 1.712090 6.011047 10.155307 5.138962 5.874718 23 C 7.499633 3.590308 1.341039 4.994356 4.997640 24 C 3.978994 7.641532 11.139097 5.197333 6.619280 25 C 7.073829 5.392249 6.615662 4.016512 2.090195 26 C 4.702537 8.726213 12.441097 6.559905 7.735001 27 C 4.976472 8.076605 11.085710 4.927033 6.716157 28 C 6.077492 10.003445 13.546881 7.484974 8.757203 29 C 6.293998 9.440115 12.307826 6.097650 7.868063 30 C 6.766617 10.329659 13.491594 7.290758 8.821309 31 C 8.191202 11.720457 14.751659 8.516540 10.059360 32 H 2.768307 2.329924 6.077218 3.305788 4.106431 33 H 3.272570 3.896493 7.442485 2.595914 2.072904 34 H 3.416618 2.314488 6.347778 3.355846 2.059476 35 H 4.387100 4.941331 6.929476 2.535731 5.195845 36 H 4.784278 3.885970 5.443342 3.114814 5.176261 37 H 3.821640 4.587197 7.067395 3.851739 5.940212 38 H 5.206651 4.606651 6.390865 0.977350 2.436210 39 H 6.469809 4.494366 4.497763 2.325277 3.850437 40 H 6.940894 2.570399 2.609880 5.841366 5.225284 41 H 8.361936 5.195118 2.599135 4.755788 5.451326 42 H 5.870005 3.462484 6.119779 4.877828 2.131624 43 H 2.446471 6.821242 11.114608 6.183112 6.698346 44 H 8.006813 6.393882 7.112858 4.610723 3.131517 45 H 4.433280 8.694720 12.675496 7.051033 7.968272 46 H 4.908832 7.463985 10.167057 4.009183 6.076161 47 H 6.775794 10.857100 14.537815 8.520406 9.655109 48 H 7.117698 9.921622 12.430342 6.258077 8.183946 6 7 8 9 10 6 N 0.000000 7 N 5.090220 0.000000 8 N 6.964219 2.254399 0.000000 9 N 7.613548 10.703598 12.696905 0.000000 10 C 3.234829 2.975869 4.497714 10.392801 0.000000 11 C 2.496691 4.453586 5.941468 10.053298 1.562213 12 C 3.588730 2.428883 3.608840 10.445481 1.547208 13 C 4.674935 3.425754 4.407561 11.835105 1.535057 14 C 3.025092 5.385343 7.024931 10.102417 2.553699 15 C 1.298968 4.888087 6.496036 8.873386 2.558503 16 C 5.524582 4.317596 4.691579 12.934750 2.577534 17 C 5.502844 3.704997 4.720982 12.228987 2.548756 18 C 1.377522 5.990192 7.759628 6.865595 4.443916 19 C 6.854942 5.239808 5.241086 14.231321 3.867771 20 C 6.838023 4.733849 5.264707 13.582214 3.844791 21 C 6.060421 2.199029 1.324460 12.290235 3.602470 22 C 2.315154 6.471054 7.945861 7.773981 4.816208 23 C 7.398524 5.388167 5.486584 14.502755 4.332896 24 C 2.454675 6.708606 8.609454 5.395591 5.555429 25 C 6.400032 1.323738 1.353564 11.740673 4.126173 26 C 3.744734 7.874854 9.663861 4.833288 6.839294 27 C 2.832087 6.533930 8.614437 4.833662 5.624596 28 C 4.879699 8.737889 10.593578 3.511326 7.940695 29 C 4.217402 7.546205 9.641785 3.511310 6.917325 30 C 5.073886 8.595343 10.588046 2.592015 7.979779 31 C 6.468532 9.728572 11.726544 1.163399 9.297889 32 H 3.329167 4.967446 6.097716 10.940800 2.143590 33 H 2.971081 2.732559 4.162030 9.472600 2.161034 34 H 4.073247 3.303456 3.919512 11.130248 2.194551 35 H 2.800216 5.292550 7.171689 9.324220 2.831203 36 H 4.064205 5.514766 6.981146 11.070536 2.769908 37 H 3.253518 6.388645 7.984478 10.137295 3.502509 38 H 3.791040 1.918969 4.050317 9.732368 1.934193 39 H 5.277268 3.548288 4.951700 11.529036 2.710643 40 H 7.586062 6.077391 5.799656 15.069922 4.730404 41 H 7.579702 5.307384 5.847982 13.991604 4.714263 42 H 6.414313 3.228223 2.153102 12.899505 4.011331 43 H 3.359212 7.329333 8.687071 7.745217 5.835019 44 H 7.101368 2.103291 2.150387 11.898582 4.960478 45 H 4.108441 8.273318 9.903873 5.634090 7.126659 46 H 2.452422 5.808002 7.969518 5.652281 4.850089 47 H 5.845859 9.678948 11.457263 3.494545 8.916825 48 H 4.846296 7.696437 9.852443 3.494774 7.247738 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814345 4.491182 17 C 3.574644 3.638083 1.397080 3.633983 4.922276 18 C 3.675874 4.458238 5.914248 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686859 6.175455 21 C 4.906466 2.533748 3.624964 6.123704 5.439586 22 C 3.914446 4.587012 6.197633 4.757827 2.438891 23 C 5.074063 5.088470 2.797945 5.177825 6.532326 24 C 4.942240 5.582784 7.052452 5.333109 3.584987 25 C 5.643744 3.478775 4.235295 6.573621 6.148192 26 C 6.172390 6.711972 8.344810 6.611992 4.731265 27 C 5.224581 5.847175 7.072557 5.375695 4.124307 28 C 7.364725 7.843518 9.450385 7.687252 5.979218 29 C 6.587306 7.114729 8.343124 6.648686 5.509909 30 C 7.548365 8.024801 9.455162 7.708308 6.310055 31 C 8.922860 9.347694 10.754831 9.014332 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107542 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189388 3.538462 1.091014 2.749590 36 H 2.172195 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788215 3.750411 39 H 3.766740 3.870757 2.131121 3.653089 4.950882 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396272 7.033531 42 H 5.098079 2.873367 3.931639 6.400641 5.626444 43 H 4.948404 5.464107 7.199072 5.798114 3.498729 44 H 6.490803 4.461888 5.034049 7.289016 6.983628 45 H 6.359027 6.879127 8.609570 6.921979 4.861904 46 H 4.573190 5.258220 6.231611 4.612193 3.718030 47 H 8.303654 8.740514 10.432171 8.663657 6.875378 48 H 7.050535 7.552726 8.594960 6.975330 6.140503 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824630 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159527 2.425654 0.000000 21 C 3.770293 4.299016 6.832940 4.530037 4.985251 22 C 6.664062 7.300779 1.373746 8.017095 8.567291 23 C 2.368727 2.386296 8.654794 1.387127 1.386289 24 C 7.924210 7.806556 1.470228 9.274901 9.174912 25 C 4.906909 4.337299 7.253845 5.578290 5.069976 26 C 9.134346 9.162825 2.510948 10.499937 10.528432 27 C 8.129763 7.592915 2.482733 9.429844 8.963009 28 C 10.331753 10.158943 3.780362 11.689539 11.537152 29 C 9.451407 8.762171 3.762700 10.734354 10.121727 30 C 10.479799 9.985233 4.273612 11.801954 11.358461 31 C 11.825687 11.203394 5.702207 13.133286 12.566732 32 H 2.738178 3.859478 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634723 5.471532 5.748346 34 H 2.893779 4.122798 4.799491 4.169900 5.117261 35 H 4.547221 3.840705 4.099331 5.565015 4.988872 36 H 3.346744 3.011414 5.347139 4.128570 3.849931 37 H 4.530115 4.637498 4.293212 5.492592 5.581311 38 H 4.023045 2.901097 4.936316 5.077998 4.221680 39 H 3.352811 1.084089 6.617866 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927990 3.401657 1.084156 42 H 3.699280 4.790503 7.109225 4.386675 5.355550 43 H 7.582533 8.339972 2.220425 8.924877 9.593255 44 H 5.794322 4.888790 7.956041 6.362382 5.528004 45 H 9.254850 9.552143 2.745105 10.623707 10.892641 46 H 7.371346 6.637269 2.671094 8.625661 7.994807 47 H 11.260857 11.187189 4.655543 12.627802 12.564478 48 H 9.793103 8.846745 4.630079 11.020827 10.172405 21 22 23 24 25 21 C 0.000000 22 C 6.881916 0.000000 23 C 5.063884 8.855663 0.000000 24 C 7.827604 2.538460 9.809944 0.000000 25 C 2.090980 7.665373 5.625302 7.948177 0.000000 26 C 8.869174 3.026384 11.110378 1.403718 9.062914 27 C 7.996255 3.776905 9.773091 1.403218 7.763253 28 C 9.908437 4.409871 12.216134 2.425840 9.888854 29 C 9.132334 4.958864 11.008118 2.426748 8.707800 30 C 10.032633 5.218556 12.175427 2.803577 9.731536 31 C 11.259225 6.623472 13.446247 4.232193 10.808364 32 H 4.945085 4.212170 4.845077 5.688502 6.036412 33 H 3.200938 3.826947 6.131360 4.664261 3.871316 34 H 2.646437 4.615845 5.108658 6.064866 4.137499 35 H 6.403970 4.873244 5.722725 4.902781 6.523929 36 H 6.147269 5.781236 4.315747 6.398499 6.582059 37 H 7.005555 4.632291 5.935099 5.352410 7.591964 38 H 3.674878 5.668588 5.125127 5.630420 3.138568 39 H 4.680242 7.284719 3.372950 7.430682 4.273571 40 H 5.044408 8.517362 2.162736 9.989479 6.329243 41 H 5.767360 9.439581 2.145524 9.846998 5.532923 42 H 1.081130 6.952312 5.157148 8.219116 3.150568 43 H 7.618061 1.080610 9.826929 2.948439 8.470745 44 H 3.136696 8.482512 6.216933 8.509196 1.081487 45 H 9.018352 2.729624 11.352694 2.165551 9.438814 46 H 7.395684 4.042898 8.870568 2.147512 7.056997 47 H 10.758885 5.069039 13.205111 3.408739 10.799526 48 H 9.461069 5.900686 11.162463 3.409931 8.811257 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385880 2.427840 0.000000 30 C 2.412600 2.411754 1.403264 1.402101 0.000000 31 C 3.718289 3.718388 2.452952 2.452758 1.428616 32 H 6.808399 6.143541 8.076897 7.522896 8.394715 33 H 5.737314 4.985634 6.842667 6.223749 7.057506 34 H 7.087467 6.531930 8.309370 7.839536 8.647148 35 H 6.243185 4.689301 7.183869 5.876940 7.031771 36 H 7.694152 6.366701 8.754313 7.608220 8.721885 37 H 6.515605 5.540920 7.612541 6.793084 7.738475 38 H 6.950335 5.295564 7.808306 6.372751 7.561261 39 H 8.816598 7.037896 9.704909 8.114764 9.397441 40 H 11.155682 10.252730 12.394148 11.584660 12.596344 41 H 11.226110 9.504216 12.161909 10.585101 11.875154 42 H 9.192599 8.547899 10.312021 9.739818 10.566353 43 H 2.918973 4.322931 4.254898 5.323120 5.299476 44 H 9.622595 8.174447 10.336543 8.997505 10.053696 45 H 1.084893 3.405040 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873843 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795054 0.000000 33 H 8.375606 3.252961 0.000000 34 H 10.008959 2.605516 1.778923 0.000000 35 H 8.273456 3.059628 4.266717 4.747886 0.000000 36 H 10.001531 2.495852 4.718873 4.526875 1.776025 37 H 9.047430 2.476031 4.855838 4.878032 1.774296 38 H 8.729621 4.034592 2.598108 3.460081 3.490685 39 H 10.546895 4.319926 4.529531 4.581903 3.540349 40 H 13.954410 4.494531 6.149403 4.651210 6.434443 41 H 13.020480 5.807068 6.601175 6.116758 5.550738 42 H 11.839063 4.907539 3.584445 2.546366 6.838152 43 H 6.633712 5.144526 4.666057 5.396523 5.930004 44 H 11.033557 6.968098 4.765888 5.189772 7.119252 45 H 4.581222 6.840279 5.920983 7.093430 6.713273 46 H 4.596592 5.578255 4.518361 6.038669 3.823386 47 H 2.676192 8.953777 7.720577 9.141105 8.206099 48 H 2.676153 8.052322 6.726559 8.371724 6.088339 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822066 0.000000 39 H 3.174312 4.711903 2.413977 0.000000 40 H 4.929041 6.135530 6.056554 4.951112 0.000000 41 H 4.523035 6.289800 4.769810 2.498563 4.300578 42 H 6.410180 7.181039 4.505611 5.348152 4.682233 43 H 6.816207 5.593046 6.662770 8.345204 9.357191 44 H 7.267649 8.338406 3.663384 4.659118 7.148417 45 H 8.007943 6.736511 7.464818 9.317949 11.190519 46 H 5.532311 4.920671 4.403271 6.025950 9.500951 47 H 9.741768 8.530439 8.831900 10.759932 13.294374 48 H 7.851374 7.200045 6.471265 8.093500 11.928956 41 42 43 44 45 41 H 0.000000 42 H 6.227507 0.000000 43 H 10.484704 7.616184 0.000000 44 H 5.801617 4.167719 9.289889 0.000000 45 H 11.662322 9.219463 2.255165 10.081001 0.000000 46 H 8.488806 8.010511 4.795822 7.443466 4.298394 47 H 13.211280 11.115178 4.702441 11.254015 2.452107 48 H 10.531192 10.157068 6.345171 8.983055 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743423 0.0623747 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8712746701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000001 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1558 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2612 2126. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001515 -0.000001036 2 9 -0.000000023 -0.000000360 -0.000000498 3 9 -0.000000389 0.000001986 -0.000000085 4 8 -0.000000136 0.000000886 0.000000252 5 7 0.000000085 0.000000037 0.000001592 6 7 -0.000000109 -0.000000396 -0.000000826 7 7 0.000000448 0.000000389 0.000001645 8 7 0.000000561 -0.000000128 0.000002663 9 7 0.000000148 -0.000000558 0.000000052 10 6 0.000000021 0.000000234 0.000000018 11 6 -0.000000326 0.000000049 -0.000000856 12 6 0.000000169 -0.000000352 0.000000601 13 6 -0.000000206 0.000000709 0.000000183 14 6 -0.000000484 0.000000664 -0.000001340 15 6 -0.000000150 -0.000000640 -0.000000765 16 6 -0.000000176 0.000000365 -0.000000219 17 6 -0.000000226 0.000001592 0.000000189 18 6 -0.000000011 -0.000001111 -0.000000502 19 6 -0.000000114 0.000000821 -0.000000271 20 6 -0.000000373 0.000001980 0.000000140 21 6 0.000000653 -0.000000507 0.000001759 22 6 -0.000000018 -0.000001802 -0.000000864 23 6 -0.000000297 0.000001537 0.000000086 24 6 0.000000124 -0.000000931 -0.000000447 25 6 0.000000737 0.000000638 0.000002223 26 6 0.000000294 -0.000001538 -0.000000656 27 6 -0.000000011 -0.000000181 -0.000000437 28 6 0.000000069 -0.000001383 -0.000000722 29 6 0.000000285 -0.000000097 -0.000000056 30 6 0.000000158 -0.000000741 -0.000000211 31 6 -0.000000242 -0.000000742 0.000000047 32 1 -0.000000203 -0.000000324 -0.000001018 33 1 0.000000326 -0.000000679 0.000000631 34 1 0.000000274 -0.000000848 0.000000352 35 1 -0.000000483 0.000001002 -0.000001079 36 1 -0.000000575 0.000001094 -0.000001315 37 1 -0.000000600 0.000000440 -0.000001896 38 1 0.000000109 0.000000896 0.000000867 39 1 -0.000000221 0.000001892 0.000000343 40 1 -0.000000184 0.000000474 -0.000000435 41 1 -0.000000404 0.000002620 0.000000308 42 1 0.000000612 -0.000000712 0.000001426 43 1 0.000000152 -0.000002334 -0.000001076 44 1 0.000000594 0.000000987 0.000002851 45 1 0.000000140 -0.000002118 -0.000000881 46 1 -0.000000163 0.000000242 -0.000000230 47 1 0.000000145 -0.000001963 -0.000000610 48 1 -0.000000091 0.000000426 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002851 RMS 0.000000899 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 0.000000070 Search for a local minimum. Step number 94 out of a maximum of 288 All quantities 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 94 DE= 1.64D-11 DEPred=-2.34D-11 R=-7.00D-01 Trust test=-7.00D-01 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00112 0.00221 0.00280 0.00335 0.00505 Eigenvalues --- 0.00624 0.00940 0.01252 0.01498 0.01547 Eigenvalues --- 0.01770 0.01839 0.01958 0.02036 0.02052 Eigenvalues --- 0.02118 0.02125 0.02157 0.02168 0.02174 Eigenvalues --- 0.02185 0.02190 0.02201 0.02221 0.02231 Eigenvalues --- 0.02239 0.02263 0.02270 0.02284 0.02461 Eigenvalues --- 0.02499 0.02804 0.02925 0.04175 0.04580 Eigenvalues --- 0.04842 0.04943 0.05386 0.05463 0.05562 Eigenvalues --- 0.05616 0.05767 0.06391 0.06787 0.07249 Eigenvalues --- 0.07440 0.08531 0.08623 0.09598 0.12427 Eigenvalues --- 0.15134 0.15320 0.15783 0.15993 0.15997 Eigenvalues --- 0.16003 0.16004 0.16005 0.16005 0.16012 Eigenvalues --- 0.16016 0.16022 0.16052 0.16612 0.17716 Eigenvalues --- 0.18202 0.19899 0.20776 0.22042 0.22322 Eigenvalues --- 0.22957 0.23160 0.23402 0.23460 0.23522 Eigenvalues --- 0.23988 0.24263 0.24648 0.24801 0.24966 Eigenvalues --- 0.25042 0.25061 0.25251 0.25466 0.25804 Eigenvalues --- 0.26098 0.27439 0.28525 0.29656 0.30572 Eigenvalues --- 0.31757 0.32645 0.33740 0.34454 0.34478 Eigenvalues --- 0.34636 0.34717 0.34862 0.34978 0.35377 Eigenvalues --- 0.35417 0.35440 0.35459 0.35502 0.35560 Eigenvalues --- 0.35585 0.35731 0.35820 0.35875 0.35929 Eigenvalues --- 0.36070 0.41324 0.41777 0.42115 0.42249 Eigenvalues --- 0.43233 0.44166 0.45148 0.45201 0.46369 Eigenvalues --- 0.46552 0.47094 0.47215 0.47491 0.47769 Eigenvalues --- 0.47946 0.48139 0.48928 0.49500 0.51919 Eigenvalues --- 0.53509 0.54557 0.55179 0.56997 0.58434 Eigenvalues --- 0.61384 0.63641 1.25621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-7.34837004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39253 0.60747 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 -0.00000 0.00000 -0.00000 2.65701 R6 1.84692 0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 -0.00000 0.00000 0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 -0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 -0.00000 0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.666224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595300 2.560100 2 9 0 -3.572669 -1.272258 1.666714 3 9 0 -6.950205 -1.307322 -1.571074 4 8 0 -0.926174 0.488289 -1.189489 5 7 0 -2.337245 2.045232 0.855965 6 7 0 1.552297 -0.731093 0.280556 7 7 0 -2.056183 2.825217 -0.211347 8 7 0 -3.813789 3.660738 0.926653 9 7 0 8.536336 1.812210 -1.368961 10 6 0 -1.598768 -0.113590 -0.111399 11 6 0 -0.842049 -1.436831 0.230534 12 6 0 -1.565813 0.843143 1.104097 13 6 0 -3.049142 -0.441384 -0.492667 14 6 0 -0.675952 -2.318597 -1.010139 15 6 0 0.497082 -1.198519 0.876669 16 6 0 -3.964459 -0.998946 0.401760 17 6 0 -3.519975 -0.193049 -1.784363 18 6 0 2.634597 -0.650794 1.128936 19 6 0 -5.275868 -1.299032 0.071122 20 6 0 -4.827796 -0.476991 -2.166572 21 6 0 -3.386778 2.555511 1.518540 22 6 0 2.388950 -1.078347 2.411135 23 6 0 -5.685239 -1.026162 -1.225827 24 6 0 3.909276 -0.131162 0.612460 25 6 0 -2.971901 3.777370 -0.126798 26 6 0 5.071610 -0.109688 1.399189 27 6 0 3.974871 0.359428 -0.700567 28 6 0 6.261751 0.388707 0.895836 29 6 0 5.160109 0.859893 -1.215745 30 6 0 6.313199 0.878174 -0.418289 31 6 0 7.538595 1.392815 -0.942209 32 1 0 -1.464041 -1.965962 0.958901 33 1 0 -0.528805 1.131600 1.293859 34 1 0 -1.974407 0.369037 1.996211 35 1 0 -0.042107 -1.822166 -1.746418 36 1 0 -1.646868 -2.529394 -1.465639 37 1 0 -0.212388 -3.269219 -0.733911 38 1 0 -1.187105 1.430085 -1.201677 39 1 0 -2.826932 0.228610 -2.503490 40 1 0 -5.949625 -1.729868 0.802060 41 1 0 -5.179902 -0.279697 -3.172798 42 1 0 -3.793326 2.101911 2.411741 43 1 0 3.058311 -1.114280 3.258709 44 1 0 -3.024270 4.579915 -0.849843 45 1 0 5.054338 -0.489678 2.415211 46 1 0 3.078608 0.343187 -1.310244 47 1 0 7.153837 0.399518 1.512852 48 1 0 5.198805 1.237987 -2.231864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439095 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610427 4.273331 6.297522 0.000000 5 N 5.076680 3.631711 6.197543 2.932418 0.000000 6 N 2.562273 5.336625 8.720844 3.129017 4.813276 7 N 5.930680 4.755643 6.548144 2.773971 1.351491 8 N 7.158660 4.994024 6.384149 4.783389 2.189757 9 N 9.352238 12.859131 15.798902 9.556363 11.101323 10 C 3.861745 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673150 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916889 4.080604 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231485 1.352149 3.591915 3.738331 3.481544 17 C 6.260154 3.616268 3.612973 2.746980 3.657879 18 C 2.537916 6.261435 9.979455 4.399056 5.662357 19 C 6.538940 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658345 21 C 5.961507 3.835143 6.096327 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138958 5.874710 23 C 7.499630 3.590308 1.341039 4.994355 4.997637 24 C 3.978994 7.641535 11.139099 5.197338 6.619292 25 C 7.073814 5.392249 6.615658 4.016512 2.090195 26 C 4.702538 8.726207 12.441095 6.559897 7.734980 27 C 4.976473 8.076619 11.085718 4.927057 6.716215 28 C 6.077493 10.003442 13.546879 7.484969 8.757191 29 C 6.293999 9.440129 12.307834 6.097673 7.868121 30 C 6.766618 10.329665 13.491597 7.290767 8.821334 31 C 8.191202 11.720463 14.751662 8.516550 10.059388 32 H 2.768308 2.329922 6.077219 3.305788 4.106430 33 H 3.272555 3.896493 7.442484 2.595914 2.072904 34 H 3.416603 2.314489 6.347777 3.355846 2.059477 35 H 4.387105 4.941329 6.929476 2.535733 5.195846 36 H 4.784284 3.885966 5.443342 3.114815 5.176260 37 H 3.821652 4.587193 7.067395 3.851741 5.940212 38 H 5.206640 4.606651 6.390866 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850434 40 H 6.940890 2.570400 2.609880 5.841366 5.225282 41 H 8.361934 5.195118 2.599135 4.755789 5.451323 42 H 5.869990 3.462480 6.119769 4.877827 2.131624 43 H 2.446470 6.821239 11.114606 6.183108 6.698338 44 H 8.006798 6.393882 7.112855 4.610724 3.131517 45 H 4.433280 8.694706 12.675491 7.051014 7.968219 46 H 4.908832 7.464008 10.167069 4.009228 6.076256 47 H 6.775795 10.857092 14.537810 8.520394 9.655078 48 H 7.117699 9.921642 12.430354 6.258111 8.184032 6 7 8 9 10 6 N 0.000000 7 N 5.090231 0.000000 8 N 6.964231 2.254399 0.000000 9 N 7.613547 10.703632 12.696948 0.000000 10 C 3.234834 2.975870 4.497713 10.392810 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588740 2.428883 3.608840 10.445503 1.547208 13 C 4.674939 3.425754 4.407557 11.835112 1.535057 14 C 3.025088 5.385344 7.024929 10.102405 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524585 4.317597 4.691574 12.934757 2.577534 17 C 5.502847 3.704996 4.720975 12.228993 2.548756 18 C 1.377523 5.990195 7.759634 6.865595 4.443917 19 C 6.854944 5.239808 5.241080 14.231326 3.867771 20 C 6.838026 4.733849 5.264699 13.582219 3.844791 21 C 6.060432 2.199029 1.324460 12.290273 3.602468 22 C 2.315154 6.471046 7.945853 7.773983 4.816205 23 C 7.398526 5.388166 5.486576 14.502760 4.332895 24 C 2.454675 6.708618 8.609470 5.395591 5.555433 25 C 6.400043 1.323738 1.353564 11.740714 4.126173 26 C 3.744736 7.874829 9.663836 4.833288 6.839286 27 C 2.832085 6.533994 8.614506 4.833662 5.624617 28 C 4.879700 8.737875 10.593566 3.511325 7.940691 29 C 4.217399 7.546270 9.641859 3.511310 6.917345 30 C 5.073885 8.595369 10.588079 2.592015 7.979787 31 C 6.468531 9.728602 11.726583 1.163399 9.297897 32 H 3.329166 4.967446 6.097714 10.940798 2.143590 33 H 2.971093 2.732557 4.162031 9.472625 2.161034 34 H 4.073255 3.303456 3.919512 11.130268 2.194551 35 H 2.800212 5.292553 7.171689 9.324207 2.831203 36 H 4.064202 5.514767 6.981142 11.070525 2.769908 37 H 3.253512 6.388647 7.984477 10.137276 3.502509 38 H 3.791047 1.918970 4.050317 9.732385 1.934193 39 H 5.277271 3.548287 4.951693 11.529042 2.710643 40 H 7.586063 6.077391 5.799651 15.069928 4.730404 41 H 7.579705 5.307382 5.847973 13.991608 4.714263 42 H 6.414323 3.228223 2.153102 12.899543 4.011329 43 H 3.359212 7.329324 8.687062 7.745220 5.835015 44 H 7.101379 2.103291 2.150387 11.898625 4.960478 45 H 4.108445 8.273261 9.903809 5.634089 7.126641 46 H 2.452416 5.808109 7.969629 5.652281 4.850125 47 H 5.845861 9.678913 11.457226 3.494545 8.916814 48 H 4.846292 7.696535 9.852553 3.494774 7.247767 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829747 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624959 6.123701 5.439587 22 C 3.914446 4.587006 6.197631 4.757831 2.438891 23 C 5.074064 5.088469 2.797945 5.177824 6.532326 24 C 4.942240 5.582794 7.052456 5.333106 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711956 8.344804 6.612005 4.731267 27 C 5.224578 5.847219 7.072573 5.375669 4.124305 28 C 7.364726 7.843509 9.450382 7.687260 5.979219 29 C 6.587303 7.114771 8.343139 6.648660 5.509908 30 C 7.548364 8.024819 9.455168 7.708299 6.310055 31 C 8.922859 9.347714 10.754838 9.014321 7.720508 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607342 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931633 6.400638 5.626444 43 H 4.948404 5.464100 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359032 6.879086 8.609557 6.922008 4.861908 46 H 4.573184 5.258293 6.231637 4.612145 3.718027 47 H 8.303657 8.740491 10.432163 8.663674 6.875380 48 H 7.050530 7.552787 8.594983 6.975291 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770289 4.299010 6.832945 4.530030 4.985243 22 C 6.664060 7.300777 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806559 1.470228 9.274904 9.174914 25 C 4.906908 4.337296 7.253849 5.578288 5.069972 26 C 9.134341 9.162821 2.510949 10.499933 10.528428 27 C 8.129777 7.592929 2.482733 9.429855 8.963020 28 C 10.331750 10.158940 3.780362 11.689536 11.537150 29 C 9.451420 8.762184 3.762700 10.734365 10.121738 30 C 10.479805 9.985239 4.273612 11.801958 11.358466 31 C 11.825693 11.203399 5.702207 13.133291 12.566736 32 H 2.738178 3.859480 4.307831 3.970261 4.827056 33 H 4.139902 4.491909 3.634727 5.471532 5.748345 34 H 2.893779 4.122798 4.799494 4.169900 5.117261 35 H 4.547220 3.840707 4.099331 5.565014 4.988872 36 H 3.346742 3.011416 5.347139 4.128568 3.849931 37 H 4.530113 4.637500 4.293212 5.492590 5.581312 38 H 4.023046 2.901098 4.936317 5.077999 4.221681 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699273 4.790495 7.109231 4.386666 5.355540 43 H 7.582530 8.339969 2.220425 8.924875 9.593253 44 H 5.794322 4.888787 7.956045 6.362381 5.528000 45 H 9.254838 9.552133 2.745106 10.623698 10.892634 46 H 7.371368 6.637291 2.671093 8.625678 7.994824 47 H 11.260850 11.187182 4.655543 12.627796 12.564473 48 H 9.793123 8.846765 4.630079 11.020843 10.172421 21 22 23 24 25 21 C 0.000000 22 C 6.881910 0.000000 23 C 5.063877 8.855661 0.000000 24 C 7.827618 2.538461 9.809947 0.000000 25 C 2.090980 7.665365 5.625299 7.948191 0.000000 26 C 8.869152 3.026384 11.110375 1.403718 9.062888 27 C 7.996317 3.776907 9.773100 1.403218 7.763323 28 C 9.908426 4.409871 12.216132 2.425840 9.888839 29 C 9.132399 4.958866 11.008128 2.426748 8.707874 30 C 10.032662 5.218558 12.175431 2.803578 9.731567 31 C 11.259259 6.623473 13.446251 4.232193 10.808401 32 H 4.945082 4.212170 4.845078 5.688501 6.036411 33 H 3.200940 3.826939 6.131359 4.664273 3.871316 34 H 2.646437 4.615838 5.108658 6.064874 4.137499 35 H 6.403969 4.873247 5.722725 4.902777 6.523930 36 H 6.147265 5.781239 4.315746 6.398496 6.582058 37 H 7.005552 4.632298 5.935098 5.352404 7.591964 38 H 3.674877 5.668581 5.125128 5.630426 3.138568 39 H 4.680237 7.284716 3.372950 7.430685 4.273568 40 H 5.044403 8.517360 2.162736 9.989482 6.329241 41 H 5.767352 9.439580 2.145524 9.847000 5.532918 42 H 1.081130 6.952307 5.157138 8.219130 3.150568 43 H 7.618053 1.080610 9.826927 2.948440 8.470736 44 H 3.136696 8.482503 6.216930 8.509209 1.081487 45 H 9.018294 2.729623 11.352686 2.165551 9.438751 46 H 7.395783 4.042900 8.870584 2.147512 7.057111 47 H 10.758853 5.069039 13.205106 3.408739 10.799487 48 H 9.461164 5.900689 11.162477 3.409931 8.811368 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385880 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428616 32 H 6.808402 6.143536 8.076899 7.522892 8.394714 33 H 5.737294 4.985688 6.842657 6.223799 7.057527 34 H 7.087451 6.531969 8.309362 7.839574 8.647164 35 H 6.243198 4.689271 7.183877 5.876912 7.031762 36 H 7.694164 6.366677 8.754320 7.608196 8.721876 37 H 6.515626 5.540878 7.612553 6.793044 7.738460 38 H 6.950318 5.295604 7.808296 6.372789 7.561274 39 H 8.816593 7.037910 9.704906 8.114778 9.397446 40 H 11.155679 10.252740 12.394146 11.584670 12.596348 41 H 11.226107 9.504225 12.161907 10.585110 11.875158 42 H 9.192579 8.547958 10.312012 9.739879 10.566382 43 H 2.918971 4.322934 4.254899 5.323124 5.299479 44 H 9.622567 8.174519 10.336527 8.997583 10.053728 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375630 3.252961 0.000000 34 H 10.008978 2.605515 1.778923 0.000000 35 H 8.273445 3.059628 4.266719 4.747886 0.000000 36 H 10.001521 2.495852 4.718874 4.526874 1.776025 37 H 9.047412 2.476030 4.855839 4.878031 1.774296 38 H 8.729637 4.034592 2.598106 3.460081 3.490687 39 H 10.546901 4.319928 4.529529 4.581902 3.540352 40 H 13.954415 4.494531 6.149403 4.651210 6.434441 41 H 13.020484 5.807070 6.601174 6.116757 5.550740 42 H 11.839097 4.907535 3.584447 2.546366 6.838150 43 H 6.633715 5.144526 4.666049 5.396516 5.930007 44 H 11.033596 6.968098 4.765887 5.189772 7.119254 45 H 4.581221 6.840286 5.920934 7.093391 6.713302 46 H 4.596592 5.578247 4.518448 6.038731 3.823330 47 H 2.676192 8.953780 7.720550 9.141084 8.206115 48 H 2.676153 8.052315 6.726630 8.371778 6.088296 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174315 4.711906 2.413978 0.000000 40 H 4.929039 6.135528 6.056555 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410175 7.181036 4.505610 5.348146 4.682224 43 H 6.816210 5.593053 6.662763 8.345201 9.357189 44 H 7.267649 8.338407 3.663385 4.659115 7.148416 45 H 8.007970 6.736558 7.464783 9.317938 11.190510 46 H 5.532268 4.920598 4.403344 6.025974 9.500967 47 H 9.741783 8.530466 8.831878 10.759924 13.294369 48 H 7.851337 7.199984 6.471324 8.093521 11.928971 41 42 43 44 45 41 H 0.000000 42 H 6.227498 0.000000 43 H 10.484702 7.616178 0.000000 44 H 5.801613 4.167719 9.289879 0.000000 45 H 11.662316 9.219408 2.255158 10.080935 0.000000 46 H 8.488821 8.010602 4.795827 7.443584 4.298394 47 H 13.211275 11.115148 4.702440 11.253973 2.452106 48 H 10.531206 10.157157 6.345177 8.983174 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710760125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2778. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2778. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1407 335. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001560 -0.000001077 2 9 -0.000000041 -0.000000396 -0.000000413 3 9 -0.000000389 0.000001975 -0.000000068 4 8 -0.000000061 0.000000830 0.000000310 5 7 0.000000428 -0.000000149 0.000001322 6 7 -0.000000070 -0.000000369 -0.000000700 7 7 0.000000362 0.000000398 0.000001825 8 7 0.000000640 0.000000137 0.000002387 9 7 0.000000153 -0.000000524 0.000000043 10 6 -0.000000057 0.000000320 0.000000043 11 6 -0.000000226 0.000000001 -0.000000799 12 6 0.000000207 -0.000000340 0.000000581 13 6 -0.000000143 0.000000747 0.000000017 14 6 -0.000000492 0.000000673 -0.000001305 15 6 -0.000000167 -0.000000616 -0.000000755 16 6 -0.000000133 0.000000383 -0.000000205 17 6 -0.000000236 0.000001565 0.000000197 18 6 0.000000014 -0.000001085 -0.000000612 19 6 -0.000000206 0.000000783 -0.000000242 20 6 -0.000000330 0.000001983 0.000000181 21 6 0.000000613 -0.000000378 0.000001733 22 6 0.000000051 -0.000001749 -0.000000953 23 6 -0.000000303 0.000001584 -0.000000042 24 6 0.000000013 -0.000000957 -0.000000569 25 6 0.000000534 0.000000546 0.000002417 26 6 0.000000174 -0.000001582 -0.000000663 27 6 -0.000000016 -0.000000189 -0.000000322 28 6 0.000000155 -0.000001458 -0.000000596 29 6 0.000000052 -0.000000094 -0.000000084 30 6 0.000000115 -0.000000729 -0.000000240 31 6 -0.000000058 -0.000000702 -0.000000010 32 1 -0.000000220 -0.000000317 -0.000001033 33 1 0.000000298 -0.000000659 0.000000638 34 1 0.000000256 -0.000000839 0.000000361 35 1 -0.000000477 0.000001013 -0.000001113 36 1 -0.000000569 0.000001093 -0.000001332 37 1 -0.000000602 0.000000452 -0.000001905 38 1 0.000000077 0.000000861 0.000000882 39 1 -0.000000250 0.000001863 0.000000369 40 1 -0.000000202 0.000000468 -0.000000414 41 1 -0.000000398 0.000002613 0.000000332 42 1 0.000000553 -0.000000793 0.000001565 43 1 0.000000147 -0.000002331 -0.000001048 44 1 0.000000600 0.000000946 0.000002882 45 1 0.000000159 -0.000002171 -0.000000879 46 1 -0.000000116 0.000000272 -0.000000197 47 1 0.000000184 -0.000001983 -0.000000609 48 1 -0.000000076 0.000000465 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002882 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000020 Search for a local minimum. Step number 95 out of a maximum of 288 All quantities 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 95 DE= -1.32D-11 DEPred=-3.67D-11 R= 3.60D-01 Trust test= 3.60D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00106 0.00210 0.00286 0.00339 0.00505 Eigenvalues --- 0.00621 0.00936 0.01242 0.01498 0.01547 Eigenvalues --- 0.01769 0.01839 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02173 Eigenvalues --- 0.02185 0.02190 0.02201 0.02220 0.02231 Eigenvalues --- 0.02239 0.02263 0.02270 0.02285 0.02460 Eigenvalues --- 0.02499 0.02799 0.02925 0.04166 0.04598 Eigenvalues --- 0.04855 0.04941 0.05392 0.05475 0.05568 Eigenvalues --- 0.05621 0.05766 0.06385 0.06770 0.07250 Eigenvalues --- 0.07450 0.08524 0.08631 0.09594 0.12477 Eigenvalues --- 0.15260 0.15329 0.15785 0.15992 0.15997 Eigenvalues --- 0.16003 0.16004 0.16005 0.16005 0.16012 Eigenvalues --- 0.16016 0.16023 0.16060 0.16631 0.17715 Eigenvalues --- 0.18248 0.19943 0.20652 0.22044 0.22340 Eigenvalues --- 0.22961 0.23171 0.23433 0.23481 0.23539 Eigenvalues --- 0.23990 0.24268 0.24630 0.24826 0.24974 Eigenvalues --- 0.25048 0.25070 0.25253 0.25492 0.25804 Eigenvalues --- 0.26159 0.27459 0.28544 0.29672 0.30601 Eigenvalues --- 0.31733 0.32664 0.33747 0.34455 0.34477 Eigenvalues --- 0.34635 0.34727 0.34878 0.34997 0.35379 Eigenvalues --- 0.35417 0.35440 0.35460 0.35502 0.35557 Eigenvalues --- 0.35585 0.35726 0.35820 0.35879 0.35920 Eigenvalues --- 0.36075 0.41324 0.41761 0.42135 0.42248 Eigenvalues --- 0.43238 0.44183 0.45146 0.45205 0.46405 Eigenvalues --- 0.46551 0.47097 0.47215 0.47487 0.47758 Eigenvalues --- 0.47952 0.48138 0.48930 0.49508 0.51901 Eigenvalues --- 0.53505 0.54571 0.55177 0.56997 0.58437 Eigenvalues --- 0.61384 0.63619 1.25621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-5.27260258D-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: 0.80073 0.19927 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 -0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 -0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 -0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 -0.00000 0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 -0.00000 0.00000 2.63797 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 0.00000 0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 0.00000 -0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04304 0.00000 0.00000 -0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 -0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04371 -0.00000 -0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 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-0.00000 1.85453 A18 1.92022 -0.00000 -0.00000 0.00000 0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 -0.00000 0.00000 0.00000 1.87690 A24 1.89632 -0.00000 -0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 -0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 -0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 -0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 -0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 -0.00000 -0.00000 0.00000 -0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 -0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 0.00000 -0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 -0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 -0.00000 -0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 -0.00000 0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 -0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 0.00000 -0.00000 0.00000 -0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 -0.00000 -0.00000 0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 0.00000 -0.00000 0.00000 0.00000 2.14416 A56 2.21190 -0.00000 -0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 -0.00000 0.00000 -0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 -0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 0.00000 -0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 -0.00000 0.00000 -0.00000 2.12926 A63 2.12519 0.00000 -0.00000 0.00000 -0.00000 2.12519 A64 2.08611 0.00000 0.00000 -0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 -0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 -0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 -0.00000 0.00000 0.00000 2.15814 A69 2.10989 -0.00000 -0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 -0.00000 -0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 -0.00000 -0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 0.00000 0.00000 -0.00000 0.00000 2.07413 A74 2.09833 0.00000 -0.00000 0.00000 0.00000 2.09833 A75 2.09136 0.00000 -0.00000 0.00000 0.00000 2.09136 A76 2.09851 -0.00000 0.00000 -0.00000 -0.00000 2.09851 A77 2.09331 0.00000 -0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 0.00000 -0.00000 0.00000 0.00000 2.09305 A81 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 -0.00000 -0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 -0.00000 -0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 -0.00000 0.00000 3.14178 A85 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 -0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 -0.00000 0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 -0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 -0.00000 0.00000 -0.00000 3.13417 D5 -2.80321 -0.00000 -0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 0.00000 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0.00561 D25 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D26 0.00736 0.00000 -0.00000 -0.00000 -0.00000 0.00736 D27 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00823 -0.00000 -0.00000 0.00000 -0.00000 -0.00823 D29 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D30 -0.92512 0.00000 0.00000 0.00000 0.00000 -0.92512 D31 1.24543 0.00000 0.00000 0.00000 0.00000 1.24543 D32 -2.98994 0.00000 0.00000 0.00000 0.00000 -2.98993 D33 -2.99522 0.00000 0.00000 0.00000 0.00000 -2.99522 D34 -0.82468 0.00000 0.00000 0.00000 0.00000 -0.82468 D35 1.22314 0.00000 0.00000 0.00000 0.00000 1.22315 D36 1.17134 0.00000 0.00000 0.00000 0.00000 1.17134 D37 -2.94130 -0.00000 0.00000 0.00000 0.00000 -2.94130 D38 -0.89348 0.00000 0.00000 0.00000 0.00000 -0.89347 D39 1.15900 -0.00000 -0.00000 0.00000 0.00000 1.15900 D40 -0.92547 0.00000 -0.00000 0.00000 0.00000 -0.92547 D41 -3.02598 0.00000 -0.00000 0.00000 0.00000 -3.02598 D42 -3.07281 -0.00000 -0.00000 0.00000 0.00000 -3.07281 D43 1.12590 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D116 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 -0.00000 -0.00000 0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 -0.00000 0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 -0.00000 0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.446142D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595308 2.560098 2 9 0 -3.572668 -1.272251 1.666717 3 9 0 -6.950209 -1.307321 -1.571066 4 8 0 -0.926174 0.488283 -1.189495 5 7 0 -2.337240 2.045233 0.855958 6 7 0 1.552296 -0.731095 0.280556 7 7 0 -2.056181 2.825214 -0.211357 8 7 0 -3.813778 3.660744 0.926648 9 7 0 8.536331 1.812224 -1.368953 10 6 0 -1.598768 -0.113592 -0.111402 11 6 0 -0.842050 -1.436834 0.230533 12 6 0 -1.565809 0.843144 1.104092 13 6 0 -3.049143 -0.441385 -0.492667 14 6 0 -0.675954 -2.318602 -1.010138 15 6 0 0.497081 -1.198523 0.876669 16 6 0 -3.964459 -0.998943 0.401764 17 6 0 -3.519977 -0.193054 -1.784363 18 6 0 2.634596 -0.650797 1.128936 19 6 0 -5.275869 -1.299028 0.071128 20 6 0 -4.827799 -0.476996 -2.166570 21 6 0 -3.386768 2.555517 1.518536 22 6 0 2.388949 -1.078354 2.411134 23 6 0 -5.685242 -1.026162 -1.225821 24 6 0 3.909275 -0.131163 0.612461 25 6 0 -2.971895 3.777370 -0.126807 26 6 0 5.071611 -0.109700 1.399186 27 6 0 3.974866 0.359443 -0.700560 28 6 0 6.261751 0.388699 0.895835 29 6 0 5.160102 0.859912 -1.215737 30 6 0 6.313195 0.878181 -0.418284 31 6 0 7.538590 1.392826 -0.942203 32 1 0 -1.464042 -1.965963 0.958901 33 1 0 -0.528800 1.131599 1.293851 34 1 0 -1.974402 0.369040 1.996208 35 1 0 -0.042108 -1.822172 -1.746418 36 1 0 -1.646870 -2.529398 -1.465638 37 1 0 -0.212391 -3.269224 -0.733909 38 1 0 -1.187105 1.430079 -1.201685 39 1 0 -2.826934 0.228601 -2.503492 40 1 0 -5.949626 -1.729861 0.802068 41 1 0 -5.179906 -0.279705 -3.172796 42 1 0 -3.793312 2.101921 2.411741 43 1 0 3.058311 -1.114289 3.258708 44 1 0 -3.024265 4.579913 -0.849855 45 1 0 5.054342 -0.489703 2.415204 46 1 0 3.078600 0.343211 -1.310234 47 1 0 7.153840 0.399500 1.512847 48 1 0 5.198796 1.238018 -2.231851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610431 4.273331 6.297522 0.000000 5 N 5.076685 3.631710 6.197544 2.932418 0.000000 6 N 2.562273 5.336623 8.720844 3.129017 4.813271 7 N 5.930686 4.755641 6.548142 2.773971 1.351490 8 N 7.158664 4.994024 6.384155 4.783391 2.189757 9 N 9.352237 12.859127 15.798902 9.556361 11.101309 10 C 3.861747 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369626 2.393664 3.840773 12 C 3.673155 2.969668 6.385352 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916996 14 C 3.916887 4.080607 6.379937 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231485 1.352149 3.591915 3.738332 3.481544 17 C 6.260154 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261433 9.979455 4.399058 5.662354 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658347 21 C 5.961511 3.835144 6.096333 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138961 5.874711 23 C 7.499629 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641532 11.139099 5.197338 6.619285 25 C 7.073819 5.392248 6.615659 4.016513 2.090195 26 C 4.702538 8.726205 12.441095 6.559900 7.734980 27 C 4.976473 8.076614 11.085718 4.927053 6.716198 28 C 6.077493 10.003440 13.546880 7.484970 8.757188 29 C 6.293999 9.440124 12.307835 6.097668 7.868103 30 C 6.766618 10.329660 13.491598 7.290765 8.821323 31 C 8.191202 11.720459 14.751663 8.516548 10.059376 32 H 2.768307 2.329923 6.077217 3.305788 4.106430 33 H 3.272561 3.896493 7.442484 2.595914 2.072904 34 H 3.416606 2.314488 6.347778 3.355846 2.059477 35 H 4.387104 4.941332 6.929479 2.535732 5.195846 36 H 4.784282 3.885971 5.443344 3.114813 5.176261 37 H 3.821648 4.587196 7.067396 3.851740 5.940212 38 H 5.206646 4.606651 6.390866 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850436 40 H 6.940888 2.570399 2.609880 5.841366 5.225282 41 H 8.361934 5.195118 2.599135 4.755788 5.451325 42 H 5.869992 3.462483 6.119778 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183111 6.698340 44 H 8.006804 6.393880 7.112855 4.610724 3.131517 45 H 4.433281 8.694706 12.675491 7.051020 7.968226 46 H 4.908832 7.464002 10.167069 4.009219 6.076232 47 H 6.775795 10.857090 14.537811 8.520397 9.655078 48 H 7.117698 9.921636 12.430354 6.258104 8.184008 6 7 8 9 10 6 N 0.000000 7 N 5.090227 0.000000 8 N 6.964225 2.254399 0.000000 9 N 7.613547 10.703620 12.696929 0.000000 10 C 3.234833 2.975869 4.497714 10.392806 0.000000 11 C 2.496691 4.453586 5.941468 10.053296 1.562213 12 C 3.588735 2.428883 3.608840 10.445492 1.547208 13 C 4.674938 3.425752 4.407560 11.835110 1.535057 14 C 3.025090 5.385343 7.024931 10.102409 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524584 4.317595 4.691577 12.934754 2.577534 17 C 5.502848 3.704995 4.720981 12.228993 2.548756 18 C 1.377523 5.990194 7.759629 6.865595 4.443917 19 C 6.854943 5.239806 5.241084 14.231324 3.867771 20 C 6.838026 4.733847 5.264705 13.582219 3.844791 21 C 6.060426 2.199029 1.324460 12.290255 3.602470 22 C 2.315154 6.471050 7.945853 7.773982 4.816206 23 C 7.398526 5.388164 5.486582 14.502760 4.332896 24 C 2.454675 6.708614 8.609461 5.395591 5.555431 25 C 6.400040 1.323738 1.353564 11.740698 4.126173 26 C 3.744735 7.874833 9.663834 4.833288 6.839287 27 C 2.832085 6.533978 8.614486 4.833662 5.624612 28 C 4.879700 8.737875 10.593560 3.511325 7.940691 29 C 4.217400 7.546253 9.641836 3.511309 6.917340 30 C 5.073885 8.595360 10.588064 2.592014 7.979784 31 C 6.468531 9.728592 11.726565 1.163399 9.297894 32 H 3.329167 4.967445 6.097715 10.940798 2.143590 33 H 2.971087 2.732558 4.162030 9.472612 2.161034 34 H 4.073249 3.303456 3.919512 11.130256 2.194551 35 H 2.800214 5.292551 7.171690 9.324212 2.831203 36 H 4.064204 5.514765 6.981145 11.070529 2.769908 37 H 3.253515 6.388645 7.984478 10.137284 3.502509 38 H 3.791046 1.918969 4.050318 9.732380 1.934193 39 H 5.277272 3.548287 4.951699 11.529043 2.710643 40 H 7.586062 6.077389 5.799654 15.069925 4.730404 41 H 7.579706 5.307382 5.847981 13.991611 4.714263 42 H 6.414317 3.228223 2.153102 12.899522 4.011331 43 H 3.359212 7.329328 8.687062 7.745219 5.835016 44 H 7.101376 2.103291 2.150387 11.898611 4.960478 45 H 4.108444 8.273272 9.903816 5.634089 7.126644 46 H 2.452417 5.808084 7.969601 5.652281 4.850117 47 H 5.845860 9.678918 11.457225 3.494545 8.916815 48 H 4.846293 7.696510 9.852523 3.494774 7.247760 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458237 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834034 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906466 2.533748 3.624963 6.123704 5.439586 22 C 3.914446 4.587006 6.197631 4.757830 2.438891 23 C 5.074063 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582787 7.052455 5.333108 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172392 6.711955 8.344805 6.612004 4.731267 27 C 5.224579 5.847205 7.072570 5.375676 4.124306 28 C 7.364726 7.843506 9.450382 7.687260 5.979219 29 C 6.587304 7.114757 8.343136 6.648667 5.509908 30 C 7.548364 8.024809 9.455166 7.708303 6.310055 31 C 8.922859 9.347703 10.754836 9.014325 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466706 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236449 3.133504 35 H 2.167194 4.189388 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788215 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607345 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931639 6.400641 5.626442 43 H 4.948404 5.464101 7.199070 5.798116 3.498729 44 H 6.490804 4.461888 5.034048 7.289016 6.983629 45 H 6.359032 6.879091 8.609559 6.922004 4.861908 46 H 4.573185 5.258273 6.231632 4.612156 3.718027 47 H 8.303657 8.740491 10.432163 8.663672 6.875380 48 H 7.050531 7.552769 8.594978 6.975300 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648121 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770292 4.299015 6.832940 4.530035 4.985250 22 C 6.664058 7.300778 1.373746 8.017092 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806560 1.470228 9.274903 9.174915 25 C 4.906907 4.337298 7.253847 5.578288 5.069974 26 C 9.134340 9.162823 2.510949 10.499933 10.528430 27 C 8.129773 7.592928 2.482733 9.429853 8.963020 28 C 10.331749 10.158942 3.780362 11.689536 11.537151 29 C 9.451417 8.762183 3.762700 10.734363 10.121738 30 C 10.479803 9.985239 4.273612 11.801957 11.358466 31 C 11.825690 11.203399 5.702207 13.133289 12.566737 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491909 3.634723 5.471532 5.748346 34 H 2.893780 4.122798 4.799489 4.169900 5.117262 35 H 4.547222 3.840708 4.099332 5.565017 4.988874 36 H 3.346745 3.011415 5.347140 4.128571 3.849931 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023045 2.901097 4.936319 5.077999 4.221681 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657949 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699279 4.790502 7.109224 4.386673 5.355549 43 H 7.582529 8.339970 2.220425 8.924873 9.593253 44 H 5.794320 4.888788 7.956045 6.362380 5.528001 45 H 9.254839 9.552136 2.745106 10.623698 10.892636 46 H 7.371363 6.637288 2.671093 8.625675 7.994823 47 H 11.260850 11.187184 4.655543 12.627796 12.564475 48 H 9.793118 8.846763 4.630079 11.020840 10.172420 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 5.063883 8.855661 0.000000 24 C 7.827609 2.538461 9.809946 0.000000 25 C 2.090980 7.665367 5.625300 7.948185 0.000000 26 C 8.869149 3.026384 11.110376 1.403718 9.062890 27 C 7.996298 3.776907 9.773100 1.403218 7.763305 28 C 9.908419 4.409871 12.216132 2.425840 9.888838 29 C 9.132377 4.958866 11.008127 2.426748 8.707854 30 C 10.032647 5.218558 12.175431 2.803577 9.731555 31 C 11.259242 6.623473 13.446251 4.232192 10.808387 32 H 4.945084 4.212170 4.845076 5.688502 6.036411 33 H 3.200938 3.826941 6.131360 4.664265 3.871316 34 H 2.646437 4.615837 5.108658 6.064867 4.137499 35 H 6.403971 4.873247 5.722728 4.902779 6.523930 36 H 6.147269 5.781239 4.315748 6.398498 6.582058 37 H 7.005554 4.632297 5.935099 5.352407 7.591964 38 H 3.674878 5.668585 5.125128 5.630425 3.138569 39 H 4.680242 7.284718 3.372950 7.430687 4.273570 40 H 5.044406 8.517358 2.162736 9.989480 6.329240 41 H 5.767359 9.439581 2.145524 9.847002 5.532921 42 H 1.081130 6.952303 5.157147 8.219119 3.150568 43 H 7.618052 1.080610 9.826926 2.948440 8.470739 44 H 3.136696 8.482506 6.216930 8.509205 1.081487 45 H 9.018299 2.729623 11.352687 2.165551 9.438761 46 H 7.395757 4.042900 8.870582 2.147512 7.057084 47 H 10.758850 5.069039 13.205106 3.408739 10.799490 48 H 9.461137 5.900688 11.162476 3.409931 8.811340 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143537 8.076899 7.522893 8.394714 33 H 5.737293 4.985670 6.842653 6.223782 7.057516 34 H 7.087449 6.531955 8.309357 7.839560 8.647154 35 H 6.243197 4.689279 7.183877 5.876920 7.031766 36 H 7.694163 6.366683 8.754320 7.608202 8.721880 37 H 6.515624 5.540889 7.612554 6.793055 7.738466 38 H 6.950323 5.295595 7.808298 6.372781 7.561271 39 H 8.816596 7.037909 9.704909 8.114778 9.397447 40 H 11.155677 10.252737 12.394144 11.584668 12.596346 41 H 11.226109 9.504226 12.161909 10.585111 11.875159 42 H 9.192574 8.547938 10.312003 9.739857 10.566365 43 H 2.918972 4.322934 4.254899 5.323124 5.299479 44 H 9.622570 8.174502 10.336527 8.997563 10.053717 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375617 3.252962 0.000000 34 H 10.008967 2.605516 1.778923 0.000000 35 H 8.273449 3.059628 4.266716 4.747886 0.000000 36 H 10.001525 2.495852 4.718873 4.526876 1.776025 37 H 9.047419 2.476030 4.855839 4.878031 1.774296 38 H 8.729632 4.034592 2.598106 3.460081 3.490686 39 H 10.546902 4.319925 4.529530 4.581903 3.540352 40 H 13.954412 4.494530 6.149403 4.651211 6.434444 41 H 13.020486 5.807067 6.601174 6.116758 5.550741 42 H 11.839078 4.907538 3.584445 2.546366 6.838152 43 H 6.633715 5.144525 4.666052 5.396515 5.930006 44 H 11.033583 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840285 5.920940 7.093394 6.713298 46 H 4.596591 5.578249 4.518424 6.038713 3.823343 47 H 2.676191 8.953780 7.720550 9.141081 8.206114 48 H 2.676153 8.052317 6.726608 8.371760 6.088307 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822067 0.000000 39 H 3.174312 4.711904 2.413978 0.000000 40 H 4.929043 6.135530 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410180 7.181039 4.505612 5.348152 4.682231 43 H 6.816209 5.593052 6.662767 8.345203 9.357186 44 H 7.267648 8.338406 3.663385 4.659116 7.148414 45 H 8.007966 6.736551 7.464791 9.317942 11.190509 46 H 5.532278 4.920615 4.403329 6.025971 9.500963 47 H 9.741782 8.530463 8.831882 10.759928 13.294367 48 H 7.851346 7.200000 6.471310 8.093519 11.928968 41 42 43 44 45 41 H 0.000000 42 H 6.227507 0.000000 43 H 10.484703 7.616174 0.000000 44 H 5.801614 4.167719 9.289884 0.000000 45 H 11.662318 9.219410 2.255159 10.080947 0.000000 46 H 8.488821 8.010577 4.795826 7.443558 4.298394 47 H 13.211278 11.115143 4.702440 11.253978 2.452106 48 H 10.531206 10.157130 6.345176 8.983145 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711641090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3508 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3379 497. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001592 -0.000001046 2 9 -0.000000025 -0.000000392 -0.000000413 3 9 -0.000000393 0.000001976 -0.000000068 4 8 -0.000000056 0.000000815 0.000000304 5 7 0.000000349 -0.000000090 0.000001388 6 7 -0.000000148 -0.000000433 -0.000000623 7 7 0.000000423 0.000000468 0.000001722 8 7 0.000000622 0.000000024 0.000002493 9 7 0.000000141 -0.000000538 0.000000047 10 6 -0.000000027 0.000000284 0.000000042 11 6 -0.000000225 0.000000015 -0.000000771 12 6 0.000000243 -0.000000408 0.000000584 13 6 -0.000000148 0.000000750 0.000000018 14 6 -0.000000477 0.000000681 -0.000001323 15 6 -0.000000056 -0.000000538 -0.000000836 16 6 -0.000000123 0.000000393 -0.000000213 17 6 -0.000000238 0.000001566 0.000000202 18 6 0.000000005 -0.000001025 -0.000000793 19 6 -0.000000212 0.000000777 -0.000000244 20 6 -0.000000318 0.000001990 0.000000175 21 6 0.000000514 -0.000000339 0.000001760 22 6 0.000000062 -0.000001749 -0.000000909 23 6 -0.000000309 0.000001577 -0.000000034 24 6 0.000000048 -0.000000951 -0.000000551 25 6 0.000000606 0.000000507 0.000002389 26 6 0.000000099 -0.000001586 -0.000000663 27 6 -0.000000042 -0.000000223 -0.000000291 28 6 0.000000134 -0.000001464 -0.000000547 29 6 0.000000021 -0.000000115 -0.000000103 30 6 0.000000130 -0.000000715 -0.000000268 31 6 0.000000003 -0.000000672 -0.000000037 32 1 -0.000000217 -0.000000322 -0.000001026 33 1 0.000000301 -0.000000662 0.000000635 34 1 0.000000249 -0.000000827 0.000000354 35 1 -0.000000494 0.000000995 -0.000001089 36 1 -0.000000564 0.000001092 -0.000001332 37 1 -0.000000608 0.000000456 -0.000001909 38 1 0.000000069 0.000000883 0.000000877 39 1 -0.000000252 0.000001872 0.000000373 40 1 -0.000000201 0.000000465 -0.000000415 41 1 -0.000000401 0.000002615 0.000000330 42 1 0.000000575 -0.000000774 0.000001523 43 1 0.000000184 -0.000002337 -0.000001005 44 1 0.000000600 0.000000964 0.000002867 45 1 0.000000158 -0.000002158 -0.000000879 46 1 -0.000000101 0.000000262 -0.000000193 47 1 0.000000204 -0.000001972 -0.000000590 48 1 -0.000000074 0.000000456 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002867 RMS 0.000000895 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 0.000000016 Search for a local minimum. Step number 96 out of a maximum of 288 All quantities 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 96 DE= -1.14D-11 DEPred=-2.45D-12 R= 4.65D+00 Trust test= 4.65D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00109 0.00219 0.00280 0.00336 0.00504 Eigenvalues --- 0.00623 0.00939 0.01248 0.01498 0.01547 Eigenvalues --- 0.01770 0.01839 0.01958 0.02036 0.02052 Eigenvalues --- 0.02118 0.02125 0.02157 0.02168 0.02174 Eigenvalues --- 0.02185 0.02190 0.02201 0.02220 0.02231 Eigenvalues --- 0.02239 0.02263 0.02270 0.02284 0.02460 Eigenvalues --- 0.02499 0.02801 0.02928 0.04171 0.04583 Eigenvalues --- 0.04846 0.04941 0.05388 0.05466 0.05564 Eigenvalues --- 0.05615 0.05766 0.06378 0.06782 0.07250 Eigenvalues --- 0.07449 0.08528 0.08624 0.09595 0.12441 Eigenvalues --- 0.15182 0.15315 0.15783 0.15993 0.15997 Eigenvalues --- 0.16003 0.16004 0.16004 0.16005 0.16012 Eigenvalues --- 0.16017 0.16023 0.16051 0.16619 0.17717 Eigenvalues --- 0.18206 0.19922 0.20715 0.22042 0.22329 Eigenvalues --- 0.22958 0.23159 0.23424 0.23447 0.23526 Eigenvalues --- 0.23989 0.24253 0.24645 0.24815 0.24969 Eigenvalues --- 0.25045 0.25063 0.25246 0.25485 0.25804 Eigenvalues --- 0.26099 0.27445 0.28530 0.29651 0.30597 Eigenvalues --- 0.31742 0.32672 0.33749 0.34454 0.34477 Eigenvalues --- 0.34634 0.34722 0.34862 0.34984 0.35382 Eigenvalues --- 0.35417 0.35440 0.35461 0.35502 0.35556 Eigenvalues --- 0.35585 0.35730 0.35820 0.35876 0.35921 Eigenvalues --- 0.36061 0.41326 0.41770 0.42104 0.42250 Eigenvalues --- 0.43232 0.44183 0.45145 0.45203 0.46389 Eigenvalues --- 0.46552 0.47095 0.47216 0.47491 0.47761 Eigenvalues --- 0.47950 0.48138 0.48936 0.49543 0.51908 Eigenvalues --- 0.53512 0.54562 0.55182 0.56997 0.58433 Eigenvalues --- 0.61388 0.63635 1.25621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-4.25343397D-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= 1.09150743D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 -0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.543400D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595294 2.560098 2 9 0 -3.572668 -1.272263 1.666710 3 9 0 -6.950204 -1.307322 -1.571080 4 8 0 -0.926175 0.488296 -1.189487 5 7 0 -2.337250 2.045230 0.855973 6 7 0 1.552299 -0.731093 0.280554 7 7 0 -2.056191 2.825219 -0.211337 8 7 0 -3.813795 3.660735 0.926669 9 7 0 8.536342 1.812194 -1.368966 10 6 0 -1.598769 -0.113587 -0.111399 11 6 0 -0.842049 -1.436828 0.230530 12 6 0 -1.565816 0.843142 1.104100 13 6 0 -3.049142 -0.441382 -0.492668 14 6 0 -0.675950 -2.318591 -1.010145 15 6 0 0.497082 -1.198517 0.876667 16 6 0 -3.964458 -0.998949 0.401757 17 6 0 -3.519975 -0.193044 -1.784363 18 6 0 2.634597 -0.650791 1.128934 19 6 0 -5.275867 -1.299035 0.071118 20 6 0 -4.827795 -0.476987 -2.166574 21 6 0 -3.386781 2.555506 1.518551 22 6 0 2.388948 -1.078342 2.411134 23 6 0 -5.685238 -1.026161 -1.225831 24 6 0 3.909278 -0.131162 0.612458 25 6 0 -2.971909 3.777371 -0.126783 26 6 0 5.071604 -0.109663 1.399197 27 6 0 3.974881 0.359400 -0.700578 28 6 0 6.261746 0.388728 0.895843 29 6 0 5.160119 0.859861 -1.215757 30 6 0 6.313203 0.878167 -0.418292 31 6 0 7.538600 1.392803 -0.942213 32 1 0 -1.464039 -1.965963 0.958896 33 1 0 -0.528808 1.131599 1.293864 34 1 0 -1.974409 0.369032 1.996213 35 1 0 -0.042105 -1.822156 -1.746422 36 1 0 -1.646865 -2.529387 -1.465646 37 1 0 -0.212385 -3.269213 -0.733920 38 1 0 -1.187109 1.430091 -1.201673 39 1 0 -2.826932 0.228619 -2.503489 40 1 0 -5.949624 -1.729874 0.802054 41 1 0 -5.179901 -0.279690 -3.172800 42 1 0 -3.793327 2.101903 2.411752 43 1 0 3.058309 -1.114275 3.258709 44 1 0 -3.024280 4.579918 -0.849826 45 1 0 5.054325 -0.489629 2.415228 46 1 0 3.078622 0.343140 -1.310262 47 1 0 7.153828 0.399558 1.512866 48 1 0 5.198822 1.237934 -2.231884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076673 3.631709 6.197542 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129019 4.813280 7 N 5.930674 4.755641 6.548141 2.773972 1.351490 8 N 7.158652 4.994024 6.384152 4.783391 2.189757 9 N 9.352238 12.859134 15.798903 9.556367 11.101336 10 C 3.861741 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089656 6.369626 2.393665 3.840773 12 C 3.673144 2.969667 6.385352 2.407405 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916892 4.080604 6.379935 2.823719 5.028444 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231483 1.352149 3.591915 3.738331 3.481543 17 C 6.260152 3.616268 3.612973 2.746981 3.657879 18 C 2.537916 6.261436 9.979455 4.399056 5.662359 19 C 6.538939 2.333992 2.345268 4.868624 4.520572 20 C 7.406452 4.111189 2.355565 4.136317 4.658345 21 C 5.961499 3.835143 6.096330 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138956 5.874707 23 C 7.499629 3.590308 1.341039 4.994355 4.997637 24 C 3.978994 7.641536 11.139099 5.197339 6.619297 25 C 7.073807 5.392247 6.615657 4.016514 2.090194 26 C 4.702538 8.726205 12.441093 6.559893 7.734972 27 C 4.976474 8.076625 11.085721 4.927067 6.716239 28 C 6.077493 10.003441 13.546878 7.484966 8.757187 29 C 6.293999 9.440135 12.307837 6.097682 7.868146 30 C 6.766618 10.329667 13.491598 7.290770 8.821344 31 C 8.191202 11.720466 14.751663 8.516553 10.059400 32 H 2.768308 2.329922 6.077219 3.305788 4.106429 33 H 3.272548 3.896493 7.442483 2.595914 2.072904 34 H 3.416596 2.314488 6.347777 3.355846 2.059476 35 H 4.387107 4.941329 6.929475 2.535734 5.195847 36 H 4.784286 3.885966 5.443341 3.114815 5.176260 37 H 3.821658 4.587193 7.067394 3.851741 5.940212 38 H 5.206637 4.606651 6.390865 0.977350 2.436211 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225281 41 H 8.361932 5.195118 2.599135 4.755789 5.451324 42 H 5.869981 3.462481 6.119774 4.877828 2.131624 43 H 2.446470 6.821238 11.114605 6.183105 6.698334 44 H 8.006792 6.393880 7.112853 4.610725 3.131517 45 H 4.433280 8.694700 12.675488 7.051006 7.968198 46 H 4.908832 7.464017 10.167074 4.009246 6.076294 47 H 6.775794 10.857088 14.537808 8.520389 9.655066 48 H 7.117699 9.921651 12.430358 6.258125 8.184068 6 7 8 9 10 6 N 0.000000 7 N 5.090236 0.000000 8 N 6.964235 2.254399 0.000000 9 N 7.613546 10.703648 12.696965 0.000000 10 C 3.234836 2.975870 4.497714 10.392814 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588744 2.428883 3.608839 10.445512 1.547208 13 C 4.674940 3.425752 4.407559 11.835115 1.535057 14 C 3.025086 5.385344 7.024931 10.102400 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524586 4.317595 4.691575 12.934760 2.577534 17 C 5.502848 3.704994 4.720978 12.228995 2.548756 18 C 1.377523 5.990198 7.759635 6.865595 4.443918 19 C 6.854945 5.239805 5.241082 14.231329 3.867771 20 C 6.838027 4.733846 5.264702 13.582220 3.844791 21 C 6.060436 2.199029 1.324460 12.290287 3.602469 22 C 2.315154 6.471043 7.945848 7.773983 4.816203 23 C 7.398527 5.388164 5.486579 14.502762 4.332895 24 C 2.454675 6.708625 8.609475 5.395591 5.555435 25 C 6.400049 1.323738 1.353564 11.740732 4.126173 26 C 3.744736 7.874822 9.663824 4.833288 6.839283 27 C 2.832084 6.534022 8.614534 4.833662 5.624626 28 C 4.879700 8.737872 10.593559 3.511325 7.940690 29 C 4.217399 7.546299 9.641889 3.511309 6.917353 30 C 5.073885 8.595382 10.588091 2.592014 7.979790 31 C 6.468531 9.728617 11.726597 1.163399 9.297901 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971098 2.732558 4.162030 9.472635 2.161034 34 H 4.073258 3.303456 3.919512 11.130276 2.194551 35 H 2.800209 5.292553 7.171691 9.324202 2.831203 36 H 4.064200 5.514766 6.981144 11.070519 2.769908 37 H 3.253509 6.388647 7.984478 10.137268 3.502509 38 H 3.791051 1.918970 4.050319 9.732394 1.934193 39 H 5.277272 3.548286 4.951697 11.529044 2.710643 40 H 7.586064 6.077388 5.799652 15.069930 4.730404 41 H 7.579705 5.307380 5.847978 13.991610 4.714263 42 H 6.414327 3.228223 2.153102 12.899554 4.011330 43 H 3.359212 7.329321 8.687056 7.745221 5.835013 44 H 7.101385 2.103291 2.150387 11.898646 4.960478 45 H 4.108446 8.273240 9.903781 5.634089 7.126634 46 H 2.452414 5.808154 7.969674 5.652281 4.850140 47 H 5.845861 9.678902 11.457209 3.494545 8.916810 48 H 4.846291 7.696577 9.852597 3.494774 7.247779 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814343 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834031 5.829747 20 C 4.749061 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439587 22 C 3.914446 4.587003 6.197630 4.757833 2.438891 23 C 5.074063 5.088469 2.797945 5.177824 6.532326 24 C 4.942240 5.582797 7.052457 5.333104 3.584987 25 C 5.643745 3.478775 4.235294 6.573622 6.148193 26 C 6.172393 6.711949 8.344802 6.612010 4.731268 27 C 5.224577 5.847237 7.072579 5.375658 4.124305 28 C 7.364727 7.843506 9.450380 7.687262 5.979220 29 C 6.587302 7.114789 8.343145 6.648650 5.509907 30 C 7.548364 8.024826 9.455170 7.708295 6.310055 31 C 8.922858 9.347722 10.754841 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579912 34 H 2.767852 1.089768 2.829550 4.236449 3.133506 35 H 2.167193 4.189390 3.538461 1.091014 2.749590 36 H 2.172194 4.240768 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012732 1.093103 2.717557 38 H 3.223275 2.409257 2.733545 3.788217 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147799 5.092093 3.427727 5.607342 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931637 6.400639 5.626444 43 H 4.948403 5.464096 7.199068 5.798119 3.498729 44 H 6.490804 4.461888 5.034048 7.289018 6.983629 45 H 6.359034 6.879070 8.609552 6.922019 4.861909 46 H 4.573181 5.258322 6.231647 4.612125 3.718026 47 H 8.303658 8.740483 10.432159 8.663680 6.875380 48 H 7.050528 7.552812 8.594992 6.975275 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299013 6.832946 4.530033 4.985247 22 C 6.664058 7.300775 1.373746 8.017093 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274905 9.174915 25 C 4.906907 4.337297 7.253852 5.578287 5.069972 26 C 9.134339 9.162819 2.510949 10.499932 10.528427 27 C 8.129782 7.592934 2.482733 9.429860 8.963024 28 C 10.331749 10.158939 3.780363 11.689535 11.537149 29 C 9.451426 8.762189 3.762700 10.734370 10.121742 30 C 10.479807 9.985240 4.273612 11.801960 11.358467 31 C 11.825696 11.203401 5.702207 13.133293 12.566738 32 H 2.738178 3.859480 4.307831 3.970261 4.827056 33 H 4.139901 4.491908 3.634729 5.471532 5.748345 34 H 2.893779 4.122798 4.799495 4.169900 5.117261 35 H 4.547219 3.840707 4.099330 5.565013 4.988872 36 H 3.346741 3.011415 5.347139 4.128567 3.849931 37 H 4.530113 4.637499 4.293212 5.492589 5.581312 38 H 4.023045 2.901097 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699276 4.790500 7.109230 4.386670 5.355546 43 H 7.582529 8.339968 2.220425 8.924874 9.593252 44 H 5.794320 4.888787 7.956048 6.362379 5.528000 45 H 9.254833 9.552129 2.745106 10.623694 10.892630 46 H 7.371377 6.637300 2.671093 8.625685 7.994831 47 H 11.260847 11.187178 4.655543 12.627793 12.564470 48 H 9.793131 8.846773 4.630079 11.020850 10.172427 21 22 23 24 25 21 C 0.000000 22 C 6.881904 0.000000 23 C 5.063880 8.855660 0.000000 24 C 7.827622 2.538461 9.809947 0.000000 25 C 2.090980 7.665361 5.625298 7.948197 0.000000 26 C 8.869141 3.026384 11.110374 1.403718 9.062878 27 C 7.996342 3.776908 9.773104 1.403218 7.763353 28 C 9.908420 4.409871 12.216131 2.425840 9.888835 29 C 9.132424 4.958867 11.008132 2.426748 8.707905 30 C 10.032673 5.218558 12.175433 2.803578 9.731581 31 C 11.259271 6.623474 13.446253 4.232192 10.808417 32 H 4.945082 4.212170 4.845078 5.688501 6.036411 33 H 3.200939 3.826935 6.131359 4.664278 3.871316 34 H 2.646437 4.615835 5.108658 6.064877 4.137499 35 H 6.403971 4.873248 5.722725 4.902775 6.523932 36 H 6.147266 5.781241 4.315745 6.398494 6.582058 37 H 7.005553 4.632301 5.935097 5.352401 7.591965 38 H 3.674879 5.668579 5.125127 5.630430 3.138570 39 H 4.680240 7.284715 3.372950 7.430686 4.273569 40 H 5.044404 8.517359 2.162736 9.989482 6.329239 41 H 5.767356 9.439579 2.145524 9.847001 5.532919 42 H 1.081130 6.952300 5.157143 8.219133 3.150568 43 H 7.618047 1.080610 9.826926 2.948440 8.470731 44 H 3.136696 8.482499 6.216929 8.509217 1.081487 45 H 9.018268 2.729622 11.352683 2.165551 9.438726 46 H 7.395823 4.042901 8.870590 2.147512 7.057159 47 H 10.758837 5.069038 13.205103 3.408739 10.799473 48 H 9.461202 5.900689 11.162483 3.409931 8.811415 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143534 8.076899 7.522890 8.394713 33 H 5.737286 4.985709 6.842653 6.223820 7.057536 34 H 7.087445 6.531984 8.309359 7.839589 8.647170 35 H 6.243202 4.689259 7.183879 5.876901 7.031757 36 H 7.694168 6.366667 8.754323 7.608186 8.721872 37 H 6.515634 5.540861 7.612558 6.793027 7.738454 38 H 6.950314 5.295622 7.808294 6.372807 7.561281 39 H 8.816591 7.037915 9.704904 8.114784 9.397448 40 H 11.155677 10.252744 12.394145 11.584674 12.596350 41 H 11.226105 9.504228 12.161905 10.585113 11.875159 42 H 9.192568 8.547980 10.312005 9.739902 10.566391 43 H 2.918970 4.322936 4.254899 5.323126 5.299480 44 H 9.622558 8.174551 10.336523 8.997617 10.053744 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375639 3.252961 0.000000 34 H 10.008985 2.605514 1.778923 0.000000 35 H 8.273439 3.059628 4.266719 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526874 1.776025 37 H 9.047405 2.476030 4.855840 4.878030 1.774296 38 H 8.729645 4.034592 2.598107 3.460081 3.490688 39 H 10.546903 4.319928 4.529529 4.581902 3.540352 40 H 13.954417 4.494531 6.149402 4.651210 6.434440 41 H 13.020485 5.807070 6.601174 6.116757 5.550740 42 H 11.839107 4.907535 3.584445 2.546366 6.838152 43 H 6.633716 5.144526 4.666046 5.396512 5.930008 44 H 11.033615 6.968097 4.765887 5.189772 7.119256 45 H 4.581221 6.840288 5.920914 7.093376 6.713312 46 H 4.596591 5.578244 4.518483 6.038756 3.823308 47 H 2.676191 8.953781 7.720540 9.141075 8.206121 48 H 2.676153 8.052313 6.726659 8.371800 6.088278 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174315 4.711906 2.413977 0.000000 40 H 4.929038 6.135527 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769810 2.498563 4.300578 42 H 6.410177 7.181036 4.505612 5.348150 4.682228 43 H 6.816211 5.593057 6.662761 8.345200 9.357188 44 H 7.267649 8.338408 3.663387 4.659115 7.148414 45 H 8.007981 6.736576 7.464771 9.317933 11.190506 46 H 5.532250 4.920568 4.403375 6.025983 9.500973 47 H 9.741789 8.530476 8.831871 10.759921 13.294366 48 H 7.851322 7.199960 6.471350 8.093529 11.928977 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484701 7.616171 0.000000 44 H 5.801613 4.167719 9.289875 0.000000 45 H 11.662313 9.219382 2.255155 10.080910 0.000000 46 H 8.488827 8.010638 4.795828 7.443635 4.298394 47 H 13.211272 11.115132 4.702439 11.253959 2.452105 48 H 10.531211 10.157191 6.345179 8.983226 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709510177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3388 1515. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2802 2471. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001551 -0.000001065 2 9 -0.000000063 -0.000000408 -0.000000391 3 9 -0.000000374 0.000001977 -0.000000059 4 8 -0.000000061 0.000000852 0.000000322 5 7 0.000000575 -0.000000175 0.000001176 6 7 -0.000000008 -0.000000306 -0.000000756 7 7 0.000000289 0.000000384 0.000001939 8 7 0.000000597 0.000000233 0.000002296 9 7 0.000000154 -0.000000518 0.000000040 10 6 -0.000000047 0.000000299 0.000000051 11 6 -0.000000234 0.000000013 -0.000000880 12 6 0.000000160 -0.000000263 0.000000616 13 6 -0.000000117 0.000000768 -0.000000020 14 6 -0.000000505 0.000000668 -0.000001328 15 6 -0.000000249 -0.000000657 -0.000000679 16 6 -0.000000138 0.000000368 -0.000000165 17 6 -0.000000280 0.000001567 0.000000151 18 6 0.000000084 -0.000001123 -0.000000456 19 6 -0.000000245 0.000000774 -0.000000248 20 6 -0.000000323 0.000001977 0.000000215 21 6 0.000000635 -0.000000412 0.000001757 22 6 0.000000043 -0.000001746 -0.000001030 23 6 -0.000000294 0.000001599 -0.000000082 24 6 -0.000000042 -0.000000971 -0.000000581 25 6 0.000000571 0.000000503 0.000002424 26 6 0.000000171 -0.000001580 -0.000000645 27 6 -0.000000009 -0.000000193 -0.000000315 28 6 0.000000161 -0.000001474 -0.000000572 29 6 0.000000028 -0.000000087 -0.000000094 30 6 0.000000111 -0.000000721 -0.000000254 31 6 -0.000000020 -0.000000690 -0.000000022 32 1 -0.000000230 -0.000000322 -0.000001030 33 1 0.000000295 -0.000000659 0.000000640 34 1 0.000000270 -0.000000848 0.000000365 35 1 -0.000000468 0.000001020 -0.000001119 36 1 -0.000000573 0.000001102 -0.000001316 37 1 -0.000000592 0.000000452 -0.000001891 38 1 0.000000090 0.000000831 0.000000892 39 1 -0.000000251 0.000001849 0.000000372 40 1 -0.000000205 0.000000467 -0.000000410 41 1 -0.000000396 0.000002610 0.000000343 42 1 0.000000528 -0.000000815 0.000001620 43 1 0.000000108 -0.000002323 -0.000001091 44 1 0.000000591 0.000000951 0.000002882 45 1 0.000000171 -0.000002186 -0.000000895 46 1 -0.000000123 0.000000285 -0.000000201 47 1 0.000000188 -0.000001994 -0.000000608 48 1 -0.000000076 0.000000478 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002882 RMS 0.000000898 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 0.000000043 Search for a local minimum. Step number 97 out of a maximum of 288 All quantities 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 97 DE= 9.09D-13 DEPred=-3.54D-12 R=-2.57D-01 Trust test=-2.57D-01 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00108 0.00205 0.00293 0.00339 0.00505 Eigenvalues --- 0.00621 0.00938 0.01243 0.01498 0.01549 Eigenvalues --- 0.01770 0.01840 0.01959 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02173 Eigenvalues --- 0.02185 0.02191 0.02201 0.02221 0.02231 Eigenvalues --- 0.02239 0.02263 0.02270 0.02285 0.02460 Eigenvalues --- 0.02499 0.02799 0.02926 0.04167 0.04594 Eigenvalues --- 0.04861 0.04941 0.05383 0.05470 0.05567 Eigenvalues --- 0.05616 0.05766 0.06366 0.06776 0.07251 Eigenvalues --- 0.07438 0.08519 0.08625 0.09593 0.12461 Eigenvalues --- 0.15229 0.15327 0.15784 0.15992 0.15998 Eigenvalues --- 0.16003 0.16003 0.16005 0.16005 0.16013 Eigenvalues --- 0.16017 0.16023 0.16054 0.16627 0.17721 Eigenvalues --- 0.18226 0.19942 0.20658 0.22044 0.22335 Eigenvalues --- 0.22960 0.23178 0.23419 0.23463 0.23530 Eigenvalues --- 0.23993 0.24262 0.24626 0.24821 0.24983 Eigenvalues --- 0.25047 0.25085 0.25257 0.25496 0.25803 Eigenvalues --- 0.26114 0.27459 0.28531 0.29671 0.30609 Eigenvalues --- 0.31739 0.32668 0.33743 0.34454 0.34477 Eigenvalues --- 0.34634 0.34725 0.34870 0.34990 0.35379 Eigenvalues --- 0.35417 0.35439 0.35461 0.35502 0.35557 Eigenvalues --- 0.35585 0.35728 0.35820 0.35876 0.35922 Eigenvalues --- 0.36072 0.41328 0.41785 0.42129 0.42250 Eigenvalues --- 0.43245 0.44197 0.45145 0.45204 0.46416 Eigenvalues --- 0.46551 0.47098 0.47214 0.47489 0.47759 Eigenvalues --- 0.47955 0.48138 0.48941 0.49542 0.51893 Eigenvalues --- 0.53520 0.54565 0.55179 0.56997 0.58431 Eigenvalues --- 0.61380 0.63594 1.25622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.83255859D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07513575D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89922 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 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0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07414 A74 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 0.00000 0.00000 2.09851 A77 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-0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000410 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.315637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763585 -1.595329 2.560098 2 9 0 -3.572670 -1.272232 1.666729 3 9 0 -6.950214 -1.307322 -1.571051 4 8 0 -0.926172 0.488263 -1.189505 5 7 0 -2.337226 2.045238 0.855937 6 7 0 1.552291 -0.731097 0.280562 7 7 0 -2.056169 2.825205 -0.211389 8 7 0 -3.813751 3.660761 0.926620 9 7 0 8.536313 1.812267 -1.368936 10 6 0 -1.598766 -0.113600 -0.111406 11 6 0 -0.842054 -1.436841 0.230539 12 6 0 -1.565801 0.843147 1.104079 13 6 0 -3.049143 -0.441391 -0.492665 14 6 0 -0.675960 -2.318619 -1.010126 15 6 0 0.497078 -1.198531 0.876674 16 6 0 -3.964461 -0.998935 0.401773 17 6 0 -3.519978 -0.193072 -1.784363 18 6 0 2.634594 -0.650806 1.128938 19 6 0 -5.275873 -1.299018 0.071142 20 6 0 -4.827802 -0.477012 -2.166565 21 6 0 -3.386744 2.555538 1.518518 22 6 0 2.388951 -1.078373 2.411133 23 6 0 -5.685246 -1.026164 -1.225810 24 6 0 3.909270 -0.131163 0.612465 25 6 0 -2.971875 3.777369 -0.126843 26 6 0 5.071622 -0.109759 1.399168 27 6 0 3.974842 0.359510 -0.700532 28 6 0 6.261758 0.388651 0.895821 29 6 0 5.160075 0.859991 -1.215705 30 6 0 6.313184 0.878203 -0.418273 31 6 0 7.538575 1.392859 -0.942188 32 1 0 -1.464048 -1.965964 0.958911 33 1 0 -0.528790 1.131598 1.293834 34 1 0 -1.974395 0.369053 1.996200 35 1 0 -0.042112 -1.822196 -1.746408 36 1 0 -1.646876 -2.529415 -1.465625 37 1 0 -0.212400 -3.269240 -0.733890 38 1 0 -1.187101 1.430059 -1.201704 39 1 0 -2.826934 0.228573 -2.503498 40 1 0 -5.949630 -1.729840 0.802087 41 1 0 -5.179909 -0.279731 -3.172794 42 1 0 -3.793285 2.101955 2.411730 43 1 0 3.058315 -1.114308 3.258706 44 1 0 -3.024244 4.579904 -0.849899 45 1 0 5.054368 -0.489820 2.415164 46 1 0 3.078564 0.343322 -1.310190 47 1 0 7.153860 0.399406 1.512815 48 1 0 5.198754 1.238151 -2.231800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439100 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610440 4.273332 6.297522 0.000000 5 N 5.076704 3.631709 6.197547 2.932418 0.000000 6 N 2.562273 5.336620 8.720843 3.129012 4.813256 7 N 5.930706 4.755638 6.548140 2.773969 1.351490 8 N 7.158683 4.994027 6.384169 4.783393 2.189758 9 N 9.352236 12.859115 15.798899 9.556349 11.101269 10 C 3.861756 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089660 6.369625 2.393664 3.840773 12 C 3.673172 2.969667 6.385354 2.407405 1.449722 13 C 5.018748 2.372205 4.138974 2.420093 2.916998 14 C 3.916879 4.080613 6.379939 2.823715 5.028443 15 C 1.749970 4.146380 7.839984 3.023245 4.307638 16 C 5.231489 1.352149 3.591915 3.738332 3.481545 17 C 6.260158 3.616268 3.612973 2.746981 3.657884 18 C 2.537916 6.261430 9.979454 4.399058 5.662347 19 C 6.538941 2.333991 2.345268 4.868624 4.520575 20 C 7.406456 4.111189 2.355565 4.136317 4.658351 21 C 5.961528 3.835148 6.096346 4.202550 1.341979 22 C 1.712090 6.011044 10.155305 5.138968 5.874720 23 C 7.499631 3.590307 1.341039 4.994355 4.997641 24 C 3.978994 7.641526 11.139097 5.197334 6.619268 25 C 7.073839 5.392247 6.615663 4.016513 2.090195 26 C 4.702538 8.726208 12.441097 6.559908 7.734995 27 C 4.976472 8.076598 11.085711 4.927029 6.716135 28 C 6.077492 10.003440 13.546881 7.484975 8.757191 29 C 6.293998 9.440107 12.307828 6.097645 7.868039 30 C 6.766617 10.329651 13.491595 7.290756 8.821290 31 C 8.191201 11.720448 14.751659 8.516537 10.059338 32 H 2.768306 2.329926 6.077214 3.305787 4.106432 33 H 3.272581 3.896493 7.442485 2.595914 2.072904 34 H 3.416623 2.314487 6.347779 3.355846 2.059477 35 H 4.387097 4.941336 6.929482 2.535729 5.195844 36 H 4.784275 3.885979 5.443347 3.114809 5.176262 37 H 3.821634 4.587203 7.067397 3.851738 5.940212 38 H 5.206660 4.606650 6.390864 0.977350 2.436210 39 H 6.469811 4.494366 4.497762 2.325277 3.850440 40 H 6.940890 2.570399 2.609880 5.841366 5.225283 41 H 8.361936 5.195118 2.599135 4.755788 5.451330 42 H 5.870008 3.462490 6.119797 4.877831 2.131624 43 H 2.446471 6.821238 11.114605 6.183118 6.698350 44 H 8.006824 6.393878 7.112857 4.610723 3.131517 45 H 4.433280 8.694717 12.675496 7.051039 7.968273 46 H 4.908831 7.463978 10.167058 4.009175 6.076134 47 H 6.775794 10.857095 14.537815 8.520408 9.655100 48 H 7.117697 9.921613 12.430343 6.258069 8.183917 6 7 8 9 10 6 N 0.000000 7 N 5.090214 0.000000 8 N 6.964210 2.254399 0.000000 9 N 7.613547 10.703580 12.696873 0.000000 10 C 3.234827 2.975867 4.497717 10.392794 0.000000 11 C 2.496691 4.453585 5.941470 10.053297 1.562213 12 C 3.588721 2.428883 3.608840 10.445463 1.547208 13 C 4.674934 3.425750 4.407567 11.835101 1.535057 14 C 3.025096 5.385340 7.024935 10.102422 2.553699 15 C 1.298969 4.888088 6.496035 8.873385 2.558504 16 C 5.524580 4.317592 4.691583 12.934745 2.577535 17 C 5.502845 3.704994 4.720992 12.228986 2.548756 18 C 1.377523 5.990190 7.759620 6.865595 4.443915 19 C 6.854941 5.239803 5.241093 14.231317 3.867771 20 C 6.838024 4.733847 5.264719 13.582215 3.844791 21 C 6.060410 2.199029 1.324461 12.290204 3.602473 22 C 2.315154 6.471061 7.945860 7.773981 4.816210 23 C 7.398524 5.388163 5.486594 14.502755 4.332896 24 C 2.454675 6.708599 8.609439 5.395591 5.555426 25 C 6.400025 1.323738 1.353564 11.740648 4.126173 26 C 3.744734 7.874853 9.663849 4.833288 6.839293 27 C 2.832087 6.533911 8.614410 4.833661 5.624590 28 C 4.879699 8.737884 10.593562 3.511325 7.940693 29 C 4.217402 7.546184 9.641754 3.511309 6.917318 30 C 5.073885 8.595328 10.588020 2.592014 7.979774 31 C 6.468531 9.728555 11.726514 1.163399 9.297882 32 H 3.329167 4.967445 6.097719 10.940800 2.143590 33 H 2.971069 2.732561 4.162029 9.472578 2.161034 34 H 4.073237 3.303456 3.919512 11.130228 2.194551 35 H 2.800219 5.292546 7.171692 9.324225 2.831203 36 H 4.064208 5.514761 6.981151 11.070541 2.769908 37 H 3.253524 6.388643 7.984482 10.137306 3.502509 38 H 3.791039 1.918967 4.050319 9.732360 1.934193 39 H 5.277269 3.548287 4.951710 11.529037 2.710643 40 H 7.586060 6.077386 5.799662 15.069918 4.730404 41 H 7.579704 5.307382 5.847996 13.991608 4.714263 42 H 6.414301 3.228223 2.153102 12.899471 4.011336 43 H 3.359212 7.329343 8.687071 7.745217 5.835021 44 H 7.101362 2.103291 2.150387 11.898558 4.960478 45 H 4.108441 8.273325 9.903869 5.634089 7.126661 46 H 2.452422 5.807976 7.969487 5.652280 4.850080 47 H 5.845858 9.678947 11.457249 3.494545 8.916823 48 H 4.846296 7.696408 9.852406 3.494774 7.247729 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906205 3.069813 0.000000 15 C 1.505841 2.911294 3.876085 2.488097 0.000000 16 C 3.157612 3.104847 1.395952 3.814349 4.491181 17 C 3.574643 3.638084 1.397080 3.633983 4.922276 18 C 3.675874 4.458231 5.914247 4.279832 2.220949 19 C 4.438823 4.406866 2.451882 4.834038 5.829746 20 C 4.749060 4.804226 2.442711 4.686860 6.175454 21 C 4.906468 2.533748 3.624971 6.123708 5.439584 22 C 3.914446 4.587013 6.197634 4.757826 2.438891 23 C 5.074063 5.088471 2.797945 5.177828 6.532325 24 C 4.942240 5.582774 7.052451 5.333113 3.584987 25 C 5.643745 3.478775 4.235296 6.573621 6.148192 26 C 6.172390 6.711966 8.344809 6.611994 4.731266 27 C 5.224582 5.847157 7.072554 5.375703 4.124307 28 C 7.364725 7.843508 9.450384 7.687255 5.979218 29 C 6.587307 7.114709 8.343120 6.648694 5.509909 30 C 7.548365 8.024785 9.455159 7.708313 6.310055 31 C 8.922860 9.347676 10.754828 9.014337 7.720508 32 H 1.094245 2.814699 2.635132 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151372 2.579909 34 H 2.767853 1.089768 2.829550 4.236450 3.133503 35 H 2.167193 4.189386 3.538465 1.091014 2.749590 36 H 2.172195 4.240770 2.696823 1.092974 3.442986 37 H 2.164318 4.703355 4.012734 1.093103 2.717556 38 H 3.223274 2.409257 2.733544 3.788213 3.750414 39 H 3.766738 3.870759 2.131121 3.653086 4.950883 40 H 5.147801 5.092094 3.427727 5.607350 6.468996 41 H 5.633699 5.710891 3.427738 5.396272 7.033531 42 H 5.098082 2.873367 3.931650 6.400648 5.626440 43 H 4.948404 5.464109 7.199073 5.798112 3.498729 44 H 6.490803 4.461888 5.034048 7.289015 6.983629 45 H 6.359027 6.879126 8.609571 6.921978 4.861904 46 H 4.573190 5.258198 6.231606 4.612203 3.718030 47 H 8.303654 8.740507 10.432170 8.663659 6.875378 48 H 7.050535 7.552702 8.594955 6.975339 6.140503 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648119 6.824632 0.000000 19 C 1.385340 2.783735 8.007159 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770300 4.299027 6.832929 4.530045 4.985263 22 C 6.664060 7.300780 1.373746 8.017093 8.567292 23 C 2.368727 2.386296 8.654794 1.387126 1.386289 24 C 7.924207 7.806557 1.470228 9.274899 9.174913 25 C 4.906908 4.337303 7.253841 5.578289 5.069980 26 C 9.134344 9.162827 2.510948 10.499935 10.528434 27 C 8.129759 7.592915 2.482733 9.429842 8.963010 28 C 10.331750 10.158945 3.780362 11.689536 11.537154 29 C 9.451402 8.762171 3.762700 10.734352 10.121729 30 C 10.479795 9.985234 4.273611 11.801951 11.358463 31 C 11.825682 11.203393 5.702207 13.133282 12.566733 32 H 2.738177 3.859475 4.307832 3.970259 4.827051 33 H 4.139902 4.491910 3.634715 5.471533 5.748347 34 H 2.893779 4.122799 4.799482 4.169901 5.117263 35 H 4.547226 3.840708 4.099333 5.565021 4.988875 36 H 3.346751 3.011413 5.347141 4.128577 3.849931 37 H 4.530119 4.637497 4.293216 5.492596 5.581311 38 H 4.023044 2.901096 4.936319 5.077997 4.221679 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657947 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699291 4.790516 7.109211 4.386689 5.355566 43 H 7.582530 8.339974 2.220425 8.924873 9.593255 44 H 5.794320 4.888791 7.956040 6.362380 5.528005 45 H 9.254849 9.552146 2.745105 10.623705 10.892644 46 H 7.371341 6.637267 2.671094 8.625658 7.994807 47 H 11.260855 11.187191 4.655542 12.627800 12.564480 48 H 9.793098 8.846744 4.630079 11.020824 10.172406 21 22 23 24 25 21 C 0.000000 22 C 6.881913 0.000000 23 C 5.063895 8.855662 0.000000 24 C 7.827587 2.538460 9.809944 0.000000 25 C 2.090980 7.665378 5.625304 7.948167 0.000000 26 C 8.869161 3.026385 11.110379 1.403718 9.062909 27 C 7.996228 3.776906 9.773091 1.403218 7.763231 28 C 9.908418 4.409872 12.216134 2.425840 9.888844 29 C 9.132304 4.958864 11.008118 2.426748 8.707774 30 C 10.032607 5.218556 12.175427 2.803577 9.731516 31 C 11.259196 6.623472 13.446246 4.232192 10.808341 32 H 4.945088 4.212169 4.845074 5.688502 6.036413 33 H 3.200936 3.826949 6.131361 4.664247 3.871317 34 H 2.646437 4.615842 5.108659 6.064853 4.137499 35 H 6.403972 4.873243 5.722731 4.902784 6.523928 36 H 6.147276 5.781235 4.315751 6.398502 6.582058 37 H 7.005558 4.632289 5.935101 5.352416 7.591964 38 H 3.674879 5.668596 5.125126 5.630420 3.138568 39 H 4.680253 7.284722 3.372950 7.430685 4.273576 40 H 5.044415 8.517358 2.162736 9.989476 6.329241 41 H 5.767373 9.439582 2.145524 9.847001 5.532928 42 H 1.081130 6.952304 5.157164 8.219095 3.150568 43 H 7.618058 1.080610 9.826927 2.948439 8.470752 44 H 3.136696 8.482518 6.216932 8.509188 1.081487 45 H 9.018345 2.729625 11.352694 2.165551 9.438818 46 H 7.395654 4.042898 8.870568 2.147512 7.056969 47 H 10.758870 5.069040 13.205111 3.408739 10.799520 48 H 9.461034 5.900686 11.162463 3.409931 8.811223 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452758 1.428615 32 H 6.808399 6.143541 8.076898 7.522897 8.394716 33 H 5.737306 4.985611 6.842655 6.223724 7.057487 34 H 7.087458 6.531912 8.309358 7.839516 8.647131 35 H 6.243186 4.689309 7.183871 5.876948 7.031776 36 H 7.694153 6.366708 8.754315 7.608227 8.721890 37 H 6.515608 5.540933 7.612546 6.793098 7.738484 38 H 6.950338 5.295556 7.808307 6.372741 7.561256 39 H 8.816602 7.037897 9.704913 8.114766 9.397443 40 H 11.155679 10.252726 12.394144 11.584657 12.596340 41 H 11.226113 9.504218 12.161912 10.585104 11.875157 42 H 9.192581 8.547871 10.311998 9.739786 10.566324 43 H 2.918973 4.322930 4.254899 5.323120 5.299477 44 H 9.622593 8.174426 10.336536 8.997481 10.053678 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795054 0.000000 33 H 8.375585 3.252964 0.000000 34 H 10.008941 2.605519 1.778923 0.000000 35 H 8.273461 3.059628 4.266712 4.747885 0.000000 36 H 10.001536 2.495852 4.718872 4.526878 1.776025 37 H 9.047440 2.476031 4.855837 4.878032 1.774297 38 H 8.729614 4.034592 2.598108 3.460081 3.490683 39 H 10.546897 4.319922 4.529532 4.581904 3.540349 40 H 13.954405 4.494530 6.149403 4.651211 6.434449 41 H 13.020483 5.807063 6.601176 6.116759 5.550741 42 H 11.839031 4.907545 3.584441 2.546366 6.838156 43 H 6.633712 5.144525 4.666062 5.396521 5.930002 44 H 11.033536 6.968098 4.765889 5.189772 7.119251 45 H 4.581221 6.840279 5.920982 7.093426 6.713272 46 H 4.596591 5.578256 4.518332 6.038648 3.823398 47 H 2.676191 8.953777 7.720568 9.141095 8.206100 48 H 2.676153 8.052323 6.726530 8.371700 6.088349 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994807 4.822065 0.000000 39 H 3.174306 4.711900 2.413978 0.000000 40 H 4.929050 6.135536 6.056552 4.951112 0.000000 41 H 4.523033 6.289798 4.769810 2.498563 4.300578 42 H 6.410191 7.181045 4.505613 5.348165 4.682246 43 H 6.816205 5.593043 6.662779 8.345207 9.357186 44 H 7.267647 8.338405 3.663384 4.659121 7.148414 45 H 8.007942 6.736509 7.464825 9.317953 11.190516 46 H 5.532320 4.920688 4.403257 6.025949 9.500948 47 H 9.741769 8.530442 8.831903 10.759936 13.294371 48 H 7.851383 7.200061 6.471250 8.093499 11.928953 41 42 43 44 45 41 H 0.000000 42 H 6.227525 0.000000 43 H 10.484705 7.616176 0.000000 44 H 5.801619 4.167719 9.289898 0.000000 45 H 11.662325 9.219451 2.255167 10.081008 0.000000 46 H 8.488808 8.010480 4.795822 7.443438 4.298394 47 H 13.211284 11.115157 4.702442 11.254012 2.452106 48 H 10.531195 10.157032 6.345171 8.983021 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743421 0.0623748 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8714009531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2303 1696. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2346 2216. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001579 -0.000001009 2 9 0.000000020 -0.000000372 -0.000000436 3 9 -0.000000417 0.000001982 -0.000000084 4 8 -0.000000152 0.000000871 0.000000260 5 7 0.000000198 0.000000026 0.000001607 6 7 -0.000000276 -0.000000548 -0.000000620 7 7 0.000000494 0.000000453 0.000001526 8 7 0.000000625 -0.000000190 0.000002622 9 7 0.000000117 -0.000000570 0.000000068 10 6 0.000000049 0.000000143 0.000000004 11 6 -0.000000304 0.000000120 -0.000000739 12 6 0.000000232 -0.000000456 0.000000603 13 6 -0.000000201 0.000000743 0.000000086 14 6 -0.000000469 0.000000657 -0.000001381 15 6 0.000000074 -0.000000492 -0.000000926 16 6 -0.000000073 0.000000424 -0.000000295 17 6 -0.000000205 0.000001579 0.000000263 18 6 0.000000016 -0.000000978 -0.000000850 19 6 -0.000000192 0.000000786 -0.000000232 20 6 -0.000000297 0.000002002 0.000000141 21 6 0.000000416 -0.000000357 0.000001754 22 6 0.000000024 -0.000001781 -0.000000853 23 6 -0.000000327 0.000001537 0.000000026 24 6 0.000000088 -0.000000916 -0.000000513 25 6 0.000000675 0.000000591 0.000002388 26 6 0.000000106 -0.000001584 -0.000000671 27 6 -0.000000049 -0.000000240 -0.000000298 28 6 0.000000101 -0.000001443 -0.000000548 29 6 0.000000046 -0.000000131 -0.000000116 30 6 0.000000136 -0.000000730 -0.000000248 31 6 0.000000023 -0.000000640 -0.000000071 32 1 -0.000000193 -0.000000336 -0.000001020 33 1 0.000000311 -0.000000686 0.000000630 34 1 0.000000261 -0.000000822 0.000000351 35 1 -0.000000505 0.000000976 -0.000001047 36 1 -0.000000568 0.000001095 -0.000001310 37 1 -0.000000608 0.000000448 -0.000001900 38 1 0.000000108 0.000000933 0.000000835 39 1 -0.000000247 0.000001889 0.000000372 40 1 -0.000000194 0.000000464 -0.000000423 41 1 -0.000000416 0.000002618 0.000000308 42 1 0.000000624 -0.000000720 0.000001436 43 1 0.000000234 -0.000002342 -0.000000973 44 1 0.000000611 0.000000975 0.000002851 45 1 0.000000156 -0.000002122 -0.000000861 46 1 -0.000000101 0.000000245 -0.000000201 47 1 0.000000200 -0.000001957 -0.000000581 48 1 -0.000000068 0.000000436 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002851 RMS 0.000000897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000066 Search for a local minimum. Step number 98 out of a maximum of 288 All quantities 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 98 DE= 1.05D-11 DEPred=-2.32D-11 R=-4.52D-01 Trust test=-4.52D-01 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00112 0.00222 0.00281 0.00335 0.00503 Eigenvalues --- 0.00624 0.00941 0.01250 0.01498 0.01548 Eigenvalues --- 0.01770 0.01840 0.01958 0.02036 0.02052 Eigenvalues --- 0.02118 0.02125 0.02156 0.02168 0.02174 Eigenvalues --- 0.02184 0.02190 0.02201 0.02221 0.02231 Eigenvalues --- 0.02239 0.02263 0.02270 0.02284 0.02460 Eigenvalues --- 0.02499 0.02803 0.02926 0.04176 0.04579 Eigenvalues --- 0.04845 0.04942 0.05391 0.05463 0.05561 Eigenvalues --- 0.05615 0.05767 0.06395 0.06786 0.07252 Eigenvalues --- 0.07436 0.08529 0.08622 0.09599 0.12424 Eigenvalues --- 0.15113 0.15328 0.15783 0.15993 0.15998 Eigenvalues --- 0.16003 0.16003 0.16005 0.16005 0.16013 Eigenvalues --- 0.16017 0.16023 0.16047 0.16620 0.17722 Eigenvalues --- 0.18195 0.19908 0.20778 0.22040 0.22322 Eigenvalues --- 0.22954 0.23144 0.23390 0.23455 0.23522 Eigenvalues --- 0.23989 0.24272 0.24664 0.24798 0.24972 Eigenvalues --- 0.25043 0.25060 0.25258 0.25478 0.25804 Eigenvalues --- 0.26086 0.27438 0.28521 0.29653 0.30579 Eigenvalues --- 0.31732 0.32665 0.33746 0.34453 0.34478 Eigenvalues --- 0.34630 0.34714 0.34858 0.34981 0.35378 Eigenvalues --- 0.35418 0.35439 0.35459 0.35502 0.35555 Eigenvalues --- 0.35585 0.35729 0.35820 0.35873 0.35926 Eigenvalues --- 0.36055 0.41329 0.41786 0.42102 0.42252 Eigenvalues --- 0.43225 0.44160 0.45144 0.45203 0.46381 Eigenvalues --- 0.46553 0.47093 0.47220 0.47489 0.47755 Eigenvalues --- 0.47949 0.48138 0.48946 0.49571 0.51916 Eigenvalues --- 0.53525 0.54559 0.55185 0.56996 0.58429 Eigenvalues --- 0.61394 0.63613 1.25621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-8.16023432D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37658 0.62342 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 -0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 -0.00000 0.00000 2.55395 R8 2.73958 0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 -0.00000 0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 -0.00000 0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 -0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 -0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 -0.00000 0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 -0.00000 -0.00000 0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 -0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 -0.00000 0.00000 -0.00000 2.05015 R45 2.61893 0.00000 -0.00000 0.00000 -0.00000 2.61893 R46 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 0.00000 1.95691 A7 1.79345 -0.00000 -0.00000 0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 -0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 0.00000 1.93151 A12 1.91931 -0.00000 -0.00000 0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 -0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 -0.00000 0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89922 -0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 0.00000 -0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 0.00000 -0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 -0.00000 -0.00000 0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 -0.00000 0.00000 0.00000 1.87690 A24 1.89632 -0.00000 0.00000 -0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 -0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 -0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 -0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 -0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 -0.00000 0.00000 -0.00000 1.89639 A35 1.89053 0.00000 -0.00000 0.00000 0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 -0.00000 0.00000 2.10868 A38 2.19254 0.00000 -0.00000 0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 -0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 -0.00000 0.00000 2.04180 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 -0.00000 -0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 -0.00000 -0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 -0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 -0.00000 0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 -0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 0.00000 0.00000 -0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 0.00000 -0.00000 0.00000 -0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 0.00000 2.25449 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 -0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 -0.00000 0.00000 0.00000 0.00000 2.12519 A64 2.08611 0.00000 -0.00000 -0.00000 -0.00000 2.08611 A65 2.07189 0.00000 -0.00000 -0.00000 -0.00000 2.07189 A66 2.00203 -0.00000 0.00000 0.00000 0.00000 2.00203 A67 2.12300 -0.00000 -0.00000 0.00000 -0.00000 2.12300 A68 2.15814 0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 -0.00000 0.00000 -0.00000 0.00000 2.10989 A70 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A71 2.07155 0.00000 -0.00000 -0.00000 -0.00000 2.07155 A72 2.11072 -0.00000 0.00000 0.00000 0.00000 2.11072 A73 2.07414 -0.00000 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1.39832 -0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 0.00000 -0.00000 -0.00000 -0.00000 3.11056 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D10 -0.98616 -0.00000 -0.00000 -0.00000 -0.00001 -0.98617 D11 1.10084 0.00000 -0.00000 -0.00000 -0.00001 1.10084 D12 -3.12432 -0.00000 -0.00000 -0.00000 -0.00001 -3.12433 D13 2.11782 -0.00000 -0.00001 -0.00000 -0.00001 2.11781 D14 -2.07836 -0.00000 -0.00001 -0.00000 -0.00001 -2.07837 D15 -0.02034 -0.00000 -0.00001 -0.00000 -0.00001 -0.02035 D16 -0.00451 -0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D17 -3.13893 -0.00000 -0.00000 0.00000 -0.00000 -3.13893 D18 -3.11163 -0.00000 0.00000 0.00000 0.00000 -3.11163 D19 0.03713 0.00000 0.00000 0.00000 0.00000 0.03714 D20 -0.00776 -0.00000 -0.00000 -0.00000 -0.00000 -0.00776 D21 -3.11986 -0.00000 -0.00000 -0.00000 -0.00000 -3.11986 D22 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D23 -3.13388 0.00000 -0.00000 0.00000 -0.00000 -3.13388 D24 0.00561 -0.00000 -0.00000 -0.00000 -0.00000 0.00561 D25 -3.14078 -0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D26 0.00736 -0.00000 0.00000 0.00000 0.00000 0.00736 D27 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D28 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D29 3.13828 -0.00000 0.00000 -0.00000 0.00000 3.13828 D30 -0.92511 -0.00000 -0.00000 0.00000 -0.00000 -0.92512 D31 1.24543 0.00000 -0.00000 0.00000 -0.00000 1.24543 D32 -2.98993 -0.00000 -0.00000 0.00000 -0.00000 -2.98993 D33 -2.99522 -0.00000 -0.00000 0.00000 -0.00000 -2.99522 D34 -0.82467 -0.00000 -0.00000 0.00000 -0.00000 -0.82468 D35 1.22315 -0.00000 -0.00000 0.00000 -0.00000 1.22315 D36 1.17135 0.00000 -0.00000 0.00000 -0.00000 1.17134 D37 -2.94129 0.00000 -0.00000 0.00000 -0.00000 -2.94130 D38 -0.89347 -0.00000 -0.00000 0.00000 -0.00000 -0.89347 D39 1.15900 0.00000 0.00000 -0.00000 0.00000 1.15900 D40 -0.92547 -0.00000 0.00000 -0.00000 0.00000 -0.92547 D41 -3.02598 -0.00000 0.00000 -0.00000 0.00000 -3.02598 D42 -3.07282 0.00000 0.00000 -0.00000 0.00000 -3.07281 D43 1.12590 0.00000 0.00000 -0.00000 0.00000 1.12590 D44 -0.97461 0.00000 0.00000 0.00000 0.00000 -0.97461 D45 -0.96650 0.00000 0.00000 -0.00000 0.00000 -0.96650 D46 -3.05097 -0.00000 0.00000 -0.00000 0.00000 -3.05097 D47 1.13171 0.00000 0.00000 0.00000 0.00000 1.13171 D48 -3.09827 0.00000 -0.00000 -0.00000 -0.00000 -3.09827 D49 0.04798 -0.00000 -0.00000 -0.00000 -0.00000 0.04798 D50 1.12401 -0.00000 -0.00000 -0.00000 -0.00000 1.12400 D51 -2.01293 -0.00000 -0.00000 -0.00000 -0.00000 -2.01293 D52 -0.98887 0.00000 -0.00000 -0.00000 -0.00000 -0.98887 D53 2.15738 0.00000 -0.00000 -0.00000 -0.00000 2.15738 D54 1.12337 -0.00000 0.00000 0.00000 0.00000 1.12337 D55 -0.97954 -0.00000 0.00000 0.00000 0.00000 -0.97954 D56 -3.06759 -0.00000 0.00000 0.00000 0.00000 -3.06759 D57 -1.07617 0.00000 0.00000 -0.00000 0.00000 -1.07617 D58 3.10410 0.00000 0.00000 -0.00000 0.00000 3.10410 D59 1.01605 0.00000 0.00000 -0.00000 0.00000 1.01605 D60 -3.12209 -0.00000 0.00000 0.00000 0.00000 -3.12209 D61 1.05818 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3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.908139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595307 2.560098 2 9 0 -3.572668 -1.272252 1.666717 3 9 0 -6.950208 -1.307321 -1.571067 4 8 0 -0.926174 0.488284 -1.189494 5 7 0 -2.337240 2.045233 0.855959 6 7 0 1.552296 -0.731095 0.280556 7 7 0 -2.056181 2.825214 -0.211356 8 7 0 -3.813780 3.660743 0.926648 9 7 0 8.536331 1.812222 -1.368954 10 6 0 -1.598768 -0.113592 -0.111402 11 6 0 -0.842050 -1.436833 0.230533 12 6 0 -1.565810 0.843144 1.104092 13 6 0 -3.049143 -0.441385 -0.492667 14 6 0 -0.675954 -2.318601 -1.010138 15 6 0 0.497081 -1.198523 0.876669 16 6 0 -3.964459 -0.998944 0.401763 17 6 0 -3.519977 -0.193054 -1.784363 18 6 0 2.634596 -0.650797 1.128936 19 6 0 -5.275869 -1.299029 0.071128 20 6 0 -4.827799 -0.476995 -2.166569 21 6 0 -3.386769 2.555516 1.518536 22 6 0 2.388949 -1.078354 2.411134 23 6 0 -5.685241 -1.026162 -1.225822 24 6 0 3.909275 -0.131163 0.612461 25 6 0 -2.971896 3.777370 -0.126806 26 6 0 5.071611 -0.109699 1.399187 27 6 0 3.974866 0.359441 -0.700560 28 6 0 6.261751 0.388700 0.895835 29 6 0 5.160103 0.859910 -1.215737 30 6 0 6.313196 0.878181 -0.418285 31 6 0 7.538590 1.392824 -0.942203 32 1 0 -1.464042 -1.965963 0.958901 33 1 0 -0.528801 1.131599 1.293852 34 1 0 -1.974403 0.369040 1.996208 35 1 0 -0.042107 -1.822171 -1.746418 36 1 0 -1.646869 -2.529398 -1.465639 37 1 0 -0.212390 -3.269223 -0.733910 38 1 0 -1.187105 1.430080 -1.201684 39 1 0 -2.826934 0.228603 -2.503492 40 1 0 -5.949625 -1.729862 0.802068 41 1 0 -5.179906 -0.279704 -3.172796 42 1 0 -3.793314 2.101920 2.411741 43 1 0 3.058311 -1.114288 3.258708 44 1 0 -3.024265 4.579913 -0.849853 45 1 0 5.054341 -0.489700 2.415205 46 1 0 3.078601 0.343208 -1.310235 47 1 0 7.153840 0.399502 1.512848 48 1 0 5.198797 1.238015 -2.231852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610431 4.273331 6.297522 0.000000 5 N 5.076684 3.631710 6.197544 2.932418 0.000000 6 N 2.562273 5.336623 8.720845 3.129017 4.813271 7 N 5.930686 4.755641 6.548142 2.773971 1.351490 8 N 7.158664 4.994024 6.384154 4.783390 2.189757 9 N 9.352237 12.859127 15.798902 9.556361 11.101311 10 C 3.861747 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673154 2.969668 6.385352 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916996 14 C 3.916887 4.080607 6.379937 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231484 1.352149 3.591915 3.738332 3.481544 17 C 6.260154 3.616268 3.612973 2.746981 3.657881 18 C 2.537916 6.261433 9.979455 4.399058 5.662354 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658347 21 C 5.961510 3.835144 6.096332 4.202548 1.341979 22 C 1.712089 6.011042 10.155305 5.138961 5.874711 23 C 7.499629 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641531 11.139099 5.197338 6.619286 25 C 7.073819 5.392248 6.615659 4.016512 2.090194 26 C 4.702538 8.726205 12.441095 6.559900 7.734980 27 C 4.976473 8.076614 11.085718 4.927053 6.716200 28 C 6.077493 10.003440 13.546880 7.484970 8.757188 29 C 6.293999 9.440124 12.307835 6.097669 7.868105 30 C 6.766618 10.329660 13.491598 7.290765 8.821324 31 C 8.191202 11.720459 14.751662 8.516548 10.059377 32 H 2.768308 2.329923 6.077217 3.305788 4.106430 33 H 3.272560 3.896493 7.442484 2.595914 2.072904 34 H 3.416605 2.314488 6.347778 3.355846 2.059477 35 H 4.387104 4.941331 6.929479 2.535733 5.195846 36 H 4.784282 3.885970 5.443344 3.114813 5.176261 37 H 3.821649 4.587196 7.067396 3.851740 5.940212 38 H 5.206645 4.606651 6.390866 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850436 40 H 6.940888 2.570400 2.609880 5.841366 5.225282 41 H 8.361934 5.195118 2.599135 4.755789 5.451325 42 H 5.869992 3.462482 6.119776 4.877828 2.131624 43 H 2.446470 6.821236 11.114605 6.183111 6.698339 44 H 8.006803 6.393881 7.112855 4.610724 3.131517 45 H 4.433281 8.694706 12.675491 7.051019 7.968226 46 H 4.908832 7.464002 10.167069 4.009220 6.076234 47 H 6.775795 10.857090 14.537811 8.520397 9.655078 48 H 7.117698 9.921636 12.430354 6.258105 8.184011 6 7 8 9 10 6 N 0.000000 7 N 5.090228 0.000000 8 N 6.964226 2.254399 0.000000 9 N 7.613546 10.703621 12.696932 0.000000 10 C 3.234833 2.975869 4.497714 10.392807 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588735 2.428883 3.608840 10.445493 1.547208 13 C 4.674938 3.425753 4.407559 11.835110 1.535057 14 C 3.025090 5.385343 7.024931 10.102408 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524584 4.317595 4.691576 12.934754 2.577534 17 C 5.502848 3.704995 4.720979 12.228993 2.548756 18 C 1.377523 5.990194 7.759630 6.865595 4.443917 19 C 6.854943 5.239806 5.241083 14.231324 3.867771 20 C 6.838026 4.733848 5.264704 13.582219 3.844791 21 C 6.060427 2.199029 1.324460 12.290257 3.602469 22 C 2.315154 6.471049 7.945853 7.773982 4.816206 23 C 7.398526 5.388165 5.486581 14.502760 4.332895 24 C 2.454675 6.708614 8.609462 5.395591 5.555432 25 C 6.400040 1.323738 1.353564 11.740700 4.126173 26 C 3.744735 7.874832 9.663835 4.833288 6.839287 27 C 2.832085 6.533979 8.614488 4.833662 5.624612 28 C 4.879700 8.737875 10.593561 3.511325 7.940691 29 C 4.217400 7.546255 9.641839 3.511309 6.917340 30 C 5.073885 8.595361 10.588066 2.592014 7.979784 31 C 6.468531 9.728593 11.726567 1.163399 9.297894 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971087 2.732558 4.162030 9.472613 2.161034 34 H 4.073249 3.303456 3.919512 11.130257 2.194551 35 H 2.800213 5.292551 7.171690 9.324211 2.831203 36 H 4.064204 5.514765 6.981144 11.070528 2.769908 37 H 3.253514 6.388646 7.984478 10.137282 3.502509 38 H 3.791046 1.918969 4.050318 9.732381 1.934193 39 H 5.277272 3.548287 4.951698 11.529043 2.710643 40 H 7.586062 6.077389 5.799653 15.069925 4.730404 41 H 7.579706 5.307382 5.847979 13.991611 4.714263 42 H 6.414318 3.228223 2.153102 12.899525 4.011331 43 H 3.359212 7.329328 8.687063 7.745219 5.835016 44 H 7.101376 2.103291 2.150387 11.898612 4.960478 45 H 4.108444 8.273271 9.903815 5.634089 7.126644 46 H 2.452417 5.808087 7.969604 5.652280 4.850118 47 H 5.845860 9.678917 11.457225 3.494545 8.916815 48 H 4.846293 7.696512 9.852526 3.494774 7.247760 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458238 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834034 5.829747 20 C 4.749061 4.804224 2.442711 4.686861 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587006 6.197631 4.757830 2.438891 23 C 5.074063 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582788 7.052455 5.333108 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172392 6.711955 8.344805 6.612004 4.731267 27 C 5.224579 5.847207 7.072570 5.375675 4.124306 28 C 7.364726 7.843506 9.450382 7.687260 5.979219 29 C 6.587304 7.114759 8.343136 6.648666 5.509908 30 C 7.548364 8.024810 9.455166 7.708302 6.310055 31 C 8.922859 9.347704 10.754836 9.014324 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466706 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236449 3.133504 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733546 3.788215 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950884 40 H 5.147800 5.092094 3.427727 5.607345 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931638 6.400641 5.626443 43 H 4.948404 5.464101 7.199069 5.798116 3.498729 44 H 6.490803 4.461888 5.034048 7.289016 6.983629 45 H 6.359032 6.879091 8.609559 6.922004 4.861908 46 H 4.573185 5.258275 6.231633 4.612154 3.718027 47 H 8.303657 8.740491 10.432163 8.663672 6.875380 48 H 7.050531 7.552771 8.594978 6.975299 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648121 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299014 6.832940 4.530034 4.985248 22 C 6.664058 7.300778 1.373746 8.017092 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806560 1.470228 9.274903 9.174915 25 C 4.906908 4.337298 7.253848 5.578288 5.069974 26 C 9.134340 9.162823 2.510949 10.499933 10.528430 27 C 8.129773 7.592928 2.482733 9.429853 8.963020 28 C 10.331749 10.158942 3.780362 11.689536 11.537152 29 C 9.451417 8.762183 3.762700 10.734363 10.121738 30 C 10.479803 9.985239 4.273612 11.801957 11.358467 31 C 11.825690 11.203399 5.702207 13.133289 12.566737 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139901 4.491909 3.634723 5.471532 5.748346 34 H 2.893779 4.122798 4.799489 4.169900 5.117261 35 H 4.547222 3.840708 4.099331 5.565017 4.988875 36 H 3.346745 3.011415 5.347140 4.128571 3.849932 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023046 2.901098 4.936319 5.077999 4.221681 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657949 1.083438 3.411888 41 H 3.843448 2.165784 8.927993 3.401657 1.084156 42 H 3.699278 4.790501 7.109225 4.386672 5.355547 43 H 7.582528 8.339970 2.220425 8.924873 9.593253 44 H 5.794321 4.888788 7.956045 6.362380 5.528001 45 H 9.254839 9.552136 2.745106 10.623698 10.892636 46 H 7.371364 6.637289 2.671093 8.625675 7.994823 47 H 11.260849 11.187184 4.655543 12.627796 12.564475 48 H 9.793118 8.846763 4.630079 11.020840 10.172420 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 5.063881 8.855660 0.000000 24 C 7.827610 2.538461 9.809946 0.000000 25 C 2.090980 7.665367 5.625300 7.948186 0.000000 26 C 8.869150 3.026385 11.110376 1.403718 9.062889 27 C 7.996300 3.776907 9.773100 1.403218 7.763307 28 C 9.908420 4.409872 12.216132 2.425840 9.888838 29 C 9.132380 4.958866 11.008127 2.426748 8.707856 30 C 10.032649 5.218558 12.175431 2.803577 9.731556 31 C 11.259244 6.623473 13.446251 4.232192 10.808388 32 H 4.945083 4.212170 4.845076 5.688502 6.036411 33 H 3.200939 3.826940 6.131359 4.664266 3.871316 34 H 2.646437 4.615837 5.108658 6.064868 4.137499 35 H 6.403970 4.873247 5.722728 4.902779 6.523930 36 H 6.147268 5.781239 4.315748 6.398497 6.582058 37 H 7.005554 4.632297 5.935099 5.352407 7.591964 38 H 3.674878 5.668585 5.125128 5.630426 3.138568 39 H 4.680241 7.284718 3.372950 7.430687 4.273570 40 H 5.044406 8.517358 2.162736 9.989480 6.329240 41 H 5.767357 9.439581 2.145524 9.847002 5.532921 42 H 1.081130 6.952303 5.157145 8.219121 3.150568 43 H 7.618052 1.080610 9.826926 2.948440 8.470739 44 H 3.136696 8.482506 6.216930 8.509205 1.081487 45 H 9.018298 2.729624 11.352687 2.165551 9.438760 46 H 7.395760 4.042900 8.870582 2.147512 7.057087 47 H 10.758851 5.069039 13.205106 3.408739 10.799490 48 H 9.461140 5.900688 11.162476 3.409931 8.811342 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143537 8.076899 7.522892 8.394714 33 H 5.737293 4.985672 6.842654 6.223783 7.057517 34 H 7.087449 6.531956 8.309358 7.839561 8.647155 35 H 6.243197 4.689278 7.183876 5.876919 7.031765 36 H 7.694163 6.366683 8.754320 7.608201 8.721879 37 H 6.515625 5.540888 7.612554 6.793054 7.738466 38 H 6.950322 5.295596 7.808298 6.372782 7.561271 39 H 8.816596 7.037910 9.704909 8.114778 9.397447 40 H 11.155677 10.252737 12.394144 11.584668 12.596346 41 H 11.226109 9.504226 12.161909 10.585112 11.875160 42 H 9.192575 8.547940 10.312004 9.739860 10.566368 43 H 2.918972 4.322934 4.254899 5.323124 5.299479 44 H 9.622570 8.174504 10.336527 8.997565 10.053718 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375618 3.252962 0.000000 34 H 10.008968 2.605516 1.778923 0.000000 35 H 8.273448 3.059628 4.266716 4.747886 0.000000 36 H 10.001524 2.495852 4.718873 4.526875 1.776026 37 H 9.047418 2.476030 4.855839 4.878031 1.774296 38 H 8.729632 4.034592 2.598107 3.460081 3.490686 39 H 10.546902 4.319926 4.529530 4.581903 3.540352 40 H 13.954412 4.494530 6.149403 4.651210 6.434444 41 H 13.020486 5.807068 6.601174 6.116758 5.550742 42 H 11.839080 4.907538 3.584445 2.546366 6.838152 43 H 6.633715 5.144525 4.666051 5.396515 5.930006 44 H 11.033584 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840285 5.920939 7.093394 6.713298 46 H 4.596591 5.578248 4.518426 6.038715 3.823342 47 H 2.676191 8.953780 7.720550 9.141082 8.206113 48 H 2.676153 8.052316 6.726610 8.371762 6.088305 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822067 0.000000 39 H 3.174312 4.711905 2.413978 0.000000 40 H 4.929043 6.135530 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410179 7.181038 4.505611 5.348151 4.682230 43 H 6.816209 5.593052 6.662767 8.345203 9.357186 44 H 7.267648 8.338406 3.663385 4.659116 7.148415 45 H 8.007967 6.736552 7.464791 9.317942 11.190509 46 H 5.532276 4.920613 4.403331 6.025972 9.500964 47 H 9.741782 8.530464 8.831882 10.759928 13.294367 48 H 7.851345 7.199998 6.471312 8.093519 11.928968 41 42 43 44 45 41 H 0.000000 42 H 6.227505 0.000000 43 H 10.484703 7.616175 0.000000 44 H 5.801614 4.167719 9.289883 0.000000 45 H 11.662318 9.219410 2.255160 10.080946 0.000000 46 H 8.488821 8.010580 4.795826 7.443560 4.298394 47 H 13.211278 11.115144 4.702440 11.253978 2.452106 48 H 10.531207 10.157133 6.345176 8.983148 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711835853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3032 355. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3567 846. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000044 -0.000001598 -0.000001048 2 9 -0.000000037 -0.000000395 -0.000000410 3 9 -0.000000386 0.000001976 -0.000000064 4 8 -0.000000068 0.000000817 0.000000318 5 7 0.000000486 -0.000000185 0.000001307 6 7 -0.000000123 -0.000000420 -0.000000573 7 7 0.000000372 0.000000449 0.000001766 8 7 0.000000715 0.000000114 0.000002325 9 7 0.000000124 -0.000000534 0.000000055 10 6 -0.000000025 0.000000310 0.000000026 11 6 -0.000000190 0.000000004 -0.000000743 12 6 0.000000231 -0.000000380 0.000000573 13 6 -0.000000130 0.000000762 0.000000012 14 6 -0.000000483 0.000000677 -0.000001309 15 6 -0.000000063 -0.000000553 -0.000000856 16 6 -0.000000134 0.000000379 -0.000000185 17 6 -0.000000256 0.000001564 0.000000178 18 6 -0.000000000 -0.000001035 -0.000000790 19 6 -0.000000218 0.000000780 -0.000000240 20 6 -0.000000324 0.000001983 0.000000185 21 6 0.000000494 -0.000000296 0.000001767 22 6 0.000000102 -0.000001729 -0.000000965 23 6 -0.000000305 0.000001589 -0.000000061 24 6 -0.000000013 -0.000000963 -0.000000573 25 6 0.000000475 0.000000536 0.000002498 26 6 0.000000103 -0.000001597 -0.000000679 27 6 -0.000000038 -0.000000215 -0.000000261 28 6 0.000000152 -0.000001495 -0.000000499 29 6 -0.000000064 -0.000000110 -0.000000121 30 6 0.000000070 -0.000000746 -0.000000230 31 6 0.000000125 -0.000000627 -0.000000087 32 1 -0.000000223 -0.000000319 -0.000001036 33 1 0.000000297 -0.000000655 0.000000639 34 1 0.000000243 -0.000000838 0.000000368 35 1 -0.000000486 0.000001004 -0.000001103 36 1 -0.000000571 0.000001090 -0.000001336 37 1 -0.000000607 0.000000455 -0.000001909 38 1 0.000000070 0.000000868 0.000000884 39 1 -0.000000246 0.000001867 0.000000372 40 1 -0.000000201 0.000000467 -0.000000412 41 1 -0.000000397 0.000002612 0.000000336 42 1 0.000000558 -0.000000806 0.000001574 43 1 0.000000176 -0.000002337 -0.000001000 44 1 0.000000612 0.000000928 0.000002889 45 1 0.000000167 -0.000002170 -0.000000876 46 1 -0.000000090 0.000000274 -0.000000187 47 1 0.000000210 -0.000001978 -0.000000600 48 1 -0.000000063 0.000000474 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002889 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000017 Search for a local minimum. Step number 99 out of a maximum of 288 All quantities 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 99 DE= 1.91D-11 DEPred=-3.91D-11 R=-4.89D-01 Trust test=-4.89D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00106 0.00206 0.00287 0.00339 0.00505 Eigenvalues --- 0.00621 0.00936 0.01242 0.01498 0.01548 Eigenvalues --- 0.01769 0.01840 0.01959 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02173 Eigenvalues --- 0.02185 0.02191 0.02201 0.02221 0.02231 Eigenvalues --- 0.02239 0.02263 0.02270 0.02285 0.02460 Eigenvalues --- 0.02499 0.02801 0.02925 0.04168 0.04599 Eigenvalues --- 0.04858 0.04941 0.05402 0.05474 0.05568 Eigenvalues --- 0.05622 0.05768 0.06396 0.06771 0.07254 Eigenvalues --- 0.07454 0.08524 0.08631 0.09596 0.12473 Eigenvalues --- 0.15262 0.15328 0.15786 0.15993 0.15998 Eigenvalues --- 0.16003 0.16003 0.16005 0.16005 0.16013 Eigenvalues --- 0.16017 0.16023 0.16058 0.16635 0.17725 Eigenvalues --- 0.18251 0.19949 0.20646 0.22041 0.22339 Eigenvalues --- 0.22960 0.23174 0.23431 0.23475 0.23536 Eigenvalues --- 0.23992 0.24282 0.24638 0.24821 0.24975 Eigenvalues --- 0.25048 0.25068 0.25259 0.25497 0.25803 Eigenvalues --- 0.26141 0.27460 0.28544 0.29683 0.30609 Eigenvalues --- 0.31719 0.32684 0.33750 0.34455 0.34477 Eigenvalues --- 0.34632 0.34726 0.34873 0.34996 0.35377 Eigenvalues --- 0.35418 0.35439 0.35460 0.35502 0.35554 Eigenvalues --- 0.35585 0.35725 0.35820 0.35878 0.35921 Eigenvalues --- 0.36079 0.41331 0.41784 0.42136 0.42250 Eigenvalues --- 0.43252 0.44186 0.45144 0.45207 0.46431 Eigenvalues --- 0.46552 0.47101 0.47217 0.47486 0.47751 Eigenvalues --- 0.47953 0.48139 0.48941 0.49556 0.51897 Eigenvalues --- 0.53514 0.54569 0.55180 0.56997 0.58432 Eigenvalues --- 0.61388 0.63604 1.25622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.45254959D-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: 0.80206 0.19794 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 0.00000 0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 -0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 -0.00000 0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 0.00000 -0.00000 2.92380 R18 2.90084 0.00000 0.00000 -0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 -0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 -0.00000 0.00000 0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 -0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 -0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 -0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 -0.00000 0.00000 -0.00000 2.27437 A6 1.95691 0.00000 -0.00000 0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 -0.00000 0.00000 1.79345 A8 1.79177 0.00000 -0.00000 0.00000 0.00000 1.79177 A9 1.87413 -0.00000 -0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 -0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 -0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 -0.00000 0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 0.00000 1.92548 A15 1.94227 -0.00000 -0.00000 0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 -0.00000 0.00000 1.97211 A17 1.85453 0.00000 -0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 -0.00000 0.00000 0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 -0.00000 0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 -0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 -0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 -0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 0.00000 1.90543 A27 2.14799 0.00000 0.00000 -0.00000 0.00000 2.14799 A28 2.10610 -0.00000 -0.00000 0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 -0.00000 0.00000 0.00000 2.02909 A30 1.92604 0.00000 -0.00000 0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 -0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 -0.00000 0.00000 1.91991 A33 1.89927 -0.00000 -0.00000 0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 -0.00000 -0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.082019D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595311 2.560098 2 9 0 -3.572667 -1.272248 1.666719 3 9 0 -6.950210 -1.307321 -1.571063 4 8 0 -0.926174 0.488279 -1.189497 5 7 0 -2.337237 2.045234 0.855954 6 7 0 1.552295 -0.731095 0.280557 7 7 0 -2.056178 2.825212 -0.211363 8 7 0 -3.813774 3.660747 0.926643 9 7 0 8.536328 1.812231 -1.368950 10 6 0 -1.598767 -0.113593 -0.111403 11 6 0 -0.842051 -1.436835 0.230534 12 6 0 -1.565808 0.843144 1.104089 13 6 0 -3.049143 -0.441386 -0.492667 14 6 0 -0.675955 -2.318605 -1.010136 15 6 0 0.497080 -1.198524 0.876669 16 6 0 -3.964459 -0.998942 0.401765 17 6 0 -3.519977 -0.193057 -1.784363 18 6 0 2.634596 -0.650799 1.128936 19 6 0 -5.275870 -1.299027 0.071131 20 6 0 -4.827800 -0.476998 -2.166568 21 6 0 -3.386764 2.555521 1.518533 22 6 0 2.388949 -1.078357 2.411133 23 6 0 -5.685242 -1.026162 -1.225819 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971891 3.777370 -0.126813 26 6 0 5.071613 -0.109711 1.399183 27 6 0 3.974862 0.359455 -0.700555 28 6 0 6.261752 0.388691 0.895833 29 6 0 5.160098 0.859925 -1.215731 30 6 0 6.313193 0.878185 -0.418282 31 6 0 7.538587 1.392832 -0.942200 32 1 0 -1.464043 -1.965963 0.958903 33 1 0 -0.528798 1.131599 1.293848 34 1 0 -1.974401 0.369042 1.996206 35 1 0 -0.042108 -1.822177 -1.746416 36 1 0 -1.646871 -2.529401 -1.465636 37 1 0 -0.212393 -3.269227 -0.733906 38 1 0 -1.187104 1.430076 -1.201689 39 1 0 -2.826935 0.228597 -2.503493 40 1 0 -5.949626 -1.729858 0.802072 41 1 0 -5.179907 -0.279709 -3.172795 42 1 0 -3.793308 2.101927 2.411739 43 1 0 3.058311 -1.114291 3.258708 44 1 0 -3.024261 4.579912 -0.849862 45 1 0 5.054346 -0.489723 2.415197 46 1 0 3.078594 0.343230 -1.310226 47 1 0 7.153843 0.399484 1.512842 48 1 0 5.198789 1.238041 -2.231842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610432 4.273331 6.297522 0.000000 5 N 5.076687 3.631710 6.197544 2.932419 0.000000 6 N 2.562273 5.336622 8.720844 3.129016 4.813268 7 N 5.930689 4.755640 6.548142 2.773971 1.351490 8 N 7.158666 4.994025 6.384157 4.783391 2.189757 9 N 9.352237 12.859124 15.798902 9.556359 11.101302 10 C 3.861748 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673157 2.969667 6.385352 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916996 14 C 3.916886 4.080607 6.379937 2.823718 5.028443 15 C 1.749970 4.146379 7.839985 3.023244 4.307639 16 C 5.231485 1.352149 3.591915 3.738331 3.481544 17 C 6.260155 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261432 9.979454 4.399058 5.662352 19 C 6.538939 2.333992 2.345268 4.868624 4.520574 20 C 7.406453 4.111189 2.355565 4.136317 4.658347 21 C 5.961513 3.835145 6.096335 4.202549 1.341979 22 C 1.712090 6.011042 10.155304 5.138962 5.874712 23 C 7.499629 3.590308 1.341039 4.994355 4.997639 24 C 3.978994 7.641530 11.139098 5.197338 6.619282 25 C 7.073822 5.392248 6.615660 4.016513 2.090194 26 C 4.702538 8.726205 12.441095 6.559901 7.734982 27 C 4.976473 8.076611 11.085717 4.927049 6.716187 28 C 6.077492 10.003439 13.546880 7.484971 8.757188 29 C 6.293999 9.440120 12.307834 6.097665 7.868092 30 C 6.766618 10.329658 13.491598 7.290764 8.821317 31 C 8.191202 11.720456 14.751662 8.516546 10.059369 32 H 2.768307 2.329923 6.077216 3.305788 4.106430 33 H 3.272563 3.896492 7.442484 2.595914 2.072904 34 H 3.416608 2.314488 6.347777 3.355846 2.059477 35 H 4.387102 4.941332 6.929480 2.535732 5.195846 36 H 4.784281 3.885971 5.443344 3.114812 5.176261 37 H 3.821646 4.587196 7.067396 3.851740 5.940212 38 H 5.206648 4.606651 6.390865 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850436 40 H 6.940888 2.570400 2.609880 5.841366 5.225282 41 H 8.361934 5.195118 2.599135 4.755788 5.451326 42 H 5.869994 3.462484 6.119780 4.877829 2.131624 43 H 2.446471 6.821236 11.114605 6.183112 6.698340 44 H 8.006807 6.393880 7.112856 4.610724 3.131517 45 H 4.433280 8.694707 12.675492 7.051023 7.968234 46 H 4.908832 7.463997 10.167067 4.009212 6.076215 47 H 6.775794 10.857090 14.537812 8.520399 9.655082 48 H 7.117698 9.921631 12.430352 6.258098 8.183992 6 7 8 9 10 6 N 0.000000 7 N 5.090225 0.000000 8 N 6.964223 2.254399 0.000000 9 N 7.613547 10.703613 12.696919 0.000000 10 C 3.234832 2.975869 4.497714 10.392804 0.000000 11 C 2.496691 4.453586 5.941468 10.053296 1.562213 12 C 3.588732 2.428883 3.608840 10.445487 1.547208 13 C 4.674937 3.425752 4.407561 11.835109 1.535057 14 C 3.025091 5.385343 7.024932 10.102412 2.553699 15 C 1.298968 4.888088 6.496035 8.873385 2.558503 16 C 5.524583 4.317594 4.691578 12.934752 2.577534 17 C 5.502847 3.704995 4.720982 12.228992 2.548756 18 C 1.377523 5.990193 7.759627 6.865595 4.443916 19 C 6.854943 5.239806 5.241085 14.231323 3.867771 20 C 6.838026 4.733847 5.264707 13.582219 3.844791 21 C 6.060424 2.199029 1.324460 12.290246 3.602470 22 C 2.315154 6.471051 7.945853 7.773982 4.816206 23 C 7.398526 5.388164 5.486584 14.502759 4.332895 24 C 2.454675 6.708611 8.609457 5.395591 5.555430 25 C 6.400037 1.323738 1.353564 11.740689 4.126173 26 C 3.744735 7.874836 9.663837 4.833288 6.839288 27 C 2.832086 6.533966 8.614473 4.833662 5.624608 28 C 4.879700 8.737877 10.593560 3.511325 7.940691 29 C 4.217400 7.546241 9.641822 3.511309 6.917336 30 C 5.073885 8.595354 10.588056 2.592014 7.979782 31 C 6.468531 9.728585 11.726556 1.163399 9.297892 32 H 3.329167 4.967445 6.097716 10.940799 2.143590 33 H 2.971084 2.732559 4.162030 9.472606 2.161034 34 H 4.073247 3.303456 3.919512 11.130251 2.194551 35 H 2.800215 5.292551 7.171691 9.324214 2.831203 36 H 4.064205 5.514764 6.981146 11.070531 2.769908 37 H 3.253517 6.388645 7.984479 10.137288 3.502509 38 H 3.791045 1.918969 4.050319 9.732377 1.934193 39 H 5.277272 3.548287 4.951700 11.529043 2.710643 40 H 7.586062 6.077388 5.799655 15.069923 4.730404 41 H 7.579706 5.307382 5.847983 13.991611 4.714263 42 H 6.414314 3.228223 2.153102 12.899514 4.011332 43 H 3.359212 7.329330 8.687063 7.745218 5.835017 44 H 7.101374 2.103291 2.150387 11.898601 4.960478 45 H 4.108444 8.273281 9.903825 5.634089 7.126647 46 H 2.452418 5.808065 7.969582 5.652280 4.850111 47 H 5.845860 9.678922 11.457229 3.494545 8.916816 48 H 4.846293 7.696492 9.852502 3.494774 7.247754 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069812 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814346 4.491180 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458236 5.914248 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834034 5.829746 20 C 4.749061 4.804224 2.442711 4.686861 6.175455 21 C 4.906466 2.533748 3.624964 6.123704 5.439585 22 C 3.914446 4.587007 6.197631 4.757830 2.438891 23 C 5.074063 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582785 7.052454 5.333109 3.584987 25 C 5.643744 3.478775 4.235295 6.573621 6.148192 26 C 6.172392 6.711957 8.344806 6.612003 4.731267 27 C 5.224580 5.847197 7.072567 5.375681 4.124306 28 C 7.364726 7.843506 9.450382 7.687259 5.979219 29 C 6.587305 7.114749 8.343133 6.648672 5.509908 30 C 7.548364 8.024805 9.455165 7.708305 6.310055 31 C 8.922859 9.347698 10.754835 9.014327 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466706 4.151374 2.579910 34 H 2.767852 1.089768 2.829550 4.236449 3.133504 35 H 2.167194 4.189388 3.538464 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703355 4.012733 1.093103 2.717556 38 H 3.223275 2.409257 2.733545 3.788215 3.750412 39 H 3.766740 3.870757 2.131121 3.653090 4.950884 40 H 5.147800 5.092094 3.427727 5.607346 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098079 2.873367 3.931640 6.400642 5.626442 43 H 4.948404 5.464102 7.199070 5.798116 3.498729 44 H 6.490804 4.461888 5.034048 7.289016 6.983629 45 H 6.359031 6.879097 8.609561 6.921999 4.861907 46 H 4.573186 5.258260 6.231628 4.612165 3.718028 47 H 8.303656 8.740493 10.432164 8.663670 6.875379 48 H 7.050532 7.552757 8.594974 6.975308 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648121 6.824632 0.000000 19 C 1.385340 2.783735 8.007160 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770293 4.299017 6.832938 4.530036 4.985251 22 C 6.664058 7.300778 1.373746 8.017092 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924210 7.806560 1.470228 9.274902 9.174915 25 C 4.906908 4.337299 7.253846 5.578288 5.069975 26 C 9.134341 9.162824 2.510949 10.499933 10.528431 27 C 8.129771 7.592926 2.482733 9.429851 8.963018 28 C 10.331749 10.158942 3.780362 11.689535 11.537152 29 C 9.451414 8.762181 3.762700 10.734361 10.121737 30 C 10.479801 9.985238 4.273612 11.801956 11.358466 31 C 11.825688 11.203399 5.702207 13.133288 12.566737 32 H 2.738177 3.859478 4.307831 3.970260 4.827053 33 H 4.139901 4.491909 3.634721 5.471532 5.748346 34 H 2.893779 4.122798 4.799487 4.169900 5.117261 35 H 4.547223 3.840709 4.099332 5.565017 4.988875 36 H 3.346746 3.011415 5.347140 4.128572 3.849932 37 H 4.530115 4.637499 4.293214 5.492592 5.581312 38 H 4.023045 2.901097 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657949 1.083438 3.411888 41 H 3.843448 2.165784 8.927993 3.401657 1.084156 42 H 3.699280 4.790504 7.109221 4.386675 5.355551 43 H 7.582528 8.339971 2.220425 8.924872 9.593253 44 H 5.794321 4.888789 7.956043 6.362380 5.528002 45 H 9.254840 9.552138 2.745106 10.623699 10.892637 46 H 7.371359 6.637285 2.671094 8.625672 7.994821 47 H 11.260850 11.187185 4.655543 12.627796 12.564476 48 H 9.793115 8.846760 4.630079 11.020837 10.172418 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 5.063884 8.855660 0.000000 24 C 7.827605 2.538461 9.809946 0.000000 25 C 2.090980 7.665368 5.625301 7.948182 0.000000 26 C 8.869151 3.026384 11.110376 1.403718 9.062893 27 C 7.996286 3.776907 9.773098 1.403218 7.763292 28 C 9.908419 4.409871 12.216132 2.425840 9.888838 29 C 9.132365 4.958866 11.008126 2.426748 8.707840 30 C 10.032640 5.218557 12.175431 2.803577 9.731548 31 C 11.259234 6.623473 13.446250 4.232192 10.808378 32 H 4.945084 4.212169 4.845076 5.688502 6.036411 33 H 3.200938 3.826941 6.131360 4.664262 3.871316 34 H 2.646437 4.615837 5.108658 6.064864 4.137499 35 H 6.403971 4.873246 5.722729 4.902780 6.523930 36 H 6.147270 5.781238 4.315749 6.398498 6.582058 37 H 7.005555 4.632296 5.935099 5.352410 7.591964 38 H 3.674879 5.668587 5.125127 5.630424 3.138569 39 H 4.680243 7.284719 3.372950 7.430687 4.273571 40 H 5.044408 8.517357 2.162736 9.989479 6.329241 41 H 5.767361 9.439581 2.145524 9.847002 5.532922 42 H 1.081130 6.952302 5.157149 8.219115 3.150568 43 H 7.618052 1.080610 9.826926 2.948439 8.470740 44 H 3.136696 8.482507 6.216931 8.509202 1.081487 45 H 9.018306 2.729624 11.352688 2.165551 9.438770 46 H 7.395739 4.042900 8.870580 2.147512 7.057064 47 H 10.758853 5.069039 13.205107 3.408739 10.799495 48 H 9.461119 5.900688 11.162474 3.409931 8.811319 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522893 8.394714 33 H 5.737295 4.985660 6.842653 6.223772 7.057511 34 H 7.087450 6.531947 8.309357 7.839552 8.647150 35 H 6.243195 4.689285 7.183876 5.876925 7.031768 36 H 7.694161 6.366688 8.754320 7.608207 8.721882 37 H 6.515622 5.540897 7.612553 6.793064 7.738470 38 H 6.950325 5.295589 7.808300 6.372774 7.561268 39 H 8.816597 7.037908 9.704910 8.114777 9.397447 40 H 11.155677 10.252735 12.394144 11.584666 12.596345 41 H 11.226110 9.504225 12.161910 10.585111 11.875160 42 H 9.192575 8.547926 10.312002 9.739845 10.566358 43 H 2.918972 4.322933 4.254899 5.323123 5.299478 44 H 9.622574 8.174489 10.336528 8.997549 10.053710 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375611 3.252962 0.000000 34 H 10.008962 2.605516 1.778923 0.000000 35 H 8.273451 3.059628 4.266716 4.747885 0.000000 36 H 10.001527 2.495852 4.718873 4.526876 1.776025 37 H 9.047423 2.476030 4.855838 4.878031 1.774296 38 H 8.729629 4.034592 2.598107 3.460081 3.490686 39 H 10.546901 4.319925 4.529530 4.581903 3.540353 40 H 13.954411 4.494530 6.149402 4.651210 6.434445 41 H 13.020486 5.807067 6.601174 6.116758 5.550742 42 H 11.839070 4.907539 3.584444 2.546366 6.838153 43 H 6.633714 5.144525 4.666052 5.396515 5.930006 44 H 11.033574 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840283 5.920947 7.093399 6.713293 46 H 4.596591 5.578250 4.518408 6.038702 3.823353 47 H 2.676191 8.953779 7.720553 9.141083 8.206111 48 H 2.676153 8.052318 6.726594 8.371750 6.088314 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994810 4.822067 0.000000 39 H 3.174312 4.711904 2.413978 0.000000 40 H 4.929044 6.135530 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410182 7.181039 4.505612 5.348154 4.682233 43 H 6.816209 5.593051 6.662769 8.345204 9.357185 44 H 7.267648 8.338407 3.663385 4.659117 7.148415 45 H 8.007962 6.736544 7.464797 9.317944 11.190510 46 H 5.532285 4.920629 4.403316 6.025968 9.500961 47 H 9.741780 8.530460 8.831886 10.759929 13.294367 48 H 7.851353 7.200011 6.471300 8.093516 11.928965 41 42 43 44 45 41 H 0.000000 42 H 6.227509 0.000000 43 H 10.484703 7.616173 0.000000 44 H 5.801615 4.167719 9.289885 0.000000 45 H 11.662320 9.219417 2.255161 10.080957 0.000000 46 H 8.488819 8.010560 4.795825 7.443537 4.298394 47 H 13.211279 11.115145 4.702440 11.253984 2.452106 48 H 10.531205 10.157113 6.345175 8.983123 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8712588131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2409 669. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000006 -0.000001573 -0.000001066 2 9 -0.000000032 -0.000000405 -0.000000390 3 9 -0.000000348 0.000001980 -0.000000049 4 8 -0.000000072 0.000000823 0.000000312 5 7 0.000000687 -0.000000236 0.000001129 6 7 -0.000000060 -0.000000402 -0.000000616 7 7 0.000000306 0.000000466 0.000001879 8 7 0.000000703 0.000000239 0.000002170 9 7 0.000000214 -0.000000512 0.000000013 10 6 0.000000007 0.000000346 0.000000030 11 6 -0.000000171 0.000000002 -0.000000767 12 6 0.000000188 -0.000000328 0.000000593 13 6 -0.000000078 0.000000782 -0.000000009 14 6 -0.000000484 0.000000666 -0.000001316 15 6 -0.000000171 -0.000000593 -0.000000807 16 6 -0.000000160 0.000000346 -0.000000108 17 6 -0.000000337 0.000001572 0.000000089 18 6 0.000000050 -0.000001058 -0.000000654 19 6 -0.000000265 0.000000769 -0.000000275 20 6 -0.000000323 0.000001974 0.000000232 21 6 0.000000459 -0.000000298 0.000001793 22 6 0.000000111 -0.000001709 -0.000001004 23 6 -0.000000296 0.000001609 -0.000000118 24 6 -0.000000078 -0.000000966 -0.000000593 25 6 0.000000469 0.000000462 0.000002580 26 6 0.000000139 -0.000001565 -0.000000658 27 6 0.000000019 -0.000000216 -0.000000291 28 6 0.000000191 -0.000001404 -0.000000638 29 6 0.000000075 -0.000000132 -0.000000054 30 6 0.000000177 -0.000000699 -0.000000294 31 6 -0.000000223 -0.000000764 0.000000066 32 1 -0.000000239 -0.000000323 -0.000001029 33 1 0.000000296 -0.000000663 0.000000636 34 1 0.000000239 -0.000000855 0.000000382 35 1 -0.000000480 0.000001014 -0.000001109 36 1 -0.000000582 0.000001091 -0.000001338 37 1 -0.000000605 0.000000453 -0.000001906 38 1 0.000000073 0.000000860 0.000000894 39 1 -0.000000241 0.000001870 0.000000383 40 1 -0.000000196 0.000000461 -0.000000405 41 1 -0.000000388 0.000002614 0.000000357 42 1 0.000000518 -0.000000854 0.000001652 43 1 0.000000145 -0.000002336 -0.000001037 44 1 0.000000612 0.000000925 0.000002893 45 1 0.000000159 -0.000002150 -0.000000854 46 1 -0.000000097 0.000000251 -0.000000204 47 1 0.000000169 -0.000001965 -0.000000592 48 1 -0.000000072 0.000000432 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002893 RMS 0.000000897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000046 Search for a local minimum. Step number 100 out of a maximum of 288 All quantities 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 19 100 DE= -1.32D-11 DEPred=-2.08D-12 R= 6.33D+00 Trust test= 6.33D+00 RLast= 2.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00109 0.00219 0.00290 0.00337 0.00502 Eigenvalues --- 0.00625 0.00939 0.01249 0.01498 0.01547 Eigenvalues --- 0.01770 0.01840 0.01958 0.02036 0.02052 Eigenvalues --- 0.02118 0.02125 0.02157 0.02168 0.02174 Eigenvalues --- 0.02185 0.02190 0.02201 0.02221 0.02231 Eigenvalues --- 0.02239 0.02263 0.02270 0.02284 0.02460 Eigenvalues --- 0.02499 0.02803 0.02929 0.04167 0.04581 Eigenvalues --- 0.04844 0.04940 0.05387 0.05461 0.05563 Eigenvalues --- 0.05615 0.05767 0.06387 0.06783 0.07254 Eigenvalues --- 0.07446 0.08528 0.08623 0.09599 0.12443 Eigenvalues --- 0.15153 0.15322 0.15784 0.15993 0.15997 Eigenvalues --- 0.16003 0.16003 0.16005 0.16005 0.16014 Eigenvalues --- 0.16017 0.16022 0.16047 0.16614 0.17726 Eigenvalues --- 0.18204 0.19910 0.20732 0.22038 0.22323 Eigenvalues --- 0.22957 0.23150 0.23410 0.23422 0.23523 Eigenvalues --- 0.23993 0.24264 0.24638 0.24805 0.24980 Eigenvalues --- 0.25046 0.25076 0.25257 0.25482 0.25803 Eigenvalues --- 0.26079 0.27441 0.28532 0.29663 0.30612 Eigenvalues --- 0.31726 0.32690 0.33750 0.34454 0.34478 Eigenvalues --- 0.34629 0.34716 0.34855 0.34983 0.35382 Eigenvalues --- 0.35418 0.35439 0.35462 0.35502 0.35554 Eigenvalues --- 0.35585 0.35727 0.35820 0.35874 0.35930 Eigenvalues --- 0.36068 0.41334 0.41803 0.42140 0.42251 Eigenvalues --- 0.43246 0.44212 0.45143 0.45204 0.46447 Eigenvalues --- 0.46552 0.47112 0.47213 0.47493 0.47760 Eigenvalues --- 0.47955 0.48139 0.48948 0.49524 0.51885 Eigenvalues --- 0.53525 0.54561 0.55169 0.56996 0.58435 Eigenvalues --- 0.61376 0.63602 1.25624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.30143253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.08533989D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95216 R17 2.92380 0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 -0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09793 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 0.00000 0.00000 -0.00000 -0.00000 1.87689 A24 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 -0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98159 -0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13727 D102 0.00979 -0.00000 0.00000 -0.00001 -0.00001 0.00978 D103 0.00348 0.00000 0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 0.00000 -0.00001 -0.00001 -3.13266 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14085 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 0.00001 0.00001 3.13438 D112 -0.00453 0.00000 0.00000 0.00001 0.00001 -0.00453 D113 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000453 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-2.987741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763579 -1.595280 2.560098 2 9 0 -3.572672 -1.272281 1.666697 3 9 0 -6.950195 -1.307322 -1.571105 4 8 0 -0.926174 0.488314 -1.189473 5 7 0 -2.337263 2.045225 0.855994 6 7 0 1.552301 -0.731092 0.280550 7 7 0 -2.056205 2.825222 -0.211309 8 7 0 -3.813806 3.660730 0.926706 9 7 0 8.536353 1.812159 -1.368986 10 6 0 -1.598771 -0.113581 -0.111393 11 6 0 -0.842047 -1.436823 0.230527 12 6 0 -1.565826 0.843136 1.104114 13 6 0 -3.049141 -0.441378 -0.492671 14 6 0 -0.675946 -2.318577 -1.010154 15 6 0 0.497083 -1.198513 0.876664 16 6 0 -3.964459 -0.998956 0.401746 17 6 0 -3.519970 -0.193030 -1.784365 18 6 0 2.634599 -0.650785 1.128933 19 6 0 -5.275865 -1.299044 0.071099 20 6 0 -4.827788 -0.476973 -2.166584 21 6 0 -3.386793 2.555496 1.518579 22 6 0 2.388947 -1.078328 2.411134 23 6 0 -5.685232 -1.026160 -1.225849 24 6 0 3.909280 -0.131162 0.612454 25 6 0 -2.971923 3.777374 -0.126746 26 6 0 5.071592 -0.109602 1.399214 27 6 0 3.974901 0.359332 -0.700607 28 6 0 6.261735 0.388781 0.895856 29 6 0 5.160142 0.859783 -1.215790 30 6 0 6.313210 0.878149 -0.418304 31 6 0 7.538608 1.392776 -0.942230 32 1 0 -1.464036 -1.965964 0.958890 33 1 0 -0.528820 1.131595 1.293885 34 1 0 -1.974422 0.369017 1.996221 35 1 0 -0.042102 -1.822135 -1.746428 36 1 0 -1.646860 -2.529372 -1.465658 37 1 0 -0.212379 -3.269200 -0.733937 38 1 0 -1.187114 1.430107 -1.201653 39 1 0 -2.826926 0.228643 -2.503484 40 1 0 -5.949623 -1.729893 0.802029 41 1 0 -5.179891 -0.279669 -3.172809 42 1 0 -3.793337 2.101886 2.411777 43 1 0 3.058307 -1.114262 3.258710 44 1 0 -3.024294 4.579927 -0.849782 45 1 0 5.054298 -0.489508 2.415267 46 1 0 3.078654 0.343026 -1.310307 47 1 0 7.153804 0.399659 1.512896 48 1 0 5.198857 1.237801 -2.231937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439095 0.000000 3 F 8.755117 4.678916 0.000000 4 O 4.610414 4.273330 6.297522 0.000000 5 N 5.076659 3.631710 6.197542 2.932419 0.000000 6 N 2.562273 5.336632 8.720844 3.129019 4.813292 7 N 5.930659 4.755640 6.548138 2.773971 1.351490 8 N 7.158636 4.994030 6.384163 4.783394 2.189758 9 N 9.352238 12.859146 15.798898 9.556370 11.101368 10 C 3.861735 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089656 6.369626 2.393665 3.840773 12 C 3.673131 2.969667 6.385351 2.407405 1.449722 13 C 5.018737 2.372205 4.138974 2.420093 2.916996 14 C 3.916898 4.080599 6.379930 2.823721 5.028444 15 C 1.749970 4.146384 7.839986 3.023238 4.307642 16 C 5.231484 1.352149 3.591915 3.738331 3.481544 17 C 6.260149 3.616268 3.612973 2.746980 3.657879 18 C 2.537916 6.261442 9.979455 4.399052 5.662364 19 C 6.538942 2.333992 2.345268 4.868624 4.520573 20 C 7.406451 4.111189 2.355565 4.136316 4.658345 21 C 5.961484 3.835149 6.096339 4.202551 1.341980 22 C 1.712089 6.011048 10.155306 5.138946 5.874700 23 C 7.499631 3.590308 1.341039 4.994355 4.997637 24 C 3.978994 7.641544 11.139098 5.197337 6.619310 25 C 7.073791 5.392249 6.615660 4.016515 2.090194 26 C 4.702538 8.726205 12.441089 6.559878 7.734952 27 C 4.976474 8.076642 11.085722 4.927085 6.716297 28 C 6.077493 10.003444 13.546873 7.484955 8.757178 29 C 6.294000 9.440152 12.307838 6.097699 7.868204 30 C 6.766619 10.329677 13.491595 7.290772 8.821370 31 C 8.191202 11.720477 14.751659 8.516556 10.059430 32 H 2.768311 2.329922 6.077222 3.305788 4.106428 33 H 3.272528 3.896492 7.442483 2.595914 2.072904 34 H 3.416588 2.314487 6.347775 3.355846 2.059476 35 H 4.387112 4.941325 6.929468 2.535736 5.195848 36 H 4.784293 3.885959 5.443335 3.114818 5.176260 37 H 3.821671 4.587189 7.067389 3.851743 5.940212 38 H 5.206625 4.606650 6.390863 0.977350 2.436211 39 H 6.469799 4.494366 4.497763 2.325277 3.850434 40 H 6.940894 2.570400 2.609880 5.841365 5.225282 41 H 8.361931 5.195118 2.599136 4.755788 5.451323 42 H 5.869968 3.462490 6.119787 4.877831 2.131624 43 H 2.446470 6.821243 11.114608 6.183096 6.698326 44 H 8.006775 6.393882 7.112855 4.610726 3.131517 45 H 4.433281 8.694694 12.675482 7.050982 7.968148 46 H 4.908833 7.464041 10.167079 4.009284 6.076388 47 H 6.775794 10.857087 14.537801 8.520371 9.655038 48 H 7.117699 9.921673 12.430359 6.258153 8.184153 6 7 8 9 10 6 N 0.000000 7 N 5.090247 0.000000 8 N 6.964247 2.254399 0.000000 9 N 7.613545 10.703681 12.697002 0.000000 10 C 3.234841 2.975868 4.497717 10.392822 0.000000 11 C 2.496690 4.453586 5.941471 10.053293 1.562213 12 C 3.588756 2.428883 3.608840 10.445537 1.547208 13 C 4.674942 3.425750 4.407566 11.835119 1.535057 14 C 3.025081 5.385344 7.024935 10.102385 2.553700 15 C 1.298968 4.888088 6.496038 8.873384 2.558503 16 C 5.524589 4.317593 4.691583 12.934765 2.577534 17 C 5.502847 3.704991 4.720986 12.228992 2.548756 18 C 1.377523 5.990201 7.759638 6.865595 4.443918 19 C 6.854947 5.239803 5.241092 14.231331 3.867770 20 C 6.838025 4.733843 5.264712 13.582215 3.844791 21 C 6.060448 2.199029 1.324461 12.290321 3.602472 22 C 2.315154 6.471034 7.945838 7.773984 4.816199 23 C 7.398527 5.388160 5.486590 14.502759 4.332895 24 C 2.454674 6.708637 8.609487 5.395591 5.555438 25 C 6.400060 1.323738 1.353564 11.740768 4.126174 26 C 3.744738 7.874799 9.663796 4.833287 6.839275 27 C 2.832081 6.534084 8.614600 4.833661 5.624645 28 C 4.879701 8.737860 10.593543 3.511325 7.940685 29 C 4.217396 7.546363 9.641957 3.511309 6.917371 30 C 5.073884 8.595408 10.588119 2.592014 7.979797 31 C 6.468530 9.728648 11.726630 1.163399 9.297908 32 H 3.329166 4.967444 6.097717 10.940795 2.143591 33 H 2.971114 2.732560 4.162028 9.472666 2.161034 34 H 4.073272 3.303456 3.919511 11.130304 2.194551 35 H 2.800203 5.292554 7.171695 9.324186 2.831203 36 H 4.064196 5.514765 6.981148 11.070504 2.769908 37 H 3.253501 6.388647 7.984482 10.137248 3.502509 38 H 3.791056 1.918970 4.050321 9.732408 1.934193 39 H 5.277270 3.548282 4.951703 11.529038 2.710643 40 H 7.586067 6.077386 5.799661 15.069934 4.730403 41 H 7.579703 5.307376 5.847987 13.991600 4.714263 42 H 6.414339 3.228223 2.153102 12.899588 4.011334 43 H 3.359212 7.329311 8.687044 7.745224 5.835009 44 H 7.101394 2.103291 2.150387 11.898683 4.960479 45 H 4.108450 8.273185 9.903715 5.634088 7.126616 46 H 2.452409 5.808259 7.969780 5.652280 4.850174 47 H 5.845863 9.678869 11.457167 3.494545 8.916799 48 H 4.846288 7.696673 9.852701 3.494774 7.247805 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069807 0.000000 15 C 1.505840 2.911298 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814338 4.491183 17 C 3.574645 3.638081 1.397080 3.633982 4.922275 18 C 3.675874 4.458249 5.914250 4.279828 2.220949 19 C 4.438822 4.406864 2.451882 4.834026 5.829749 20 C 4.749062 4.804223 2.442711 4.686856 6.175454 21 C 4.906468 2.533748 3.624968 6.123706 5.439589 22 C 3.914446 4.586998 6.197628 4.757836 2.438891 23 C 5.074064 5.088468 2.797945 5.177819 6.532327 24 C 4.942239 5.582810 7.052458 5.333099 3.584987 25 C 5.643746 3.478775 4.235296 6.573624 6.148193 26 C 6.172395 6.711937 8.344795 6.612021 4.731269 27 C 5.224573 5.847284 7.072591 5.375630 4.124303 28 C 7.364728 7.843502 9.450375 7.687268 5.979221 29 C 6.587299 7.114835 8.343156 6.648622 5.509906 30 C 7.548362 8.024848 9.455173 7.708284 6.310055 31 C 8.922856 9.347745 10.754844 9.014303 7.720507 32 H 1.094245 2.814693 2.635138 2.150013 2.107542 33 H 2.797430 1.092979 3.466706 4.151377 2.579914 34 H 2.767853 1.089768 2.829549 4.236448 3.133512 35 H 2.167193 4.189391 3.538458 1.091014 2.749589 36 H 2.172195 4.240768 2.696816 1.092974 3.442986 37 H 2.164319 4.703356 4.012731 1.093103 2.717557 38 H 3.223275 2.409257 2.733544 3.788218 3.750409 39 H 3.766742 3.870755 2.131121 3.653091 4.950881 40 H 5.147799 5.092093 3.427726 5.607336 6.468999 41 H 5.633702 5.710887 3.427737 5.396271 7.033530 42 H 5.098081 2.873367 3.931646 6.400643 5.626447 43 H 4.948403 5.464092 7.199066 5.798122 3.498729 44 H 6.490805 4.461888 5.034049 7.289019 6.983629 45 H 6.359039 6.879034 8.609538 6.922045 4.861912 46 H 4.573175 5.258396 6.231669 4.612076 3.718023 47 H 8.303660 8.740465 10.432149 8.663693 6.875382 48 H 7.050522 7.552876 8.595008 6.975234 6.140497 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648126 6.824629 0.000000 19 C 1.385340 2.783735 8.007165 0.000000 20 C 2.759370 1.391798 8.159525 2.425654 0.000000 21 C 3.770298 4.299020 6.832951 4.530042 4.985255 22 C 6.664061 7.300772 1.373746 8.017096 8.567286 23 C 2.368727 2.386296 8.654795 1.387127 1.386289 24 C 7.924218 7.806557 1.470228 9.274907 9.174912 25 C 4.906909 4.337299 7.253854 5.578289 5.069975 26 C 9.134336 9.162809 2.510949 10.499929 10.528419 27 C 8.129794 7.592939 2.482733 9.429868 8.963026 28 C 10.331747 10.158930 3.780363 11.689534 11.537140 29 C 9.451438 8.762194 3.762700 10.734377 10.121743 30 C 10.479813 9.985238 4.273612 11.801963 11.358462 31 C 11.825701 11.203398 5.702207 13.133295 12.566732 32 H 2.738180 3.859483 4.307832 3.970264 4.827060 33 H 4.139901 4.491908 3.634736 5.471531 5.748345 34 H 2.893777 4.122796 4.799506 4.169898 5.117259 35 H 4.547214 3.840702 4.099327 5.565007 4.988866 36 H 3.346735 3.011414 5.347137 4.128560 3.849927 37 H 4.530109 4.637498 4.293211 5.492585 5.581309 38 H 4.023044 2.901094 4.936317 5.077997 4.221677 39 H 3.352811 1.084089 6.617862 3.867765 2.148219 40 H 2.152991 3.867117 8.657955 1.083438 3.411888 41 H 3.843448 2.165784 8.927987 3.401657 1.084156 42 H 3.699287 4.790509 7.109237 4.386683 5.355557 43 H 7.582531 8.339965 2.220426 8.924877 9.593250 44 H 5.794322 4.888788 7.956050 6.362381 5.528001 45 H 9.254825 9.552115 2.745107 10.623688 10.892619 46 H 7.371396 6.637313 2.671093 8.625698 7.994838 47 H 11.260841 11.187166 4.655543 12.627789 12.564458 48 H 9.793147 8.846782 4.630078 11.020860 10.172431 21 22 23 24 25 21 C 0.000000 22 C 6.881897 0.000000 23 C 5.063889 8.855661 0.000000 24 C 7.827635 2.538461 9.809946 0.000000 25 C 2.090980 7.665351 5.625301 7.948209 0.000000 26 C 8.869118 3.026383 11.110369 1.403718 9.062850 27 C 7.996402 3.776910 9.773108 1.403218 7.763419 28 C 9.908407 4.409871 12.216125 2.425840 9.888818 29 C 9.132486 4.958869 11.008134 2.426748 8.707975 30 C 10.032699 5.218559 12.175431 2.803578 9.731608 31 C 11.259302 6.623474 13.446250 4.232192 10.808449 32 H 4.945084 4.212171 4.845081 5.688501 6.036411 33 H 3.200936 3.826927 6.131358 4.664294 3.871316 34 H 2.646436 4.615837 5.108656 6.064894 4.137498 35 H 6.403974 4.873250 5.722718 4.902768 6.523934 36 H 6.147270 5.781244 4.315739 6.398489 6.582060 37 H 7.005556 4.632309 5.935093 5.352394 7.591967 38 H 3.674881 5.668570 5.125125 5.630434 3.138571 39 H 4.680245 7.284709 3.372950 7.430681 4.273570 40 H 5.044413 8.517364 2.162736 9.989487 6.329242 41 H 5.767364 9.439576 2.145524 9.846995 5.532921 42 H 1.081130 6.952294 5.157156 8.219147 3.150568 43 H 7.618038 1.080610 9.826928 2.948442 8.470720 44 H 3.136696 8.482488 6.216930 8.509227 1.081487 45 H 9.018210 2.729620 11.352675 2.165551 9.438662 46 H 7.395919 4.042904 8.870598 2.147512 7.057268 47 H 10.758803 5.069038 13.205095 3.408739 10.799432 48 H 9.461293 5.900691 11.162488 3.409931 8.811521 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718288 3.718386 2.452951 2.452757 1.428615 32 H 6.808406 6.143530 8.076901 7.522886 8.394712 33 H 5.737270 4.985768 6.842649 6.223876 7.057563 34 H 7.087440 6.532030 8.309361 7.839634 8.647195 35 H 6.243212 4.689227 7.183883 5.876870 7.031744 36 H 7.694178 6.366640 8.754327 7.608159 8.721861 37 H 6.515653 5.540818 7.612568 6.792986 7.738438 38 H 6.950296 5.295659 7.808282 6.372843 7.561293 39 H 8.816578 7.037919 9.704892 8.114786 9.397442 40 H 11.155677 10.252753 12.394145 11.584683 12.596354 41 H 11.226095 9.504226 12.161894 10.585110 11.875151 42 H 9.192547 8.548037 10.311994 9.739961 10.566417 43 H 2.918969 4.322940 4.254899 5.323130 5.299483 44 H 9.622527 8.174619 10.336503 8.997690 10.053771 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397701 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410811 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795049 0.000000 33 H 8.375668 3.252957 0.000000 34 H 10.009012 2.605512 1.778923 0.000000 35 H 8.273424 3.059628 4.266722 4.747887 0.000000 36 H 10.001502 2.495853 4.718874 4.526871 1.776025 37 H 9.047386 2.476031 4.855841 4.878031 1.774296 38 H 8.729658 4.034592 2.598109 3.460082 3.490690 39 H 10.546897 4.319931 4.529529 4.581901 3.540349 40 H 13.954421 4.494533 6.149402 4.651208 6.434434 41 H 13.020475 5.807074 6.601173 6.116755 5.550734 42 H 11.839138 4.907538 3.584441 2.546364 6.838156 43 H 6.633719 5.144527 4.666036 5.396514 5.930010 44 H 11.033648 6.968098 4.765888 5.189771 7.119258 45 H 4.581220 6.840295 5.920868 7.093347 6.713337 46 H 4.596591 5.578236 4.518576 6.038823 3.823250 47 H 2.676191 8.953785 7.720519 9.141064 8.206133 48 H 2.676153 8.052306 6.726736 8.371860 6.088233 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994814 4.822070 0.000000 39 H 3.174316 4.711906 2.413973 0.000000 40 H 4.929030 6.135522 6.056553 4.951112 0.000000 41 H 4.523034 6.289799 4.769807 2.498563 4.300578 42 H 6.410181 7.181040 4.505614 5.348157 4.682241 43 H 6.816215 5.593064 6.662751 8.345193 9.357194 44 H 7.267651 8.338409 3.663387 4.659115 7.148416 45 H 8.008005 6.736620 7.464735 9.317916 11.190503 46 H 5.532205 4.920495 4.403445 6.025997 9.500986 47 H 9.741802 8.530500 8.831847 10.759905 13.294364 48 H 7.851282 7.199898 6.471406 8.093537 11.928988 41 42 43 44 45 41 H 0.000000 42 H 6.227514 0.000000 43 H 10.484698 7.616163 0.000000 44 H 5.801613 4.167719 9.289862 0.000000 45 H 11.662301 9.219327 2.255148 10.080842 0.000000 46 H 8.488830 8.010728 4.795833 7.443748 4.298394 47 H 13.211259 11.115101 4.702437 11.253914 2.452105 48 H 10.531210 10.157277 6.345183 8.983338 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623743 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8705369972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 4.12D-15 for 3518 2981. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 578. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1485 494. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000026 -0.000001626 -0.000000885 2 9 -0.000000134 -0.000000401 -0.000000469 3 9 -0.000000473 0.000001968 -0.000000107 4 8 -0.000000054 0.000000871 0.000000368 5 7 -0.000000087 0.000000100 0.000001756 6 7 -0.000000246 -0.000000362 -0.000000652 7 7 0.000000657 0.000000377 0.000001520 8 7 0.000000540 -0.000000397 0.000002793 9 7 0.000000002 -0.000000566 0.000000111 10 6 -0.000000063 -0.000000077 -0.000000034 11 6 -0.000000389 0.000000071 -0.000000957 12 6 0.000000265 -0.000000324 0.000000680 13 6 -0.000000298 0.000000754 0.000000067 14 6 -0.000000556 0.000000698 -0.000001390 15 6 0.000000123 -0.000000473 -0.000000852 16 6 -0.000000087 0.000000441 -0.000000379 17 6 -0.000000073 0.000001588 0.000000359 18 6 -0.000000042 -0.000001067 -0.000000875 19 6 -0.000000103 0.000000801 -0.000000148 20 6 -0.000000345 0.000001999 0.000000131 21 6 0.000000619 -0.000000450 0.000001783 22 6 0.000000011 -0.000001849 -0.000000848 23 6 -0.000000309 0.000001514 0.000000104 24 6 0.000000197 -0.000000932 -0.000000462 25 6 0.000000693 0.000000758 0.000002175 26 6 0.000000157 -0.000001571 -0.000000649 27 6 -0.000000100 -0.000000230 -0.000000292 28 6 0.000000035 -0.000001606 -0.000000380 29 6 -0.000000064 -0.000000037 -0.000000195 30 6 -0.000000010 -0.000000763 -0.000000217 31 6 0.000000413 -0.000000521 -0.000000221 32 1 -0.000000195 -0.000000308 -0.000001078 33 1 0.000000285 -0.000000622 0.000000657 34 1 0.000000340 -0.000000788 0.000000302 35 1 -0.000000455 0.000000996 -0.000001109 36 1 -0.000000534 0.000001133 -0.000001233 37 1 -0.000000570 0.000000477 -0.000001857 38 1 0.000000127 0.000000846 0.000000885 39 1 -0.000000274 0.000001819 0.000000348 40 1 -0.000000222 0.000000476 -0.000000448 41 1 -0.000000439 0.000002616 0.000000276 42 1 0.000000689 -0.000000642 0.000001316 43 1 0.000000168 -0.000002311 -0.000001007 44 1 0.000000595 0.000001016 0.000002804 45 1 0.000000190 -0.000002190 -0.000000961 46 1 -0.000000143 0.000000294 -0.000000198 47 1 0.000000237 -0.000001997 -0.000000603 48 1 -0.000000052 0.000000501 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002804 RMS 0.000000905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000085 Search for a local minimum. Step number 101 out of a maximum of 288 All quantities 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= 6.64D-11 DEPred=-2.99D-11 R=-2.22D+00 Trust test=-2.22D+00 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 0 Eigenvalues --- 0.00106 0.00206 0.00294 0.00341 0.00506 Eigenvalues --- 0.00618 0.00937 0.01237 0.01498 0.01552 Eigenvalues --- 0.01770 0.01841 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02173 Eigenvalues --- 0.02185 0.02191 0.02201 0.02222 0.02232 Eigenvalues --- 0.02239 0.02263 0.02270 0.02285 0.02459 Eigenvalues --- 0.02500 0.02800 0.02925 0.04168 0.04611 Eigenvalues --- 0.04860 0.04940 0.05388 0.05476 0.05568 Eigenvalues --- 0.05621 0.05767 0.06374 0.06766 0.07251 Eigenvalues --- 0.07420 0.08522 0.08628 0.09586 0.12473 Eigenvalues --- 0.15234 0.15331 0.15785 0.15992 0.15998 Eigenvalues --- 0.16003 0.16003 0.16005 0.16005 0.16013 Eigenvalues --- 0.16017 0.16023 0.16054 0.16637 0.17727 Eigenvalues --- 0.18250 0.19922 0.20628 0.22041 0.22336 Eigenvalues --- 0.22958 0.23194 0.23416 0.23428 0.23522 Eigenvalues --- 0.23991 0.24271 0.24654 0.24829 0.24975 Eigenvalues --- 0.25048 0.25061 0.25271 0.25512 0.25801 Eigenvalues --- 0.26148 0.27462 0.28546 0.29686 0.30608 Eigenvalues --- 0.31742 0.32691 0.33746 0.34455 0.34479 Eigenvalues --- 0.34636 0.34731 0.34867 0.34999 0.35377 Eigenvalues --- 0.35418 0.35440 0.35463 0.35503 0.35557 Eigenvalues --- 0.35585 0.35722 0.35820 0.35876 0.35949 Eigenvalues --- 0.36094 0.41340 0.41797 0.42115 0.42249 Eigenvalues --- 0.43249 0.44160 0.45146 0.45211 0.46400 Eigenvalues --- 0.46553 0.47102 0.47223 0.47491 0.47755 Eigenvalues --- 0.47945 0.48138 0.48947 0.49569 0.51963 Eigenvalues --- 0.53504 0.54569 0.55180 0.56997 0.58431 Eigenvalues --- 0.61388 0.63577 1.25624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.02716942D-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: 0.40596 0.59404 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 -0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95216 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 0.00000 0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 0.00000 -0.00000 0.00000 -0.00000 2.59600 R33 2.77833 0.00000 -0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 -0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 -0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 -0.00000 0.00000 -0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 -0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 -0.00000 0.00000 2.69969 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09793 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 -0.00000 -0.00000 0.00000 -0.00000 1.95691 A7 1.79345 -0.00000 -0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 0.00000 1.87413 A10 1.90443 -0.00000 -0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 0.00000 -0.00000 0.00000 -0.00000 1.93151 A12 1.91931 0.00000 -0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 -0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 -0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 -0.00000 0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 -0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87689 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 -0.00000 0.00000 -0.00000 1.89632 A25 1.94563 0.00000 -0.00000 0.00000 0.00000 1.94563 A26 1.90543 -0.00000 -0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 -0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 -0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 -0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 -0.00000 0.00000 1.89639 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 -0.00000 -0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 -0.00000 -0.00000 0.00000 0.00000 2.09197 A45 2.00005 -0.00000 0.00000 -0.00000 0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 0.00000 2.07766 A47 2.20547 -0.00000 -0.00000 0.00000 -0.00000 2.20547 A48 2.04869 0.00000 -0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 -0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 -0.00000 -0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 -0.00000 0.00000 0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25450 -0.00000 -0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 -0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 -0.00000 -0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 -0.00000 0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 -0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 -0.00000 0.00000 2.07189 A66 2.00203 -0.00000 -0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 -0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 -0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 -0.00000 0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 -0.00000 0.00000 2.07155 A72 2.11072 -0.00000 -0.00000 0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 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D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 -0.00000 -0.00000 -0.00000 -0.00000 3.11056 D9 -0.00062 -0.00000 0.00000 0.00000 0.00000 -0.00062 D10 -0.98616 0.00000 -0.00000 -0.00000 -0.00001 -0.98617 D11 1.10084 0.00000 -0.00000 -0.00000 -0.00001 1.10083 D12 -3.12433 0.00000 -0.00000 -0.00000 -0.00001 -3.12433 D13 2.11782 -0.00000 -0.00000 -0.00001 -0.00001 2.11781 D14 -2.07836 -0.00000 -0.00000 -0.00001 -0.00001 -2.07838 D15 -0.02034 -0.00000 -0.00000 -0.00001 -0.00001 -0.02035 D16 -0.00451 0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D17 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D18 -3.11163 0.00000 0.00000 0.00000 0.00001 -3.11162 D19 0.03713 0.00000 0.00000 0.00000 0.00001 0.03714 D20 -0.00776 0.00000 0.00000 0.00000 0.00000 -0.00776 D21 -3.11987 0.00000 0.00000 0.00000 0.00000 -3.11987 D22 0.00455 -0.00000 -0.00000 -0.00000 -0.00000 0.00455 D23 -3.13389 -0.00000 0.00000 -0.00000 0.00000 -3.13389 D24 0.00561 -0.00000 -0.00000 -0.00000 -0.00000 0.00561 D25 -3.14078 0.00000 -0.00000 -0.00000 -0.00000 -3.14078 D26 0.00736 -0.00000 -0.00000 -0.00000 -0.00000 0.00736 D27 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D28 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D29 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D30 -0.92512 0.00000 0.00000 -0.00000 0.00000 -0.92512 D31 1.24542 -0.00000 0.00000 -0.00000 0.00000 1.24543 D32 -2.98994 0.00000 0.00000 0.00000 0.00000 -2.98994 D33 -2.99523 0.00000 0.00000 0.00000 0.00000 -2.99522 D34 -0.82468 0.00000 0.00001 0.00000 0.00001 -0.82468 D35 1.22314 0.00000 0.00000 0.00000 0.00001 1.22314 D36 1.17134 0.00000 0.00000 0.00000 0.00000 1.17134 D37 -2.94130 0.00000 0.00000 0.00000 0.00000 -2.94130 D38 -0.89348 0.00000 0.00000 0.00000 0.00000 -0.89348 D39 1.15900 0.00000 -0.00000 -0.00000 -0.00000 1.15900 D40 -0.92547 0.00000 0.00000 0.00000 0.00000 -0.92547 D41 -3.02598 0.00000 0.00000 0.00000 0.00000 -3.02598 D42 -3.07281 -0.00000 -0.00000 -0.00000 -0.00000 -3.07281 D43 1.12590 -0.00000 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-0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 -0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00087 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 0.000043 0.000004 NO Predicted change in Energy=-4.619976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595299 2.560099 2 9 0 -3.572669 -1.272263 1.666711 3 9 0 -6.950204 -1.307320 -1.571079 4 8 0 -0.926174 0.488294 -1.189486 5 7 0 -2.337248 2.045231 0.855971 6 7 0 1.552298 -0.731093 0.280555 7 7 0 -2.056186 2.825218 -0.211339 8 7 0 -3.813793 3.660735 0.926661 9 7 0 8.536338 1.812201 -1.368965 10 6 0 -1.598768 -0.113588 -0.111398 11 6 0 -0.842049 -1.436830 0.230532 12 6 0 -1.565815 0.843142 1.104100 13 6 0 -3.049142 -0.441383 -0.492667 14 6 0 -0.675951 -2.318593 -1.010143 15 6 0 0.497082 -1.198519 0.876668 16 6 0 -3.964459 -0.998948 0.401758 17 6 0 -3.519975 -0.193045 -1.784363 18 6 0 2.634598 -0.650793 1.128935 19 6 0 -5.275868 -1.299034 0.071119 20 6 0 -4.827795 -0.476986 -2.166573 21 6 0 -3.386781 2.555507 1.518546 22 6 0 2.388949 -1.078346 2.411134 23 6 0 -5.685238 -1.026160 -1.225830 24 6 0 3.909277 -0.131163 0.612459 25 6 0 -2.971905 3.777371 -0.126788 26 6 0 5.071606 -0.109669 1.399195 27 6 0 3.974878 0.359407 -0.700575 28 6 0 6.261747 0.388725 0.895841 29 6 0 5.160116 0.859869 -1.215754 30 6 0 6.313201 0.878170 -0.418292 31 6 0 7.538596 1.392808 -0.942213 32 1 0 -1.464040 -1.965963 0.958898 33 1 0 -0.528807 1.131599 1.293864 34 1 0 -1.974409 0.369033 1.996213 35 1 0 -0.042106 -1.822159 -1.746420 36 1 0 -1.646866 -2.529389 -1.465643 37 1 0 -0.212385 -3.269215 -0.733918 38 1 0 -1.187106 1.430090 -1.201672 39 1 0 -2.826932 0.228617 -2.503488 40 1 0 -5.949625 -1.729872 0.802055 41 1 0 -5.179901 -0.279690 -3.172799 42 1 0 -3.793329 2.101904 2.411746 43 1 0 3.058311 -1.114281 3.258708 44 1 0 -3.024273 4.579917 -0.849831 45 1 0 5.054329 -0.489640 2.415224 46 1 0 3.078618 0.343150 -1.310258 47 1 0 7.153829 0.399551 1.512862 48 1 0 5.198816 1.237946 -2.231879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439095 0.000000 3 F 8.755116 4.678916 0.000000 4 O 4.610425 4.273331 6.297522 0.000000 5 N 5.076677 3.631711 6.197542 2.932418 0.000000 6 N 2.562273 5.336626 8.720845 3.129017 4.813278 7 N 5.930677 4.755643 6.548143 2.773971 1.351490 8 N 7.158657 4.994025 6.384149 4.783389 2.189757 9 N 9.352237 12.859133 15.798901 9.556363 11.101330 10 C 3.861743 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673148 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916995 14 C 3.916891 4.080604 6.379935 2.823719 5.028443 15 C 1.749970 4.146382 7.839986 3.023241 4.307640 16 C 5.231485 1.352148 3.591915 3.738332 3.481544 17 C 6.260153 3.616268 3.612973 2.746981 3.657879 18 C 2.537916 6.261437 9.979455 4.399056 5.662358 19 C 6.538941 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658345 21 C 5.961505 3.835144 6.096327 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138956 5.874709 23 C 7.499630 3.590308 1.341039 4.994355 4.997637 24 C 3.978994 7.641536 11.139099 5.197338 6.619295 25 C 7.073811 5.392249 6.615658 4.016512 2.090194 26 C 4.702538 8.726206 12.441094 6.559893 7.734972 27 C 4.976473 8.076624 11.085719 4.927063 6.716231 28 C 6.077493 10.003442 13.546878 7.484965 8.757186 29 C 6.293999 9.440134 12.307835 6.097678 7.868138 30 C 6.766618 10.329667 13.491597 7.290767 8.821340 31 C 8.191202 11.720465 14.751661 8.516550 10.059394 32 H 2.768309 2.329922 6.077219 3.305788 4.106430 33 H 3.272551 3.896493 7.442484 2.595914 2.072904 34 H 3.416601 2.314489 6.347777 3.355846 2.059476 35 H 4.387106 4.941329 6.929475 2.535733 5.195846 36 H 4.784285 3.885966 5.443341 3.114815 5.176260 37 H 3.821655 4.587193 7.067395 3.851741 5.940211 38 H 5.206638 4.606651 6.390866 0.977350 2.436210 39 H 6.469804 4.494366 4.497763 2.325277 3.850433 40 H 6.940891 2.570399 2.609880 5.841366 5.225282 41 H 8.361934 5.195118 2.599135 4.755789 5.451323 42 H 5.869988 3.462481 6.119769 4.877827 2.131624 43 H 2.446470 6.821240 11.114607 6.183106 6.698337 44 H 8.006795 6.393882 7.112854 4.610723 3.131517 45 H 4.433281 8.694703 12.675489 7.051007 7.968202 46 H 4.908832 7.464015 10.167072 4.009240 6.076284 47 H 6.775795 10.857090 14.537808 8.520388 9.655067 48 H 7.117699 9.921648 12.430355 6.258120 8.184057 6 7 8 9 10 6 N 0.000000 7 N 5.090233 0.000000 8 N 6.964233 2.254399 0.000000 9 N 7.613546 10.703638 12.696957 0.000000 10 C 3.234835 2.975870 4.497712 10.392811 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588742 2.428883 3.608840 10.445508 1.547208 13 C 4.674939 3.425754 4.407557 11.835113 1.535057 14 C 3.025087 5.385344 7.024929 10.102400 2.553699 15 C 1.298968 4.888087 6.496037 8.873384 2.558503 16 C 5.524586 4.317597 4.691575 12.934758 2.577534 17 C 5.502848 3.704996 4.720974 12.228992 2.548756 18 C 1.377523 5.990195 7.759635 6.865595 4.443918 19 C 6.854945 5.239808 5.241080 14.231327 3.867771 20 C 6.838026 4.733848 5.264698 13.582217 3.844791 21 C 6.060435 2.199029 1.324461 12.290281 3.602468 22 C 2.315154 6.471044 7.945852 7.773983 4.816204 23 C 7.398527 5.388166 5.486576 14.502759 4.332896 24 C 2.454674 6.708620 8.609473 5.395591 5.555434 25 C 6.400046 1.323738 1.353564 11.740722 4.126172 26 C 3.744736 7.874820 9.663827 4.833287 6.839284 27 C 2.832084 6.534012 8.614526 4.833661 5.624623 28 C 4.879700 8.737869 10.593559 3.511325 7.940689 29 C 4.217399 7.546288 9.641879 3.511309 6.917351 30 C 5.073885 8.595374 10.588086 2.592014 7.979788 31 C 6.468530 9.728609 11.726591 1.163399 9.297899 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971097 2.732557 4.162031 9.472631 2.161034 34 H 4.073257 3.303456 3.919512 11.130273 2.194551 35 H 2.800210 5.292552 7.171689 9.324202 2.831203 36 H 4.064201 5.514766 6.981142 11.070520 2.769908 37 H 3.253510 6.388646 7.984476 10.137270 3.502509 38 H 3.791048 1.918969 4.050317 9.732388 1.934193 39 H 5.277271 3.548286 4.951692 11.529041 2.710643 40 H 7.586064 6.077391 5.799651 15.069928 4.730404 41 H 7.579705 5.307382 5.847972 13.991607 4.714263 42 H 6.414326 3.228223 2.153102 12.899551 4.011329 43 H 3.359212 7.329322 8.687061 7.745221 5.835014 44 H 7.101381 2.103291 2.150387 11.898634 4.960478 45 H 4.108446 8.273242 9.903788 5.634089 7.126636 46 H 2.452414 5.808140 7.969661 5.652280 4.850136 47 H 5.845861 9.678901 11.457211 3.494545 8.916810 48 H 4.846291 7.696562 9.852584 3.494774 7.247775 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834031 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624959 6.123701 5.439587 22 C 3.914446 4.587005 6.197631 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177824 6.532327 24 C 4.942240 5.582796 7.052456 5.333105 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711951 8.344802 6.612009 4.731268 27 C 5.224577 5.847232 7.072577 5.375660 4.124305 28 C 7.364727 7.843506 9.450380 7.687262 5.979220 29 C 6.587302 7.114784 8.343143 6.648652 5.509907 30 C 7.548363 8.024823 9.455169 7.708296 6.310055 31 C 8.922858 9.347718 10.754839 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107542 33 H 2.797431 1.092979 3.466706 4.151376 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133507 35 H 2.167194 4.189390 3.538461 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788216 3.750409 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607342 6.468998 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931633 6.400638 5.626445 43 H 4.948404 5.464099 7.199069 5.798118 3.498729 44 H 6.490803 4.461887 5.034048 7.289016 6.983628 45 H 6.359034 6.879074 8.609553 6.922017 4.861909 46 H 4.573181 5.258315 6.231644 4.612129 3.718026 47 H 8.303658 8.740484 10.432159 8.663678 6.875380 48 H 7.050528 7.552805 8.594988 6.975278 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007163 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770289 4.299009 6.832947 4.530031 4.985243 22 C 6.664060 7.300776 1.373746 8.017094 8.567289 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806559 1.470228 9.274905 9.174914 25 C 4.906908 4.337295 7.253850 5.578288 5.069971 26 C 9.134340 9.162819 2.510949 10.499933 10.528427 27 C 8.129781 7.592931 2.482733 9.429858 8.963022 28 C 10.331749 10.158938 3.780363 11.689536 11.537148 29 C 9.451424 8.762187 3.762700 10.734368 10.121739 30 C 10.479806 9.985238 4.273612 11.801959 11.358465 31 C 11.825694 11.203399 5.702207 13.133291 12.566735 32 H 2.738178 3.859480 4.307832 3.970262 4.827057 33 H 4.139902 4.491908 3.634729 5.471532 5.748345 34 H 2.893779 4.122797 4.799496 4.169900 5.117261 35 H 4.547219 3.840706 4.099330 5.565013 4.988872 36 H 3.346741 3.011416 5.347139 4.128567 3.849931 37 H 4.530113 4.637500 4.293211 5.492590 5.581312 38 H 4.023046 2.901098 4.936317 5.077999 4.221681 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699273 4.790495 7.109233 4.386666 5.355540 43 H 7.582530 8.339969 2.220425 8.924875 9.593253 44 H 5.794322 4.888786 7.956046 6.362381 5.527999 45 H 9.254835 9.552130 2.745106 10.623696 10.892631 46 H 7.371374 6.637296 2.671093 8.625682 7.994828 47 H 11.260848 11.187178 4.655543 12.627794 12.564470 48 H 9.793128 8.846769 4.630078 11.020847 10.172423 21 22 23 24 25 21 C 0.000000 22 C 6.881909 0.000000 23 C 5.063876 8.855661 0.000000 24 C 7.827621 2.538461 9.809947 0.000000 25 C 2.090980 7.665363 5.625298 7.948193 0.000000 26 C 8.869144 3.026384 11.110374 1.403718 9.062878 27 C 7.996335 3.776908 9.773102 1.403218 7.763343 28 C 9.908421 4.409872 12.216130 2.425840 9.888832 29 C 9.132417 4.958867 11.008130 2.426748 8.707894 30 C 10.032669 5.218558 12.175431 2.803578 9.731573 31 C 11.259266 6.623473 13.446250 4.232192 10.808408 32 H 4.945082 4.212170 4.845079 5.688501 6.036411 33 H 3.200939 3.826938 6.131359 4.664276 3.871316 34 H 2.646437 4.615838 5.108658 6.064877 4.137499 35 H 6.403969 4.873248 5.722724 4.902775 6.523930 36 H 6.147265 5.781240 4.315746 6.398494 6.582058 37 H 7.005552 4.632300 5.935098 5.352402 7.591964 38 H 3.674877 5.668579 5.125128 5.630427 3.138568 39 H 4.680236 7.284715 3.372950 7.430685 4.273566 40 H 5.044403 8.517361 2.162736 9.989483 6.329241 41 H 5.767351 9.439579 2.145524 9.847000 5.532917 42 H 1.081130 6.952306 5.157138 8.219134 3.150568 43 H 7.618052 1.080610 9.826928 2.948440 8.470734 44 H 3.136696 8.482501 6.216930 8.509212 1.081487 45 H 9.018275 2.729622 11.352684 2.165551 9.438730 46 H 7.395812 4.042901 8.870587 2.147512 7.057145 47 H 10.758841 5.069039 13.205103 3.408739 10.799472 48 H 9.461191 5.900689 11.162480 3.409931 8.811399 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452757 1.428615 32 H 6.808403 6.143535 8.076900 7.522890 8.394713 33 H 5.737287 4.985704 6.842653 6.223814 7.057533 34 H 7.087447 6.531981 8.309360 7.839586 8.647169 35 H 6.243201 4.689262 7.183878 5.876903 7.031758 36 H 7.694167 6.366669 8.754322 7.608188 8.721873 37 H 6.515632 5.540864 7.612557 6.793031 7.738455 38 H 6.950312 5.295615 7.808291 6.372800 7.561277 39 H 8.816590 7.037912 9.704903 8.114781 9.397445 40 H 11.155678 10.252742 12.394145 11.584673 12.596349 41 H 11.226105 9.504226 12.161904 10.585111 11.875156 42 H 9.192572 8.547975 10.312008 9.739897 10.566389 43 H 2.918971 4.322936 4.254899 5.323126 5.299480 44 H 9.622556 8.174540 10.336519 8.997604 10.053734 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410811 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375635 3.252961 0.000000 34 H 10.008983 2.605515 1.778923 0.000000 35 H 8.273440 3.059628 4.266719 4.747886 0.000000 36 H 10.001517 2.495852 4.718874 4.526874 1.776025 37 H 9.047406 2.476030 4.855840 4.878031 1.774296 38 H 8.729639 4.034592 2.598106 3.460080 3.490687 39 H 10.546900 4.319928 4.529529 4.581902 3.540351 40 H 13.954415 4.494531 6.149403 4.651210 6.434440 41 H 13.020482 5.807070 6.601174 6.116757 5.550739 42 H 11.839104 4.907536 3.584447 2.546366 6.838150 43 H 6.633716 5.144526 4.666048 5.396516 5.930008 44 H 11.033604 6.968098 4.765887 5.189772 7.119253 45 H 4.581220 6.840288 5.920918 7.093380 6.713310 46 H 4.596591 5.578244 4.518475 6.038750 3.823312 47 H 2.676191 8.953781 7.720541 9.141077 8.206120 48 H 2.676153 8.052313 6.726652 8.371794 6.088282 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822067 0.000000 39 H 3.174315 4.711906 2.413978 0.000000 40 H 4.929038 6.135528 6.056555 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410174 7.181036 4.505610 5.348145 4.682225 43 H 6.816210 5.593055 6.662761 8.345200 9.357190 44 H 7.267649 8.338406 3.663385 4.659113 7.148416 45 H 8.007979 6.736573 7.464771 9.317934 11.190509 46 H 5.532253 4.920574 4.403366 6.025980 9.500971 47 H 9.741788 8.530474 8.831869 10.759920 13.294367 48 H 7.851325 7.199965 6.471341 8.093525 11.928974 41 42 43 44 45 41 H 0.000000 42 H 6.227497 0.000000 43 H 10.484702 7.616178 0.000000 44 H 5.801611 4.167719 9.289877 0.000000 45 H 11.662313 9.219391 2.255156 10.080913 0.000000 46 H 8.488824 8.010629 4.795828 7.443619 4.298394 47 H 13.211272 11.115137 4.702439 11.253957 2.452105 48 H 10.531207 10.157182 6.345178 8.983208 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710225589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1150. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 350 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2633. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000005 -0.000001581 -0.000001056 2 9 -0.000000022 -0.000000403 -0.000000367 3 9 -0.000000387 0.000001976 -0.000000065 4 8 -0.000000079 0.000000818 0.000000321 5 7 0.000000353 -0.000000100 0.000001384 6 7 -0.000000130 -0.000000425 -0.000000643 7 7 0.000000414 0.000000428 0.000001742 8 7 0.000000632 0.000000042 0.000002504 9 7 0.000000075 -0.000000570 0.000000073 10 6 -0.000000058 0.000000322 0.000000059 11 6 -0.000000215 0.000000006 -0.000000813 12 6 0.000000255 -0.000000440 0.000000593 13 6 -0.000000123 0.000000760 -0.000000019 14 6 -0.000000483 0.000000692 -0.000001328 15 6 -0.000000084 -0.000000561 -0.000000803 16 6 -0.000000114 0.000000405 -0.000000265 17 6 -0.000000222 0.000001560 0.000000233 18 6 -0.000000007 -0.000001038 -0.000000743 19 6 -0.000000239 0.000000769 -0.000000240 20 6 -0.000000308 0.000001989 0.000000182 21 6 0.000000537 -0.000000317 0.000001728 22 6 0.000000080 -0.000001753 -0.000000917 23 6 -0.000000321 0.000001577 -0.000000040 24 6 0.000000034 -0.000000955 -0.000000560 25 6 0.000000575 0.000000529 0.000002390 26 6 0.000000082 -0.000001585 -0.000000655 27 6 -0.000000057 -0.000000240 -0.000000270 28 6 0.000000134 -0.000001493 -0.000000452 29 6 -0.000000057 -0.000000120 -0.000000156 30 6 0.000000038 -0.000000752 -0.000000234 31 6 0.000000245 -0.000000565 -0.000000136 32 1 -0.000000220 -0.000000323 -0.000001022 33 1 0.000000284 -0.000000652 0.000000641 34 1 0.000000260 -0.000000819 0.000000348 35 1 -0.000000497 0.000000993 -0.000001086 36 1 -0.000000564 0.000001092 -0.000001326 37 1 -0.000000601 0.000000448 -0.000001904 38 1 0.000000085 0.000000875 0.000000862 39 1 -0.000000259 0.000001862 0.000000372 40 1 -0.000000199 0.000000465 -0.000000414 41 1 -0.000000404 0.000002615 0.000000326 42 1 0.000000575 -0.000000777 0.000001521 43 1 0.000000156 -0.000002331 -0.000001023 44 1 0.000000600 0.000000967 0.000002862 45 1 0.000000166 -0.000002155 -0.000000884 46 1 -0.000000100 0.000000266 -0.000000198 47 1 0.000000222 -0.000001966 -0.000000593 48 1 -0.000000055 0.000000466 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002862 RMS 0.000000895 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 0.000000018 Search for a local minimum. Step number 102 out of a maximum of 288 All quantities 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= -4.87D-11 DEPred=-4.62D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 1 Eigenvalues --- 0.00110 0.00215 0.00283 0.00336 0.00496 Eigenvalues --- 0.00624 0.00944 0.01251 0.01500 0.01545 Eigenvalues --- 0.01771 0.01844 0.01959 0.02035 0.02052 Eigenvalues --- 0.02118 0.02125 0.02157 0.02168 0.02174 Eigenvalues --- 0.02185 0.02190 0.02201 0.02222 0.02232 Eigenvalues --- 0.02239 0.02263 0.02270 0.02284 0.02460 Eigenvalues --- 0.02499 0.02805 0.02942 0.04177 0.04597 Eigenvalues --- 0.04847 0.04940 0.05387 0.05460 0.05562 Eigenvalues --- 0.05623 0.05770 0.06368 0.06786 0.07254 Eigenvalues --- 0.07437 0.08534 0.08632 0.09580 0.12404 Eigenvalues --- 0.15106 0.15311 0.15787 0.15993 0.15997 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16014 Eigenvalues --- 0.16017 0.16022 0.16039 0.16579 0.17737 Eigenvalues --- 0.18171 0.19921 0.20731 0.22039 0.22327 Eigenvalues --- 0.22957 0.23152 0.23414 0.23431 0.23521 Eigenvalues --- 0.23992 0.24226 0.24645 0.24815 0.24977 Eigenvalues --- 0.25044 0.25067 0.25261 0.25495 0.25802 Eigenvalues --- 0.26099 0.27450 0.28520 0.29671 0.30617 Eigenvalues --- 0.31729 0.32709 0.33749 0.34453 0.34479 Eigenvalues --- 0.34647 0.34751 0.34853 0.34993 0.35380 Eigenvalues --- 0.35418 0.35440 0.35461 0.35503 0.35555 Eigenvalues --- 0.35585 0.35742 0.35820 0.35876 0.35938 Eigenvalues --- 0.36069 0.41338 0.41794 0.42137 0.42253 Eigenvalues --- 0.43250 0.44184 0.45147 0.45207 0.46466 Eigenvalues --- 0.46554 0.47107 0.47219 0.47494 0.47757 Eigenvalues --- 0.47953 0.48138 0.48948 0.49544 0.51929 Eigenvalues --- 0.53522 0.54565 0.55177 0.56997 0.58440 Eigenvalues --- 0.61391 0.63641 1.25624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-5.02009730D-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: 0.81223 0.18777 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 -0.00000 0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 0.00000 1.84692 R7 2.55395 0.00000 -0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 0.00000 2.95215 R17 2.92380 0.00000 -0.00000 0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 -0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 -0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 -0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 0.00000 2.65264 R41 2.65170 -0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 -0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 -0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R47 2.65178 0.00000 -0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 -0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 -0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A4 1.91039 0.00000 -0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 -0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 -0.00000 -0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 -0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 -0.00000 -0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 -0.00000 0.00000 -0.00000 1.90833 A14 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 0.00000 -0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 -0.00000 0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 -0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 -0.00000 0.00000 1.89921 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 -0.00000 0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 -0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 -0.00000 0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 -0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 -0.00000 0.00000 0.00000 1.89927 A34 1.89639 -0.00000 -0.00000 0.00000 -0.00000 1.89639 A35 1.89053 0.00000 -0.00000 0.00000 0.00000 1.89053 A36 1.98159 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0.00000 1.92709 A55 2.14416 -0.00000 -0.00000 0.00000 -0.00000 2.14416 A56 2.21190 -0.00000 0.00000 -0.00000 0.00000 2.21190 A57 1.92297 -0.00000 -0.00000 0.00000 0.00000 1.92297 A58 2.10571 0.00000 -0.00000 -0.00000 -0.00000 2.10571 A59 2.25449 0.00000 0.00000 0.00000 0.00000 2.25449 A60 2.06900 0.00000 -0.00000 0.00000 0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 -0.00000 0.00000 0.00000 0.00000 2.12519 A64 2.08611 -0.00000 -0.00000 -0.00000 -0.00000 2.08611 A65 2.07189 0.00000 -0.00000 0.00000 -0.00000 2.07189 A66 2.00203 0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 -0.00000 0.00000 0.00000 2.12300 A68 2.15814 -0.00000 -0.00000 0.00000 -0.00000 2.15814 A69 2.10989 0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10173 -0.00000 0.00000 0.00000 0.00000 2.10173 A71 2.07155 -0.00000 -0.00000 -0.00000 -0.00000 2.07155 A72 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A73 2.07413 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.088004D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595300 2.560097 2 9 0 -3.572669 -1.272264 1.666710 3 9 0 -6.950204 -1.307319 -1.571080 4 8 0 -0.926174 0.488296 -1.189486 5 7 0 -2.337248 2.045230 0.855973 6 7 0 1.552298 -0.731094 0.280554 7 7 0 -2.056188 2.825218 -0.211336 8 7 0 -3.813792 3.660735 0.926669 9 7 0 8.536340 1.812198 -1.368966 10 6 0 -1.598769 -0.113588 -0.111398 11 6 0 -0.842049 -1.436829 0.230530 12 6 0 -1.565815 0.843141 1.104101 13 6 0 -3.049142 -0.441382 -0.492668 14 6 0 -0.675951 -2.318591 -1.010146 15 6 0 0.497082 -1.198519 0.876666 16 6 0 -3.964459 -0.998948 0.401757 17 6 0 -3.519975 -0.193043 -1.784363 18 6 0 2.634597 -0.650793 1.128934 19 6 0 -5.275868 -1.299034 0.071117 20 6 0 -4.827796 -0.476985 -2.166574 21 6 0 -3.386780 2.555506 1.518552 22 6 0 2.388949 -1.078346 2.411133 23 6 0 -5.685239 -1.026159 -1.225831 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971906 3.777371 -0.126782 26 6 0 5.071602 -0.109656 1.399199 27 6 0 3.974881 0.359394 -0.700580 28 6 0 6.261743 0.388737 0.895846 29 6 0 5.160120 0.859855 -1.215760 30 6 0 6.313201 0.878169 -0.418292 31 6 0 7.538598 1.392806 -0.942213 32 1 0 -1.464039 -1.965964 0.958895 33 1 0 -0.528807 1.131598 1.293865 34 1 0 -1.974408 0.369031 1.996214 35 1 0 -0.042106 -1.822156 -1.746423 36 1 0 -1.646866 -2.529387 -1.465647 37 1 0 -0.212385 -3.269213 -0.733922 38 1 0 -1.187107 1.430091 -1.201671 39 1 0 -2.826932 0.228619 -2.503488 40 1 0 -5.949625 -1.729873 0.802054 41 1 0 -5.179901 -0.279688 -3.172800 42 1 0 -3.793326 2.101903 2.411752 43 1 0 3.058310 -1.114282 3.258707 44 1 0 -3.024276 4.579918 -0.849824 45 1 0 5.054322 -0.489616 2.415233 46 1 0 3.078624 0.343128 -1.310266 47 1 0 7.153823 0.399573 1.512871 48 1 0 5.198823 1.237922 -2.231888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610425 4.273331 6.297522 0.000000 5 N 5.076675 3.631710 6.197543 2.932418 0.000000 6 N 2.562273 5.336627 8.720845 3.129018 4.813279 7 N 5.930676 4.755642 6.548142 2.773971 1.351490 8 N 7.158654 4.994024 6.384152 4.783390 2.189757 9 N 9.352238 12.859134 15.798902 9.556365 11.101332 10 C 3.861742 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673146 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916996 14 C 3.916891 4.080605 6.379935 2.823719 5.028443 15 C 1.749970 4.146382 7.839985 3.023241 4.307640 16 C 5.231484 1.352149 3.591915 3.738332 3.481544 17 C 6.260152 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261436 9.979455 4.399056 5.662358 19 C 6.538940 2.333992 2.345268 4.868624 4.520573 20 C 7.406452 4.111189 2.355565 4.136317 4.658346 21 C 5.961501 3.835144 6.096330 4.202548 1.341979 22 C 1.712090 6.011045 10.155305 5.138956 5.874707 23 C 7.499630 3.590308 1.341039 4.994355 4.997637 24 C 3.978994 7.641536 11.139099 5.197338 6.619295 25 C 7.073809 5.392248 6.615658 4.016513 2.090194 26 C 4.702538 8.726204 12.441093 6.559890 7.734966 27 C 4.976474 8.076626 11.085720 4.927067 6.716240 28 C 6.077493 10.003441 13.546878 7.484964 8.757181 29 C 6.293999 9.440136 12.307837 6.097682 7.868146 30 C 6.766619 10.329667 13.491598 7.290768 8.821341 31 C 8.191202 11.720466 14.751662 8.516551 10.059397 32 H 2.768309 2.329923 6.077219 3.305788 4.106430 33 H 3.272549 3.896493 7.442484 2.595914 2.072904 34 H 3.416598 2.314489 6.347777 3.355846 2.059476 35 H 4.387107 4.941329 6.929475 2.535733 5.195846 36 H 4.784286 3.885967 5.443341 3.114815 5.176260 37 H 3.821657 4.587194 7.067395 3.851741 5.940212 38 H 5.206637 4.606651 6.390866 0.977350 2.436210 39 H 6.469804 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869984 3.462482 6.119774 4.877828 2.131624 43 H 2.446470 6.821239 11.114606 6.183106 6.698335 44 H 8.006793 6.393881 7.112854 4.610724 3.131517 45 H 4.433281 8.694700 12.675487 7.051003 7.968190 46 H 4.908832 7.464019 10.167074 4.009248 6.076300 47 H 6.775795 10.857087 14.537807 8.520385 9.655058 48 H 7.117699 9.921652 12.430357 6.258126 8.184070 6 7 8 9 10 6 N 0.000000 7 N 5.090234 0.000000 8 N 6.964234 2.254399 0.000000 9 N 7.613546 10.703643 12.696960 0.000000 10 C 3.234836 2.975870 4.497713 10.392813 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588743 2.428883 3.608839 10.445509 1.547208 13 C 4.674940 3.425753 4.407558 11.835114 1.535057 14 C 3.025087 5.385344 7.024930 10.102399 2.553699 15 C 1.298968 4.888088 6.496036 8.873384 2.558503 16 C 5.524586 4.317595 4.691576 12.934758 2.577534 17 C 5.502848 3.704995 4.720978 12.228993 2.548756 18 C 1.377523 5.990196 7.759634 6.865595 4.443917 19 C 6.854945 5.239806 5.241082 14.231327 3.867771 20 C 6.838026 4.733847 5.264702 13.582218 3.844791 21 C 6.060435 2.199029 1.324460 12.290283 3.602469 22 C 2.315154 6.471043 7.945849 7.773983 4.816203 23 C 7.398527 5.388164 5.486579 14.502760 4.332895 24 C 2.454675 6.708622 8.609473 5.395591 5.555434 25 C 6.400047 1.323738 1.353564 11.740726 4.126173 26 C 3.744737 7.874815 9.663817 4.833288 6.839281 27 C 2.832083 6.534023 8.614536 4.833662 5.624626 28 C 4.879701 8.737865 10.593552 3.511325 7.940688 29 C 4.217398 7.546299 9.641889 3.511309 6.917353 30 C 5.073885 8.595378 10.588087 2.592014 7.979789 31 C 6.468530 9.728613 11.726593 1.163399 9.297900 32 H 3.329166 4.967445 6.097715 10.940797 2.143590 33 H 2.971097 2.732558 4.162030 9.472633 2.161034 34 H 4.073257 3.303456 3.919512 11.130274 2.194551 35 H 2.800210 5.292552 7.171690 9.324201 2.831203 36 H 4.064201 5.514766 6.981143 11.070519 2.769908 37 H 3.253509 6.388646 7.984477 10.137268 3.502509 38 H 3.791049 1.918970 4.050318 9.732390 1.934193 39 H 5.277272 3.548286 4.951696 11.529042 2.710643 40 H 7.586064 6.077389 5.799652 15.069929 4.730404 41 H 7.579705 5.307381 5.847977 13.991607 4.714263 42 H 6.414326 3.228223 2.153102 12.899551 4.011330 43 H 3.359212 7.329322 8.687058 7.745221 5.835014 44 H 7.101383 2.103291 2.150387 11.898640 4.960478 45 H 4.108447 8.273231 9.903771 5.634089 7.126632 46 H 2.452413 5.808160 7.969680 5.652280 4.850142 47 H 5.845861 9.678893 11.457199 3.494545 8.916807 48 H 4.846290 7.696579 9.852601 3.494774 7.247780 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829748 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439587 22 C 3.914446 4.587003 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177824 6.532327 24 C 4.942240 5.582796 7.052456 5.333105 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172394 6.711945 8.344801 6.612012 4.731268 27 C 5.224576 5.847239 7.072579 5.375656 4.124305 28 C 7.364727 7.843502 9.450379 7.687264 5.979220 29 C 6.587302 7.114790 8.343145 6.648648 5.509907 30 C 7.548363 8.024824 9.455169 7.708295 6.310055 31 C 8.922858 9.347719 10.754839 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133507 35 H 2.167194 4.189389 3.538461 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468998 41 H 5.633701 5.710888 3.427738 5.396273 7.033532 42 H 5.098078 2.873367 3.931636 6.400639 5.626444 43 H 4.948404 5.464098 7.199068 5.798118 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359035 6.879064 8.609550 6.922023 4.861910 46 H 4.573180 5.258327 6.231649 4.612120 3.718025 47 H 8.303658 8.740477 10.432157 8.663682 6.875381 48 H 7.050527 7.552814 8.594992 6.975271 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824631 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299013 6.832945 4.530033 4.985246 22 C 6.664059 7.300776 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806559 1.470228 9.274905 9.174914 25 C 4.906907 4.337297 7.253850 5.578287 5.069972 26 C 9.134338 9.162817 2.510949 10.499931 10.528426 27 C 8.129783 7.592934 2.482733 9.429860 8.963023 28 C 10.331748 10.158937 3.780363 11.689534 11.537147 29 C 9.451426 8.762189 3.762700 10.734370 10.121741 30 C 10.479807 9.985239 4.273612 11.801960 11.358466 31 C 11.825695 11.203399 5.702207 13.133292 12.566736 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139902 4.491909 3.634728 5.471532 5.748345 34 H 2.893780 4.122798 4.799495 4.169900 5.117261 35 H 4.547219 3.840706 4.099330 5.565013 4.988872 36 H 3.346742 3.011415 5.347139 4.128567 3.849931 37 H 4.530114 4.637499 4.293211 5.492591 5.581312 38 H 4.023046 2.901097 4.936317 5.077999 4.221681 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699276 4.790499 7.109230 4.386670 5.355545 43 H 7.582529 8.339968 2.220425 8.924874 9.593252 44 H 5.794321 4.888787 7.956047 6.362380 5.528000 45 H 9.254832 9.552127 2.745107 10.623693 10.892629 46 H 7.371378 6.637300 2.671093 8.625685 7.994831 47 H 11.260845 11.187176 4.655543 12.627792 12.564468 48 H 9.793131 8.846772 4.630079 11.020850 10.172426 21 22 23 24 25 21 C 0.000000 22 C 6.881905 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827620 2.538461 9.809947 0.000000 25 C 2.090980 7.665361 5.625299 7.948195 0.000000 26 C 8.869135 3.026384 11.110373 1.403718 9.062871 27 C 7.996344 3.776909 9.773104 1.403218 7.763354 28 C 9.908413 4.409872 12.216130 2.425840 9.888827 29 C 9.132425 4.958867 11.008131 2.426748 8.707905 30 C 10.032670 5.218559 12.175432 2.803578 9.731576 31 C 11.259268 6.623474 13.446251 4.232192 10.808412 32 H 4.945083 4.212170 4.845078 5.688501 6.036411 33 H 3.200939 3.826936 6.131359 4.664276 3.871316 34 H 2.646437 4.615836 5.108658 6.064876 4.137499 35 H 6.403970 4.873249 5.722724 4.902775 6.523930 36 H 6.147266 5.781241 4.315746 6.398494 6.582058 37 H 7.005553 4.632301 5.935098 5.352401 7.591964 38 H 3.674878 5.668579 5.125128 5.630428 3.138569 39 H 4.680239 7.284715 3.372950 7.430685 4.273569 40 H 5.044405 8.517360 2.162736 9.989483 6.329240 41 H 5.767355 9.439579 2.145524 9.847000 5.532919 42 H 1.081130 6.952302 5.157143 8.219132 3.150568 43 H 7.618049 1.080610 9.826927 2.948441 8.470733 44 H 3.136696 8.482500 6.216929 8.509214 1.081487 45 H 9.018260 2.729622 11.352682 2.165551 9.438716 46 H 7.395829 4.042902 8.870590 2.147512 7.057165 47 H 10.758829 5.069038 13.205102 3.408739 10.799462 48 H 9.461205 5.900690 11.162482 3.409931 8.811418 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522890 8.394713 33 H 5.737281 4.985712 6.842649 6.223821 7.057534 34 H 7.087442 6.531986 8.309356 7.839590 8.647169 35 H 6.243205 4.689257 7.183881 5.876899 7.031757 36 H 7.694170 6.366665 8.754324 7.608184 8.721872 37 H 6.515637 5.540857 7.612561 6.793025 7.738454 38 H 6.950309 5.295622 7.808289 6.372806 7.561279 39 H 8.816589 7.037915 9.704902 8.114783 9.397446 40 H 11.155677 10.252744 12.394144 11.584675 12.596350 41 H 11.226104 9.504228 12.161904 10.585112 11.875157 42 H 9.192562 8.547982 10.311999 9.739903 10.566388 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622550 8.174552 10.336514 8.997617 10.053738 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375637 3.252961 0.000000 34 H 10.008983 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266719 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526874 1.776025 37 H 9.047405 2.476030 4.855840 4.878031 1.774296 38 H 8.729641 4.034592 2.598106 3.460081 3.490687 39 H 10.546901 4.319927 4.529529 4.581903 3.540351 40 H 13.954416 4.494531 6.149403 4.651211 6.434441 41 H 13.020483 5.807070 6.601174 6.116757 5.550739 42 H 11.839104 4.907536 3.584445 2.546366 6.838151 43 H 6.633717 5.144526 4.666047 5.396514 5.930008 44 H 11.033609 6.968098 4.765887 5.189772 7.119254 45 H 4.581220 6.840290 5.920906 7.093370 6.713317 46 H 4.596591 5.578243 4.518489 6.038760 3.823302 47 H 2.676191 8.953782 7.720533 9.141070 8.206124 48 H 2.676153 8.052312 6.726662 8.371802 6.088275 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822067 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929039 6.135528 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348149 4.682228 43 H 6.816211 5.593055 6.662761 8.345200 9.357189 44 H 7.267649 8.338407 3.663386 4.659115 7.148415 45 H 8.007984 6.736582 7.464765 9.317931 11.190506 46 H 5.532246 4.920561 4.403379 6.025984 9.500974 47 H 9.741792 8.530480 8.831865 10.759918 13.294365 48 H 7.851319 7.199954 6.471351 8.093528 11.928977 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484701 7.616173 0.000000 44 H 5.801612 4.167719 9.289876 0.000000 45 H 11.662311 9.219374 2.255154 10.080899 0.000000 46 H 8.488826 8.010644 4.795829 7.443641 4.298394 47 H 13.211271 11.115124 4.702439 11.253947 2.452105 48 H 10.531210 10.157194 6.345179 8.983228 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709602222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2794. Iteration 1 A*A^-1 deviation from orthogonality is 4.40D-15 for 1485 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3370 687. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000004 -0.000001584 -0.000001047 2 9 -0.000000028 -0.000000397 -0.000000394 3 9 -0.000000383 0.000001978 -0.000000066 4 8 -0.000000064 0.000000831 0.000000305 5 7 0.000000382 -0.000000155 0.000001394 6 7 -0.000000096 -0.000000408 -0.000000628 7 7 0.000000401 0.000000456 0.000001757 8 7 0.000000641 0.000000055 0.000002446 9 7 0.000000082 -0.000000557 0.000000073 10 6 -0.000000042 0.000000311 0.000000048 11 6 -0.000000227 0.000000003 -0.000000791 12 6 0.000000240 -0.000000400 0.000000577 13 6 -0.000000135 0.000000750 0.000000018 14 6 -0.000000484 0.000000681 -0.000001317 15 6 -0.000000102 -0.000000560 -0.000000814 16 6 -0.000000138 0.000000391 -0.000000223 17 6 -0.000000243 0.000001562 0.000000197 18 6 0.000000007 -0.000001042 -0.000000728 19 6 -0.000000214 0.000000779 -0.000000239 20 6 -0.000000321 0.000001986 0.000000175 21 6 0.000000548 -0.000000311 0.000001713 22 6 0.000000079 -0.000001742 -0.000000945 23 6 -0.000000310 0.000001579 -0.000000040 24 6 0.000000039 -0.000000957 -0.000000551 25 6 0.000000554 0.000000544 0.000002399 26 6 0.000000079 -0.000001595 -0.000000687 27 6 -0.000000051 -0.000000228 -0.000000249 28 6 0.000000129 -0.000001526 -0.000000430 29 6 -0.000000092 -0.000000102 -0.000000168 30 6 0.000000007 -0.000000768 -0.000000211 31 6 0.000000265 -0.000000565 -0.000000148 32 1 -0.000000221 -0.000000323 -0.000001023 33 1 0.000000303 -0.000000662 0.000000635 34 1 0.000000249 -0.000000832 0.000000364 35 1 -0.000000487 0.000001001 -0.000001096 36 1 -0.000000568 0.000001090 -0.000001332 37 1 -0.000000604 0.000000451 -0.000001906 38 1 0.000000075 0.000000869 0.000000875 39 1 -0.000000250 0.000001870 0.000000365 40 1 -0.000000199 0.000000468 -0.000000413 41 1 -0.000000399 0.000002613 0.000000332 42 1 0.000000565 -0.000000791 0.000001545 43 1 0.000000155 -0.000002333 -0.000001031 44 1 0.000000602 0.000000950 0.000002876 45 1 0.000000175 -0.000002171 -0.000000895 46 1 -0.000000097 0.000000284 -0.000000194 47 1 0.000000229 -0.000001978 -0.000000609 48 1 -0.000000053 0.000000486 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002876 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000020 Search for a local minimum. Step number 103 out of a maximum of 288 All quantities 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= -1.09D-11 DEPred=-2.09D-12 R= 5.23D+00 Trust test= 5.23D+00 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 0 Eigenvalues --- 0.00106 0.00215 0.00286 0.00340 0.00498 Eigenvalues --- 0.00622 0.00941 0.01240 0.01499 0.01549 Eigenvalues --- 0.01770 0.01838 0.01957 0.02035 0.02053 Eigenvalues --- 0.02118 0.02125 0.02157 0.02168 0.02173 Eigenvalues --- 0.02185 0.02190 0.02201 0.02222 0.02231 Eigenvalues --- 0.02239 0.02263 0.02270 0.02285 0.02459 Eigenvalues --- 0.02499 0.02797 0.02941 0.04156 0.04609 Eigenvalues --- 0.04866 0.04939 0.05387 0.05468 0.05565 Eigenvalues --- 0.05616 0.05761 0.06363 0.06775 0.07261 Eigenvalues --- 0.07441 0.08523 0.08634 0.09570 0.12429 Eigenvalues --- 0.15118 0.15336 0.15780 0.15993 0.15997 Eigenvalues --- 0.16003 0.16003 0.16004 0.16005 0.16013 Eigenvalues --- 0.16017 0.16022 0.16045 0.16578 0.17729 Eigenvalues --- 0.18182 0.19933 0.20653 0.22040 0.22340 Eigenvalues --- 0.22959 0.23171 0.23406 0.23473 0.23527 Eigenvalues --- 0.23991 0.24214 0.24641 0.24815 0.24976 Eigenvalues --- 0.25044 0.25064 0.25258 0.25490 0.25801 Eigenvalues --- 0.26134 0.27463 0.28481 0.29717 0.30604 Eigenvalues --- 0.31677 0.32719 0.33748 0.34455 0.34479 Eigenvalues --- 0.34648 0.34758 0.34880 0.35004 0.35379 Eigenvalues --- 0.35418 0.35440 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35733 0.35820 0.35880 0.35935 Eigenvalues --- 0.36080 0.41339 0.41793 0.42148 0.42252 Eigenvalues --- 0.43251 0.44169 0.45150 0.45205 0.46444 Eigenvalues --- 0.46552 0.47103 0.47211 0.47488 0.47748 Eigenvalues --- 0.47952 0.48139 0.48942 0.49562 0.51931 Eigenvalues --- 0.53519 0.54568 0.55187 0.56998 0.58441 Eigenvalues --- 0.61405 0.63554 1.25623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-8.18601657D-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= 1.05980850D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 -0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 -0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 -0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 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2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 -0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 -0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 -0.00000 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0.00001 0.00980 D103 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00348 D104 -3.13265 0.00000 0.00000 0.00001 0.00001 -3.13265 D105 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D106 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D108 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 -0.00001 -0.00001 3.13437 D112 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-9.342960D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595307 2.560101 2 9 0 -3.572669 -1.272248 1.666720 3 9 0 -6.950208 -1.307324 -1.571066 4 8 0 -0.926173 0.488280 -1.189495 5 7 0 -2.337239 2.045235 0.855954 6 7 0 1.552295 -0.731094 0.280559 7 7 0 -2.056178 2.825214 -0.211363 8 7 0 -3.813778 3.660745 0.926638 9 7 0 8.536329 1.812228 -1.368953 10 6 0 -1.598767 -0.113593 -0.111401 11 6 0 -0.842051 -1.436834 0.230537 12 6 0 -1.565809 0.843146 1.104090 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675955 -2.318605 -1.010132 15 6 0 0.497080 -1.198522 0.876672 16 6 0 -3.964460 -0.998943 0.401765 17 6 0 -3.519976 -0.193058 -1.784363 18 6 0 2.634596 -0.650797 1.128937 19 6 0 -5.275869 -1.299028 0.071130 20 6 0 -4.827798 -0.477000 -2.166570 21 6 0 -3.386768 2.555520 1.518529 22 6 0 2.388950 -1.078354 2.411135 23 6 0 -5.685241 -1.026164 -1.225821 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971893 3.777370 -0.126816 26 6 0 5.071617 -0.109722 1.399179 27 6 0 3.974859 0.359465 -0.700551 28 6 0 6.261756 0.388679 0.895828 29 6 0 5.160096 0.859935 -1.215728 30 6 0 6.313194 0.878184 -0.418283 31 6 0 7.538588 1.392829 -0.942202 32 1 0 -1.464043 -1.965961 0.958906 33 1 0 -0.528800 1.131601 1.293850 34 1 0 -1.974403 0.369044 1.996207 35 1 0 -0.042108 -1.822177 -1.746413 36 1 0 -1.646870 -2.529403 -1.465632 37 1 0 -0.212391 -3.269226 -0.733901 38 1 0 -1.187104 1.430076 -1.201688 39 1 0 -2.826933 0.228596 -2.503493 40 1 0 -5.949626 -1.729859 0.802070 41 1 0 -5.179904 -0.279711 -3.172797 42 1 0 -3.793315 2.101926 2.411734 43 1 0 3.058312 -1.114286 3.258709 44 1 0 -3.024262 4.579911 -0.849865 45 1 0 5.054352 -0.489743 2.415189 46 1 0 3.078589 0.343248 -1.310220 47 1 0 7.153850 0.399463 1.512834 48 1 0 5.198784 1.238058 -2.231836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610431 4.273331 6.297522 0.000000 5 N 5.076688 3.631710 6.197544 2.932418 0.000000 6 N 2.562273 5.336623 8.720844 3.129015 4.813269 7 N 5.930689 4.755642 6.548144 2.773971 1.351490 8 N 7.158668 4.994024 6.384154 4.783390 2.189758 9 N 9.352237 12.859126 15.798901 9.556358 11.101305 10 C 3.861748 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369625 2.393664 3.840773 12 C 3.673157 2.969668 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916996 14 C 3.916885 4.080607 6.379937 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481544 17 C 6.260155 3.616268 3.612973 2.746981 3.657881 18 C 2.537916 6.261434 9.979455 4.399057 5.662354 19 C 6.538941 2.333992 2.345268 4.868624 4.520574 20 C 7.406454 4.111189 2.355565 4.136317 4.658347 21 C 5.961515 3.835144 6.096332 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138961 5.874714 23 C 7.499630 3.590307 1.341039 4.994356 4.997639 24 C 3.978994 7.641532 11.139098 5.197337 6.619284 25 C 7.073822 5.392248 6.615660 4.016512 2.090195 26 C 4.702538 8.726209 12.441096 6.559903 7.734991 27 C 4.976473 8.076611 11.085715 4.927046 6.716183 28 C 6.077492 10.003443 13.546881 7.484973 8.757196 29 C 6.293999 9.440121 12.307832 6.097662 7.868089 30 C 6.766618 10.329660 13.491597 7.290763 8.821320 31 C 8.191202 11.720458 14.751661 8.516546 10.059372 32 H 2.768307 2.329923 6.077217 3.305788 4.106430 33 H 3.272564 3.896493 7.442484 2.595914 2.072904 34 H 3.416609 2.314488 6.347778 3.355846 2.059477 35 H 4.387102 4.941331 6.929478 2.535732 5.195846 36 H 4.784280 3.885970 5.443343 3.114813 5.176261 37 H 3.821646 4.587196 7.067396 3.851740 5.940212 38 H 5.206647 4.606651 6.390866 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850436 40 H 6.940890 2.570399 2.609880 5.841366 5.225283 41 H 8.361934 5.195118 2.599135 4.755789 5.451326 42 H 5.869996 3.462482 6.119775 4.877828 2.131624 43 H 2.446471 6.821239 11.114606 6.183111 6.698342 44 H 8.006807 6.393881 7.112856 4.610724 3.131517 45 H 4.433280 8.694712 12.675494 7.051026 7.968247 46 H 4.908832 7.463995 10.167064 4.009205 6.076204 47 H 6.775794 10.857095 14.537813 8.520401 9.655093 48 H 7.117698 9.921631 12.430349 6.258094 8.183986 6 7 8 9 10 6 N 0.000000 7 N 5.090225 0.000000 8 N 6.964224 2.254399 0.000000 9 N 7.613547 10.703614 12.696925 0.000000 10 C 3.234832 2.975870 4.497713 10.392805 0.000000 11 C 2.496691 4.453586 5.941467 10.053297 1.562213 12 C 3.588734 2.428883 3.608840 10.445490 1.547208 13 C 4.674937 3.425754 4.407559 11.835109 1.535057 14 C 3.025091 5.385343 7.024930 10.102411 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524583 4.317596 4.691576 12.934753 2.577534 17 C 5.502847 3.704996 4.720979 12.228991 2.548756 18 C 1.377523 5.990194 7.759630 6.865595 4.443917 19 C 6.854943 5.239807 5.241083 14.231323 3.867771 20 C 6.838025 4.733849 5.264704 13.582218 3.844791 21 C 6.060425 2.199029 1.324460 12.290251 3.602469 22 C 2.315154 6.471051 7.945857 7.773982 4.816207 23 C 7.398526 5.388166 5.486581 14.502759 4.332896 24 C 2.454675 6.708612 8.609461 5.395591 5.555431 25 C 6.400038 1.323738 1.353564 11.740693 4.126173 26 C 3.744735 7.874843 9.663848 4.833288 6.839290 27 C 2.832086 6.533960 8.614469 4.833662 5.624606 28 C 4.879699 8.737883 10.593572 3.511325 7.940694 29 C 4.217401 7.546236 9.641820 3.511309 6.917335 30 C 5.073885 8.595356 10.588061 2.592014 7.979783 31 C 6.468531 9.728587 11.726561 1.163399 9.297893 32 H 3.329167 4.967445 6.097715 10.940799 2.143590 33 H 2.971085 2.732558 4.162031 9.472610 2.161034 34 H 4.073249 3.303456 3.919512 11.130254 2.194551 35 H 2.800214 5.292551 7.171689 9.324214 2.831203 36 H 4.064204 5.514766 6.981144 11.070530 2.769908 37 H 3.253515 6.388646 7.984478 10.137286 3.502509 38 H 3.791044 1.918970 4.050318 9.732377 1.934193 39 H 5.277271 3.548288 4.951697 11.529041 2.710643 40 H 7.586062 6.077390 5.799653 15.069924 4.730404 41 H 7.579705 5.307383 5.847979 13.991609 4.714263 42 H 6.414316 3.228223 2.153102 12.899520 4.011330 43 H 3.359212 7.329330 8.687066 7.745218 5.835017 44 H 7.101374 2.103291 2.150387 11.898604 4.960478 45 H 4.108443 8.273292 9.903842 5.634089 7.126651 46 H 2.452419 5.808053 7.969570 5.652281 4.850106 47 H 5.845859 9.678933 11.457245 3.494545 8.916820 48 H 4.846294 7.696483 9.852495 3.494774 7.247752 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458238 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834034 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587009 6.197632 4.757829 2.438891 23 C 5.074063 5.088470 2.797945 5.177825 6.532326 24 C 4.942240 5.582787 7.052454 5.333108 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172391 6.711964 8.344807 6.611998 4.731267 27 C 5.224580 5.847195 7.072565 5.375683 4.124306 28 C 7.364725 7.843513 9.450384 7.687256 5.979219 29 C 6.587305 7.114747 8.343132 6.648674 5.509908 30 C 7.548364 8.024808 9.455165 7.708304 6.310055 31 C 8.922859 9.347701 10.754835 9.014326 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189388 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703355 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788215 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607345 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626443 43 H 4.948404 5.464103 7.199071 5.798115 3.498729 44 H 6.490803 4.461888 5.034048 7.289016 6.983629 45 H 6.359030 6.879107 8.609564 6.921993 4.861906 46 H 4.573187 5.258253 6.231624 4.612170 3.718029 47 H 8.303656 8.740502 10.432167 8.663665 6.875379 48 H 7.050533 7.552753 8.594972 6.975311 6.140502 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770291 4.299014 6.832941 4.530034 4.985248 22 C 6.664060 7.300778 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274903 9.174914 25 C 4.906908 4.337298 7.253848 5.578288 5.069974 26 C 9.134343 9.162824 2.510949 10.499935 10.528431 27 C 8.129770 7.592923 2.482733 9.429850 8.963016 28 C 10.331751 10.158943 3.780362 11.689537 11.537152 29 C 9.451413 8.762179 3.762700 10.734360 10.121734 30 C 10.479802 9.985237 4.273612 11.801956 11.358465 31 C 11.825689 11.203398 5.702207 13.133288 12.566736 32 H 2.738177 3.859478 4.307831 3.970261 4.827054 33 H 4.139902 4.491909 3.634724 5.471532 5.748346 34 H 2.893780 4.122798 4.799490 4.169901 5.117262 35 H 4.547221 3.840707 4.099331 5.565016 4.988873 36 H 3.346745 3.011415 5.347139 4.128570 3.849931 37 H 4.530115 4.637499 4.293212 5.492592 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790500 7.109226 4.386671 5.355546 43 H 7.582530 8.339971 2.220425 8.924874 9.593254 44 H 5.794321 4.888789 7.956044 6.362381 5.528002 45 H 9.254844 9.552140 2.745105 10.623702 10.892638 46 H 7.371357 6.637281 2.671094 8.625669 7.994817 47 H 11.260853 11.187187 4.655543 12.627799 12.564477 48 H 9.793113 8.846756 4.630079 11.020835 10.172415 21 22 23 24 25 21 C 0.000000 22 C 6.881912 0.000000 23 C 5.063881 8.855661 0.000000 24 C 7.827609 2.538461 9.809946 0.000000 25 C 2.090980 7.665370 5.625300 7.948184 0.000000 26 C 8.869162 3.026385 11.110377 1.403718 9.062902 27 C 7.996283 3.776907 9.773096 1.403218 7.763287 28 C 9.908430 4.409871 12.216133 2.425840 9.888848 29 C 9.132363 4.958865 11.008124 2.426748 8.707836 30 C 10.032645 5.218557 12.175430 2.803577 9.731551 31 C 11.259239 6.623473 13.446250 4.232192 10.808382 32 H 4.945083 4.212170 4.845076 5.688502 6.036411 33 H 3.200939 3.826943 6.131360 4.664265 3.871316 34 H 2.646437 4.615840 5.108658 6.064867 4.137499 35 H 6.403970 4.873246 5.722727 4.902779 6.523929 36 H 6.147268 5.781238 4.315748 6.398497 6.582058 37 H 7.005554 4.632294 5.935099 5.352407 7.591964 38 H 3.674878 5.668586 5.125128 5.630424 3.138568 39 H 4.680241 7.284718 3.372950 7.430686 4.273570 40 H 5.044406 8.517359 2.162736 9.989480 6.329241 41 H 5.767357 9.439581 2.145524 9.847001 5.532921 42 H 1.081130 6.952307 5.157144 8.219120 3.150568 43 H 7.618056 1.080610 9.826927 2.948439 8.470741 44 H 3.136696 8.482508 6.216931 8.509203 1.081487 45 H 9.018323 2.729624 11.352690 2.165551 9.438785 46 H 7.395729 4.042899 8.870577 2.147512 7.057051 47 H 10.758868 5.069039 13.205109 3.408739 10.799508 48 H 9.461113 5.900687 11.162471 3.409931 8.811310 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808400 6.143538 8.076898 7.522894 8.394714 33 H 5.737303 4.985657 6.842661 6.223770 7.057514 34 H 7.087457 6.531946 8.309364 7.839552 8.647153 35 H 6.243191 4.689287 7.183872 5.876927 7.031767 36 H 7.694158 6.366690 8.754316 7.608209 8.721881 37 H 6.515615 5.540900 7.612546 6.793065 7.738468 38 H 6.950329 5.295584 7.808303 6.372770 7.561268 39 H 8.816598 7.037905 9.704910 8.114773 9.397446 40 H 11.155680 10.252734 12.394146 11.584665 12.596345 41 H 11.226110 9.504222 12.161910 10.585108 11.875158 42 H 9.192587 8.547925 10.312014 9.739845 10.566365 43 H 2.918972 4.322933 4.254899 5.323122 5.299478 44 H 9.622583 8.174482 10.336537 8.997543 10.053712 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375615 3.252962 0.000000 34 H 10.008965 2.605516 1.778923 0.000000 35 H 8.273450 3.059628 4.266716 4.747886 0.000000 36 H 10.001526 2.495852 4.718873 4.526875 1.776025 37 H 9.047421 2.476031 4.855838 4.878031 1.774296 38 H 8.729629 4.034592 2.598107 3.460081 3.490686 39 H 10.546900 4.319926 4.529530 4.581903 3.540351 40 H 13.954412 4.494530 6.149403 4.651211 6.434443 41 H 13.020484 5.807068 6.601174 6.116758 5.550740 42 H 11.839076 4.907537 3.584446 2.546366 6.838151 43 H 6.633714 5.144526 4.666054 5.396518 5.930006 44 H 11.033577 6.968098 4.765888 5.189772 7.119253 45 H 4.581221 6.840282 5.920959 7.093410 6.713287 46 H 4.596591 5.578251 4.518399 6.038696 3.823360 47 H 2.676191 8.953778 7.720563 9.141093 8.206107 48 H 2.676153 8.052319 6.726590 8.371747 6.088319 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711904 2.413978 0.000000 40 H 4.929042 6.135530 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410179 7.181038 4.505611 5.348150 4.682229 43 H 6.816208 5.593050 6.662768 8.345203 9.357188 44 H 7.267649 8.338406 3.663385 4.659117 7.148416 45 H 8.007956 6.736533 7.464803 9.317945 11.190513 46 H 5.532291 4.920636 4.403307 6.025963 9.500959 47 H 9.741775 8.530451 8.831891 10.759930 13.294371 48 H 7.851357 7.200016 6.471293 8.093512 11.928964 41 42 43 44 45 41 H 0.000000 42 H 6.227504 0.000000 43 H 10.484703 7.616179 0.000000 44 H 5.801615 4.167719 9.289886 0.000000 45 H 11.662320 9.219435 2.255162 10.080971 0.000000 46 H 8.488815 8.010552 4.795824 7.443523 4.298394 47 H 13.211279 11.115161 4.702440 11.253997 2.452106 48 H 10.531201 10.157108 6.345174 8.983112 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8712038142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1407. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 373 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1407. Iteration 1 A^-1*A deviation from orthogonality is 4.30D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000016 -0.000001573 -0.000001026 2 9 -0.000000026 -0.000000382 -0.000000433 3 9 -0.000000401 0.000001976 -0.000000076 4 8 -0.000000104 0.000000842 0.000000301 5 7 0.000000269 -0.000000091 0.000001455 6 7 -0.000000142 -0.000000428 -0.000000659 7 7 0.000000440 0.000000448 0.000001663 8 7 0.000000637 -0.000000034 0.000002527 9 7 0.000000103 -0.000000564 0.000000065 10 6 -0.000000036 0.000000281 0.000000036 11 6 -0.000000247 0.000000014 -0.000000795 12 6 0.000000221 -0.000000397 0.000000571 13 6 -0.000000175 0.000000745 0.000000066 14 6 -0.000000482 0.000000681 -0.000001324 15 6 -0.000000072 -0.000000581 -0.000000851 16 6 -0.000000115 0.000000395 -0.000000236 17 6 -0.000000224 0.000001570 0.000000219 18 6 0.000000007 -0.000001047 -0.000000723 19 6 -0.000000181 0.000000789 -0.000000243 20 6 -0.000000321 0.000001993 0.000000155 21 6 0.000000541 -0.000000339 0.000001762 22 6 0.000000049 -0.000001759 -0.000000901 23 6 -0.000000309 0.000001567 0.000000004 24 6 0.000000071 -0.000000942 -0.000000524 25 6 0.000000613 0.000000553 0.000002370 26 6 0.000000117 -0.000001581 -0.000000682 27 6 -0.000000041 -0.000000225 -0.000000289 28 6 0.000000110 -0.000001474 -0.000000500 29 6 0.000000004 -0.000000119 -0.000000145 30 6 0.000000049 -0.000000765 -0.000000213 31 6 0.000000129 -0.000000602 -0.000000093 32 1 -0.000000202 -0.000000324 -0.000001030 33 1 0.000000306 -0.000000652 0.000000638 34 1 0.000000255 -0.000000837 0.000000357 35 1 -0.000000494 0.000000995 -0.000001082 36 1 -0.000000569 0.000001091 -0.000001329 37 1 -0.000000606 0.000000448 -0.000001906 38 1 0.000000086 0.000000887 0.000000880 39 1 -0.000000242 0.000001878 0.000000361 40 1 -0.000000196 0.000000467 -0.000000419 41 1 -0.000000404 0.000002616 0.000000322 42 1 0.000000584 -0.000000765 0.000001496 43 1 0.000000175 -0.000002337 -0.000001026 44 1 0.000000604 0.000000961 0.000002866 45 1 0.000000161 -0.000002131 -0.000000878 46 1 -0.000000106 0.000000256 -0.000000207 47 1 0.000000207 -0.000001958 -0.000000603 48 1 -0.000000058 0.000000454 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002866 RMS 0.000000895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000028 Search for a local minimum. Step number 104 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 104 DE= -3.00D-11 DEPred=-9.34D-12 R= 3.21D+00 Trust test= 3.21D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 1 Eigenvalues --- 0.00111 0.00221 0.00278 0.00337 0.00496 Eigenvalues --- 0.00625 0.00943 0.01246 0.01500 0.01549 Eigenvalues --- 0.01770 0.01840 0.01957 0.02035 0.02052 Eigenvalues --- 0.02118 0.02125 0.02157 0.02168 0.02174 Eigenvalues --- 0.02185 0.02190 0.02201 0.02222 0.02232 Eigenvalues --- 0.02239 0.02263 0.02270 0.02284 0.02460 Eigenvalues --- 0.02499 0.02803 0.02944 0.04168 0.04607 Eigenvalues --- 0.04869 0.04939 0.05386 0.05461 0.05562 Eigenvalues --- 0.05617 0.05764 0.06376 0.06783 0.07264 Eigenvalues --- 0.07446 0.08528 0.08633 0.09571 0.12410 Eigenvalues --- 0.15088 0.15306 0.15780 0.15993 0.15997 Eigenvalues --- 0.16003 0.16003 0.16004 0.16005 0.16013 Eigenvalues --- 0.16017 0.16022 0.16040 0.16570 0.17732 Eigenvalues --- 0.18169 0.19905 0.20682 0.22038 0.22330 Eigenvalues --- 0.22957 0.23158 0.23402 0.23475 0.23525 Eigenvalues --- 0.23989 0.24208 0.24653 0.24802 0.24971 Eigenvalues --- 0.25042 0.25057 0.25245 0.25480 0.25800 Eigenvalues --- 0.26100 0.27455 0.28484 0.29707 0.30593 Eigenvalues --- 0.31672 0.32731 0.33746 0.34454 0.34480 Eigenvalues --- 0.34644 0.34748 0.34868 0.34997 0.35382 Eigenvalues --- 0.35418 0.35440 0.35460 0.35503 0.35554 Eigenvalues --- 0.35585 0.35728 0.35820 0.35881 0.35938 Eigenvalues --- 0.36078 0.41337 0.41792 0.42141 0.42257 Eigenvalues --- 0.43245 0.44163 0.45151 0.45203 0.46442 Eigenvalues --- 0.46554 0.47101 0.47213 0.47489 0.47750 Eigenvalues --- 0.47948 0.48138 0.48938 0.49616 0.51942 Eigenvalues --- 0.53523 0.54559 0.55191 0.56997 0.58442 Eigenvalues --- 0.61415 0.63572 1.25623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.85832416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11190428D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95216 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 -0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 -0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87689 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 -0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00001 0.00001 3.12069 D3 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D4 3.13416 -0.00000 0.00000 0.00001 0.00001 3.13417 D5 -2.80321 0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 -0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 -0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 -0.00000 0.00000 0.00000 0.00000 -0.98616 D11 1.10083 0.00000 0.00000 0.00000 0.00000 1.10084 D12 -3.12433 -0.00000 0.00000 0.00000 0.00000 -3.12433 D13 2.11781 -0.00000 0.00000 0.00001 0.00001 2.11782 D14 -2.07837 0.00000 0.00000 0.00001 0.00001 -2.07836 D15 -0.02035 0.00000 0.00000 0.00001 0.00001 -0.02034 D16 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D17 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D18 -3.11162 -0.00000 0.00000 -0.00000 -0.00000 -3.11163 D19 0.03714 -0.00000 0.00000 -0.00001 -0.00001 0.03713 D20 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D21 -3.11986 -0.00000 0.00000 -0.00001 -0.00001 -3.11987 D22 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D23 -3.13388 0.00000 0.00000 -0.00000 -0.00000 -3.13389 D24 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00561 D25 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D26 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D29 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D30 -0.92512 -0.00000 0.00000 -0.00000 -0.00000 -0.92512 D31 1.24543 0.00000 0.00000 -0.00000 -0.00000 1.24543 D32 -2.98993 -0.00000 0.00000 -0.00000 -0.00000 -2.98994 D33 -2.99522 -0.00000 0.00000 -0.00000 -0.00000 -2.99523 D34 -0.82468 0.00000 0.00000 -0.00000 -0.00000 -0.82468 D35 1.22314 -0.00000 0.00000 -0.00000 -0.00000 1.22314 D36 1.17134 -0.00000 0.00000 -0.00000 -0.00000 1.17134 D37 -2.94130 0.00000 0.00000 -0.00000 -0.00000 -2.94130 D38 -0.89348 -0.00000 0.00000 -0.00000 -0.00000 -0.89348 D39 1.15900 -0.00000 0.00000 0.00000 0.00000 1.15900 D40 -0.92547 -0.00000 0.00000 0.00000 0.00000 -0.92547 D41 -3.02598 -0.00000 0.00000 0.00000 0.00000 -3.02598 D42 -3.07281 0.00000 0.00000 0.00000 0.00000 -3.07281 D43 1.12590 0.00000 0.00000 0.00000 0.00000 1.12590 D44 -0.97461 0.00000 0.00000 0.00000 0.00000 -0.97461 D45 -0.96650 0.00000 0.00000 0.00000 0.00000 -0.96650 D46 -3.05097 0.00000 0.00000 0.00000 0.00000 -3.05097 D47 1.13171 0.00000 0.00000 0.00000 0.00000 1.13171 D48 -3.09827 0.00000 0.00000 0.00000 0.00000 -3.09827 D49 0.04798 0.00000 0.00000 -0.00000 -0.00000 0.04798 D50 1.12400 -0.00000 0.00000 0.00000 0.00000 1.12400 D51 -2.01293 -0.00000 0.00000 -0.00000 -0.00000 -2.01293 D52 -0.98887 0.00000 0.00000 0.00000 0.00000 -0.98887 D53 2.15738 0.00000 0.00000 -0.00000 -0.00000 2.15738 D54 1.12337 -0.00000 0.00000 0.00000 0.00000 1.12337 D55 -0.97954 -0.00000 0.00000 0.00000 0.00000 -0.97954 D56 -3.06759 -0.00000 0.00000 0.00000 0.00000 -3.06759 D57 -1.07617 0.00000 0.00000 0.00000 0.00000 -1.07617 D58 3.10410 0.00000 0.00000 0.00000 0.00000 3.10410 D59 1.01605 0.00000 0.00000 0.00000 0.00000 1.01605 D60 -3.12209 -0.00000 0.00000 0.00000 0.00000 -3.12209 D61 1.05818 -0.00000 0.00000 0.00000 0.00000 1.05818 D62 -1.02986 -0.00000 0.00000 0.00000 0.00000 -1.02986 D63 1.92777 -0.00000 0.00000 -0.00002 -0.00002 1.92775 D64 -1.24531 -0.00000 0.00000 -0.00002 -0.00002 -1.24532 D65 -2.17287 -0.00000 0.00000 -0.00002 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0.00000 3.13217 D84 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D85 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D86 -3.13713 -0.00000 0.00000 -0.00001 -0.00001 -3.13714 D87 3.13896 0.00000 0.00000 0.00000 0.00000 3.13897 D88 0.00103 -0.00000 0.00000 -0.00001 -0.00001 0.00102 D89 -3.06414 -0.00000 0.00000 -0.00008 -0.00008 -3.06421 D90 0.07831 -0.00000 0.00000 -0.00008 -0.00008 0.07824 D91 0.08103 -0.00000 0.00000 -0.00008 -0.00008 0.08094 D92 -3.05971 -0.00000 0.00000 -0.00008 -0.00008 -3.05979 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D95 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D96 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00235 0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D101 -3.13727 0.00000 0.00000 -0.00000 -0.00000 -3.13727 D102 0.00980 -0.00000 0.00000 -0.00001 -0.00001 0.00979 D103 0.00348 0.00000 0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 0.00000 -0.00001 -0.00001 -3.13266 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14085 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 0.00000 0.00000 0.00001 0.00001 3.13438 D112 -0.00453 0.00000 0.00000 0.00001 0.00001 -0.00453 D113 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000368 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.959468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595290 2.560096 2 9 0 -3.572670 -1.272270 1.666704 3 9 0 -6.950201 -1.307320 -1.571090 4 8 0 -0.926175 0.488304 -1.189482 5 7 0 -2.337255 2.045227 0.855983 6 7 0 1.552300 -0.731094 0.280551 7 7 0 -2.056200 2.825219 -0.211325 8 7 0 -3.813797 3.660733 0.926691 9 7 0 8.536347 1.812179 -1.368973 10 6 0 -1.598770 -0.113585 -0.111397 11 6 0 -0.842048 -1.436827 0.230527 12 6 0 -1.565819 0.843139 1.104106 13 6 0 -3.049142 -0.441380 -0.492670 14 6 0 -0.675949 -2.318584 -1.010152 15 6 0 0.497083 -1.198517 0.876664 16 6 0 -3.964459 -0.998951 0.401752 17 6 0 -3.519973 -0.193038 -1.784365 18 6 0 2.634598 -0.650789 1.128933 19 6 0 -5.275866 -1.299038 0.071109 20 6 0 -4.827793 -0.476980 -2.166579 21 6 0 -3.386783 2.555502 1.518568 22 6 0 2.388947 -1.078337 2.411133 23 6 0 -5.685236 -1.026159 -1.225839 24 6 0 3.909279 -0.131162 0.612456 25 6 0 -2.971916 3.777372 -0.126764 26 6 0 5.071596 -0.109629 1.399207 27 6 0 3.974891 0.359364 -0.700593 28 6 0 6.261739 0.388759 0.895852 29 6 0 5.160131 0.859820 -1.215774 30 6 0 6.313206 0.878159 -0.418297 31 6 0 7.538604 1.392792 -0.942219 32 1 0 -1.464038 -1.965965 0.958891 33 1 0 -0.528812 1.131597 1.293872 34 1 0 -1.974412 0.369024 1.996216 35 1 0 -0.042104 -1.822146 -1.746427 36 1 0 -1.646863 -2.529380 -1.465654 37 1 0 -0.212383 -3.269207 -0.733931 38 1 0 -1.187112 1.430098 -1.201665 39 1 0 -2.826930 0.228629 -2.503488 40 1 0 -5.949624 -1.729881 0.802043 41 1 0 -5.179897 -0.279680 -3.172804 42 1 0 -3.793325 2.101897 2.411769 43 1 0 3.058308 -1.114272 3.258708 44 1 0 -3.024289 4.579921 -0.849804 45 1 0 5.054309 -0.489563 2.415250 46 1 0 3.078640 0.343078 -1.310287 47 1 0 7.153813 0.399616 1.512885 48 1 0 5.198841 1.237863 -2.231911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610420 4.273330 6.297521 0.000000 5 N 5.076667 3.631708 6.197542 2.932419 0.000000 6 N 2.562273 5.336629 8.720845 3.129020 4.813286 7 N 5.930669 4.755638 6.548136 2.773971 1.351490 8 N 7.158643 4.994025 6.384160 4.783394 2.189757 9 N 9.352238 12.859139 15.798902 9.556369 11.101350 10 C 3.861738 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393665 3.840773 12 C 3.673138 2.969667 6.385352 2.407404 1.449722 13 C 5.018738 2.372205 4.138974 2.420092 2.916995 14 C 3.916895 4.080603 6.379933 2.823720 5.028444 15 C 1.749970 4.146383 7.839985 3.023241 4.307641 16 C 5.231483 1.352149 3.591915 3.738331 3.481542 17 C 6.260150 3.616268 3.612973 2.746980 3.657880 18 C 2.537916 6.261438 9.979455 4.399054 5.662361 19 C 6.538939 2.333992 2.345268 4.868623 4.520572 20 C 7.406451 4.111189 2.355565 4.136316 4.658346 21 C 5.961491 3.835145 6.096338 4.202551 1.341979 22 C 1.712089 6.011045 10.155305 5.138952 5.874703 23 C 7.499629 3.590308 1.341039 4.994355 4.997636 24 C 3.978994 7.641539 11.139098 5.197339 6.619302 25 C 7.073800 5.392246 6.615657 4.016515 2.090194 26 C 4.702538 8.726204 12.441091 6.559885 7.734958 27 C 4.976474 8.076633 11.085722 4.927077 6.716268 28 C 6.077493 10.003441 13.546876 7.484961 8.757179 29 C 6.294000 9.440143 12.307839 6.097691 7.868175 30 C 6.766619 10.329671 13.491598 7.290771 8.821355 31 C 8.191203 11.720471 14.751662 8.516555 10.059413 32 H 2.768309 2.329923 6.077220 3.305788 4.106429 33 H 3.272540 3.896492 7.442483 2.595914 2.072904 34 H 3.416591 2.314488 6.347777 3.355846 2.059476 35 H 4.387110 4.941328 6.929473 2.535735 5.195848 36 H 4.784289 3.885965 5.443338 3.114816 5.176260 37 H 3.821664 4.587193 7.067392 3.851742 5.940212 38 H 5.206632 4.606650 6.390863 0.977350 2.436212 39 H 6.469801 4.494366 4.497763 2.325277 3.850435 40 H 6.940891 2.570400 2.609880 5.841365 5.225280 41 H 8.361931 5.195118 2.599136 4.755788 5.451324 42 H 5.869972 3.462486 6.119787 4.877831 2.131624 43 H 2.446470 6.821239 11.114606 6.183101 6.698330 44 H 8.006785 6.393878 7.112851 4.610726 3.131517 45 H 4.433280 8.694695 12.675484 7.050993 7.968168 46 H 4.908833 7.464030 10.167078 4.009267 6.076344 47 H 6.775794 10.857086 14.537804 8.520379 9.655047 48 H 7.117699 9.921662 12.430360 6.258140 8.184111 6 7 8 9 10 6 N 0.000000 7 N 5.090243 0.000000 8 N 6.964240 2.254399 0.000000 9 N 7.613546 10.703665 12.696980 0.000000 10 C 3.234838 2.975868 4.497716 10.392818 0.000000 11 C 2.496690 4.453586 5.941470 10.053295 1.562213 12 C 3.588749 2.428883 3.608839 10.445522 1.547208 13 C 4.674941 3.425749 4.407564 11.835117 1.535057 14 C 3.025084 5.385344 7.024934 10.102394 2.553700 15 C 1.298968 4.888089 6.496037 8.873385 2.558503 16 C 5.524587 4.317591 4.691579 12.934762 2.577534 17 C 5.502848 3.704990 4.720986 12.228994 2.548756 18 C 1.377523 5.990201 7.759634 6.865595 4.443918 19 C 6.854946 5.239801 5.241087 14.231330 3.867770 20 C 6.838026 4.733842 5.264711 13.582219 3.844791 21 C 6.060441 2.199029 1.324460 12.290299 3.602472 22 C 2.315154 6.471040 7.945841 7.773983 4.816201 23 C 7.398527 5.388159 5.486586 14.502761 4.332895 24 C 2.454675 6.708631 8.609478 5.395591 5.555436 25 C 6.400055 1.323738 1.353564 11.740749 4.126174 26 C 3.744737 7.874809 9.663805 4.833288 6.839278 27 C 2.832082 6.534056 8.614567 4.833662 5.624636 28 C 4.879701 8.737865 10.593545 3.511325 7.940686 29 C 4.217398 7.546333 9.641922 3.511309 6.917363 30 C 5.073885 8.595396 10.588102 2.592014 7.979793 31 C 6.468531 9.728633 11.726610 1.163399 9.297904 32 H 3.329166 4.967444 6.097716 10.940796 2.143591 33 H 2.971105 2.732560 4.162028 9.472648 2.161034 34 H 4.073263 3.303456 3.919511 11.130286 2.194551 35 H 2.800207 5.292553 7.171694 9.324195 2.831203 36 H 4.064199 5.514764 6.981147 11.070513 2.769908 37 H 3.253505 6.388646 7.984481 10.137260 3.502509 38 H 3.791054 1.918970 4.050322 9.732402 1.934193 39 H 5.277271 3.548283 4.951704 11.529043 2.710643 40 H 7.586065 6.077384 5.799656 15.069932 4.730403 41 H 7.579704 5.307376 5.847987 13.991606 4.714263 42 H 6.414330 3.228223 2.153102 12.899565 4.011334 43 H 3.359212 7.329318 8.687048 7.745222 5.835011 44 H 7.101391 2.103291 2.150387 11.898666 4.960479 45 H 4.108448 8.273211 9.903741 5.634089 7.126624 46 H 2.452411 5.808211 7.969730 5.652281 4.850158 47 H 5.845862 9.678884 11.457181 3.494545 8.916803 48 H 4.846289 7.696628 9.852650 3.494775 7.247793 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069809 0.000000 15 C 1.505840 2.911297 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814342 4.491182 17 C 3.574645 3.638082 1.397080 3.633982 4.922276 18 C 3.675874 4.458244 5.914249 4.279829 2.220949 19 C 4.438823 4.406864 2.451882 4.834030 5.829748 20 C 4.749061 4.804223 2.442711 4.686858 6.175454 21 C 4.906467 2.533748 3.624967 6.123705 5.439587 22 C 3.914446 4.586999 6.197628 4.757835 2.438891 23 C 5.074063 5.088469 2.797945 5.177822 6.532326 24 C 4.942240 5.582802 7.052457 5.333103 3.584987 25 C 5.643746 3.478775 4.235294 6.573623 6.148194 26 C 6.172395 6.711940 8.344798 6.612017 4.731269 27 C 5.224575 5.847260 7.072585 5.375644 4.124304 28 C 7.364727 7.843500 9.450377 7.687267 5.979220 29 C 6.587301 7.114811 8.343151 6.648637 5.509907 30 C 7.548363 8.024834 9.455172 7.708291 6.310055 31 C 8.922858 9.347731 10.754842 9.014311 7.720507 32 H 1.094245 2.814695 2.635136 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767853 1.089768 2.829550 4.236449 3.133508 35 H 2.167193 4.189390 3.538460 1.091014 2.749589 36 H 2.172195 4.240768 2.696818 1.092974 3.442986 37 H 2.164319 4.703356 4.012732 1.093103 2.717557 38 H 3.223275 2.409257 2.733543 3.788217 3.750411 39 H 3.766741 3.870756 2.131121 3.653090 4.950881 40 H 5.147800 5.092093 3.427726 5.607340 6.468998 41 H 5.633701 5.710888 3.427738 5.396272 7.033531 42 H 5.098080 2.873367 3.931645 6.400643 5.626444 43 H 4.948403 5.464093 7.199067 5.798121 3.498729 44 H 6.490805 4.461888 5.034047 7.289019 6.983631 45 H 6.359037 6.879047 8.609544 6.922034 4.861911 46 H 4.573178 5.258360 6.231659 4.612100 3.718024 47 H 8.303659 8.740469 10.432153 8.663689 6.875381 48 H 7.050525 7.552844 8.595001 6.975254 6.140498 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648124 6.824630 0.000000 19 C 1.385340 2.783735 8.007163 0.000000 20 C 2.759370 1.391798 8.159526 2.425654 0.000000 21 C 3.770295 4.299020 6.832946 4.530039 4.985255 22 C 6.664059 7.300773 1.373746 8.017093 8.567287 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924216 7.806559 1.470228 9.274906 9.174913 25 C 4.906906 4.337298 7.253853 5.578286 5.069973 26 C 9.134336 9.162813 2.510949 10.499930 10.528422 27 C 8.129789 7.592937 2.482733 9.429864 8.963026 28 C 10.331747 10.158934 3.780363 11.689534 11.537144 29 C 9.451432 8.762192 3.762700 10.734374 10.121743 30 C 10.479810 9.985239 4.273612 11.801962 11.358465 31 C 11.825698 11.203400 5.702208 13.133294 12.566736 32 H 2.738179 3.859481 4.307831 3.970263 4.827057 33 H 4.139901 4.491908 3.634731 5.471532 5.748345 34 H 2.893779 4.122798 4.799497 4.169900 5.117261 35 H 4.547218 3.840704 4.099329 5.565011 4.988869 36 H 3.346740 3.011413 5.347138 4.128565 3.849929 37 H 4.530112 4.637498 4.293212 5.492588 5.581310 38 H 4.023044 2.901094 4.936319 5.077996 4.221677 39 H 3.352811 1.084089 6.617865 3.867765 2.148219 40 H 2.152991 3.867117 8.657953 1.083438 3.411888 41 H 3.843448 2.165784 8.927989 3.401658 1.084156 42 H 3.699285 4.790510 7.109229 4.386681 5.355557 43 H 7.582529 8.339966 2.220426 8.924874 9.593250 44 H 5.794318 4.888787 7.956050 6.362377 5.527999 45 H 9.254827 9.552121 2.745107 10.623689 10.892624 46 H 7.371387 6.637308 2.671093 8.625692 7.994836 47 H 11.260843 11.187172 4.655543 12.627790 12.564464 48 H 9.793140 8.846779 4.630079 11.020856 10.172430 21 22 23 24 25 21 C 0.000000 22 C 6.881898 0.000000 23 C 5.063887 8.855660 0.000000 24 C 7.827625 2.538461 9.809947 0.000000 25 C 2.090980 7.665356 5.625298 7.948203 0.000000 26 C 8.869124 3.026383 11.110371 1.403718 9.062862 27 C 7.996371 3.776909 9.773107 1.403218 7.763388 28 C 9.908407 4.409871 12.216128 2.425840 9.888824 29 C 9.132454 4.958868 11.008134 2.426748 8.707942 30 C 10.032682 5.218559 12.175432 2.803578 9.731594 31 C 11.259283 6.623474 13.446252 4.232193 10.808433 32 H 4.945084 4.212171 4.845079 5.688501 6.036411 33 H 3.200936 3.826931 6.131359 4.664283 3.871316 34 H 2.646436 4.615833 5.108658 6.064882 4.137498 35 H 6.403974 4.873250 5.722722 4.902773 6.523934 36 H 6.147270 5.781243 4.315743 6.398492 6.582059 37 H 7.005556 4.632306 5.935096 5.352399 7.591966 38 H 3.674881 5.668576 5.125125 5.630432 3.138571 39 H 4.680247 7.284712 3.372950 7.430684 4.273571 40 H 5.044409 8.517361 2.162736 9.989484 6.329238 41 H 5.767365 9.439577 2.145524 9.846998 5.532920 42 H 1.081130 6.952293 5.157155 8.219135 3.150568 43 H 7.618039 1.080610 9.826926 2.948441 8.470726 44 H 3.136696 8.482495 6.216927 8.509223 1.081487 45 H 9.018231 2.729620 11.352678 2.165551 9.438690 46 H 7.395873 4.042903 8.870595 2.147512 7.057218 47 H 10.758813 5.069038 13.205099 3.408739 10.799448 48 H 9.461248 5.900691 11.162487 3.409931 8.811471 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808405 6.143532 8.076901 7.522888 8.394713 33 H 5.737274 4.985738 6.842647 6.223846 7.057546 34 H 7.087437 6.532005 8.309355 7.839610 8.647179 35 H 6.243209 4.689243 7.183883 5.876886 7.031752 36 H 7.694175 6.366654 8.754327 7.608173 8.721868 37 H 6.515646 5.540839 7.612566 6.793007 7.738448 38 H 6.950304 5.295642 7.808287 6.372826 7.561288 39 H 8.816584 7.037918 9.704898 8.114786 9.397446 40 H 11.155676 10.252749 12.394144 11.584679 12.596352 41 H 11.226100 9.504228 12.161900 10.585113 11.875156 42 H 9.192549 8.548006 10.311991 9.739928 10.566398 43 H 2.918969 4.322938 4.254898 5.323128 5.299482 44 H 9.622541 8.174589 10.336512 8.997657 10.053758 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375651 3.252960 0.000000 34 H 10.008995 2.605513 1.778923 0.000000 35 H 8.273433 3.059628 4.266720 4.747886 0.000000 36 H 10.001511 2.495853 4.718874 4.526873 1.776025 37 H 9.047398 2.476031 4.855841 4.878031 1.774296 38 H 8.729652 4.034592 2.598108 3.460081 3.490688 39 H 10.546901 4.319928 4.529529 4.581903 3.540350 40 H 13.954419 4.494532 6.149402 4.651210 6.434439 41 H 13.020481 5.807071 6.601173 6.116758 5.550736 42 H 11.839116 4.907538 3.584441 2.546365 6.838155 43 H 6.633718 5.144526 4.666041 5.396510 5.930010 44 H 11.033632 6.968098 4.765888 5.189771 7.119258 45 H 4.581221 6.840292 5.920886 7.093355 6.713327 46 H 4.596591 5.578240 4.518530 6.038789 3.823278 47 H 2.676191 8.953783 7.720524 9.141064 8.206130 48 H 2.676153 8.052309 6.726697 8.371828 6.088256 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822069 0.000000 39 H 3.174314 4.711904 2.413975 0.000000 40 H 4.929036 6.135526 6.056552 4.951112 0.000000 41 H 4.523034 6.289799 4.769808 2.498563 4.300578 42 H 6.410182 7.181040 4.505614 5.348158 4.682238 43 H 6.816213 5.593061 6.662757 8.345196 9.357190 44 H 7.267650 8.338409 3.663388 4.659116 7.148411 45 H 8.007995 6.736602 7.464752 9.317924 11.190503 46 H 5.532227 4.920530 4.403414 6.025992 9.500980 47 H 9.741798 8.530492 8.831858 10.759913 13.294364 48 H 7.851302 7.199929 6.471380 8.093535 11.928983 41 42 43 44 45 41 H 0.000000 42 H 6.227515 0.000000 43 H 10.484699 7.616161 0.000000 44 H 5.801612 4.167719 9.289870 0.000000 45 H 11.662306 9.219344 2.255151 10.080873 0.000000 46 H 8.488830 8.010683 4.795831 7.443697 4.298394 47 H 13.211266 11.115106 4.702438 11.253934 2.452105 48 H 10.531212 10.157233 6.345181 8.983287 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623743 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8707427224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1502. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3132 599. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 -0.000001601 -0.000000985 2 9 -0.000000070 -0.000000411 -0.000000407 3 9 -0.000000391 0.000001978 -0.000000066 4 8 -0.000000007 0.000000856 0.000000316 5 7 0.000000574 -0.000000228 0.000001316 6 7 -0.000000099 -0.000000357 -0.000000579 7 7 0.000000360 0.000000435 0.000001831 8 7 0.000000617 0.000000140 0.000002257 9 7 0.000000123 -0.000000520 0.000000053 10 6 0.000000017 0.000000128 0.000000004 11 6 -0.000000280 0.000000079 -0.000000828 12 6 0.000000203 -0.000000275 0.000000646 13 6 -0.000000155 0.000000770 0.000000009 14 6 -0.000000519 0.000000660 -0.000001353 15 6 -0.000000075 -0.000000522 -0.000000837 16 6 -0.000000138 0.000000374 -0.000000171 17 6 -0.000000280 0.000001581 0.000000135 18 6 0.000000065 -0.000001077 -0.000000700 19 6 -0.000000242 0.000000775 -0.000000226 20 6 -0.000000329 0.000001979 0.000000215 21 6 0.000000555 -0.000000335 0.000001709 22 6 0.000000077 -0.000001749 -0.000001037 23 6 -0.000000290 0.000001581 -0.000000074 24 6 -0.000000024 -0.000000960 -0.000000571 25 6 0.000000503 0.000000569 0.000002509 26 6 0.000000108 -0.000001583 -0.000000675 27 6 -0.000000026 -0.000000226 -0.000000237 28 6 0.000000163 -0.000001531 -0.000000476 29 6 -0.000000079 -0.000000075 -0.000000139 30 6 0.000000038 -0.000000744 -0.000000240 31 6 0.000000147 -0.000000632 -0.000000095 32 1 -0.000000240 -0.000000316 -0.000001048 33 1 0.000000293 -0.000000669 0.000000638 34 1 0.000000281 -0.000000835 0.000000366 35 1 -0.000000453 0.000001017 -0.000001130 36 1 -0.000000567 0.000001111 -0.000001291 37 1 -0.000000588 0.000000467 -0.000001880 38 1 0.000000092 0.000000838 0.000000892 39 1 -0.000000265 0.000001834 0.000000380 40 1 -0.000000213 0.000000466 -0.000000417 41 1 -0.000000404 0.000002609 0.000000341 42 1 0.000000554 -0.000000805 0.000001609 43 1 0.000000145 -0.000002323 -0.000001037 44 1 0.000000603 0.000000935 0.000002884 45 1 0.000000188 -0.000002191 -0.000000902 46 1 -0.000000103 0.000000288 -0.000000193 47 1 0.000000213 -0.000001988 -0.000000609 48 1 -0.000000051 0.000000484 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002884 RMS 0.000000897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000046 Search for a local minimum. Step number 105 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 105 DE= 5.73D-11 DEPred=-1.96D-11 R=-2.92D+00 Trust test=-2.92D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 0 Eigenvalues --- 0.00108 0.00210 0.00292 0.00341 0.00496 Eigenvalues --- 0.00621 0.00943 0.01237 0.01500 0.01554 Eigenvalues --- 0.01769 0.01839 0.01956 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02157 0.02168 0.02173 Eigenvalues --- 0.02184 0.02191 0.02201 0.02222 0.02232 Eigenvalues --- 0.02239 0.02263 0.02270 0.02285 0.02459 Eigenvalues --- 0.02499 0.02799 0.02943 0.04161 0.04619 Eigenvalues --- 0.04893 0.04938 0.05386 0.05467 0.05565 Eigenvalues --- 0.05616 0.05764 0.06360 0.06772 0.07262 Eigenvalues --- 0.07425 0.08518 0.08635 0.09564 0.12443 Eigenvalues --- 0.15142 0.15316 0.15780 0.15992 0.15997 Eigenvalues --- 0.16003 0.16004 0.16004 0.16005 0.16012 Eigenvalues --- 0.16017 0.16022 0.16046 0.16596 0.17731 Eigenvalues --- 0.18221 0.19921 0.20612 0.22040 0.22338 Eigenvalues --- 0.22960 0.23176 0.23413 0.23471 0.23529 Eigenvalues --- 0.23990 0.24220 0.24635 0.24819 0.24980 Eigenvalues --- 0.25046 0.25075 0.25241 0.25492 0.25800 Eigenvalues --- 0.26130 0.27466 0.28488 0.29706 0.30617 Eigenvalues --- 0.31656 0.32735 0.33749 0.34455 0.34479 Eigenvalues --- 0.34648 0.34755 0.34885 0.35012 0.35380 Eigenvalues --- 0.35417 0.35440 0.35460 0.35503 0.35554 Eigenvalues --- 0.35585 0.35726 0.35820 0.35882 0.35936 Eigenvalues --- 0.36084 0.41336 0.41789 0.42160 0.42258 Eigenvalues --- 0.43255 0.44181 0.45151 0.45204 0.46464 Eigenvalues --- 0.46552 0.47107 0.47211 0.47487 0.47745 Eigenvalues --- 0.47951 0.48138 0.48933 0.49622 0.51933 Eigenvalues --- 0.53521 0.54568 0.55191 0.56998 0.58442 Eigenvalues --- 0.61415 0.63558 1.25624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.26025489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43154 0.56846 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30696 0.00000 -0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 0.00000 2.55519 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 -0.00000 0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95216 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 -0.00000 0.00000 2.04304 R39 2.04206 -0.00000 -0.00000 0.00000 -0.00000 2.04206 R40 2.65264 0.00000 -0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 -0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 -0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 -0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 -0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 -0.00000 0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 -0.00000 0.00000 1.79345 A8 1.79177 -0.00000 -0.00000 0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 -0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 0.00000 -0.00000 0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 -0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 -0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 -0.00000 0.00000 -0.00000 1.92022 A19 1.89922 0.00000 -0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 -0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 -0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 -0.00000 0.00000 1.89205 A23 1.87689 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 -0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 -0.00000 0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 -0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 -0.00000 -0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 -0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 -0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -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 0.000034 0.000004 NO Predicted change in Energy=-2.518796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595305 2.560097 2 9 0 -3.572668 -1.272257 1.666714 3 9 0 -6.950207 -1.307320 -1.571071 4 8 0 -0.926174 0.488288 -1.189491 5 7 0 -2.337244 2.045232 0.855965 6 7 0 1.552297 -0.731094 0.280555 7 7 0 -2.056184 2.825216 -0.211348 8 7 0 -3.813785 3.660739 0.926656 9 7 0 8.536335 1.812213 -1.368958 10 6 0 -1.598768 -0.113590 -0.111400 11 6 0 -0.842050 -1.436832 0.230532 12 6 0 -1.565811 0.843143 1.104096 13 6 0 -3.049143 -0.441384 -0.492667 14 6 0 -0.675953 -2.318597 -1.010141 15 6 0 0.497081 -1.198521 0.876668 16 6 0 -3.964459 -0.998945 0.401761 17 6 0 -3.519976 -0.193049 -1.784363 18 6 0 2.634597 -0.650796 1.128935 19 6 0 -5.275868 -1.299030 0.071124 20 6 0 -4.827798 -0.476991 -2.166571 21 6 0 -3.386774 2.555512 1.518542 22 6 0 2.388949 -1.078351 2.411133 23 6 0 -5.685240 -1.026161 -1.225825 24 6 0 3.909276 -0.131163 0.612460 25 6 0 -2.971900 3.777370 -0.126797 26 6 0 5.071608 -0.109682 1.399192 27 6 0 3.974872 0.359423 -0.700568 28 6 0 6.261748 0.388714 0.895839 29 6 0 5.160110 0.859888 -1.215746 30 6 0 6.313198 0.878176 -0.418287 31 6 0 7.538594 1.392817 -0.942207 32 1 0 -1.464041 -1.965964 0.958899 33 1 0 -0.528803 1.131599 1.293857 34 1 0 -1.974404 0.369036 1.996210 35 1 0 -0.042107 -1.822165 -1.746420 36 1 0 -1.646868 -2.529393 -1.465642 37 1 0 -0.212388 -3.269219 -0.733915 38 1 0 -1.187106 1.430084 -1.201679 39 1 0 -2.826933 0.228609 -2.503490 40 1 0 -5.949625 -1.729866 0.802063 41 1 0 -5.179904 -0.279697 -3.172797 42 1 0 -3.793319 2.101913 2.411745 43 1 0 3.058311 -1.114286 3.258708 44 1 0 -3.024270 4.579915 -0.849842 45 1 0 5.054334 -0.489668 2.415216 46 1 0 3.078610 0.343177 -1.310247 47 1 0 7.153833 0.399529 1.512857 48 1 0 5.198807 1.237979 -2.231866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610428 4.273331 6.297522 0.000000 5 N 5.076681 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336625 8.720845 3.129017 4.813274 7 N 5.930682 4.755641 6.548142 2.773971 1.351490 8 N 7.158660 4.994024 6.384152 4.783390 2.189757 9 N 9.352238 12.859130 15.798903 9.556363 11.101320 10 C 3.861745 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673151 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916889 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231484 1.352149 3.591915 3.738332 3.481543 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261434 9.979455 4.399057 5.662356 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961507 3.835143 6.096330 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138959 5.874710 23 C 7.499629 3.590307 1.341039 4.994355 4.997637 24 C 3.978994 7.641533 11.139099 5.197338 6.619289 25 C 7.073815 5.392248 6.615658 4.016513 2.090195 26 C 4.702538 8.726205 12.441094 6.559896 7.734974 27 C 4.976473 8.076619 11.085719 4.927059 6.716216 28 C 6.077493 10.003440 13.546879 7.484968 8.757186 29 C 6.293999 9.440129 12.307836 6.097674 7.868121 30 C 6.766618 10.329663 13.491598 7.290767 8.821331 31 C 8.191202 11.720462 14.751663 8.516550 10.059385 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272556 3.896493 7.442484 2.595914 2.072904 34 H 3.416602 2.314489 6.347778 3.355846 2.059476 35 H 4.387105 4.941331 6.929478 2.535733 5.195846 36 H 4.784283 3.885969 5.443343 3.114813 5.176260 37 H 3.821652 4.587195 7.067396 3.851740 5.940212 38 H 5.206642 4.606651 6.390866 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570399 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869989 3.462481 6.119774 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183109 6.698338 44 H 8.006800 6.393881 7.112854 4.610724 3.131517 45 H 4.433281 8.694703 12.675490 7.051013 7.968212 46 H 4.908832 7.464009 10.167071 4.009231 6.076260 47 H 6.775795 10.857089 14.537809 8.520392 9.655071 48 H 7.117699 9.921642 12.430356 6.258113 8.184034 6 7 8 9 10 6 N 0.000000 7 N 5.090230 0.000000 8 N 6.964229 2.254399 0.000000 9 N 7.613547 10.703630 12.696943 0.000000 10 C 3.234834 2.975870 4.497713 10.392809 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588738 2.428883 3.608840 10.445499 1.547208 13 C 4.674939 3.425753 4.407558 11.835112 1.535057 14 C 3.025089 5.385343 7.024930 10.102405 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524584 4.317595 4.691575 12.934756 2.577534 17 C 5.502848 3.704995 4.720978 12.228994 2.548756 18 C 1.377523 5.990195 7.759631 6.865595 4.443917 19 C 6.854944 5.239806 5.241082 14.231326 3.867771 20 C 6.838026 4.733847 5.264702 13.582220 3.844791 21 C 6.060430 2.199029 1.324460 12.290268 3.602469 22 C 2.315154 6.471047 7.945852 7.773983 4.816205 23 C 7.398526 5.388164 5.486579 14.502760 4.332896 24 C 2.454675 6.708617 8.609467 5.395591 5.555432 25 C 6.400043 1.323738 1.353564 11.740711 4.126173 26 C 3.744736 7.874826 9.663828 4.833288 6.839285 27 C 2.832084 6.533997 8.614507 4.833662 5.624618 28 C 4.879700 8.737871 10.593558 3.511325 7.940690 29 C 4.217399 7.546272 9.641859 3.511309 6.917346 30 C 5.073885 8.595368 10.588075 2.592014 7.979786 31 C 6.468531 9.728601 11.726578 1.163399 9.297897 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971091 2.732558 4.162030 9.472621 2.161034 34 H 4.073252 3.303456 3.919512 11.130263 2.194551 35 H 2.800212 5.292552 7.171690 9.324207 2.831203 36 H 4.064202 5.514765 6.981144 11.070525 2.769908 37 H 3.253512 6.388646 7.984477 10.137277 3.502509 38 H 3.791047 1.918970 4.050318 9.732385 1.934193 39 H 5.277272 3.548287 4.951697 11.529043 2.710643 40 H 7.586063 6.077389 5.799652 15.069927 4.730404 41 H 7.579706 5.307381 5.847977 13.991610 4.714263 42 H 6.414321 3.228223 2.153102 12.899536 4.011330 43 H 3.359212 7.329326 8.687061 7.745220 5.835015 44 H 7.101379 2.103291 2.150387 11.898624 4.960478 45 H 4.108445 8.273255 9.903798 5.634089 7.126639 46 H 2.452416 5.808116 7.969634 5.652281 4.850127 47 H 5.845861 9.678908 11.457215 3.494545 8.916812 48 H 4.846292 7.696539 9.852556 3.494774 7.247768 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587005 6.197631 4.757831 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582791 7.052456 5.333107 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711951 8.344803 6.612007 4.731268 27 C 5.224578 5.847219 7.072574 5.375667 4.124305 28 C 7.364726 7.843505 9.450381 7.687262 5.979220 29 C 6.587303 7.114771 8.343140 6.648659 5.509908 30 C 7.548364 8.024816 9.455168 7.708299 6.310055 31 C 8.922859 9.347710 10.754838 9.014321 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788216 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931636 6.400640 5.626443 43 H 4.948404 5.464100 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034048 7.289016 6.983629 45 H 6.359033 6.879080 8.609555 6.922011 4.861908 46 H 4.573183 5.258295 6.231639 4.612141 3.718026 47 H 8.303657 8.740485 10.432161 8.663676 6.875380 48 H 7.050529 7.552788 8.594984 6.975288 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299013 6.832943 4.530033 4.985247 22 C 6.664059 7.300777 1.373746 8.017092 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806560 1.470228 9.274904 9.174915 25 C 4.906907 4.337297 7.253849 5.578287 5.069973 26 C 9.134340 9.162821 2.510949 10.499932 10.528429 27 C 8.129777 7.592930 2.482733 9.429856 8.963021 28 C 10.331748 10.158940 3.780363 11.689535 11.537150 29 C 9.451421 8.762186 3.762700 10.734366 10.121740 30 C 10.479804 9.985239 4.273612 11.801958 11.358467 31 C 11.825692 11.203400 5.702207 13.133291 12.566737 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748346 34 H 2.893780 4.122798 4.799491 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565016 4.988873 36 H 3.346744 3.011415 5.347139 4.128570 3.849931 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699276 4.790499 7.109227 4.386670 5.355545 43 H 7.582529 8.339970 2.220425 8.924873 9.593253 44 H 5.794320 4.888788 7.956046 6.362380 5.528000 45 H 9.254836 9.552132 2.745106 10.623696 10.892633 46 H 7.371369 6.637294 2.671093 8.625679 7.994826 47 H 11.260848 11.187181 4.655543 12.627794 12.564472 48 H 9.793124 8.846767 4.630079 11.020844 10.172423 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827614 2.538461 9.809947 0.000000 25 C 2.090980 7.665365 5.625299 7.948189 0.000000 26 C 8.869144 3.026384 11.110375 1.403718 9.062882 27 C 7.996317 3.776908 9.773102 1.403218 7.763326 28 C 9.908418 4.409871 12.216131 2.425840 9.888834 29 C 9.132398 4.958866 11.008129 2.426748 8.707876 30 C 10.032658 5.218558 12.175432 2.803577 9.731564 31 C 11.259254 6.623473 13.446251 4.232192 10.808398 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826939 6.131359 4.664270 3.871316 34 H 2.646437 4.615836 5.108658 6.064871 4.137499 35 H 6.403970 4.873247 5.722727 4.902778 6.523930 36 H 6.147267 5.781239 4.315747 6.398496 6.582058 37 H 7.005553 4.632298 5.935099 5.352405 7.591964 38 H 3.674878 5.668583 5.125128 5.630427 3.138569 39 H 4.680240 7.284717 3.372950 7.430686 4.273569 40 H 5.044404 8.517359 2.162736 9.989481 6.329240 41 H 5.767356 9.439580 2.145524 9.847001 5.532920 42 H 1.081130 6.952303 5.157143 8.219125 3.150568 43 H 7.618051 1.080610 9.826927 2.948440 8.470737 44 H 3.136696 8.482504 6.216929 8.509209 1.081487 45 H 9.018283 2.729623 11.352685 2.165551 9.438743 46 H 7.395787 4.042901 8.870586 2.147512 7.057118 47 H 10.758842 5.069039 13.205105 3.408739 10.799479 48 H 9.461166 5.900689 11.162479 3.409931 8.811373 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143536 8.076899 7.522891 8.394714 33 H 5.737288 4.985687 6.842651 6.223798 7.057524 34 H 7.087446 6.531968 8.309357 7.839572 8.647160 35 H 6.243200 4.689270 7.183878 5.876911 7.031762 36 H 7.694166 6.366676 8.754322 7.608195 8.721877 37 H 6.515630 5.540876 7.612556 6.793042 7.738461 38 H 6.950317 5.295607 7.808295 6.372792 7.561274 39 H 8.816594 7.037912 9.704907 8.114780 9.397447 40 H 11.155677 10.252740 12.394144 11.584671 12.596347 41 H 11.226107 9.504227 12.161907 10.585112 11.875159 42 H 9.192570 8.547957 10.312003 9.739877 10.566376 43 H 2.918971 4.322935 4.254899 5.323125 5.299480 44 H 9.622563 8.174523 10.336523 8.997586 10.053727 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375626 3.252962 0.000000 34 H 10.008974 2.605516 1.778923 0.000000 35 H 8.273445 3.059628 4.266717 4.747886 0.000000 36 H 10.001521 2.495852 4.718873 4.526875 1.776025 37 H 9.047413 2.476030 4.855839 4.878031 1.774296 38 H 8.729636 4.034592 2.598106 3.460081 3.490686 39 H 10.546902 4.319926 4.529530 4.581903 3.540352 40 H 13.954414 4.494530 6.149403 4.651211 6.434443 41 H 13.020485 5.807068 6.601174 6.116758 5.550741 42 H 11.839090 4.907537 3.584445 2.546366 6.838151 43 H 6.633716 5.144526 4.666050 5.396514 5.930007 44 H 11.033595 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840287 5.920926 7.093384 6.713305 46 H 4.596591 5.578246 4.518451 6.038732 3.823326 47 H 2.676191 8.953781 7.720543 9.141077 8.206118 48 H 2.676153 8.052315 6.726630 8.371777 6.088293 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410178 7.181037 4.505611 5.348150 4.682228 43 H 6.816210 5.593053 6.662765 8.345202 9.357187 44 H 7.267648 8.338407 3.663386 4.659115 7.148414 45 H 8.007974 6.736564 7.464781 9.317938 11.190508 46 H 5.532264 4.920593 4.403350 6.025977 9.500968 47 H 9.741786 8.530470 8.831875 10.759924 13.294366 48 H 7.851335 7.199981 6.471328 8.093523 11.928972 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484702 7.616174 0.000000 44 H 5.801613 4.167719 9.289881 0.000000 45 H 11.662316 9.219396 2.255157 10.080928 0.000000 46 H 8.488824 8.010605 4.795827 7.443592 4.298394 47 H 13.211275 11.115136 4.702439 11.253966 2.452106 48 H 10.531208 10.157157 6.345177 8.983180 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710899978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3400 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 2531 2037. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000012 -0.000001576 -0.000001054 2 9 -0.000000024 -0.000000400 -0.000000384 3 9 -0.000000388 0.000001976 -0.000000068 4 8 -0.000000070 0.000000821 0.000000315 5 7 0.000000297 -0.000000089 0.000001440 6 7 -0.000000139 -0.000000422 -0.000000660 7 7 0.000000439 0.000000455 0.000001695 8 7 0.000000636 -0.000000018 0.000002536 9 7 0.000000108 -0.000000554 0.000000061 10 6 -0.000000057 0.000000301 0.000000043 11 6 -0.000000233 0.000000011 -0.000000801 12 6 0.000000249 -0.000000427 0.000000580 13 6 -0.000000135 0.000000757 0.000000007 14 6 -0.000000482 0.000000677 -0.000001328 15 6 -0.000000076 -0.000000558 -0.000000808 16 6 -0.000000128 0.000000400 -0.000000258 17 6 -0.000000219 0.000001564 0.000000227 18 6 -0.000000016 -0.000001047 -0.000000730 19 6 -0.000000219 0.000000776 -0.000000244 20 6 -0.000000320 0.000001988 0.000000175 21 6 0.000000528 -0.000000322 0.000001743 22 6 0.000000060 -0.000001758 -0.000000894 23 6 -0.000000315 0.000001573 -0.000000022 24 6 0.000000061 -0.000000949 -0.000000547 25 6 0.000000596 0.000000537 0.000002367 26 6 0.000000118 -0.000001577 -0.000000661 27 6 -0.000000040 -0.000000223 -0.000000301 28 6 0.000000132 -0.000001468 -0.000000526 29 6 0.000000021 -0.000000110 -0.000000123 30 6 0.000000082 -0.000000737 -0.000000244 31 6 0.000000080 -0.000000637 -0.000000069 32 1 -0.000000214 -0.000000324 -0.000001024 33 1 0.000000299 -0.000000653 0.000000638 34 1 0.000000255 -0.000000824 0.000000353 35 1 -0.000000494 0.000000997 -0.000001088 36 1 -0.000000563 0.000001093 -0.000001329 37 1 -0.000000605 0.000000453 -0.000001906 38 1 0.000000077 0.000000877 0.000000872 39 1 -0.000000254 0.000001868 0.000000370 40 1 -0.000000198 0.000000466 -0.000000417 41 1 -0.000000403 0.000002615 0.000000325 42 1 0.000000586 -0.000000766 0.000001502 43 1 0.000000163 -0.000002334 -0.000001027 44 1 0.000000601 0.000000970 0.000002860 45 1 0.000000161 -0.000002154 -0.000000883 46 1 -0.000000108 0.000000261 -0.000000201 47 1 0.000000204 -0.000001967 -0.000000598 48 1 -0.000000065 0.000000456 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002860 RMS 0.000000895 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 0.000000019 Search for a local minimum. Step number 106 out of a maximum of 288 All quantities 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= -1.50D-11 DEPred=-2.52D-11 R= 5.96D-01 Trust test= 5.96D-01 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 Eigenvalues --- 0.00110 0.00223 0.00281 0.00336 0.00495 Eigenvalues --- 0.00622 0.00944 0.01249 0.01500 0.01551 Eigenvalues --- 0.01770 0.01838 0.01956 0.02035 0.02052 Eigenvalues --- 0.02118 0.02125 0.02157 0.02168 0.02174 Eigenvalues --- 0.02184 0.02190 0.02201 0.02222 0.02232 Eigenvalues --- 0.02239 0.02263 0.02270 0.02284 0.02459 Eigenvalues --- 0.02499 0.02803 0.02945 0.04170 0.04606 Eigenvalues --- 0.04882 0.04940 0.05395 0.05463 0.05562 Eigenvalues --- 0.05615 0.05765 0.06374 0.06787 0.07265 Eigenvalues --- 0.07434 0.08521 0.08630 0.09561 0.12407 Eigenvalues --- 0.15083 0.15329 0.15782 0.15993 0.15997 Eigenvalues --- 0.16003 0.16003 0.16004 0.16005 0.16013 Eigenvalues --- 0.16017 0.16022 0.16037 0.16608 0.17738 Eigenvalues --- 0.18167 0.19928 0.20648 0.22037 0.22327 Eigenvalues --- 0.22957 0.23154 0.23397 0.23495 0.23543 Eigenvalues --- 0.23989 0.24219 0.24655 0.24808 0.24974 Eigenvalues --- 0.25042 0.25062 0.25232 0.25488 0.25800 Eigenvalues --- 0.26094 0.27452 0.28468 0.29696 0.30592 Eigenvalues --- 0.31654 0.32741 0.33748 0.34453 0.34479 Eigenvalues --- 0.34644 0.34743 0.34876 0.35000 0.35384 Eigenvalues --- 0.35418 0.35440 0.35461 0.35503 0.35556 Eigenvalues --- 0.35585 0.35722 0.35820 0.35884 0.35939 Eigenvalues --- 0.36074 0.41334 0.41790 0.42152 0.42259 Eigenvalues --- 0.43240 0.44187 0.45150 0.45202 0.46448 Eigenvalues --- 0.46555 0.47100 0.47214 0.47496 0.47755 Eigenvalues --- 0.47950 0.48138 0.48943 0.49660 0.51951 Eigenvalues --- 0.53532 0.54563 0.55199 0.56998 0.58445 Eigenvalues --- 0.61425 0.63581 1.25624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-6.42549987D-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: 0.71722 0.28278 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 -0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 0.00000 -0.00000 3.23538 R3 2.55519 0.00000 -0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 -0.00000 0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 -0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 -0.00000 0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 0.00000 2.95215 R17 2.92380 0.00000 -0.00000 0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 0.00000 -0.00000 2.89342 R20 2.84563 0.00000 -0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 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-0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 -0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.154612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595300 2.560097 2 9 0 -3.572668 -1.272261 1.666711 3 9 0 -6.950205 -1.307320 -1.571076 4 8 0 -0.926175 0.488293 -1.189488 5 7 0 -2.337247 2.045231 0.855970 6 7 0 1.552298 -0.731093 0.280554 7 7 0 -2.056188 2.825218 -0.211341 8 7 0 -3.813791 3.660736 0.926665 9 7 0 8.536339 1.812202 -1.368963 10 6 0 -1.598768 -0.113588 -0.111400 11 6 0 -0.842049 -1.436830 0.230530 12 6 0 -1.565814 0.843142 1.104099 13 6 0 -3.049142 -0.441383 -0.492668 14 6 0 -0.675951 -2.318593 -1.010145 15 6 0 0.497082 -1.198519 0.876667 16 6 0 -3.964459 -0.998947 0.401759 17 6 0 -3.519976 -0.193046 -1.784363 18 6 0 2.634597 -0.650794 1.128934 19 6 0 -5.275868 -1.299033 0.071120 20 6 0 -4.827797 -0.476988 -2.166573 21 6 0 -3.386778 2.555508 1.518549 22 6 0 2.388949 -1.078347 2.411133 23 6 0 -5.685239 -1.026160 -1.225828 24 6 0 3.909277 -0.131163 0.612459 25 6 0 -2.971905 3.777371 -0.126788 26 6 0 5.071605 -0.109667 1.399196 27 6 0 3.974878 0.359406 -0.700575 28 6 0 6.261746 0.388726 0.895843 29 6 0 5.160117 0.859868 -1.215754 30 6 0 6.313201 0.878171 -0.418290 31 6 0 7.538597 1.392809 -0.942211 32 1 0 -1.464040 -1.965964 0.958896 33 1 0 -0.528806 1.131599 1.293861 34 1 0 -1.974406 0.369033 1.996212 35 1 0 -0.042106 -1.822159 -1.746422 36 1 0 -1.646866 -2.529389 -1.465645 37 1 0 -0.212386 -3.269215 -0.733920 38 1 0 -1.187108 1.430089 -1.201675 39 1 0 -2.826933 0.228615 -2.503489 40 1 0 -5.949624 -1.729870 0.802057 41 1 0 -5.179903 -0.279692 -3.172799 42 1 0 -3.793323 2.101906 2.411750 43 1 0 3.058310 -1.114282 3.258708 44 1 0 -3.024276 4.579917 -0.849831 45 1 0 5.054327 -0.489638 2.415226 46 1 0 3.078619 0.343148 -1.310259 47 1 0 7.153828 0.399554 1.512865 48 1 0 5.198817 1.237945 -2.231879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610426 4.273331 6.297522 0.000000 5 N 5.076677 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129018 4.813277 7 N 5.930678 4.755641 6.548141 2.773972 1.351490 8 N 7.158656 4.994023 6.384152 4.783391 2.189757 9 N 9.352238 12.859133 15.798903 9.556365 11.101329 10 C 3.861743 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673147 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916996 14 C 3.916890 4.080605 6.379936 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231484 1.352149 3.591915 3.738332 3.481543 17 C 6.260152 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261435 9.979455 4.399057 5.662357 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406452 4.111189 2.355565 4.136317 4.658346 21 C 5.961503 3.835143 6.096330 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138957 5.874708 23 C 7.499629 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641535 11.139099 5.197339 6.619294 25 C 7.073811 5.392247 6.615657 4.016513 2.090194 26 C 4.702538 8.726204 12.441094 6.559893 7.734970 27 C 4.976473 8.076623 11.085720 4.927065 6.716231 28 C 6.077493 10.003440 13.546879 7.484966 8.757184 29 C 6.293999 9.440133 12.307837 6.097680 7.868137 30 C 6.766618 10.329666 13.491598 7.290769 8.821339 31 C 8.191202 11.720464 14.751663 8.516552 10.059394 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272552 3.896493 7.442484 2.595914 2.072904 34 H 3.416599 2.314489 6.347778 3.355846 2.059476 35 H 4.387106 4.941330 6.929477 2.535733 5.195846 36 H 4.784285 3.885968 5.443342 3.114814 5.176260 37 H 3.821655 4.587195 7.067395 3.851740 5.940212 38 H 5.206639 4.606651 6.390865 0.977350 2.436211 39 H 6.469804 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869985 3.462481 6.119774 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183107 6.698336 44 H 8.006796 6.393880 7.112853 4.610725 3.131517 45 H 4.433281 8.694701 12.675488 7.051008 7.968199 46 H 4.908832 7.464015 10.167074 4.009242 6.076285 47 H 6.775795 10.857088 14.537808 8.520389 9.655065 48 H 7.117699 9.921648 12.430358 6.258121 8.184057 6 7 8 9 10 6 N 0.000000 7 N 5.090234 0.000000 8 N 6.964232 2.254399 0.000000 9 N 7.613546 10.703640 12.696956 0.000000 10 C 3.234835 2.975870 4.497713 10.392812 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588741 2.428883 3.608839 10.445506 1.547208 13 C 4.674939 3.425752 4.407558 11.835114 1.535057 14 C 3.025087 5.385344 7.024930 10.102401 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317595 4.691575 12.934758 2.577534 17 C 5.502848 3.704995 4.720978 12.228994 2.548756 18 C 1.377523 5.990197 7.759633 6.865595 4.443917 19 C 6.854945 5.239806 5.241081 14.231328 3.867771 20 C 6.838027 4.733847 5.264702 13.582220 3.844791 21 C 6.060433 2.199029 1.324460 12.290278 3.602469 22 C 2.315154 6.471045 7.945850 7.773983 4.816204 23 C 7.398527 5.388164 5.486579 14.502761 4.332895 24 C 2.454675 6.708621 8.609471 5.395591 5.555434 25 C 6.400046 1.323738 1.353564 11.740723 4.126173 26 C 3.744736 7.874821 9.663823 4.833288 6.839283 27 C 2.832084 6.534014 8.614526 4.833662 5.624623 28 C 4.879700 8.737870 10.593556 3.511325 7.940689 29 C 4.217399 7.546290 9.641879 3.511309 6.917351 30 C 5.073885 8.595376 10.588084 2.592014 7.979788 31 C 6.468531 9.728610 11.726589 1.163399 9.297899 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971095 2.732558 4.162030 9.472629 2.161034 34 H 4.073255 3.303456 3.919512 11.130270 2.194551 35 H 2.800211 5.292552 7.171690 9.324204 2.831203 36 H 4.064201 5.514765 6.981143 11.070521 2.769908 37 H 3.253510 6.388646 7.984477 10.137271 3.502509 38 H 3.791049 1.918970 4.050319 9.732390 1.934193 39 H 5.277272 3.548286 4.951697 11.529044 2.710643 40 H 7.586064 6.077388 5.799651 15.069929 4.730404 41 H 7.579706 5.307381 5.847978 13.991610 4.714263 42 H 6.414324 3.228223 2.153102 12.899546 4.011330 43 H 3.359212 7.329323 8.687059 7.745221 5.835014 44 H 7.101382 2.103291 2.150387 11.898637 4.960478 45 H 4.108446 8.273242 9.903783 5.634089 7.126635 46 H 2.452414 5.808143 7.969663 5.652281 4.850137 47 H 5.845861 9.678901 11.457207 3.494545 8.916810 48 H 4.846291 7.696565 9.852585 3.494774 7.247776 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587004 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582794 7.052456 5.333105 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172394 6.711948 8.344802 6.612010 4.731268 27 C 5.224577 5.847231 7.072578 5.375660 4.124305 28 C 7.364727 7.843504 9.450380 7.687263 5.979220 29 C 6.587302 7.114783 8.343143 6.648652 5.509907 30 C 7.548364 8.024822 9.455169 7.708296 6.310055 31 C 8.922859 9.347717 10.754840 9.014318 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870757 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931637 6.400639 5.626443 43 H 4.948404 5.464098 7.199069 5.798118 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359034 6.879071 8.609552 6.922018 4.861909 46 H 4.573182 5.258314 6.231645 4.612129 3.718026 47 H 8.303658 8.740481 10.432159 8.663680 6.875380 48 H 7.050528 7.552804 8.594989 6.975278 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299013 6.832944 4.530032 4.985247 22 C 6.664059 7.300776 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174915 25 C 4.906907 4.337297 7.253850 5.578286 5.069972 26 C 9.134339 9.162819 2.510949 10.499932 10.528427 27 C 8.129781 7.592933 2.482733 9.429859 8.963023 28 C 10.331748 10.158939 3.780363 11.689535 11.537149 29 C 9.451424 8.762188 3.762700 10.734369 10.121741 30 C 10.479806 9.985240 4.273612 11.801959 11.358467 31 C 11.825694 11.203401 5.702207 13.133292 12.566738 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634727 5.471532 5.748345 34 H 2.893780 4.122798 4.799493 4.169901 5.117262 35 H 4.547220 3.840707 4.099330 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699276 4.790500 7.109229 4.386670 5.355546 43 H 7.582529 8.339969 2.220425 8.924873 9.593252 44 H 5.794320 4.888787 7.956047 6.362379 5.528000 45 H 9.254834 9.552130 2.745106 10.623694 10.892631 46 H 7.371375 6.637298 2.671093 8.625683 7.994830 47 H 11.260847 11.187179 4.655543 12.627793 12.564470 48 H 9.793129 8.846771 4.630079 11.020848 10.172426 21 22 23 24 25 21 C 0.000000 22 C 6.881906 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827619 2.538461 9.809947 0.000000 25 C 2.090980 7.665363 5.625298 7.948194 0.000000 26 C 8.869140 3.026384 11.110374 1.403718 9.062877 27 C 7.996334 3.776908 9.773104 1.403218 7.763345 28 C 9.908416 4.409871 12.216131 2.425840 9.888832 29 C 9.132415 4.958867 11.008131 2.426748 8.707896 30 C 10.032666 5.218558 12.175433 2.803578 9.731574 31 C 11.259264 6.623474 13.446252 4.232192 10.808409 32 H 4.945082 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826937 6.131359 4.664274 3.871316 34 H 2.646437 4.615835 5.108658 6.064874 4.137499 35 H 6.403970 4.873248 5.722726 4.902776 6.523931 36 H 6.147267 5.781240 4.315746 6.398495 6.582058 37 H 7.005553 4.632300 5.935098 5.352402 7.591964 38 H 3.674879 5.668581 5.125127 5.630428 3.138569 39 H 4.680240 7.284716 3.372950 7.430686 4.273569 40 H 5.044404 8.517359 2.162736 9.989482 6.329239 41 H 5.767356 9.439579 2.145524 9.847001 5.532919 42 H 1.081130 6.952301 5.157143 8.219130 3.150568 43 H 7.618049 1.080610 9.826926 2.948440 8.470734 44 H 3.136696 8.482502 6.216929 8.509214 1.081487 45 H 9.018270 2.729622 11.352683 2.165551 9.438729 46 H 7.395812 4.042901 8.870589 2.147512 7.057147 47 H 10.758836 5.069039 13.205103 3.408739 10.799472 48 H 9.461191 5.900689 11.162482 3.409931 8.811402 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143535 8.076900 7.522890 8.394713 33 H 5.737284 4.985702 6.842650 6.223812 7.057530 34 H 7.087443 6.531978 8.309356 7.839583 8.647166 35 H 6.243202 4.689262 7.183880 5.876904 7.031759 36 H 7.694168 6.366669 8.754323 7.608188 8.721874 37 H 6.515634 5.540865 7.612558 6.793031 7.738457 38 H 6.950314 5.295617 7.808293 6.372802 7.561278 39 H 8.816592 7.037914 9.704905 8.114783 9.397448 40 H 11.155677 10.252743 12.394144 11.584673 12.596349 41 H 11.226106 9.504228 12.161906 10.585113 11.875159 42 H 9.192566 8.547972 10.312001 9.739893 10.566384 43 H 2.918970 4.322936 4.254899 5.323126 5.299480 44 H 9.622557 8.174543 10.336520 8.997607 10.053737 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375633 3.252962 0.000000 34 H 10.008980 2.605515 1.778923 0.000000 35 H 8.273441 3.059628 4.266718 4.747886 0.000000 36 H 10.001518 2.495852 4.718874 4.526875 1.776025 37 H 9.047408 2.476030 4.855839 4.878031 1.774296 38 H 8.729641 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319927 4.529529 4.581903 3.540351 40 H 13.954416 4.494531 6.149403 4.651211 6.434442 41 H 13.020485 5.807069 6.601174 6.116758 5.550740 42 H 11.839100 4.907536 3.584445 2.546366 6.838151 43 H 6.633716 5.144526 4.666048 5.396513 5.930008 44 H 11.033606 6.968098 4.765888 5.189772 7.119255 45 H 4.581221 6.840288 5.920915 7.093376 6.713312 46 H 4.596591 5.578244 4.518474 6.038749 3.823312 47 H 2.676191 8.953781 7.720538 9.141073 8.206121 48 H 2.676153 8.052313 6.726650 8.371792 6.088282 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929040 6.135529 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410177 7.181037 4.505612 5.348150 4.682228 43 H 6.816210 5.593055 6.662763 8.345201 9.357188 44 H 7.267649 8.338407 3.663386 4.659115 7.148414 45 H 8.007980 6.736574 7.464772 9.317935 11.190507 46 H 5.532253 4.920574 4.403368 6.025982 9.500972 47 H 9.741789 8.530476 8.831871 10.759922 13.294366 48 H 7.851325 7.199965 6.471343 8.093528 11.928976 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484702 7.616172 0.000000 44 H 5.801613 4.167719 9.289878 0.000000 45 H 11.662314 9.219383 2.255155 10.080913 0.000000 46 H 8.488826 8.010628 4.795828 7.443623 4.298394 47 H 13.211273 11.115130 4.702439 11.253958 2.452105 48 H 10.531210 10.157180 6.345178 8.983212 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709916577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3567. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3518 2981. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2966. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001588 -0.000001040 2 9 -0.000000029 -0.000000402 -0.000000365 3 9 -0.000000404 0.000001974 -0.000000074 4 8 -0.000000070 0.000000817 0.000000325 5 7 0.000000140 -0.000000094 0.000001607 6 7 -0.000000179 -0.000000417 -0.000000644 7 7 0.000000528 0.000000492 0.000001573 8 7 0.000000662 -0.000000171 0.000002647 9 7 0.000000028 -0.000000579 0.000000096 10 6 -0.000000093 0.000000279 0.000000035 11 6 -0.000000247 0.000000010 -0.000000806 12 6 0.000000298 -0.000000490 0.000000565 13 6 -0.000000158 0.000000756 0.000000014 14 6 -0.000000484 0.000000693 -0.000001320 15 6 -0.000000015 -0.000000544 -0.000000838 16 6 -0.000000126 0.000000428 -0.000000336 17 6 -0.000000176 0.000001555 0.000000285 18 6 -0.000000054 -0.000001052 -0.000000791 19 6 -0.000000198 0.000000779 -0.000000222 20 6 -0.000000315 0.000001995 0.000000153 21 6 0.000000509 -0.000000255 0.000001725 22 6 0.000000057 -0.000001778 -0.000000852 23 6 -0.000000321 0.000001563 0.000000012 24 6 0.000000114 -0.000000945 -0.000000524 25 6 0.000000579 0.000000600 0.000002317 26 6 0.000000110 -0.000001600 -0.000000665 27 6 -0.000000081 -0.000000216 -0.000000292 28 6 0.000000099 -0.000001538 -0.000000421 29 6 -0.000000072 -0.000000089 -0.000000177 30 6 -0.000000013 -0.000000776 -0.000000195 31 6 0.000000365 -0.000000522 -0.000000192 32 1 -0.000000208 -0.000000320 -0.000001028 33 1 0.000000303 -0.000000639 0.000000639 34 1 0.000000258 -0.000000810 0.000000345 35 1 -0.000000497 0.000000991 -0.000001086 36 1 -0.000000554 0.000001092 -0.000001325 37 1 -0.000000603 0.000000450 -0.000001908 38 1 0.000000075 0.000000876 0.000000875 39 1 -0.000000257 0.000001864 0.000000360 40 1 -0.000000200 0.000000471 -0.000000420 41 1 -0.000000409 0.000002615 0.000000313 42 1 0.000000622 -0.000000740 0.000001437 43 1 0.000000169 -0.000002332 -0.000001019 44 1 0.000000604 0.000000971 0.000002851 45 1 0.000000170 -0.000002177 -0.000000909 46 1 -0.000000114 0.000000285 -0.000000191 47 1 0.000000236 -0.000001985 -0.000000609 48 1 -0.000000060 0.000000496 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002851 RMS 0.000000899 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 0.000000040 Search for a local minimum. Step number 107 out of a maximum of 288 All quantities 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= 9.09D-12 DEPred=-3.15D-12 R=-2.88D+00 Trust test=-2.88D+00 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00107 0.00210 0.00293 0.00339 0.00497 Eigenvalues --- 0.00618 0.00945 0.01242 0.01501 0.01555 Eigenvalues --- 0.01769 0.01839 0.01956 0.02035 0.02053 Eigenvalues --- 0.02118 0.02125 0.02157 0.02168 0.02173 Eigenvalues --- 0.02184 0.02191 0.02201 0.02223 0.02232 Eigenvalues --- 0.02239 0.02263 0.02270 0.02285 0.02459 Eigenvalues --- 0.02499 0.02799 0.02949 0.04169 0.04617 Eigenvalues --- 0.04892 0.04938 0.05388 0.05468 0.05565 Eigenvalues --- 0.05611 0.05763 0.06362 0.06772 0.07262 Eigenvalues --- 0.07428 0.08514 0.08631 0.09553 0.12433 Eigenvalues --- 0.15134 0.15299 0.15784 0.15992 0.15997 Eigenvalues --- 0.16003 0.16004 0.16004 0.16005 0.16012 Eigenvalues --- 0.16017 0.16023 0.16045 0.16611 0.17738 Eigenvalues --- 0.18198 0.19931 0.20640 0.22039 0.22340 Eigenvalues --- 0.22958 0.23173 0.23403 0.23495 0.23535 Eigenvalues --- 0.23989 0.24218 0.24654 0.24818 0.24970 Eigenvalues --- 0.25044 0.25059 0.25239 0.25495 0.25800 Eigenvalues --- 0.26140 0.27463 0.28483 0.29714 0.30571 Eigenvalues --- 0.31634 0.32727 0.33746 0.34455 0.34480 Eigenvalues --- 0.34648 0.34747 0.34898 0.35015 0.35382 Eigenvalues --- 0.35417 0.35441 0.35460 0.35503 0.35555 Eigenvalues --- 0.35585 0.35727 0.35820 0.35887 0.35938 Eigenvalues --- 0.36082 0.41337 0.41781 0.42157 0.42261 Eigenvalues --- 0.43236 0.44169 0.45154 0.45205 0.46434 Eigenvalues --- 0.46555 0.47096 0.47220 0.47493 0.47745 Eigenvalues --- 0.47949 0.48138 0.48934 0.49689 0.51999 Eigenvalues --- 0.53518 0.54565 0.55213 0.56999 0.58447 Eigenvalues --- 0.61442 0.63592 1.25624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.29289221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07372933D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 -0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 -0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87689 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 -0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10868 -0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 -0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 -0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07414 A74 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 -0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 -0.00000 -0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00001 -0.00001 3.13416 D5 -2.80321 -0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 -0.00001 -0.00001 -0.72353 D7 1.39832 0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 -0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 0.00000 0.00000 0.00001 0.00001 -0.98616 D11 1.10083 0.00000 0.00000 0.00001 0.00001 1.10084 D12 -3.12433 0.00000 0.00000 0.00001 0.00001 -3.12432 D13 2.11781 0.00000 0.00000 0.00001 0.00001 2.11782 D14 -2.07837 0.00000 0.00000 0.00001 0.00001 -2.07836 D15 -0.02035 -0.00000 0.00000 0.00001 0.00001 -0.02034 D16 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D17 -3.13893 -0.00000 0.00000 0.00000 0.00000 -3.13893 D18 -3.11163 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D19 0.03714 0.00000 0.00000 -0.00000 -0.00000 0.03713 D20 -0.00776 0.00000 0.00000 0.00000 0.00000 -0.00776 D21 -3.11987 0.00000 0.00000 0.00000 0.00000 -3.11986 D22 0.00455 0.00000 0.00000 -0.00000 -0.00000 0.00455 D23 -3.13389 -0.00000 0.00000 0.00000 0.00000 -3.13388 D24 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D25 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D26 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D29 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D30 -0.92512 0.00000 0.00000 0.00001 0.00001 -0.92511 D31 1.24543 0.00000 0.00000 0.00001 0.00001 1.24544 D32 -2.98993 0.00000 0.00000 0.00001 0.00001 -2.98993 D33 -2.99522 0.00000 0.00000 0.00001 0.00001 -2.99522 D34 -0.82468 0.00000 0.00000 0.00001 0.00001 -0.82467 D35 1.22314 0.00000 0.00000 0.00001 0.00001 1.22315 D36 1.17134 0.00000 0.00000 0.00000 0.00000 1.17135 D37 -2.94130 -0.00000 0.00000 0.00000 0.00000 -2.94129 D38 -0.89348 0.00000 0.00000 0.00000 0.00000 -0.89347 D39 1.15900 0.00000 0.00000 0.00000 0.00000 1.15900 D40 -0.92547 0.00000 0.00000 0.00000 0.00000 -0.92547 D41 -3.02598 -0.00000 0.00000 0.00000 0.00000 -3.02598 D42 -3.07281 0.00000 0.00000 0.00000 0.00000 -3.07281 D43 1.12590 0.00000 0.00000 0.00000 0.00000 1.12590 D44 -0.97461 -0.00000 0.00000 0.00000 0.00000 -0.97461 D45 -0.96650 0.00000 0.00000 0.00000 0.00000 -0.96650 D46 -3.05097 0.00000 0.00000 0.00000 0.00000 -3.05097 D47 1.13171 -0.00000 0.00000 0.00000 0.00000 1.13171 D48 -3.09828 0.00000 0.00000 0.00000 0.00000 -3.09827 D49 0.04798 0.00000 0.00000 0.00000 0.00000 0.04798 D50 1.12400 0.00000 0.00000 0.00000 0.00000 1.12401 D51 -2.01293 0.00000 0.00000 0.00000 0.00000 -2.01292 D52 -0.98887 -0.00000 0.00000 0.00000 0.00000 -0.98887 D53 2.15738 -0.00000 0.00000 0.00000 0.00000 2.15738 D54 1.12337 0.00000 0.00000 -0.00000 -0.00000 1.12337 D55 -0.97954 0.00000 0.00000 0.00000 0.00000 -0.97954 D56 -3.06759 0.00000 0.00000 -0.00000 -0.00000 -3.06759 D57 -1.07617 -0.00000 0.00000 -0.00000 -0.00000 -1.07617 D58 3.10410 -0.00000 0.00000 -0.00000 -0.00000 3.10410 D59 1.01605 -0.00000 0.00000 -0.00000 -0.00000 1.01605 D60 -3.12209 0.00000 0.00000 -0.00000 -0.00000 -3.12209 D61 1.05818 0.00000 0.00000 -0.00000 -0.00000 1.05818 D62 -1.02986 0.00000 0.00000 -0.00000 -0.00000 -1.02986 D63 1.92776 0.00000 0.00000 0.00002 0.00002 1.92778 D64 -1.24532 0.00000 0.00000 0.00002 0.00002 -1.24530 D65 -2.17288 0.00000 0.00000 0.00002 0.00002 -2.17286 D66 0.93723 0.00000 0.00000 0.00002 0.00002 0.93725 D67 -0.10993 0.00000 0.00000 0.00002 0.00002 -0.10991 D68 3.00018 0.00000 0.00000 0.00002 0.00002 3.00020 D69 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D70 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D71 3.13491 0.00000 0.00000 -0.00000 -0.00000 3.13491 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D74 0.00837 0.00000 0.00000 -0.00000 -0.00000 0.00837 D75 0.00433 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 -3.12887 0.00000 0.00000 0.00000 0.00000 -3.12887 D77 -3.13788 -0.00000 0.00000 0.00000 0.00000 -3.13788 D78 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00366 D79 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D80 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D81 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D83 3.13217 -0.00000 0.00000 0.00000 0.00000 3.13217 D84 -0.00792 -0.00000 0.00000 0.00000 0.00000 -0.00792 D85 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D86 -3.13714 0.00000 0.00000 0.00001 0.00001 -3.13713 D87 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D88 0.00102 0.00000 0.00000 0.00001 0.00001 0.00103 D89 -3.06418 0.00000 0.00000 0.00008 0.00008 -3.06410 D90 0.07827 0.00000 0.00000 0.00008 0.00008 0.07835 D91 0.08098 0.00000 0.00000 0.00009 0.00009 0.08107 D92 -3.05976 0.00000 0.00000 0.00009 0.00009 -3.05967 D93 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D95 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D96 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D97 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00235 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D101 -3.13727 -0.00000 0.00000 0.00000 0.00000 -3.13726 D102 0.00979 0.00000 0.00000 0.00001 0.00001 0.00980 D103 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00348 D104 -3.13265 0.00000 0.00000 0.00001 0.00001 -3.13264 D105 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D106 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D108 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 -0.00001 -0.00001 3.13436 D112 -0.00453 -0.00000 0.00000 -0.00001 -0.00001 -0.00454 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000404 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.279369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763584 -1.595322 2.560099 2 9 0 -3.572669 -1.272229 1.666729 3 9 0 -6.950214 -1.307325 -1.571050 4 8 0 -0.926173 0.488264 -1.189507 5 7 0 -2.337229 2.045238 0.855936 6 7 0 1.552292 -0.731096 0.280561 7 7 0 -2.056175 2.825206 -0.211391 8 7 0 -3.813757 3.660758 0.926623 9 7 0 8.536318 1.812260 -1.368935 10 6 0 -1.598766 -0.113598 -0.111407 11 6 0 -0.842053 -1.436839 0.230539 12 6 0 -1.565800 0.843148 1.104077 13 6 0 -3.049143 -0.441390 -0.492666 14 6 0 -0.675959 -2.318618 -1.010125 15 6 0 0.497079 -1.198528 0.876673 16 6 0 -3.964461 -0.998934 0.401773 17 6 0 -3.519978 -0.193073 -1.784364 18 6 0 2.634594 -0.650803 1.128938 19 6 0 -5.275872 -1.299018 0.071143 20 6 0 -4.827802 -0.477015 -2.166566 21 6 0 -3.386746 2.555536 1.518519 22 6 0 2.388950 -1.078366 2.411134 23 6 0 -5.685245 -1.026166 -1.225810 24 6 0 3.909271 -0.131163 0.612465 25 6 0 -2.971884 3.777368 -0.126842 26 6 0 5.071624 -0.109766 1.399167 27 6 0 3.974843 0.359516 -0.700530 28 6 0 6.261762 0.388642 0.895819 29 6 0 5.160077 0.859995 -1.215702 30 6 0 6.313187 0.878200 -0.418273 31 6 0 7.538579 1.392854 -0.942188 32 1 0 -1.464047 -1.965961 0.958911 33 1 0 -0.528790 1.131602 1.293830 34 1 0 -1.974391 0.369055 1.996199 35 1 0 -0.042111 -1.822195 -1.746408 36 1 0 -1.646874 -2.529415 -1.465625 37 1 0 -0.212398 -3.269239 -0.733889 38 1 0 -1.187104 1.430060 -1.201708 39 1 0 -2.826935 0.228571 -2.503500 40 1 0 -5.949629 -1.729839 0.802089 41 1 0 -5.179909 -0.279735 -3.172794 42 1 0 -3.793284 2.101952 2.411733 43 1 0 3.058313 -1.114299 3.258708 44 1 0 -3.024256 4.579903 -0.849898 45 1 0 5.054370 -0.489832 2.415161 46 1 0 3.078564 0.343333 -1.310187 47 1 0 7.153865 0.399392 1.512813 48 1 0 5.198755 1.238159 -2.231796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439097 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610440 4.273331 6.297522 0.000000 5 N 5.076700 3.631706 6.197546 2.932420 0.000000 6 N 2.562273 5.336620 8.720843 3.129014 4.813259 7 N 5.930705 4.755634 6.548137 2.773971 1.351491 8 N 7.158678 4.994021 6.384166 4.783395 2.189757 9 N 9.352236 12.859117 15.798903 9.556354 11.101277 10 C 3.861754 2.898359 5.673934 1.406030 2.478236 11 C 2.833732 3.089660 6.369625 2.393664 3.840773 12 C 3.673168 2.969666 6.385354 2.407404 1.449723 13 C 5.018747 2.372205 4.138974 2.420093 2.916997 14 C 3.916879 4.080614 6.379939 2.823716 5.028444 15 C 1.749970 4.146379 7.839984 3.023246 4.307638 16 C 5.231487 1.352149 3.591915 3.738331 3.481542 17 C 6.260157 3.616268 3.612973 2.746980 3.657885 18 C 2.537916 6.261429 9.979454 4.399059 5.662348 19 C 6.538939 2.333991 2.345268 4.868624 4.520573 20 C 7.406454 4.111189 2.355565 4.136316 4.658351 21 C 5.961522 3.835143 6.096346 4.202552 1.341979 22 C 1.712090 6.011042 10.155304 5.138968 5.874718 23 C 7.499629 3.590307 1.341039 4.994355 4.997640 24 C 3.978994 7.641526 11.139098 5.197337 6.619271 25 C 7.073837 5.392241 6.615659 4.016515 2.090195 26 C 4.702537 8.726208 12.441098 6.559912 7.735001 27 C 4.976472 8.076598 11.085712 4.927030 6.716136 28 C 6.077492 10.003440 13.546883 7.484979 8.757199 29 C 6.293998 9.440108 12.307830 6.097648 7.868042 30 C 6.766617 10.329652 13.491598 7.290760 8.821296 31 C 8.191201 11.720450 14.751663 8.516542 10.059346 32 H 2.768306 2.329926 6.077214 3.305787 4.106431 33 H 3.272580 3.896493 7.442485 2.595913 2.072905 34 H 3.416616 2.314488 6.347781 3.355846 2.059476 35 H 4.387097 4.941337 6.929483 2.535730 5.195845 36 H 4.784275 3.885980 5.443347 3.114810 5.176262 37 H 3.821635 4.587203 7.067397 3.851739 5.940212 38 H 5.206660 4.606648 6.390862 0.977350 2.436212 39 H 6.469810 4.494366 4.497763 2.325277 3.850442 40 H 6.940888 2.570399 2.609880 5.841366 5.225280 41 H 8.361934 5.195118 2.599136 4.755788 5.451330 42 H 5.870000 3.462485 6.119798 4.877833 2.131624 43 H 2.446471 6.821236 11.114604 6.183119 6.698347 44 H 8.006823 6.393873 7.112851 4.610726 3.131517 45 H 4.433279 8.694717 12.675496 7.051043 7.968281 46 H 4.908832 7.463977 10.167060 4.009175 6.076132 47 H 6.775794 10.857095 14.537817 8.520413 9.655110 48 H 7.117698 9.921614 12.430347 6.258071 8.183918 6 7 8 9 10 6 N 0.000000 7 N 5.090219 0.000000 8 N 6.964213 2.254399 0.000000 9 N 7.613548 10.703592 12.696885 0.000000 10 C 3.234828 2.975868 4.497717 10.392798 0.000000 11 C 2.496691 4.453585 5.941469 10.053298 1.562213 12 C 3.588722 2.428884 3.608840 10.445466 1.547208 13 C 4.674935 3.425748 4.407566 11.835105 1.535057 14 C 3.025095 5.385341 7.024935 10.102423 2.553699 15 C 1.298968 4.888090 6.496034 8.873386 2.558504 16 C 5.524581 4.317589 4.691579 12.934747 2.577534 17 C 5.502845 3.704993 4.720993 12.228991 2.548756 18 C 1.377522 5.990195 7.759621 6.865595 4.443915 19 C 6.854941 5.239799 5.241088 14.231320 3.867771 20 C 6.838025 4.733844 5.264719 13.582220 3.844791 21 C 6.060412 2.199029 1.324460 12.290212 3.602473 22 C 2.315154 6.471063 7.945857 7.773981 4.816210 23 C 7.398525 5.388159 5.486592 14.502759 4.332896 24 C 2.454675 6.708606 8.609443 5.395591 5.555427 25 C 6.400030 1.323738 1.353565 11.740662 4.126174 26 C 3.744734 7.874864 9.663858 4.833288 6.839295 27 C 2.832088 6.533916 8.614413 4.833662 5.624591 28 C 4.879699 8.737896 10.593572 3.511325 7.940696 29 C 4.217402 7.546191 9.641760 3.511309 6.917320 30 C 5.073886 8.595339 10.588029 2.592015 7.979776 31 C 6.468532 9.728567 11.726525 1.163399 9.297886 32 H 3.329167 4.967445 6.097717 10.940801 2.143590 33 H 2.971071 2.732561 4.162028 9.472581 2.161034 34 H 4.073235 3.303456 3.919511 11.130228 2.194551 35 H 2.800218 5.292549 7.171694 9.324226 2.831203 36 H 4.064207 5.514762 6.981151 11.070542 2.769908 37 H 3.253523 6.388644 7.984481 10.137305 3.502509 38 H 3.791043 1.918970 4.050322 9.732368 1.934193 39 H 5.277270 3.548288 4.951714 11.529043 2.710643 40 H 7.586060 6.077381 5.799655 15.069920 4.730404 41 H 7.579705 5.307380 5.847998 13.991613 4.714263 42 H 6.414300 3.228223 2.153102 12.899476 4.011335 43 H 3.359212 7.329343 8.687067 7.745216 5.835020 44 H 7.101369 2.103291 2.150387 11.898577 4.960478 45 H 4.108440 8.273337 9.903879 5.634090 7.126663 46 H 2.452423 5.807976 7.969486 5.652281 4.850080 47 H 5.845858 9.678961 11.457262 3.494545 8.916827 48 H 4.846297 7.696413 9.852410 3.494774 7.247730 11 12 13 14 15 11 C 0.000000 12 C 2.546610 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906205 3.069813 0.000000 15 C 1.505840 2.911293 3.876085 2.488097 0.000000 16 C 3.157612 3.104847 1.395952 3.814350 4.491180 17 C 3.574642 3.638085 1.397080 3.633983 4.922276 18 C 3.675874 4.458231 5.914247 4.279831 2.220949 19 C 4.438823 4.406866 2.451882 4.834038 5.829746 20 C 4.749059 4.804226 2.442711 4.686860 6.175454 21 C 4.906467 2.533748 3.624970 6.123707 5.439583 22 C 3.914446 4.587011 6.197633 4.757826 2.438891 23 C 5.074063 5.088471 2.797945 5.177828 6.532325 24 C 4.942240 5.582774 7.052452 5.333113 3.584987 25 C 5.643745 3.478775 4.235294 6.573622 6.148194 26 C 6.172390 6.711969 8.344811 6.611991 4.731265 27 C 5.224583 5.847156 7.072555 5.375705 4.124308 28 C 7.364725 7.843512 9.450386 7.687252 5.979218 29 C 6.587308 7.114709 8.343122 6.648696 5.509910 30 C 7.548365 8.024787 9.455161 7.708313 6.310055 31 C 8.922861 9.347679 10.754831 9.014337 7.720508 32 H 1.094245 2.814698 2.635132 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151372 2.579910 34 H 2.767851 1.089768 2.829552 4.236449 3.133499 35 H 2.167193 4.189386 3.538466 1.091014 2.749590 36 H 2.172195 4.240770 2.696823 1.092974 3.442986 37 H 2.164318 4.703355 4.012735 1.093103 2.717556 38 H 3.223275 2.409257 2.733543 3.788213 3.750415 39 H 3.766738 3.870759 2.131121 3.653086 4.950883 40 H 5.147801 5.092094 3.427727 5.607351 6.468995 41 H 5.633699 5.710891 3.427738 5.396272 7.033531 42 H 5.098080 2.873367 3.931650 6.400647 5.626437 43 H 4.948404 5.464106 7.199072 5.798113 3.498729 44 H 6.490804 4.461888 5.034046 7.289017 6.983632 45 H 6.359025 6.879131 8.609572 6.921973 4.861903 46 H 4.573192 5.258194 6.231607 4.612208 3.718032 47 H 8.303654 8.740511 10.432173 8.663656 6.875378 48 H 7.050537 7.552701 8.594957 6.975343 6.140504 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648119 6.824632 0.000000 19 C 1.385340 2.783735 8.007159 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770297 4.299028 6.832930 4.530042 4.985264 22 C 6.664059 7.300780 1.373746 8.017091 8.567291 23 C 2.368726 2.386296 8.654794 1.387126 1.386289 24 C 7.924208 7.806559 1.470228 9.274900 9.174915 25 C 4.906904 4.337302 7.253846 5.578284 5.069978 26 C 9.134344 9.162829 2.510948 10.499936 10.528436 27 C 8.129760 7.592917 2.482733 9.429843 8.963012 28 C 10.331751 10.158947 3.780362 11.689537 11.537157 29 C 9.451404 8.762174 3.762700 10.734353 10.121732 30 C 10.479797 9.985237 4.273612 11.801953 11.358466 31 C 11.825684 11.203398 5.702207 13.133285 12.566737 32 H 2.738177 3.859474 4.307831 3.970259 4.827050 33 H 4.139902 4.491910 3.634715 5.471533 5.748347 34 H 2.893781 4.122801 4.799479 4.169902 5.117265 35 H 4.547227 3.840709 4.099332 5.565022 4.988876 36 H 3.346752 3.011413 5.347140 4.128578 3.849931 37 H 4.530120 4.637497 4.293215 5.492596 5.581311 38 H 4.023042 2.901095 4.936322 5.077995 4.221677 39 H 3.352811 1.084089 6.617870 3.867765 2.148219 40 H 2.152991 3.867117 8.657947 1.083438 3.411888 41 H 3.843448 2.165784 8.927993 3.401657 1.084156 42 H 3.699289 4.790519 7.109209 4.386688 5.355569 43 H 7.582528 8.339973 2.220425 8.924872 9.593254 44 H 5.794315 4.888790 7.956046 6.362374 5.528002 45 H 9.254849 9.552148 2.745104 10.623705 10.892645 46 H 7.371342 6.637268 2.671094 8.625659 7.994809 47 H 11.260856 11.187194 4.655542 12.627801 12.564483 48 H 9.793100 8.846747 4.630079 11.020826 10.172410 21 22 23 24 25 21 C 0.000000 22 C 6.881910 0.000000 23 C 5.063895 8.855661 0.000000 24 C 7.827589 2.538460 9.809945 0.000000 25 C 2.090980 7.665378 5.625300 7.948174 0.000000 26 C 8.869167 3.026385 11.110380 1.403718 9.062921 27 C 7.996229 3.776905 9.773092 1.403218 7.763236 28 C 9.908425 4.409871 12.216136 2.425840 9.888858 29 C 9.132306 4.958864 11.008121 2.426748 8.707782 30 C 10.032613 5.218556 12.175430 2.803577 9.731528 31 C 11.259203 6.623472 13.446250 4.232192 10.808355 32 H 4.945086 4.212169 4.845073 5.688502 6.036412 33 H 3.200936 3.826949 6.131361 4.664249 3.871317 34 H 2.646436 4.615837 5.108661 6.064851 4.137499 35 H 6.403974 4.873243 5.722731 4.902784 6.523931 36 H 6.147276 5.781236 4.315751 6.398501 6.582059 37 H 7.005557 4.632290 5.935101 5.352415 7.591965 38 H 3.674882 5.668597 5.125124 5.630424 3.138571 39 H 4.680256 7.284722 3.372950 7.430687 4.273578 40 H 5.044411 8.517356 2.162736 9.989476 6.329235 41 H 5.767375 9.439582 2.145524 9.847002 5.532927 42 H 1.081130 6.952299 5.157166 8.219095 3.150568 43 H 7.618053 1.080610 9.826926 2.948439 8.470751 44 H 3.136696 8.482520 6.216927 8.509198 1.081487 45 H 9.018353 2.729625 11.352694 2.165551 9.438831 46 H 7.395651 4.042898 8.870569 2.147512 7.056969 47 H 10.758879 5.069039 13.205113 3.408739 10.799536 48 H 9.461035 5.900686 11.162466 3.409931 8.811229 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385880 2.427840 0.000000 30 C 2.412600 2.411754 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428616 32 H 6.808398 6.143542 8.076897 7.522898 8.394716 33 H 5.737310 4.985609 6.842660 6.223723 7.057489 34 H 7.087458 6.531908 8.309359 7.839514 8.647130 35 H 6.243184 4.689311 7.183869 5.876951 7.031777 36 H 7.694151 6.366710 8.754313 7.608229 8.721890 37 H 6.515603 5.540935 7.612542 6.793100 7.738483 38 H 6.950345 5.295559 7.808315 6.372745 7.561262 39 H 8.816604 7.037899 9.704916 8.114769 9.397447 40 H 11.155679 10.252727 12.394145 11.584658 12.596341 41 H 11.226115 9.504221 12.161915 10.585108 11.875161 42 H 9.192584 8.547869 10.312002 9.739786 10.566327 43 H 2.918973 4.322930 4.254898 5.323119 5.299476 44 H 9.622607 8.174433 10.336553 8.997491 10.053693 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873147 2.146756 3.397702 47 H 2.146598 3.873843 1.084732 3.410592 2.159882 48 H 3.875172 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795055 0.000000 33 H 8.375588 3.252965 0.000000 34 H 10.008941 2.605517 1.778923 0.000000 35 H 8.273462 3.059628 4.266712 4.747884 0.000000 36 H 10.001537 2.495852 4.718872 4.526878 1.776025 37 H 9.047439 2.476031 4.855837 4.878031 1.774296 38 H 8.729621 4.034592 2.598108 3.460081 3.490684 39 H 10.546902 4.319921 4.529531 4.581905 3.540350 40 H 13.954408 4.494530 6.149403 4.651212 6.434450 41 H 13.020488 5.807063 6.601176 6.116761 5.550742 42 H 11.839035 4.907541 3.584440 2.546365 6.838156 43 H 6.633711 5.144525 4.666061 5.396515 5.930003 44 H 11.033553 6.968097 4.765889 5.189772 7.119255 45 H 4.581221 6.840277 5.920989 7.093427 6.713268 46 H 4.596592 5.578258 4.518326 6.038643 3.823403 47 H 2.676191 8.953776 7.720574 9.141096 8.206097 48 H 2.676153 8.052325 6.726527 8.371698 6.088353 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994807 4.822065 0.000000 39 H 3.174306 4.711900 2.413976 0.000000 40 H 4.929051 6.135536 6.056551 4.951112 0.000000 41 H 4.523033 6.289798 4.769808 2.498563 4.300578 42 H 6.410191 7.181043 4.505615 5.348168 4.682244 43 H 6.816206 5.593045 6.662780 8.345207 9.357184 44 H 7.267648 8.338407 3.663388 4.659123 7.148407 45 H 8.007938 6.736502 7.464833 9.317955 11.190515 46 H 5.532324 4.920694 4.403257 6.025951 9.500949 47 H 9.741766 8.530436 8.831912 10.759940 13.294371 48 H 7.851387 7.200065 6.471253 8.093503 11.928954 41 42 43 44 45 41 H 0.000000 42 H 6.227528 0.000000 43 H 10.484704 7.616169 0.000000 44 H 5.801617 4.167719 9.289899 0.000000 45 H 11.662327 9.219455 2.255167 10.081023 0.000000 46 H 8.488810 8.010476 4.795821 7.443440 4.298394 47 H 13.211287 11.115163 4.702441 11.254031 2.452107 48 H 10.531199 10.157031 6.345170 8.983029 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743423 0.0623747 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8713730705 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2068. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3400 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2068. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1485 494. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 -0.000001558 -0.000000992 2 9 0.000000001 -0.000000374 -0.000000470 3 9 -0.000000355 0.000001990 -0.000000060 4 8 -0.000000132 0.000000925 0.000000237 5 7 0.000000894 -0.000000287 0.000001054 6 7 -0.000000055 -0.000000454 -0.000000608 7 7 0.000000142 0.000000367 0.000002018 8 7 0.000000555 0.000000460 0.000002051 9 7 0.000000240 -0.000000515 0.000000009 10 6 0.000000134 0.000000224 0.000000066 11 6 -0.000000258 0.000000093 -0.000000790 12 6 0.000000044 -0.000000170 0.000000636 13 6 -0.000000123 0.000000746 0.000000091 14 6 -0.000000486 0.000000639 -0.000001375 15 6 -0.000000190 -0.000000596 -0.000000875 16 6 -0.000000104 0.000000329 -0.000000032 17 6 -0.000000396 0.000001589 0.000000015 18 6 0.000000221 -0.000001015 -0.000000535 19 6 -0.000000259 0.000000780 -0.000000279 20 6 -0.000000300 0.000001985 0.000000214 21 6 0.000000593 -0.000000428 0.000001685 22 6 0.000000073 -0.000001704 -0.000001134 23 6 -0.000000297 0.000001591 -0.000000111 24 6 -0.000000134 -0.000000958 -0.000000582 25 6 0.000000578 0.000000437 0.000002622 26 6 0.000000055 -0.000001583 -0.000000703 27 6 0.000000026 -0.000000255 -0.000000205 28 6 0.000000194 -0.000001412 -0.000000580 29 6 0.000000009 -0.000000148 -0.000000104 30 6 0.000000149 -0.000000722 -0.000000272 31 6 -0.000000184 -0.000000725 0.000000033 32 1 -0.000000226 -0.000000343 -0.000001020 33 1 0.000000294 -0.000000715 0.000000623 34 1 0.000000258 -0.000000881 0.000000401 35 1 -0.000000477 0.000001004 -0.000001083 36 1 -0.000000606 0.000001098 -0.000001320 37 1 -0.000000603 0.000000448 -0.000001891 38 1 0.000000119 0.000000875 0.000000859 39 1 -0.000000233 0.000001882 0.000000383 40 1 -0.000000195 0.000000458 -0.000000403 41 1 -0.000000392 0.000002610 0.000000363 42 1 0.000000462 -0.000000881 0.000001758 43 1 0.000000167 -0.000002341 -0.000001061 44 1 0.000000600 0.000000919 0.000002918 45 1 0.000000175 -0.000002118 -0.000000837 46 1 -0.000000079 0.000000253 -0.000000213 47 1 0.000000181 -0.000001953 -0.000000594 48 1 -0.000000056 0.000000432 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002918 RMS 0.000000900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000071 Search for a local minimum. Step number 108 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 108 DE= 1.68D-11 DEPred=-2.28D-11 R=-7.38D-01 Trust test=-7.38D-01 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00114 0.00228 0.00282 0.00336 0.00493 Eigenvalues --- 0.00624 0.00946 0.01248 0.01501 0.01554 Eigenvalues --- 0.01769 0.01837 0.01955 0.02035 0.02052 Eigenvalues --- 0.02118 0.02125 0.02156 0.02168 0.02174 Eigenvalues --- 0.02184 0.02190 0.02201 0.02223 0.02232 Eigenvalues --- 0.02239 0.02263 0.02270 0.02284 0.02459 Eigenvalues --- 0.02499 0.02807 0.02953 0.04158 0.04604 Eigenvalues --- 0.04866 0.04936 0.05387 0.05456 0.05562 Eigenvalues --- 0.05615 0.05764 0.06383 0.06779 0.07272 Eigenvalues --- 0.07429 0.08509 0.08634 0.09562 0.12426 Eigenvalues --- 0.15075 0.15312 0.15782 0.15993 0.15997 Eigenvalues --- 0.16003 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16017 0.16022 0.16037 0.16594 0.17747 Eigenvalues --- 0.18148 0.19917 0.20651 0.22035 0.22325 Eigenvalues --- 0.22957 0.23138 0.23399 0.23479 0.23527 Eigenvalues --- 0.23988 0.24218 0.24635 0.24798 0.24975 Eigenvalues --- 0.25041 0.25065 0.25230 0.25466 0.25809 Eigenvalues --- 0.26101 0.27451 0.28479 0.29726 0.30574 Eigenvalues --- 0.31564 0.32719 0.33751 0.34454 0.34479 Eigenvalues --- 0.34645 0.34743 0.34901 0.35009 0.35380 Eigenvalues --- 0.35417 0.35441 0.35456 0.35502 0.35551 Eigenvalues --- 0.35585 0.35730 0.35820 0.35887 0.35941 Eigenvalues --- 0.36067 0.41337 0.41789 0.42170 0.42262 Eigenvalues --- 0.43236 0.44163 0.45153 0.45204 0.46463 Eigenvalues --- 0.46558 0.47116 0.47211 0.47488 0.47730 Eigenvalues --- 0.47952 0.48138 0.48928 0.49692 0.51991 Eigenvalues --- 0.53513 0.54561 0.55204 0.56999 0.58445 Eigenvalues --- 0.61435 0.63581 1.25628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-8.12122849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36269 0.63731 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 -0.00000 0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 -0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 -0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 -0.00000 0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 -0.00000 0.00000 2.90084 R19 2.89342 0.00000 -0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 -0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 -0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06567 0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 0.00000 0.00000 2.61971 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 -0.00000 0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 0.00000 2.65264 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61725 0.00000 -0.00000 0.00000 -0.00000 2.61725 R44 2.05015 0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 -0.00000 0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 -0.00000 0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 -0.00000 0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 -0.00000 0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 -0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 -0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 -0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 -0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 -0.00000 0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89922 -0.00000 -0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 -0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 -0.00000 -0.00000 -0.00000 1.89205 A23 1.87689 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 -0.00000 0.00000 -0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 -0.00000 -0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 -0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 -0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 -0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 -0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98160 -0.00000 -0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 0.00000 2.10868 A38 2.19254 0.00000 -0.00000 0.00000 0.00000 2.19254 A39 2.08306 -0.00000 -0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 -0.00000 -0.00000 0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 -0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 -0.00000 -0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 -0.00000 -0.00000 0.00000 -0.00000 2.07766 A47 2.20547 0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 -0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 -0.00000 -0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 -0.00000 0.00000 0.00000 1.92709 A55 2.14416 0.00000 0.00000 -0.00000 0.00000 2.14416 A56 2.21190 -0.00000 -0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 -0.00000 -0.00000 0.00000 -0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 -0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 0.00000 0.00000 0.00000 0.00000 2.12519 A64 2.08611 -0.00000 -0.00000 -0.00000 -0.00000 2.08611 A65 2.07189 -0.00000 -0.00000 0.00000 -0.00000 2.07189 A66 2.00203 0.00000 0.00000 0.00000 0.00000 2.00203 A67 2.12300 -0.00000 -0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 -0.00000 -0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 -0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A71 2.07155 -0.00000 -0.00000 -0.00000 -0.00000 2.07155 A72 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A73 2.07414 0.00000 -0.00000 0.00000 -0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 0.00000 2.09833 A75 2.09136 -0.00000 0.00000 0.00000 0.00000 2.09136 A76 2.09851 -0.00000 -0.00000 0.00000 -0.00000 2.09851 A77 2.09331 0.00000 0.00000 -0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09964 -0.00000 -0.00000 0.00000 -0.00000 2.09964 A80 2.09305 -0.00000 0.00000 -0.00000 0.00000 2.09305 A81 2.09201 0.00000 -0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 -0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 -0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D3 -0.00413 -0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13416 -0.00000 0.00001 0.00000 0.00001 3.13417 D5 -2.80321 0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 -0.00000 0.00000 0.00000 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D114 -3.13999 -0.00000 -0.00000 0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.232450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595307 2.560098 2 9 0 -3.572667 -1.272251 1.666718 3 9 0 -6.950209 -1.307322 -1.571065 4 8 0 -0.926174 0.488283 -1.189495 5 7 0 -2.337240 2.045233 0.855958 6 7 0 1.552296 -0.731094 0.280556 7 7 0 -2.056182 2.825214 -0.211358 8 7 0 -3.813780 3.660742 0.926647 9 7 0 8.536332 1.812222 -1.368953 10 6 0 -1.598768 -0.113592 -0.111402 11 6 0 -0.842050 -1.436833 0.230533 12 6 0 -1.565809 0.843144 1.104091 13 6 0 -3.049143 -0.441385 -0.492667 14 6 0 -0.675954 -2.318602 -1.010138 15 6 0 0.497081 -1.198522 0.876669 16 6 0 -3.964459 -0.998943 0.401764 17 6 0 -3.519977 -0.193055 -1.784363 18 6 0 2.634596 -0.650797 1.128936 19 6 0 -5.275869 -1.299028 0.071129 20 6 0 -4.827799 -0.476996 -2.166569 21 6 0 -3.386769 2.555517 1.518536 22 6 0 2.388949 -1.078353 2.411134 23 6 0 -5.685242 -1.026162 -1.225821 24 6 0 3.909275 -0.131163 0.612461 25 6 0 -2.971897 3.777370 -0.126807 26 6 0 5.071612 -0.109703 1.399186 27 6 0 3.974866 0.359445 -0.700559 28 6 0 6.261752 0.388696 0.895835 29 6 0 5.160103 0.859914 -1.215736 30 6 0 6.313196 0.878181 -0.418284 31 6 0 7.538591 1.392825 -0.942202 32 1 0 -1.464042 -1.965963 0.958901 33 1 0 -0.528800 1.131600 1.293850 34 1 0 -1.974401 0.369041 1.996208 35 1 0 -0.042107 -1.822172 -1.746417 36 1 0 -1.646869 -2.529398 -1.465638 37 1 0 -0.212391 -3.269224 -0.733909 38 1 0 -1.187106 1.430079 -1.201686 39 1 0 -2.826935 0.228601 -2.503492 40 1 0 -5.949625 -1.729861 0.802069 41 1 0 -5.179906 -0.279706 -3.172796 42 1 0 -3.793313 2.101920 2.411740 43 1 0 3.058311 -1.114287 3.258708 44 1 0 -3.024267 4.579912 -0.849855 45 1 0 5.054343 -0.489707 2.415203 46 1 0 3.078600 0.343215 -1.310233 47 1 0 7.153841 0.399495 1.512846 48 1 0 5.198796 1.238021 -2.231849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610431 4.273331 6.297522 0.000000 5 N 5.076685 3.631709 6.197543 2.932419 0.000000 6 N 2.562273 5.336623 8.720845 3.129017 4.813271 7 N 5.930686 4.755640 6.548142 2.773971 1.351491 8 N 7.158663 4.994022 6.384153 4.783391 2.189757 9 N 9.352237 12.859127 15.798904 9.556362 11.101311 10 C 3.861747 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673154 2.969667 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916887 4.080607 6.379937 2.823718 5.028443 15 C 1.749970 4.146379 7.839985 3.023244 4.307639 16 C 5.231484 1.352149 3.591915 3.738331 3.481543 17 C 6.260154 3.616268 3.612973 2.746981 3.657881 18 C 2.537916 6.261432 9.979455 4.399058 5.662354 19 C 6.538938 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658347 21 C 5.961510 3.835142 6.096331 4.202548 1.341979 22 C 1.712090 6.011042 10.155304 5.138961 5.874711 23 C 7.499629 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641531 11.139099 5.197339 6.619286 25 C 7.073819 5.392246 6.615658 4.016513 2.090195 26 C 4.702538 8.726205 12.441095 6.559901 7.734982 27 C 4.976473 8.076613 11.085718 4.927053 6.716198 28 C 6.077492 10.003440 13.546881 7.484972 8.757190 29 C 6.293999 9.440123 12.307835 6.097669 7.868103 30 C 6.766618 10.329660 13.491599 7.290766 8.821324 31 C 8.191202 11.720459 14.751664 8.516549 10.059377 32 H 2.768307 2.329923 6.077217 3.305788 4.106430 33 H 3.272561 3.896493 7.442484 2.595914 2.072904 34 H 3.416604 2.314488 6.347778 3.355846 2.059476 35 H 4.387103 4.941331 6.929479 2.535733 5.195846 36 H 4.784282 3.885971 5.443344 3.114813 5.176261 37 H 3.821649 4.587196 7.067396 3.851740 5.940212 38 H 5.206646 4.606651 6.390865 0.977350 2.436211 39 H 6.469806 4.494366 4.497763 2.325277 3.850436 40 H 6.940888 2.570400 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451325 42 H 5.869991 3.462481 6.119776 4.877828 2.131624 43 H 2.446470 6.821236 11.114605 6.183111 6.698339 44 H 8.006804 6.393879 7.112854 4.610725 3.131517 45 H 4.433280 8.694705 12.675491 7.051021 7.968229 46 H 4.908832 7.464001 10.167069 4.009219 6.076230 47 H 6.775794 10.857090 14.537812 8.520398 9.655081 48 H 7.117698 9.921636 12.430355 6.258104 8.184008 6 7 8 9 10 6 N 0.000000 7 N 5.090228 0.000000 8 N 6.964226 2.254399 0.000000 9 N 7.613547 10.703622 12.696933 0.000000 10 C 3.234833 2.975870 4.497714 10.392807 0.000000 11 C 2.496691 4.453586 5.941467 10.053297 1.562213 12 C 3.588735 2.428883 3.608840 10.445493 1.547208 13 C 4.674938 3.425752 4.407559 11.835111 1.535057 14 C 3.025090 5.385343 7.024931 10.102409 2.553699 15 C 1.298968 4.888088 6.496035 8.873385 2.558503 16 C 5.524583 4.317594 4.691575 12.934754 2.577534 17 C 5.502848 3.704995 4.720980 12.228994 2.548756 18 C 1.377523 5.990195 7.759630 6.865595 4.443917 19 C 6.854943 5.239805 5.241082 14.231325 3.867771 20 C 6.838026 4.733847 5.264704 13.582221 3.844791 21 C 6.060426 2.199029 1.324460 12.290257 3.602469 22 C 2.315154 6.471050 7.945853 7.773982 4.816206 23 C 7.398526 5.388164 5.486580 14.502761 4.332895 24 C 2.454675 6.708615 8.609462 5.395591 5.555432 25 C 6.400040 1.323738 1.353564 11.740702 4.126173 26 C 3.744735 7.874835 9.663837 4.833288 6.839288 27 C 2.832085 6.533978 8.614486 4.833662 5.624612 28 C 4.879700 8.737878 10.593564 3.511325 7.940692 29 C 4.217400 7.546254 9.641837 3.511309 6.917340 30 C 5.073885 8.595362 10.588066 2.592015 7.979784 31 C 6.468531 9.728594 11.726568 1.163399 9.297895 32 H 3.329166 4.967445 6.097715 10.940799 2.143590 33 H 2.971087 2.732558 4.162030 9.472613 2.161034 34 H 4.073248 3.303456 3.919512 11.130256 2.194551 35 H 2.800214 5.292552 7.171691 9.324212 2.831203 36 H 4.064204 5.514765 6.981144 11.070529 2.769908 37 H 3.253515 6.388646 7.984478 10.137284 3.502509 38 H 3.791047 1.918970 4.050319 9.732382 1.934193 39 H 5.277272 3.548287 4.951699 11.529045 2.710643 40 H 7.586062 6.077388 5.799651 15.069926 4.730404 41 H 7.579706 5.307382 5.847980 13.991612 4.714263 42 H 6.414317 3.228223 2.153102 12.899524 4.011330 43 H 3.359212 7.329329 8.687062 7.745219 5.835016 44 H 7.101377 2.103291 2.150387 11.898615 4.960478 45 H 4.108444 8.273275 9.903819 5.634089 7.126645 46 H 2.452417 5.808083 7.969600 5.652281 4.850116 47 H 5.845860 9.678921 11.457229 3.494545 8.916816 48 H 4.846293 7.696510 9.852523 3.494774 7.247760 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069812 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458237 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834034 5.829747 20 C 4.749061 4.804224 2.442711 4.686861 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439585 22 C 3.914446 4.587006 6.197631 4.757830 2.438891 23 C 5.074063 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582788 7.052455 5.333108 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172392 6.711956 8.344805 6.612004 4.731267 27 C 5.224579 5.847205 7.072570 5.375677 4.124306 28 C 7.364726 7.843507 9.450383 7.687259 5.979219 29 C 6.587304 7.114757 8.343136 6.648668 5.509908 30 C 7.548364 8.024810 9.455167 7.708303 6.310055 31 C 8.922860 9.347704 10.754837 9.014325 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151374 2.579911 34 H 2.767852 1.089768 2.829551 4.236449 3.133503 35 H 2.167194 4.189389 3.538464 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703355 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788215 3.750412 39 H 3.766740 3.870757 2.131121 3.653090 4.950884 40 H 5.147800 5.092094 3.427727 5.607345 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931637 6.400640 5.626442 43 H 4.948404 5.464101 7.199069 5.798116 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983630 45 H 6.359031 6.879093 8.609560 6.922002 4.861907 46 H 4.573185 5.258271 6.231632 4.612158 3.718028 47 H 8.303657 8.740492 10.432164 8.663671 6.875380 48 H 7.050531 7.552768 8.594978 6.975302 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648121 6.824632 0.000000 19 C 1.385340 2.783735 8.007160 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299015 6.832940 4.530033 4.985248 22 C 6.664058 7.300778 1.373746 8.017092 8.567290 23 C 2.368726 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806560 1.470228 9.274903 9.174916 25 C 4.906906 4.337298 7.253848 5.578286 5.069973 26 C 9.134341 9.162823 2.510949 10.499933 10.528431 27 C 8.129773 7.592928 2.482733 9.429853 8.963020 28 C 10.331749 10.158943 3.780362 11.689536 11.537152 29 C 9.451417 8.762184 3.762700 10.734363 10.121739 30 C 10.479803 9.985240 4.273612 11.801957 11.358467 31 C 11.825691 11.203400 5.702207 13.133290 12.566738 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491909 3.634723 5.471532 5.748346 34 H 2.893780 4.122799 4.799488 4.169901 5.117262 35 H 4.547222 3.840709 4.099331 5.565017 4.988875 36 H 3.346745 3.011415 5.347140 4.128571 3.849932 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023045 2.901097 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657949 1.083438 3.411888 41 H 3.843448 2.165784 8.927993 3.401657 1.084156 42 H 3.699277 4.790501 7.109223 4.386671 5.355547 43 H 7.582528 8.339970 2.220425 8.924872 9.593253 44 H 5.794320 4.888788 7.956046 6.362379 5.528001 45 H 9.254839 9.552137 2.745106 10.623698 10.892636 46 H 7.371363 6.637288 2.671093 8.625675 7.994823 47 H 11.260850 11.187185 4.655543 12.627796 12.564476 48 H 9.793118 8.846763 4.630079 11.020841 10.172421 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 5.063881 8.855660 0.000000 24 C 7.827610 2.538461 9.809947 0.000000 25 C 2.090980 7.665368 5.625299 7.948187 0.000000 26 C 8.869151 3.026384 11.110376 1.403718 9.062893 27 C 7.996298 3.776907 9.773100 1.403218 7.763305 28 C 9.908422 4.409871 12.216133 2.425840 9.888841 29 C 9.132378 4.958866 11.008128 2.426748 8.707855 30 C 10.032649 5.218558 12.175432 2.803577 9.731557 31 C 11.259244 6.623473 13.446252 4.232192 10.808390 32 H 4.945083 4.212169 4.845076 5.688501 6.036411 33 H 3.200939 3.826941 6.131359 4.664265 3.871316 34 H 2.646437 4.615836 5.108659 6.064866 4.137499 35 H 6.403971 4.873247 5.722728 4.902779 6.523931 36 H 6.147268 5.781239 4.315748 6.398498 6.582058 37 H 7.005554 4.632297 5.935099 5.352408 7.591964 38 H 3.674879 5.668586 5.125127 5.630426 3.138569 39 H 4.680242 7.284718 3.372950 7.430687 4.273570 40 H 5.044404 8.517357 2.162736 9.989480 6.329239 41 H 5.767358 9.439581 2.145524 9.847002 5.532921 42 H 1.081130 6.952302 5.157145 8.219120 3.150568 43 H 7.618052 1.080610 9.826926 2.948440 8.470740 44 H 3.136696 8.482507 6.216929 8.509207 1.081487 45 H 9.018302 2.729623 11.352687 2.165551 9.438765 46 H 7.395755 4.042900 8.870582 2.147512 7.057083 47 H 10.758853 5.069039 13.205107 3.408739 10.799494 48 H 9.461136 5.900688 11.162477 3.409931 8.811340 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385880 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428616 32 H 6.808401 6.143537 8.076898 7.522893 8.394714 33 H 5.737294 4.985669 6.842654 6.223781 7.057516 34 H 7.087449 6.531954 8.309358 7.839559 8.647153 35 H 6.243196 4.689280 7.183876 5.876921 7.031766 36 H 7.694162 6.366684 8.754320 7.608203 8.721880 37 H 6.515623 5.540890 7.612553 6.793056 7.738467 38 H 6.950324 5.295596 7.808300 6.372781 7.561272 39 H 8.816597 7.037910 9.704910 8.114779 9.397448 40 H 11.155677 10.252737 12.394144 11.584668 12.596346 41 H 11.226110 9.504227 12.161910 10.585112 11.875161 42 H 9.192575 8.547937 10.312005 9.739857 10.566367 43 H 2.918971 4.322934 4.254899 5.323123 5.299479 44 H 9.622574 8.174503 10.336531 8.997565 10.053720 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375618 3.252962 0.000000 34 H 10.008966 2.605516 1.778923 0.000000 35 H 8.273449 3.059628 4.266716 4.747885 0.000000 36 H 10.001525 2.495852 4.718873 4.526876 1.776025 37 H 9.047420 2.476030 4.855839 4.878031 1.774296 38 H 8.729634 4.034592 2.598106 3.460081 3.490687 39 H 10.546903 4.319925 4.529530 4.581903 3.540353 40 H 13.954413 4.494530 6.149403 4.651211 6.434444 41 H 13.020487 5.807067 6.601174 6.116758 5.550742 42 H 11.839080 4.907537 3.584445 2.546366 6.838152 43 H 6.633715 5.144525 4.666052 5.396514 5.930006 44 H 11.033587 6.968098 4.765888 5.189772 7.119255 45 H 4.581221 6.840284 5.920942 7.093394 6.713296 46 H 4.596592 5.578249 4.518421 6.038711 3.823345 47 H 2.676191 8.953779 7.720552 9.141082 8.206113 48 H 2.676153 8.052317 6.726606 8.371759 6.088308 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822067 0.000000 39 H 3.174312 4.711904 2.413978 0.000000 40 H 4.929043 6.135530 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410179 7.181037 4.505612 5.348152 4.682229 43 H 6.816209 5.593052 6.662768 8.345203 9.357185 44 H 7.267648 8.338407 3.663386 4.659117 7.148413 45 H 8.007965 6.736549 7.464793 9.317943 11.190509 46 H 5.532279 4.920617 4.403328 6.025972 9.500963 47 H 9.741781 8.530462 8.831885 10.759929 13.294367 48 H 7.851348 7.200002 6.471310 8.093520 11.928968 41 42 43 44 45 41 H 0.000000 42 H 6.227505 0.000000 43 H 10.484703 7.616173 0.000000 44 H 5.801614 4.167719 9.289884 0.000000 45 H 11.662319 9.219412 2.255159 10.080951 0.000000 46 H 8.488822 8.010575 4.795825 7.443557 4.298394 47 H 13.211279 11.115145 4.702440 11.253983 2.452106 48 H 10.531208 10.157129 6.345175 8.983146 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711783244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2025 888. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2025 888. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001577 -0.000001056 2 9 -0.000000042 -0.000000398 -0.000000407 3 9 -0.000000394 0.000001974 -0.000000067 4 8 -0.000000068 0.000000833 0.000000322 5 7 0.000000414 -0.000000112 0.000001306 6 7 -0.000000088 -0.000000391 -0.000000635 7 7 0.000000361 0.000000431 0.000001791 8 7 0.000000648 0.000000103 0.000002405 9 7 0.000000153 -0.000000522 0.000000043 10 6 -0.000000059 0.000000320 0.000000021 11 6 -0.000000212 -0.000000000 -0.000000769 12 6 0.000000220 -0.000000352 0.000000575 13 6 -0.000000142 0.000000755 0.000000004 14 6 -0.000000490 0.000000669 -0.000001307 15 6 -0.000000112 -0.000000587 -0.000000811 16 6 -0.000000124 0.000000387 -0.000000206 17 6 -0.000000240 0.000001563 0.000000203 18 6 -0.000000005 -0.000001069 -0.000000695 19 6 -0.000000214 0.000000779 -0.000000235 20 6 -0.000000324 0.000001984 0.000000184 21 6 0.000000566 -0.000000375 0.000001777 22 6 0.000000076 -0.000001736 -0.000000958 23 6 -0.000000295 0.000001590 -0.000000056 24 6 0.000000011 -0.000000958 -0.000000564 25 6 0.000000576 0.000000512 0.000002409 26 6 0.000000148 -0.000001587 -0.000000677 27 6 -0.000000018 -0.000000196 -0.000000297 28 6 0.000000151 -0.000001474 -0.000000562 29 6 0.000000014 -0.000000099 -0.000000097 30 6 0.000000102 -0.000000734 -0.000000242 31 6 -0.000000021 -0.000000688 -0.000000026 32 1 -0.000000219 -0.000000320 -0.000001036 33 1 0.000000299 -0.000000657 0.000000639 34 1 0.000000250 -0.000000842 0.000000369 35 1 -0.000000478 0.000001012 -0.000001111 36 1 -0.000000570 0.000001092 -0.000001335 37 1 -0.000000604 0.000000453 -0.000001907 38 1 0.000000075 0.000000856 0.000000887 39 1 -0.000000251 0.000001865 0.000000371 40 1 -0.000000203 0.000000466 -0.000000412 41 1 -0.000000398 0.000002613 0.000000336 42 1 0.000000557 -0.000000791 0.000001560 43 1 0.000000157 -0.000002334 -0.000001030 44 1 0.000000601 0.000000950 0.000002880 45 1 0.000000163 -0.000002166 -0.000000879 46 1 -0.000000105 0.000000271 -0.000000195 47 1 0.000000192 -0.000001978 -0.000000607 48 1 -0.000000069 0.000000465 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002880 RMS 0.000000896 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 0.000000013 Search for a local minimum. Step number 109 out of a maximum of 288 All quantities 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= -3.23D-11 DEPred=-4.23D-11 R= 7.63D-01 Trust test= 7.63D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00108 0.00216 0.00287 0.00337 0.00496 Eigenvalues --- 0.00622 0.00947 0.01247 0.01503 0.01555 Eigenvalues --- 0.01770 0.01839 0.01955 0.02035 0.02053 Eigenvalues --- 0.02118 0.02125 0.02157 0.02168 0.02173 Eigenvalues --- 0.02184 0.02191 0.02201 0.02223 0.02232 Eigenvalues --- 0.02239 0.02263 0.02270 0.02285 0.02459 Eigenvalues --- 0.02499 0.02806 0.02953 0.04162 0.04610 Eigenvalues --- 0.04906 0.04941 0.05396 0.05464 0.05565 Eigenvalues --- 0.05609 0.05764 0.06384 0.06776 0.07276 Eigenvalues --- 0.07442 0.08511 0.08635 0.09558 0.12433 Eigenvalues --- 0.15122 0.15295 0.15786 0.15992 0.15997 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16017 0.16023 0.16035 0.16605 0.17744 Eigenvalues --- 0.18134 0.19928 0.20613 0.22037 0.22331 Eigenvalues --- 0.22959 0.23178 0.23397 0.23499 0.23546 Eigenvalues --- 0.23988 0.24216 0.24656 0.24813 0.24974 Eigenvalues --- 0.25041 0.25062 0.25231 0.25490 0.25802 Eigenvalues --- 0.26069 0.27458 0.28489 0.29711 0.30576 Eigenvalues --- 0.31579 0.32713 0.33750 0.34453 0.34480 Eigenvalues --- 0.34643 0.34751 0.34902 0.35010 0.35381 Eigenvalues --- 0.35417 0.35441 0.35458 0.35502 0.35553 Eigenvalues --- 0.35585 0.35730 0.35820 0.35887 0.35942 Eigenvalues --- 0.36079 0.41337 0.41789 0.42175 0.42264 Eigenvalues --- 0.43236 0.44167 0.45150 0.45204 0.46458 Eigenvalues --- 0.46555 0.47104 0.47214 0.47489 0.47732 Eigenvalues --- 0.47951 0.48138 0.48933 0.49742 0.51991 Eigenvalues --- 0.53519 0.54562 0.55215 0.56997 0.58446 Eigenvalues --- 0.61447 0.63584 1.25627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.55789438D-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: 0.85450 0.14550 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 -0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 0.00000 -0.00000 2.92380 R18 2.90084 0.00000 -0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 -0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 -0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 -0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 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D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 -0.00000 0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 0.00000 -0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.232237D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595311 2.560097 2 9 0 -3.572667 -1.272247 1.666719 3 9 0 -6.950210 -1.307322 -1.571062 4 8 0 -0.926174 0.488280 -1.189498 5 7 0 -2.337238 2.045234 0.855954 6 7 0 1.552295 -0.731095 0.280557 7 7 0 -2.056180 2.825212 -0.211364 8 7 0 -3.813774 3.660746 0.926644 9 7 0 8.536329 1.812230 -1.368949 10 6 0 -1.598767 -0.113593 -0.111403 11 6 0 -0.842051 -1.436835 0.230533 12 6 0 -1.565807 0.843144 1.104088 13 6 0 -3.049143 -0.441386 -0.492667 14 6 0 -0.675955 -2.318605 -1.010137 15 6 0 0.497080 -1.198524 0.876669 16 6 0 -3.964459 -0.998942 0.401765 17 6 0 -3.519978 -0.193058 -1.784363 18 6 0 2.634596 -0.650798 1.128936 19 6 0 -5.275870 -1.299026 0.071132 20 6 0 -4.827800 -0.476999 -2.166568 21 6 0 -3.386763 2.555521 1.518534 22 6 0 2.388949 -1.078356 2.411133 23 6 0 -5.685243 -1.026162 -1.225818 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971893 3.777370 -0.126813 26 6 0 5.071613 -0.109712 1.399183 27 6 0 3.974862 0.359456 -0.700555 28 6 0 6.261753 0.388689 0.895833 29 6 0 5.160099 0.859926 -1.215730 30 6 0 6.313194 0.878185 -0.418281 31 6 0 7.538589 1.392831 -0.942199 32 1 0 -1.464043 -1.965963 0.958902 33 1 0 -0.528798 1.131600 1.293846 34 1 0 -1.974399 0.369043 1.996206 35 1 0 -0.042108 -1.822176 -1.746417 36 1 0 -1.646871 -2.529401 -1.465637 37 1 0 -0.212392 -3.269227 -0.733906 38 1 0 -1.187105 1.430076 -1.201690 39 1 0 -2.826935 0.228596 -2.503494 40 1 0 -5.949626 -1.729857 0.802073 41 1 0 -5.179908 -0.279710 -3.172795 42 1 0 -3.793306 2.101927 2.411740 43 1 0 3.058311 -1.114290 3.258708 44 1 0 -3.024264 4.579911 -0.849862 45 1 0 5.054346 -0.489725 2.415197 46 1 0 3.078594 0.343232 -1.310226 47 1 0 7.153844 0.399482 1.512842 48 1 0 5.198789 1.238042 -2.231841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610433 4.273331 6.297522 0.000000 5 N 5.076687 3.631709 6.197544 2.932419 0.000000 6 N 2.562273 5.336622 8.720844 3.129017 4.813268 7 N 5.930689 4.755639 6.548141 2.773971 1.351491 8 N 7.158666 4.994023 6.384157 4.783392 2.189757 9 N 9.352237 12.859124 15.798903 9.556360 11.101303 10 C 3.861748 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369625 2.393664 3.840773 12 C 3.673157 2.969667 6.385353 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916996 14 C 3.916886 4.080608 6.379938 2.823717 5.028443 15 C 1.749970 4.146379 7.839984 3.023244 4.307639 16 C 5.231484 1.352149 3.591915 3.738331 3.481543 17 C 6.260154 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261431 9.979454 4.399059 5.662353 19 C 6.538938 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658348 21 C 5.961512 3.835144 6.096335 4.202549 1.341979 22 C 1.712090 6.011041 10.155304 5.138963 5.874712 23 C 7.499628 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641530 11.139099 5.197339 6.619282 25 C 7.073822 5.392246 6.615659 4.016513 2.090195 26 C 4.702538 8.726205 12.441096 6.559902 7.734983 27 C 4.976473 8.076611 11.085717 4.927050 6.716187 28 C 6.077492 10.003439 13.546881 7.484973 8.757189 29 C 6.293999 9.440120 12.307835 6.097666 7.868093 30 C 6.766618 10.329658 13.491598 7.290765 8.821318 31 C 8.191202 11.720456 14.751663 8.516547 10.059370 32 H 2.768307 2.329923 6.077216 3.305788 4.106430 33 H 3.272564 3.896493 7.442484 2.595914 2.072904 34 H 3.416606 2.314488 6.347778 3.355846 2.059477 35 H 4.387102 4.941333 6.929480 2.535732 5.195846 36 H 4.784281 3.885973 5.443345 3.114812 5.176261 37 H 3.821646 4.587197 7.067396 3.851740 5.940212 38 H 5.206648 4.606650 6.390865 0.977350 2.436211 39 H 6.469807 4.494366 4.497763 2.325277 3.850437 40 H 6.940887 2.570399 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451326 42 H 5.869992 3.462483 6.119782 4.877829 2.131624 43 H 2.446471 6.821235 11.114604 6.183113 6.698340 44 H 8.006807 6.393879 7.112854 4.610724 3.131517 45 H 4.433280 8.694706 12.675492 7.051024 7.968235 46 H 4.908832 7.463997 10.167068 4.009212 6.076214 47 H 6.775794 10.857090 14.537812 8.520400 9.655083 48 H 7.117698 9.921632 12.430354 6.258099 8.183993 6 7 8 9 10 6 N 0.000000 7 N 5.090226 0.000000 8 N 6.964223 2.254399 0.000000 9 N 7.613547 10.703616 12.696921 0.000000 10 C 3.234832 2.975869 4.497714 10.392805 0.000000 11 C 2.496691 4.453586 5.941468 10.053297 1.562213 12 C 3.588732 2.428883 3.608840 10.445487 1.547208 13 C 4.674938 3.425751 4.407561 11.835110 1.535057 14 C 3.025091 5.385342 7.024932 10.102412 2.553699 15 C 1.298968 4.888088 6.496035 8.873385 2.558503 16 C 5.524583 4.317593 4.691577 12.934753 2.577534 17 C 5.502848 3.704994 4.720983 12.228994 2.548756 18 C 1.377523 5.990195 7.759627 6.865595 4.443917 19 C 6.854943 5.239804 5.241085 14.231324 3.867771 20 C 6.838026 4.733846 5.264707 13.582221 3.844791 21 C 6.060423 2.199029 1.324460 12.290247 3.602470 22 C 2.315154 6.471052 7.945853 7.773982 4.816206 23 C 7.398526 5.388163 5.486584 14.502761 4.332895 24 C 2.454675 6.708613 8.609458 5.395591 5.555431 25 C 6.400038 1.323738 1.353564 11.740692 4.126173 26 C 3.744735 7.874838 9.663838 4.833288 6.839288 27 C 2.832086 6.533968 8.614473 4.833662 5.624608 28 C 4.879700 8.737879 10.593562 3.511325 7.940692 29 C 4.217400 7.546243 9.641823 3.511309 6.917337 30 C 5.073885 8.595357 10.588058 2.592014 7.979783 31 C 6.468531 9.728588 11.726558 1.163399 9.297893 32 H 3.329167 4.967445 6.097716 10.940799 2.143590 33 H 2.971083 2.732559 4.162030 9.472606 2.161034 34 H 4.073246 3.303456 3.919512 11.130250 2.194551 35 H 2.800215 5.292551 7.171692 9.324215 2.831203 36 H 4.064205 5.514764 6.981146 11.070531 2.769908 37 H 3.253517 6.388645 7.984479 10.137288 3.502509 38 H 3.791046 1.918969 4.050319 9.732379 1.934193 39 H 5.277273 3.548287 4.951701 11.529045 2.710643 40 H 7.586062 6.077387 5.799654 15.069924 4.730404 41 H 7.579706 5.307381 5.847984 13.991613 4.714263 42 H 6.414313 3.228223 2.153102 12.899513 4.011332 43 H 3.359212 7.329331 8.687062 7.745218 5.835017 44 H 7.101375 2.103291 2.150387 11.898606 4.960478 45 H 4.108444 8.273283 9.903826 5.634089 7.126648 46 H 2.452418 5.808066 7.969582 5.652281 4.850111 47 H 5.845860 9.678926 11.457230 3.494545 8.916817 48 H 4.846294 7.696494 9.852504 3.494774 7.247755 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069812 0.000000 15 C 1.505841 2.911294 3.876085 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814346 4.491180 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458236 5.914248 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834035 5.829746 20 C 4.749061 4.804224 2.442711 4.686861 6.175455 21 C 4.906466 2.533748 3.624964 6.123704 5.439585 22 C 3.914446 4.587007 6.197631 4.757830 2.438891 23 C 5.074063 5.088470 2.797945 5.177827 6.532326 24 C 4.942240 5.582785 7.052455 5.333109 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172392 6.711957 8.344806 6.612002 4.731267 27 C 5.224580 5.847196 7.072568 5.375681 4.124306 28 C 7.364726 7.843506 9.450383 7.687259 5.979219 29 C 6.587305 7.114749 8.343134 6.648673 5.509908 30 C 7.548364 8.024805 9.455166 7.708305 6.310055 31 C 8.922860 9.347699 10.754836 9.014327 7.720508 32 H 1.094245 2.814697 2.635133 2.150012 2.107541 33 H 2.797430 1.092979 3.466706 4.151374 2.579911 34 H 2.767852 1.089768 2.829551 4.236449 3.133503 35 H 2.167194 4.189388 3.538464 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703355 4.012734 1.093103 2.717556 38 H 3.223275 2.409257 2.733545 3.788215 3.750412 39 H 3.766740 3.870757 2.131121 3.653090 4.950884 40 H 5.147800 5.092094 3.427727 5.607346 6.468995 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098079 2.873367 3.931641 6.400642 5.626441 43 H 4.948404 5.464101 7.199070 5.798116 3.498729 44 H 6.490804 4.461888 5.034047 7.289016 6.983630 45 H 6.359031 6.879097 8.609561 6.921999 4.861907 46 H 4.573186 5.258259 6.231628 4.612165 3.718028 47 H 8.303656 8.740494 10.432165 8.663670 6.875379 48 H 7.050532 7.552757 8.594975 6.975308 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648120 6.824633 0.000000 19 C 1.385340 2.783735 8.007160 0.000000 20 C 2.759369 1.391799 8.159529 2.425654 0.000000 21 C 3.770293 4.299018 6.832937 4.530036 4.985252 22 C 6.664058 7.300778 1.373746 8.017091 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924210 7.806560 1.470228 9.274902 9.174916 25 C 4.906907 4.337299 7.253847 5.578287 5.069975 26 C 9.134341 9.162824 2.510949 10.499933 10.528432 27 C 8.129771 7.592927 2.482733 9.429851 8.963019 28 C 10.331749 10.158943 3.780362 11.689536 11.537153 29 C 9.451414 8.762183 3.762700 10.734362 10.121738 30 C 10.479801 9.985239 4.273612 11.801956 11.358467 31 C 11.825689 11.203400 5.702207 13.133289 12.566738 32 H 2.738177 3.859477 4.307831 3.970260 4.827053 33 H 4.139902 4.491909 3.634721 5.471532 5.748346 34 H 2.893780 4.122799 4.799486 4.169901 5.117262 35 H 4.547223 3.840709 4.099332 5.565018 4.988876 36 H 3.346747 3.011415 5.347140 4.128573 3.849932 37 H 4.530116 4.637499 4.293214 5.492593 5.581312 38 H 4.023045 2.901097 4.936320 5.077998 4.221680 39 H 3.352811 1.084089 6.617870 3.867765 2.148219 40 H 2.152991 3.867117 8.657948 1.083438 3.411888 41 H 3.843448 2.165784 8.927993 3.401657 1.084156 42 H 3.699281 4.790505 7.109220 4.386676 5.355553 43 H 7.582528 8.339971 2.220425 8.924872 9.593253 44 H 5.794319 4.888788 7.956045 6.362379 5.528001 45 H 9.254840 9.552138 2.745106 10.623698 10.892638 46 H 7.371360 6.637286 2.671094 8.625672 7.994822 47 H 11.260850 11.187186 4.655543 12.627796 12.564477 48 H 9.793115 8.846761 4.630079 11.020838 10.172420 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 5.063885 8.855660 0.000000 24 C 7.827605 2.538461 9.809946 0.000000 25 C 2.090980 7.665369 5.625300 7.948183 0.000000 26 C 8.869151 3.026384 11.110376 1.403718 9.062895 27 C 7.996286 3.776907 9.773099 1.403218 7.763294 28 C 9.908419 4.409871 12.216133 2.425840 9.888841 29 C 9.132365 4.958865 11.008127 2.426748 8.707842 30 C 10.032641 5.218557 12.175432 2.803577 9.731550 31 C 11.259235 6.623473 13.446251 4.232192 10.808381 32 H 4.945084 4.212169 4.845075 5.688502 6.036411 33 H 3.200938 3.826942 6.131360 4.664261 3.871316 34 H 2.646437 4.615836 5.108659 6.064863 4.137499 35 H 6.403971 4.873246 5.722729 4.902780 6.523931 36 H 6.147270 5.781238 4.315749 6.398499 6.582058 37 H 7.005555 4.632296 5.935099 5.352409 7.591964 38 H 3.674879 5.668588 5.125127 5.630426 3.138569 39 H 4.680244 7.284719 3.372950 7.430688 4.273572 40 H 5.044407 8.517357 2.162736 9.989479 6.329239 41 H 5.767362 9.439581 2.145524 9.847003 5.532922 42 H 1.081130 6.952301 5.157150 8.219114 3.150568 43 H 7.618051 1.080610 9.826926 2.948439 8.470741 44 H 3.136696 8.482509 6.216929 8.509204 1.081487 45 H 9.018307 2.729624 11.352688 2.165551 9.438773 46 H 7.395739 4.042900 8.870581 2.147512 7.057065 47 H 10.758854 5.069039 13.205108 3.408739 10.799498 48 H 9.461119 5.900688 11.162475 3.409931 8.811321 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522894 8.394714 33 H 5.737295 4.985659 6.842653 6.223771 7.057510 34 H 7.087449 6.531946 8.309356 7.839551 8.647149 35 H 6.243195 4.689285 7.183876 5.876926 7.031768 36 H 7.694161 6.366688 8.754320 7.608207 8.721882 37 H 6.515621 5.540898 7.612552 6.793064 7.738470 38 H 6.950327 5.295590 7.808302 6.372775 7.561270 39 H 8.816599 7.037909 9.704911 8.114778 9.397449 40 H 11.155677 10.252735 12.394144 11.584666 12.596345 41 H 11.226111 9.504226 12.161911 10.585112 11.875161 42 H 9.192574 8.547925 10.312001 9.739844 10.566358 43 H 2.918972 4.322933 4.254899 5.323123 5.299478 44 H 9.622577 8.174491 10.336532 8.997552 10.053714 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375611 3.252963 0.000000 34 H 10.008961 2.605516 1.778923 0.000000 35 H 8.273451 3.059628 4.266715 4.747885 0.000000 36 H 10.001527 2.495852 4.718873 4.526876 1.776025 37 H 9.047423 2.476030 4.855838 4.878031 1.774296 38 H 8.729631 4.034592 2.598107 3.460081 3.490686 39 H 10.546903 4.319925 4.529530 4.581903 3.540353 40 H 13.954411 4.494529 6.149403 4.651211 6.434446 41 H 13.020488 5.807066 6.601174 6.116759 5.550743 42 H 11.839070 4.907539 3.584444 2.546366 6.838154 43 H 6.633714 5.144525 4.666053 5.396514 5.930006 44 H 11.033579 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840283 5.920947 7.093398 6.713293 46 H 4.596591 5.578250 4.518406 6.038700 3.823354 47 H 2.676191 8.953779 7.720553 9.141083 8.206111 48 H 2.676153 8.052318 6.726593 8.371749 6.088315 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994810 4.822067 0.000000 39 H 3.174311 4.711904 2.413978 0.000000 40 H 4.929045 6.135531 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410182 7.181039 4.505613 5.348155 4.682234 43 H 6.816209 5.593051 6.662770 8.345204 9.357185 44 H 7.267648 8.338407 3.663386 4.659117 7.148413 45 H 8.007962 6.736543 7.464799 9.317945 11.190509 46 H 5.532286 4.920629 4.403317 6.025969 9.500961 47 H 9.741779 8.530459 8.831888 10.759931 13.294367 48 H 7.851354 7.200012 6.471301 8.093518 11.928966 41 42 43 44 45 41 H 0.000000 42 H 6.227511 0.000000 43 H 10.484703 7.616171 0.000000 44 H 5.801615 4.167719 9.289886 0.000000 45 H 11.662320 9.219416 2.255160 10.080960 0.000000 46 H 8.488821 8.010559 4.795825 7.443538 4.298394 47 H 13.211280 11.115145 4.702440 11.253988 2.452106 48 H 10.531207 10.157112 6.345175 8.983126 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8712266480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3045 1969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000008 -0.000001577 -0.000001056 2 9 -0.000000036 -0.000000394 -0.000000418 3 9 -0.000000389 0.000001975 -0.000000066 4 8 -0.000000066 0.000000816 0.000000314 5 7 0.000000412 -0.000000114 0.000001325 6 7 -0.000000118 -0.000000407 -0.000000662 7 7 0.000000398 0.000000443 0.000001789 8 7 0.000000653 0.000000072 0.000002406 9 7 0.000000151 -0.000000534 0.000000042 10 6 -0.000000037 0.000000305 0.000000034 11 6 -0.000000211 0.000000006 -0.000000784 12 6 0.000000219 -0.000000368 0.000000587 13 6 -0.000000140 0.000000755 0.000000012 14 6 -0.000000484 0.000000676 -0.000001321 15 6 -0.000000116 -0.000000574 -0.000000802 16 6 -0.000000128 0.000000383 -0.000000195 17 6 -0.000000244 0.000001566 0.000000195 18 6 0.000000009 -0.000001055 -0.000000701 19 6 -0.000000212 0.000000777 -0.000000244 20 6 -0.000000324 0.000001986 0.000000184 21 6 0.000000527 -0.000000367 0.000001781 22 6 0.000000065 -0.000001745 -0.000000928 23 6 -0.000000306 0.000001583 -0.000000044 24 6 0.000000015 -0.000000956 -0.000000561 25 6 0.000000555 0.000000528 0.000002421 26 6 0.000000143 -0.000001574 -0.000000655 27 6 -0.000000021 -0.000000211 -0.000000314 28 6 0.000000147 -0.000001443 -0.000000585 29 6 0.000000056 -0.000000113 -0.000000088 30 6 0.000000135 -0.000000718 -0.000000265 31 6 -0.000000054 -0.000000695 -0.000000010 32 1 -0.000000218 -0.000000322 -0.000001029 33 1 0.000000301 -0.000000659 0.000000639 34 1 0.000000252 -0.000000833 0.000000355 35 1 -0.000000488 0.000001002 -0.000001097 36 1 -0.000000567 0.000001093 -0.000001331 37 1 -0.000000605 0.000000453 -0.000001907 38 1 0.000000073 0.000000875 0.000000880 39 1 -0.000000248 0.000001871 0.000000372 40 1 -0.000000199 0.000000464 -0.000000415 41 1 -0.000000401 0.000002616 0.000000331 42 1 0.000000565 -0.000000787 0.000001540 43 1 0.000000162 -0.000002336 -0.000001025 44 1 0.000000604 0.000000955 0.000002873 45 1 0.000000157 -0.000002155 -0.000000873 46 1 -0.000000109 0.000000257 -0.000000201 47 1 0.000000187 -0.000001970 -0.000000594 48 1 -0.000000073 0.000000447 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002873 RMS 0.000000895 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 0.000000019 Search for a local minimum. Step number 110 out of a maximum of 288 All quantities 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= -1.23D-11 DEPred=-1.23D-12 R= 9.96D+00 Trust test= 9.96D+00 RLast= 1.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00110 0.00230 0.00279 0.00336 0.00493 Eigenvalues --- 0.00623 0.00947 0.01245 0.01502 0.01554 Eigenvalues --- 0.01770 0.01838 0.01955 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02157 0.02168 0.02174 Eigenvalues --- 0.02184 0.02191 0.02201 0.02223 0.02232 Eigenvalues --- 0.02240 0.02263 0.02270 0.02284 0.02459 Eigenvalues --- 0.02499 0.02811 0.02956 0.04159 0.04607 Eigenvalues --- 0.04896 0.04941 0.05398 0.05463 0.05564 Eigenvalues --- 0.05610 0.05764 0.06377 0.06784 0.07263 Eigenvalues --- 0.07437 0.08498 0.08641 0.09556 0.12445 Eigenvalues --- 0.15123 0.15297 0.15785 0.15992 0.15998 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16013 Eigenvalues --- 0.16017 0.16023 0.16035 0.16592 0.17749 Eigenvalues --- 0.18129 0.19912 0.20647 0.22034 0.22331 Eigenvalues --- 0.22957 0.23160 0.23395 0.23492 0.23535 Eigenvalues --- 0.23988 0.24214 0.24657 0.24804 0.24974 Eigenvalues --- 0.25040 0.25060 0.25237 0.25488 0.25802 Eigenvalues --- 0.26127 0.27460 0.28498 0.29744 0.30578 Eigenvalues --- 0.31528 0.32726 0.33751 0.34454 0.34480 Eigenvalues --- 0.34643 0.34738 0.34905 0.35034 0.35382 Eigenvalues --- 0.35418 0.35441 0.35457 0.35502 0.35552 Eigenvalues --- 0.35585 0.35721 0.35820 0.35890 0.35942 Eigenvalues --- 0.36089 0.41337 0.41798 0.42165 0.42260 Eigenvalues --- 0.43218 0.44165 0.45151 0.45204 0.46448 Eigenvalues --- 0.46556 0.47108 0.47215 0.47489 0.47728 Eigenvalues --- 0.47950 0.48138 0.48930 0.49771 0.51979 Eigenvalues --- 0.53517 0.54565 0.55213 0.56999 0.58444 Eigenvalues --- 0.61458 0.63580 1.25627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-8.51416516D-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= 1.10106101D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 -0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 0.00000 0.00000 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2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D3 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D4 3.13416 -0.00000 0.00000 0.00001 0.00001 3.13417 D5 -2.80321 0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 -0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 -0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D10 -0.98616 -0.00000 0.00000 -0.00000 -0.00000 -0.98617 D11 1.10084 -0.00000 0.00000 -0.00000 -0.00000 1.10084 D12 -3.12433 -0.00000 0.00000 -0.00000 -0.00000 -3.12433 D13 2.11781 -0.00000 0.00000 -0.00000 -0.00000 2.11781 D14 -2.07837 -0.00000 0.00000 -0.00000 -0.00000 -2.07837 D15 -0.02035 -0.00000 0.00000 -0.00000 -0.00000 -0.02035 D16 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D17 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D18 -3.11163 -0.00000 0.00000 -0.00000 -0.00000 -3.11163 D19 0.03714 -0.00000 0.00000 -0.00000 -0.00000 0.03714 D20 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D21 -3.11986 -0.00000 0.00000 -0.00000 -0.00000 -3.11987 D22 0.00455 -0.00000 0.00000 0.00000 0.00000 0.00455 D23 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13389 D24 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00561 D25 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D26 0.00736 -0.00000 0.00000 0.00000 0.00000 0.00736 D27 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D29 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D30 -0.92511 -0.00000 0.00000 -0.00000 -0.00000 -0.92512 D31 1.24543 -0.00000 0.00000 -0.00000 -0.00000 1.24543 D32 -2.98993 -0.00000 0.00000 -0.00000 -0.00000 -2.98994 D33 -2.99522 -0.00000 0.00000 -0.00000 -0.00000 -2.99523 D34 -0.82467 -0.00000 0.00000 -0.00000 -0.00000 -0.82468 D35 1.22315 -0.00000 0.00000 -0.00000 -0.00000 1.22314 D36 1.17134 -0.00000 0.00000 -0.00000 -0.00000 1.17134 D37 -2.94129 0.00000 0.00000 -0.00000 -0.00000 -2.94130 D38 -0.89347 -0.00000 0.00000 -0.00000 -0.00000 -0.89348 D39 1.15900 0.00000 0.00000 0.00000 0.00000 1.15900 D40 -0.92547 -0.00000 0.00000 0.00000 0.00000 -0.92547 D41 -3.02598 -0.00000 0.00000 0.00000 0.00000 -3.02598 D42 -3.07281 0.00000 0.00000 0.00000 0.00000 -3.07281 D43 1.12590 -0.00000 0.00000 0.00000 0.00000 1.12590 D44 -0.97461 0.00000 0.00000 -0.00000 -0.00000 -0.97461 D45 -0.96650 0.00000 0.00000 0.00000 0.00000 -0.96650 D46 -3.05097 -0.00000 0.00000 0.00000 0.00000 -3.05097 D47 1.13171 0.00000 0.00000 0.00000 0.00000 1.13171 D48 -3.09827 -0.00000 0.00000 -0.00000 -0.00000 -3.09827 D49 0.04798 -0.00000 0.00000 -0.00000 -0.00000 0.04798 D50 1.12400 -0.00000 0.00000 -0.00000 -0.00000 1.12400 D51 -2.01293 -0.00000 0.00000 -0.00000 -0.00000 -2.01293 D52 -0.98887 0.00000 0.00000 -0.00000 -0.00000 -0.98887 D53 2.15738 0.00000 0.00000 -0.00000 -0.00000 2.15738 D54 1.12337 -0.00000 0.00000 0.00000 0.00000 1.12337 D55 -0.97954 -0.00000 0.00000 0.00000 0.00000 -0.97954 D56 -3.06759 -0.00000 0.00000 0.00000 0.00000 -3.06759 D57 -1.07617 0.00000 0.00000 0.00000 0.00000 -1.07617 D58 3.10410 0.00000 0.00000 0.00000 0.00000 3.10410 D59 1.01605 0.00000 0.00000 0.00000 0.00000 1.01605 D60 -3.12209 -0.00000 0.00000 0.00000 0.00000 -3.12209 D61 1.05818 -0.00000 0.00000 0.00000 0.00000 1.05818 D62 -1.02986 -0.00000 0.00000 0.00000 0.00000 -1.02986 D63 1.92777 -0.00000 0.00000 -0.00001 -0.00001 1.92775 D64 -1.24531 -0.00000 0.00000 -0.00001 -0.00001 -1.24532 D65 -2.17287 -0.00000 0.00000 -0.00002 -0.00002 -2.17289 D66 0.93724 -0.00000 0.00000 -0.00001 -0.00001 0.93722 D67 -0.10992 -0.00000 0.00000 -0.00001 -0.00001 -0.10993 D68 3.00019 -0.00000 0.00000 -0.00001 -0.00001 3.00018 D69 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D70 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D71 3.13491 -0.00000 0.00000 0.00000 0.00000 3.13491 D72 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D73 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D74 0.00837 -0.00000 0.00000 0.00000 0.00000 0.00837 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00433 D76 -3.12887 -0.00000 0.00000 -0.00000 -0.00000 -3.12887 D77 -3.13788 -0.00000 0.00000 -0.00000 -0.00000 -3.13788 D78 0.00366 0.00000 0.00000 -0.00000 -0.00000 0.00365 D79 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D80 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D81 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D82 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D83 3.13217 0.00000 0.00000 0.00000 0.00000 3.13217 D84 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D85 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D86 -3.13714 -0.00000 0.00000 -0.00001 -0.00001 -3.13714 D87 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D88 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D89 -3.06414 -0.00000 0.00000 -0.00005 -0.00005 -3.06420 D90 0.07831 -0.00000 0.00000 -0.00005 -0.00005 0.07825 D91 0.08102 -0.00000 0.00000 -0.00006 -0.00006 0.08096 D92 -3.05972 -0.00000 0.00000 -0.00006 -0.00006 -3.05977 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D95 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D96 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D101 -3.13727 -0.00000 0.00000 -0.00000 -0.00000 -3.13727 D102 0.00979 -0.00000 0.00000 -0.00001 -0.00001 0.00979 D103 0.00348 0.00000 0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 0.00000 -0.00001 -0.00001 -3.13265 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14085 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 0.00000 0.00000 3.13437 D112 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-9.232051D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595293 2.560098 2 9 0 -3.572669 -1.272266 1.666707 3 9 0 -6.950202 -1.307321 -1.571084 4 8 0 -0.926175 0.488299 -1.189484 5 7 0 -2.337252 2.045229 0.855977 6 7 0 1.552299 -0.731093 0.280553 7 7 0 -2.056194 2.825219 -0.211332 8 7 0 -3.813796 3.660734 0.926677 9 7 0 8.536344 1.812189 -1.368969 10 6 0 -1.598769 -0.113586 -0.111398 11 6 0 -0.842048 -1.436828 0.230529 12 6 0 -1.565817 0.843140 1.104103 13 6 0 -3.049142 -0.441381 -0.492669 14 6 0 -0.675950 -2.318588 -1.010147 15 6 0 0.497082 -1.198517 0.876666 16 6 0 -3.964459 -0.998949 0.401755 17 6 0 -3.519974 -0.193041 -1.784364 18 6 0 2.634598 -0.650791 1.128934 19 6 0 -5.275867 -1.299036 0.071114 20 6 0 -4.827794 -0.476984 -2.166576 21 6 0 -3.386783 2.555504 1.518557 22 6 0 2.388948 -1.078340 2.411134 23 6 0 -5.685237 -1.026160 -1.225834 24 6 0 3.909278 -0.131162 0.612458 25 6 0 -2.971912 3.777371 -0.126776 26 6 0 5.071601 -0.109650 1.399201 27 6 0 3.974885 0.359386 -0.700584 28 6 0 6.261743 0.388740 0.895847 29 6 0 5.160124 0.859845 -1.215764 30 6 0 6.313204 0.878164 -0.418294 31 6 0 7.538601 1.392799 -0.942216 32 1 0 -1.464038 -1.965964 0.958895 33 1 0 -0.528810 1.131599 1.293867 34 1 0 -1.974411 0.369029 1.996215 35 1 0 -0.042104 -1.822153 -1.746423 36 1 0 -1.646865 -2.529384 -1.465649 37 1 0 -0.212384 -3.269211 -0.733924 38 1 0 -1.187110 1.430094 -1.201669 39 1 0 -2.826931 0.228623 -2.503488 40 1 0 -5.949624 -1.729877 0.802049 41 1 0 -5.179899 -0.279686 -3.172802 42 1 0 -3.793327 2.101900 2.411758 43 1 0 3.058309 -1.114275 3.258708 44 1 0 -3.024283 4.579920 -0.849817 45 1 0 5.054319 -0.489603 2.415237 46 1 0 3.078629 0.343116 -1.310272 47 1 0 7.153822 0.399581 1.512873 48 1 0 5.198829 1.237906 -2.231895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610422 4.273330 6.297522 0.000000 5 N 5.076671 3.631709 6.197542 2.932419 0.000000 6 N 2.562273 5.336627 8.720845 3.129019 4.813282 7 N 5.930672 4.755640 6.548140 2.773972 1.351490 8 N 7.158649 4.994024 6.384155 4.783392 2.189757 9 N 9.352238 12.859136 15.798902 9.556367 11.101342 10 C 3.861740 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673142 2.969667 6.385352 2.407405 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916893 4.080603 6.379934 2.823720 5.028444 15 C 1.749970 4.146382 7.839985 3.023241 4.307641 16 C 5.231484 1.352149 3.591915 3.738331 3.481543 17 C 6.260151 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261437 9.979455 4.399055 5.662360 19 C 6.538939 2.333992 2.345268 4.868624 4.520572 20 C 7.406452 4.111189 2.355565 4.136317 4.658346 21 C 5.961497 3.835144 6.096332 4.202549 1.341979 22 C 1.712089 6.011045 10.155305 5.138954 5.874706 23 C 7.499629 3.590308 1.341039 4.994355 4.997637 24 C 3.978994 7.641537 11.139099 5.197339 6.619299 25 C 7.073805 5.392247 6.615658 4.016514 2.090194 26 C 4.702538 8.726205 12.441092 6.559890 7.734967 27 C 4.976474 8.076628 11.085721 4.927071 6.716251 28 C 6.077493 10.003441 13.546877 7.484964 8.757184 29 C 6.294000 9.440138 12.307838 6.097685 7.868157 30 C 6.766618 10.329669 13.491598 7.290770 8.821349 31 C 8.191202 11.720468 14.751662 8.516554 10.059405 32 H 2.768309 2.329922 6.077219 3.305788 4.106429 33 H 3.272545 3.896492 7.442483 2.595914 2.072904 34 H 3.416595 2.314488 6.347777 3.355846 2.059476 35 H 4.387108 4.941328 6.929474 2.535734 5.195847 36 H 4.784287 3.885965 5.443340 3.114815 5.176260 37 H 3.821660 4.587192 7.067393 3.851742 5.940212 38 H 5.206635 4.606650 6.390865 0.977350 2.436211 39 H 6.469802 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570400 2.609880 5.841366 5.225280 41 H 8.361932 5.195118 2.599135 4.755789 5.451324 42 H 5.869979 3.462482 6.119778 4.877829 2.131624 43 H 2.446470 6.821239 11.114606 6.183104 6.698333 44 H 8.006789 6.393880 7.112853 4.610725 3.131517 45 H 4.433281 8.694699 12.675487 7.051001 7.968186 46 H 4.908833 7.464022 10.167075 4.009254 6.076314 47 H 6.775795 10.857088 14.537806 8.520385 9.655059 48 H 7.117699 9.921655 12.430359 6.258131 8.184085 6 7 8 9 10 6 N 0.000000 7 N 5.090238 0.000000 8 N 6.964237 2.254399 0.000000 9 N 7.613546 10.703654 12.696971 0.000000 10 C 3.234837 2.975869 4.497715 10.392815 0.000000 11 C 2.496690 4.453586 5.941468 10.053295 1.562213 12 C 3.588746 2.428883 3.608839 10.445516 1.547208 13 C 4.674940 3.425751 4.407560 11.835116 1.535057 14 C 3.025085 5.385344 7.024932 10.102397 2.553699 15 C 1.298968 4.888088 6.496037 8.873385 2.558503 16 C 5.524586 4.317593 4.691577 12.934760 2.577534 17 C 5.502848 3.704993 4.720981 12.228994 2.548756 18 C 1.377523 5.990199 7.759635 6.865595 4.443918 19 C 6.854945 5.239804 5.241084 14.231329 3.867771 20 C 6.838026 4.733845 5.264705 13.582219 3.844791 21 C 6.060438 2.199029 1.324460 12.290292 3.602470 22 C 2.315154 6.471042 7.945846 7.773983 4.816202 23 C 7.398527 5.388162 5.486582 14.502761 4.332895 24 C 2.454675 6.708627 8.609477 5.395591 5.555435 25 C 6.400051 1.323738 1.353564 11.740738 4.126173 26 C 3.744737 7.874817 9.663817 4.833288 6.839281 27 C 2.832083 6.534035 8.614547 4.833662 5.624630 28 C 4.879701 8.737869 10.593554 3.511325 7.940688 29 C 4.217398 7.546312 9.641902 3.511309 6.917357 30 C 5.073885 8.595387 10.588096 2.592014 7.979791 31 C 6.468531 9.728623 11.726603 1.163399 9.297902 32 H 3.329166 4.967445 6.097715 10.940797 2.143591 33 H 2.971101 2.732559 4.162030 9.472640 2.161034 34 H 4.073260 3.303456 3.919512 11.130280 2.194551 35 H 2.800208 5.292554 7.171692 9.324199 2.831204 36 H 4.064200 5.514765 6.981145 11.070516 2.769908 37 H 3.253508 6.388647 7.984479 10.137265 3.502509 38 H 3.791052 1.918970 4.050320 9.732396 1.934193 39 H 5.277272 3.548285 4.951699 11.529043 2.710643 40 H 7.586064 6.077387 5.799653 15.069930 4.730403 41 H 7.579705 5.307379 5.847981 13.991608 4.714263 42 H 6.414328 3.228223 2.153102 12.899559 4.011331 43 H 3.359212 7.329320 8.687054 7.745221 5.835013 44 H 7.101387 2.103291 2.150387 11.898653 4.960478 45 H 4.108447 8.273228 9.903766 5.634089 7.126630 46 H 2.452413 5.808176 7.969696 5.652280 4.850147 47 H 5.845862 9.678894 11.457198 3.494545 8.916807 48 H 4.846290 7.696596 9.852618 3.494774 7.247784 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911297 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814342 4.491182 17 C 3.574645 3.638082 1.397080 3.633983 4.922276 18 C 3.675874 4.458243 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834030 5.829748 20 C 4.749061 4.804223 2.442711 4.686859 6.175455 21 C 4.906466 2.533748 3.624963 6.123703 5.439587 22 C 3.914446 4.587002 6.197629 4.757833 2.438891 23 C 5.074063 5.088469 2.797945 5.177823 6.532326 24 C 4.942240 5.582800 7.052457 5.333104 3.584987 25 C 5.643745 3.478775 4.235294 6.573622 6.148193 26 C 6.172394 6.711946 8.344800 6.612013 4.731268 27 C 5.224576 5.847247 7.072581 5.375652 4.124305 28 C 7.364727 7.843504 9.450379 7.687264 5.979220 29 C 6.587302 7.114798 8.343147 6.648645 5.509907 30 C 7.548363 8.024830 9.455171 7.708293 6.310055 31 C 8.922858 9.347726 10.754841 9.014314 7.720507 32 H 1.094245 2.814695 2.635136 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829550 4.236449 3.133507 35 H 2.167193 4.189390 3.538461 1.091014 2.749589 36 H 2.172195 4.240768 2.696818 1.092974 3.442986 37 H 2.164318 4.703356 4.012732 1.093103 2.717557 38 H 3.223275 2.409257 2.733545 3.788217 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950882 40 H 5.147799 5.092093 3.427726 5.607341 6.468997 41 H 5.633701 5.710888 3.427738 5.396273 7.033531 42 H 5.098078 2.873367 3.931639 6.400640 5.626444 43 H 4.948404 5.464096 7.199068 5.798119 3.498729 44 H 6.490805 4.461888 5.034048 7.289018 6.983630 45 H 6.359036 6.879061 8.609549 6.922025 4.861910 46 H 4.573180 5.258337 6.231652 4.612115 3.718025 47 H 8.303659 8.740478 10.432157 8.663683 6.875381 48 H 7.050527 7.552825 8.594995 6.975267 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648124 6.824631 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391798 8.159527 2.425654 0.000000 21 C 3.770292 4.299015 6.832946 4.530034 4.985249 22 C 6.664059 7.300775 1.373746 8.017093 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924215 7.806559 1.470228 9.274905 9.174914 25 C 4.906907 4.337297 7.253852 5.578287 5.069973 26 C 9.134338 9.162817 2.510949 10.499931 10.528425 27 C 8.129785 7.592935 2.482733 9.429861 8.963024 28 C 10.331748 10.158937 3.780363 11.689535 11.537147 29 C 9.451428 8.762190 3.762700 10.734371 10.121742 30 C 10.479808 9.985240 4.273612 11.801961 11.358466 31 C 11.825696 11.203400 5.702207 13.133293 12.566737 32 H 2.738179 3.859481 4.307831 3.970262 4.827057 33 H 4.139901 4.491908 3.634730 5.471532 5.748345 34 H 2.893779 4.122798 4.799496 4.169900 5.117261 35 H 4.547219 3.840706 4.099329 5.565012 4.988871 36 H 3.346740 3.011414 5.347139 4.128566 3.849930 37 H 4.530112 4.637498 4.293212 5.492589 5.581311 38 H 4.023045 2.901096 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617866 3.867765 2.148219 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165784 8.927990 3.401657 1.084156 42 H 3.699279 4.790503 7.109231 4.386673 5.355549 43 H 7.582529 8.339967 2.220425 8.924874 9.593252 44 H 5.794320 4.888788 7.956049 6.362379 5.528000 45 H 9.254831 9.552125 2.745107 10.623692 10.892628 46 H 7.371381 6.637303 2.671093 8.625688 7.994832 47 H 11.260845 11.187176 4.655543 12.627792 12.564467 48 H 9.793134 8.846774 4.630079 11.020852 10.172428 21 22 23 24 25 21 C 0.000000 22 C 6.881903 0.000000 23 C 5.063882 8.855661 0.000000 24 C 7.827624 2.538461 9.809947 0.000000 25 C 2.090980 7.665360 5.625299 7.948199 0.000000 26 C 8.869135 3.026384 11.110372 1.403718 9.062872 27 C 7.996354 3.776909 9.773105 1.403218 7.763366 28 C 9.908415 4.409871 12.216129 2.425840 9.888830 29 C 9.132436 4.958867 11.008132 2.426748 8.707919 30 C 10.032677 5.218559 12.175432 2.803578 9.731585 31 C 11.259276 6.623474 13.446252 4.232192 10.808423 32 H 4.945082 4.212170 4.845079 5.688501 6.036411 33 H 3.200938 3.826934 6.131359 4.664280 3.871316 34 H 2.646437 4.615835 5.108658 6.064880 4.137499 35 H 6.403972 4.873249 5.722723 4.902774 6.523933 36 H 6.147267 5.781242 4.315744 6.398493 6.582059 37 H 7.005554 4.632303 5.935096 5.352401 7.591965 38 H 3.674880 5.668578 5.125127 5.630430 3.138570 39 H 4.680242 7.284714 3.372950 7.430685 4.273570 40 H 5.044406 8.517360 2.162736 9.989483 6.329239 41 H 5.767359 9.439578 2.145524 9.846999 5.532920 42 H 1.081130 6.952299 5.157146 8.219135 3.150568 43 H 7.618045 1.080610 9.826927 2.948441 8.470730 44 H 3.136696 8.482498 6.216929 8.509219 1.081487 45 H 9.018255 2.729621 11.352681 2.165551 9.438712 46 H 7.395843 4.042902 8.870591 2.147512 7.057182 47 H 10.758828 5.069038 13.205101 3.408739 10.799463 48 H 9.461220 5.900690 11.162484 3.409931 8.811437 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522889 8.394713 33 H 5.737282 4.985721 6.842651 6.223831 7.057540 34 H 7.087443 6.531993 8.309358 7.839598 8.647174 35 H 6.243205 4.689253 7.183880 5.876895 7.031755 36 H 7.694171 6.366662 8.754324 7.608180 8.721870 37 H 6.515639 5.540853 7.612561 6.793020 7.738452 38 H 6.950309 5.295629 7.808290 6.372814 7.561283 39 H 8.816588 7.037916 9.704902 8.114784 9.397447 40 H 11.155677 10.252745 12.394145 11.584676 12.596351 41 H 11.226103 9.504228 12.161903 10.585113 11.875157 42 H 9.192562 8.547991 10.312000 9.739913 10.566395 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622551 8.174565 10.336518 8.997632 10.053748 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375644 3.252960 0.000000 34 H 10.008989 2.605514 1.778923 0.000000 35 H 8.273437 3.059628 4.266720 4.747886 0.000000 36 H 10.001514 2.495852 4.718874 4.526873 1.776025 37 H 9.047402 2.476030 4.855840 4.878030 1.774296 38 H 8.729647 4.034592 2.598107 3.460081 3.490688 39 H 10.546901 4.319928 4.529529 4.581903 3.540351 40 H 13.954417 4.494531 6.149402 4.651210 6.434440 41 H 13.020483 5.807071 6.601174 6.116757 5.550738 42 H 11.839112 4.907536 3.584444 2.546365 6.838153 43 H 6.633717 5.144526 4.666044 5.396513 5.930008 44 H 11.033621 6.968098 4.765888 5.189771 7.119257 45 H 4.581220 6.840290 5.920903 7.093368 6.713318 46 H 4.596591 5.578242 4.518502 6.038769 3.823296 47 H 2.676191 8.953782 7.720534 9.141071 8.206124 48 H 2.676153 8.052311 6.726674 8.371811 6.088269 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174314 4.711905 2.413976 0.000000 40 H 4.929037 6.135526 6.056554 4.951112 0.000000 41 H 4.523035 6.289800 4.769810 2.498563 4.300578 42 H 6.410178 7.181037 4.505613 5.348152 4.682231 43 H 6.816212 5.593058 6.662759 8.345198 9.357189 44 H 7.267650 8.338408 3.663387 4.659116 7.148413 45 H 8.007987 6.736587 7.464763 9.317930 11.190506 46 H 5.532240 4.920553 4.403390 6.025986 9.500976 47 H 9.741792 8.530482 8.831865 10.759917 13.294365 48 H 7.851314 7.199948 6.471361 8.093531 11.928979 41 42 43 44 45 41 H 0.000000 42 H 6.227507 0.000000 43 H 10.484700 7.616169 0.000000 44 H 5.801613 4.167719 9.289874 0.000000 45 H 11.662310 9.219368 2.255153 10.080895 0.000000 46 H 8.488827 8.010656 4.795830 7.443659 4.298394 47 H 13.211270 11.115123 4.702438 11.253948 2.452105 48 H 10.531211 10.157208 6.345180 8.983249 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8708663468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1407. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2469 2095. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2069. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000012 -0.000001599 -0.000001009 2 9 -0.000000079 -0.000000404 -0.000000432 3 9 -0.000000358 0.000001983 -0.000000054 4 8 -0.000000062 0.000000836 0.000000309 5 7 0.000000631 -0.000000138 0.000001113 6 7 0.000000042 -0.000000328 -0.000000611 7 7 0.000000294 0.000000386 0.000001935 8 7 0.000000585 0.000000246 0.000002273 9 7 0.000000080 -0.000000546 0.000000080 10 6 0.000000014 0.000000254 0.000000060 11 6 -0.000000234 0.000000008 -0.000000876 12 6 0.000000172 -0.000000267 0.000000652 13 6 -0.000000099 0.000000780 -0.000000003 14 6 -0.000000504 0.000000677 -0.000001333 15 6 -0.000000164 -0.000000591 -0.000000748 16 6 -0.000000165 0.000000333 -0.000000083 17 6 -0.000000302 0.000001579 0.000000095 18 6 0.000000083 -0.000001056 -0.000000711 19 6 -0.000000236 0.000000783 -0.000000258 20 6 -0.000000344 0.000001967 0.000000227 21 6 0.000000583 -0.000000406 0.000001788 22 6 0.000000100 -0.000001726 -0.000001071 23 6 -0.000000300 0.000001594 -0.000000086 24 6 -0.000000022 -0.000000967 -0.000000567 25 6 0.000000578 0.000000466 0.000002465 26 6 -0.000000040 -0.000001617 -0.000000707 27 6 -0.000000068 -0.000000270 -0.000000131 28 6 0.000000129 -0.000001605 -0.000000252 29 6 -0.000000281 -0.000000099 -0.000000255 30 6 -0.000000034 -0.000000769 -0.000000212 31 6 0.000000482 -0.000000483 -0.000000253 32 1 -0.000000248 -0.000000315 -0.000001033 33 1 0.000000281 -0.000000664 0.000000638 34 1 0.000000277 -0.000000843 0.000000360 35 1 -0.000000467 0.000001016 -0.000001118 36 1 -0.000000573 0.000001103 -0.000001306 37 1 -0.000000590 0.000000459 -0.000001887 38 1 0.000000085 0.000000841 0.000000891 39 1 -0.000000243 0.000001846 0.000000372 40 1 -0.000000205 0.000000470 -0.000000414 41 1 -0.000000394 0.000002610 0.000000342 42 1 0.000000528 -0.000000817 0.000001636 43 1 0.000000126 -0.000002326 -0.000001042 44 1 0.000000591 0.000000953 0.000002876 45 1 0.000000204 -0.000002189 -0.000000925 46 1 -0.000000079 0.000000307 -0.000000193 47 1 0.000000267 -0.000001988 -0.000000606 48 1 -0.000000029 0.000000518 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002876 RMS 0.000000900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000065 Search for a local minimum. Step number 111 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 111 DE= 5.00D-12 DEPred=-9.23D-12 R=-5.42D-01 Trust test=-5.42D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00112 0.00205 0.00308 0.00340 0.00496 Eigenvalues --- 0.00621 0.00949 0.01244 0.01503 0.01557 Eigenvalues --- 0.01769 0.01840 0.01955 0.02035 0.02053 Eigenvalues --- 0.02118 0.02125 0.02157 0.02168 0.02173 Eigenvalues --- 0.02184 0.02192 0.02201 0.02224 0.02232 Eigenvalues --- 0.02239 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02811 0.02956 0.04154 0.04614 Eigenvalues --- 0.04921 0.04939 0.05387 0.05457 0.05563 Eigenvalues --- 0.05602 0.05763 0.06339 0.06797 0.07262 Eigenvalues --- 0.07426 0.08482 0.08641 0.09550 0.12451 Eigenvalues --- 0.15124 0.15283 0.15785 0.15991 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16018 0.16022 0.16029 0.16594 0.17748 Eigenvalues --- 0.18092 0.19931 0.20600 0.22035 0.22328 Eigenvalues --- 0.22961 0.23178 0.23404 0.23482 0.23540 Eigenvalues --- 0.23990 0.24223 0.24641 0.24814 0.24977 Eigenvalues --- 0.25036 0.25070 0.25235 0.25496 0.25799 Eigenvalues --- 0.26072 0.27468 0.28496 0.29715 0.30592 Eigenvalues --- 0.31535 0.32732 0.33751 0.34452 0.34480 Eigenvalues --- 0.34642 0.34739 0.34909 0.35034 0.35381 Eigenvalues --- 0.35417 0.35442 0.35459 0.35502 0.35552 Eigenvalues --- 0.35585 0.35719 0.35820 0.35891 0.35946 Eigenvalues --- 0.36085 0.41341 0.41795 0.42211 0.42270 Eigenvalues --- 0.43243 0.44189 0.45154 0.45209 0.46482 Eigenvalues --- 0.46556 0.47119 0.47206 0.47488 0.47728 Eigenvalues --- 0.47953 0.48138 0.48930 0.49770 0.51961 Eigenvalues --- 0.53533 0.54564 0.55213 0.56997 0.58445 Eigenvalues --- 0.61448 0.63563 1.25627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-6.77470197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28818 0.71182 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 -0.00000 0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 -0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 -0.00000 0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 -0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 0.00000 1.87413 A10 1.90443 -0.00000 -0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 0.00000 -0.00000 0.00000 -0.00000 1.93151 A12 1.91931 0.00000 -0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 -0.00000 0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 0.00000 1.94227 A16 1.97211 0.00000 0.00000 -0.00000 0.00000 1.97211 A17 1.85453 0.00000 -0.00000 0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 -0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 -0.00000 0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 -0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 -0.00000 0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 -0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 -0.00000 0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 -0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 -0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 -0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 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0.00000 1.92709 A55 2.14416 0.00000 -0.00000 0.00000 0.00000 2.14416 A56 2.21190 0.00000 -0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 -0.00000 0.00000 -0.00000 1.92297 A58 2.10571 -0.00000 0.00000 -0.00000 0.00000 2.10571 A59 2.25449 -0.00000 -0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 -0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 0.00000 2.08493 A62 2.12926 0.00000 -0.00000 0.00000 -0.00000 2.12926 A63 2.12519 -0.00000 -0.00000 0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 -0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 -0.00000 0.00000 2.07189 A66 2.00203 0.00000 -0.00000 0.00000 0.00000 2.00203 A67 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 0.00000 -0.00000 0.00000 -0.00000 2.10989 A70 2.10173 0.00000 -0.00000 0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 -0.00000 0.00000 2.07155 A72 2.11072 0.00000 -0.00000 0.00000 -0.00000 2.11072 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.902615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595305 2.560098 2 9 0 -3.572668 -1.272254 1.666716 3 9 0 -6.950208 -1.307321 -1.571069 4 8 0 -0.926174 0.488286 -1.189493 5 7 0 -2.337242 2.045233 0.855961 6 7 0 1.552297 -0.731094 0.280556 7 7 0 -2.056182 2.825215 -0.211353 8 7 0 -3.813783 3.660741 0.926650 9 7 0 8.536333 1.812218 -1.368956 10 6 0 -1.598768 -0.113591 -0.111401 11 6 0 -0.842050 -1.436832 0.230533 12 6 0 -1.565811 0.843143 1.104093 13 6 0 -3.049143 -0.441385 -0.492667 14 6 0 -0.675953 -2.318600 -1.010139 15 6 0 0.497081 -1.198521 0.876669 16 6 0 -3.964459 -0.998945 0.401762 17 6 0 -3.519977 -0.193052 -1.784363 18 6 0 2.634597 -0.650796 1.128936 19 6 0 -5.275869 -1.299030 0.071126 20 6 0 -4.827798 -0.476994 -2.166570 21 6 0 -3.386772 2.555515 1.518538 22 6 0 2.388949 -1.078352 2.411134 23 6 0 -5.685241 -1.026162 -1.225823 24 6 0 3.909275 -0.131163 0.612461 25 6 0 -2.971898 3.777370 -0.126803 26 6 0 5.071611 -0.109695 1.399188 27 6 0 3.974868 0.359436 -0.700563 28 6 0 6.261751 0.388703 0.895836 29 6 0 5.160106 0.859903 -1.215740 30 6 0 6.313197 0.878178 -0.418286 31 6 0 7.538592 1.392821 -0.942205 32 1 0 -1.464042 -1.965963 0.958901 33 1 0 -0.528802 1.131599 1.293854 34 1 0 -1.974404 0.369039 1.996209 35 1 0 -0.042107 -1.822169 -1.746418 36 1 0 -1.646869 -2.529396 -1.465639 37 1 0 -0.212389 -3.269221 -0.733911 38 1 0 -1.187106 1.430081 -1.201682 39 1 0 -2.826934 0.228605 -2.503491 40 1 0 -5.949625 -1.729864 0.802066 41 1 0 -5.179905 -0.279702 -3.172797 42 1 0 -3.793317 2.101917 2.411742 43 1 0 3.058311 -1.114286 3.258708 44 1 0 -3.024268 4.579914 -0.849850 45 1 0 5.054340 -0.489692 2.415208 46 1 0 3.078604 0.343200 -1.310238 47 1 0 7.153839 0.399508 1.512850 48 1 0 5.198800 1.238004 -2.231856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610429 4.273331 6.297522 0.000000 5 N 5.076683 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336624 8.720845 3.129017 4.813273 7 N 5.930684 4.755641 6.548142 2.773971 1.351490 8 N 7.158662 4.994024 6.384153 4.783390 2.189757 9 N 9.352237 12.859128 15.798903 9.556362 11.101315 10 C 3.861746 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673153 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916888 4.080606 6.379937 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231484 1.352149 3.591915 3.738332 3.481544 17 C 6.260154 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261433 9.979455 4.399057 5.662355 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961509 3.835144 6.096331 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138960 5.874711 23 C 7.499629 3.590307 1.341039 4.994356 4.997638 24 C 3.978994 7.641532 11.139099 5.197338 6.619288 25 C 7.073817 5.392248 6.615658 4.016513 2.090195 26 C 4.702538 8.726205 12.441095 6.559899 7.734979 27 C 4.976473 8.076616 11.085718 4.927055 6.716205 28 C 6.077493 10.003440 13.546880 7.484970 8.757189 29 C 6.293999 9.440126 12.307835 6.097671 7.868111 30 C 6.766618 10.329662 13.491598 7.290766 8.821327 31 C 8.191202 11.720460 14.751663 8.516549 10.059381 32 H 2.768308 2.329923 6.077217 3.305788 4.106430 33 H 3.272559 3.896493 7.442484 2.595914 2.072904 34 H 3.416604 2.314488 6.347778 3.355846 2.059476 35 H 4.387104 4.941331 6.929478 2.535733 5.195846 36 H 4.784283 3.885969 5.443343 3.114813 5.176260 37 H 3.821650 4.587195 7.067395 3.851740 5.940212 38 H 5.206644 4.606651 6.390866 0.977350 2.436210 39 H 6.469806 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451325 42 H 5.869991 3.462482 6.119775 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183110 6.698339 44 H 8.006802 6.393881 7.112854 4.610724 3.131517 45 H 4.433280 8.694705 12.675491 7.051018 7.968223 46 H 4.908832 7.464004 10.167070 4.009224 6.076242 47 H 6.775795 10.857090 14.537811 8.520396 9.655078 48 H 7.117698 9.921638 12.430354 6.258107 8.184019 6 7 8 9 10 6 N 0.000000 7 N 5.090229 0.000000 8 N 6.964228 2.254399 0.000000 9 N 7.613547 10.703625 12.696937 0.000000 10 C 3.234834 2.975869 4.497713 10.392808 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588737 2.428883 3.608840 10.445496 1.547208 13 C 4.674938 3.425753 4.407559 11.835111 1.535057 14 C 3.025089 5.385343 7.024930 10.102407 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524584 4.317595 4.691576 12.934755 2.577534 17 C 5.502848 3.704995 4.720979 12.228993 2.548756 18 C 1.377523 5.990195 7.759631 6.865595 4.443917 19 C 6.854944 5.239806 5.241082 14.231325 3.867771 20 C 6.838026 4.733848 5.264703 13.582220 3.844791 21 C 6.060428 2.199029 1.324460 12.290262 3.602469 22 C 2.315154 6.471048 7.945853 7.773982 4.816205 23 C 7.398526 5.388165 5.486580 14.502760 4.332895 24 C 2.454675 6.708616 8.609465 5.395591 5.555432 25 C 6.400041 1.323738 1.353564 11.740705 4.126173 26 C 3.744736 7.874831 9.663834 4.833288 6.839287 27 C 2.832085 6.533985 8.614495 4.833662 5.624614 28 C 4.879700 8.737876 10.593562 3.511325 7.940691 29 C 4.217400 7.546261 9.641846 3.511309 6.917342 30 C 5.073885 8.595364 10.588070 2.592014 7.979785 31 C 6.468531 9.728597 11.726572 1.163399 9.297895 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971089 2.732558 4.162030 9.472617 2.161034 34 H 4.073251 3.303456 3.919512 11.130260 2.194551 35 H 2.800213 5.292552 7.171690 9.324210 2.831203 36 H 4.064203 5.514765 6.981144 11.070527 2.769908 37 H 3.253514 6.388646 7.984478 10.137281 3.502509 38 H 3.791047 1.918969 4.050318 9.732383 1.934193 39 H 5.277272 3.548287 4.951697 11.529043 2.710643 40 H 7.586063 6.077389 5.799652 15.069926 4.730404 41 H 7.579706 5.307382 5.847978 13.991611 4.714263 42 H 6.414319 3.228223 2.153102 12.899530 4.011330 43 H 3.359212 7.329327 8.687062 7.745219 5.835016 44 H 7.101377 2.103291 2.150387 11.898618 4.960478 45 H 4.108445 8.273267 9.903812 5.634089 7.126643 46 H 2.452417 5.808096 7.969614 5.652281 4.850121 47 H 5.845860 9.678916 11.457224 3.494545 8.916815 48 H 4.846293 7.696521 9.852536 3.494774 7.247763 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587006 6.197631 4.757830 2.438891 23 C 5.074063 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582790 7.052455 5.333107 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172392 6.711955 8.344805 6.612005 4.731267 27 C 5.224579 5.847211 7.072571 5.375673 4.124306 28 C 7.364726 7.843507 9.450382 7.687260 5.979219 29 C 6.587304 7.114763 8.343137 6.648664 5.509908 30 C 7.548364 8.024813 9.455167 7.708301 6.310055 31 C 8.922859 9.347707 10.754837 9.014323 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466706 4.151375 2.579911 34 H 2.767853 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788216 3.750411 39 H 3.766740 3.870757 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626443 43 H 4.948404 5.464100 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034048 7.289016 6.983629 45 H 6.359032 6.879088 8.609558 6.922006 4.861908 46 H 4.573184 5.258282 6.231635 4.612151 3.718027 47 H 8.303657 8.740491 10.432163 8.663673 6.875380 48 H 7.050531 7.552777 8.594980 6.975296 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299014 6.832942 4.530033 4.985247 22 C 6.664058 7.300777 1.373746 8.017092 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806560 1.470228 9.274903 9.174915 25 C 4.906907 4.337297 7.253848 5.578287 5.069973 26 C 9.134340 9.162822 2.510949 10.499933 10.528430 27 C 8.129775 7.592929 2.482733 9.429854 8.963020 28 C 10.331749 10.158941 3.780362 11.689536 11.537151 29 C 9.451418 8.762184 3.762700 10.734364 10.121739 30 C 10.479804 9.985239 4.273612 11.801957 11.358467 31 C 11.825691 11.203400 5.702207 13.133290 12.566737 32 H 2.738177 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634724 5.471532 5.748346 34 H 2.893779 4.122798 4.799490 4.169900 5.117261 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347139 4.128570 3.849931 37 H 4.530114 4.637499 4.293213 5.492592 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790500 7.109226 4.386671 5.355546 43 H 7.582529 8.339970 2.220425 8.924873 9.593253 44 H 5.794321 4.888788 7.956045 6.362380 5.528001 45 H 9.254838 9.552135 2.745106 10.623697 10.892635 46 H 7.371365 6.637290 2.671093 8.625676 7.994824 47 H 11.260849 11.187183 4.655543 12.627796 12.564474 48 H 9.793120 8.846764 4.630079 11.020842 10.172421 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827612 2.538461 9.809947 0.000000 25 C 2.090980 7.665366 5.625299 7.948188 0.000000 26 C 8.869150 3.026384 11.110376 1.403718 9.062889 27 C 7.996306 3.776907 9.773100 1.403218 7.763313 28 C 9.908421 4.409871 12.216132 2.425840 9.888838 29 C 9.132386 4.958866 11.008128 2.426748 8.707863 30 C 10.032653 5.218558 12.175432 2.803577 9.731560 31 C 11.259249 6.623473 13.446251 4.232192 10.808393 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826940 6.131359 4.664268 3.871316 34 H 2.646437 4.615837 5.108658 6.064869 4.137499 35 H 6.403970 4.873247 5.722727 4.902778 6.523930 36 H 6.147267 5.781239 4.315747 6.398497 6.582058 37 H 7.005553 4.632297 5.935099 5.352406 7.591964 38 H 3.674878 5.668584 5.125128 5.630426 3.138569 39 H 4.680240 7.284718 3.372950 7.430687 4.273569 40 H 5.044405 8.517358 2.162736 9.989480 6.329240 41 H 5.767357 9.439580 2.145524 9.847002 5.532920 42 H 1.081130 6.952304 5.157144 8.219123 3.150568 43 H 7.618052 1.080610 9.826926 2.948440 8.470738 44 H 3.136696 8.482505 6.216930 8.509207 1.081487 45 H 9.018296 2.729623 11.352686 2.165551 9.438757 46 H 7.395768 4.042900 8.870583 2.147512 7.057097 47 H 10.758850 5.069039 13.205106 3.408739 10.799489 48 H 9.461149 5.900688 11.162477 3.409931 8.811353 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143537 8.076899 7.522892 8.394714 33 H 5.737293 4.985677 6.842654 6.223789 7.057520 34 H 7.087449 6.531960 8.309359 7.839565 8.647157 35 H 6.243197 4.689276 7.183877 5.876916 7.031764 36 H 7.694163 6.366681 8.754320 7.608199 8.721878 37 H 6.515625 5.540884 7.612554 6.793050 7.738464 38 H 6.950321 5.295600 7.808298 6.372785 7.561273 39 H 8.816595 7.037910 9.704908 8.114779 9.397448 40 H 11.155677 10.252738 12.394144 11.584669 12.596347 41 H 11.226109 9.504226 12.161909 10.585112 11.875159 42 H 9.192575 8.547946 10.312005 9.739866 10.566372 43 H 2.918971 4.322934 4.254899 5.323124 5.299479 44 H 9.622569 8.174510 10.336528 8.997573 10.053723 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375622 3.252962 0.000000 34 H 10.008971 2.605516 1.778923 0.000000 35 H 8.273447 3.059628 4.266717 4.747886 0.000000 36 H 10.001523 2.495852 4.718873 4.526875 1.776025 37 H 9.047416 2.476030 4.855839 4.878031 1.774296 38 H 8.729635 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319926 4.529530 4.581903 3.540352 40 H 13.954413 4.494530 6.149403 4.651210 6.434443 41 H 13.020486 5.807068 6.601174 6.116758 5.550741 42 H 11.839085 4.907537 3.584445 2.546366 6.838152 43 H 6.633715 5.144525 4.666051 5.396515 5.930007 44 H 11.033589 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840285 5.920936 7.093392 6.713300 46 H 4.596591 5.578248 4.518434 6.038720 3.823337 47 H 2.676191 8.953780 7.720549 9.141081 8.206114 48 H 2.676153 8.052316 6.726617 8.371767 6.088302 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929042 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410178 7.181038 4.505611 5.348150 4.682229 43 H 6.816209 5.593052 6.662766 8.345202 9.357187 44 H 7.267648 8.338407 3.663385 4.659116 7.148415 45 H 8.007968 6.736554 7.464788 9.317941 11.190509 46 H 5.532273 4.920607 4.403336 6.025974 9.500965 47 H 9.741782 8.530465 8.831881 10.759927 13.294367 48 H 7.851342 7.199993 6.471317 8.093521 11.928969 41 42 43 44 45 41 H 0.000000 42 H 6.227504 0.000000 43 H 10.484703 7.616175 0.000000 44 H 5.801614 4.167719 9.289882 0.000000 45 H 11.662318 9.219407 2.255159 10.080942 0.000000 46 H 8.488822 8.010588 4.795826 7.443570 4.298394 47 H 13.211277 11.115144 4.702440 11.253976 2.452106 48 H 10.531207 10.157141 6.345176 8.983159 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711377507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2784. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3400 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3367 448. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000012 -0.000001575 -0.000001061 2 9 -0.000000040 -0.000000399 -0.000000398 3 9 -0.000000414 0.000001970 -0.000000076 4 8 -0.000000072 0.000000812 0.000000323 5 7 0.000000257 -0.000000127 0.000001505 6 7 -0.000000179 -0.000000428 -0.000000659 7 7 0.000000488 0.000000464 0.000001653 8 7 0.000000705 -0.000000074 0.000002505 9 7 0.000000085 -0.000000563 0.000000070 10 6 -0.000000079 0.000000284 0.000000033 11 6 -0.000000220 -0.000000002 -0.000000792 12 6 0.000000275 -0.000000452 0.000000576 13 6 -0.000000171 0.000000756 0.000000002 14 6 -0.000000487 0.000000694 -0.000001315 15 6 -0.000000057 -0.000000555 -0.000000823 16 6 -0.000000105 0.000000416 -0.000000285 17 6 -0.000000188 0.000001561 0.000000276 18 6 -0.000000054 -0.000001056 -0.000000751 19 6 -0.000000193 0.000000775 -0.000000218 20 6 -0.000000312 0.000001995 0.000000159 21 6 0.000000505 -0.000000285 0.000001747 22 6 0.000000066 -0.000001770 -0.000000861 23 6 -0.000000312 0.000001572 -0.000000011 24 6 0.000000057 -0.000000950 -0.000000548 25 6 0.000000500 0.000000611 0.000002398 26 6 0.000000185 -0.000001565 -0.000000640 27 6 -0.000000039 -0.000000206 -0.000000348 28 6 0.000000132 -0.000001452 -0.000000570 29 6 0.000000060 -0.000000111 -0.000000100 30 6 0.000000071 -0.000000749 -0.000000225 31 6 0.000000088 -0.000000632 -0.000000073 32 1 -0.000000210 -0.000000316 -0.000001034 33 1 0.000000297 -0.000000641 0.000000642 34 1 0.000000258 -0.000000816 0.000000345 35 1 -0.000000493 0.000000995 -0.000001092 36 1 -0.000000558 0.000001092 -0.000001327 37 1 -0.000000603 0.000000451 -0.000001908 38 1 0.000000076 0.000000881 0.000000874 39 1 -0.000000257 0.000001867 0.000000366 40 1 -0.000000203 0.000000465 -0.000000419 41 1 -0.000000409 0.000002617 0.000000317 42 1 0.000000602 -0.000000761 0.000001475 43 1 0.000000170 -0.000002333 -0.000001012 44 1 0.000000612 0.000000951 0.000002866 45 1 0.000000152 -0.000002154 -0.000000875 46 1 -0.000000117 0.000000255 -0.000000200 47 1 0.000000190 -0.000001965 -0.000000597 48 1 -0.000000070 0.000000450 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002866 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000027 Search for a local minimum. Step number 112 out of a maximum of 288 All quantities 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= -2.73D-12 DEPred=-2.90D-11 R= 9.40D-02 Trust test= 9.40D-02 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00107 0.00233 0.00282 0.00338 0.00495 Eigenvalues --- 0.00624 0.00950 0.01243 0.01503 0.01553 Eigenvalues --- 0.01770 0.01839 0.01955 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02191 0.02201 0.02224 0.02232 Eigenvalues --- 0.02240 0.02263 0.02270 0.02284 0.02459 Eigenvalues --- 0.02499 0.02814 0.02961 0.04158 0.04609 Eigenvalues --- 0.04899 0.04942 0.05397 0.05471 0.05567 Eigenvalues --- 0.05615 0.05765 0.06373 0.06829 0.07265 Eigenvalues --- 0.07442 0.08500 0.08642 0.09556 0.12458 Eigenvalues --- 0.15158 0.15321 0.15786 0.15993 0.15997 Eigenvalues --- 0.16002 0.16003 0.16004 0.16005 0.16013 Eigenvalues --- 0.16018 0.16023 0.16036 0.16588 0.17753 Eigenvalues --- 0.18114 0.19947 0.20716 0.22033 0.22342 Eigenvalues --- 0.22956 0.23160 0.23379 0.23488 0.23527 Eigenvalues --- 0.23989 0.24213 0.24688 0.24804 0.24977 Eigenvalues --- 0.25041 0.25060 0.25243 0.25486 0.25802 Eigenvalues --- 0.26184 0.27462 0.28504 0.29779 0.30580 Eigenvalues --- 0.31519 0.32723 0.33750 0.34456 0.34483 Eigenvalues --- 0.34646 0.34731 0.34918 0.35048 0.35383 Eigenvalues --- 0.35417 0.35441 0.35457 0.35502 0.35554 Eigenvalues --- 0.35585 0.35725 0.35820 0.35890 0.35948 Eigenvalues --- 0.36111 0.41338 0.41816 0.42165 0.42266 Eigenvalues --- 0.43213 0.44152 0.45157 0.45202 0.46443 Eigenvalues --- 0.46556 0.47107 0.47229 0.47487 0.47720 Eigenvalues --- 0.47950 0.48138 0.48925 0.49765 0.51998 Eigenvalues --- 0.53544 0.54580 0.55214 0.56999 0.58448 Eigenvalues --- 0.61456 0.63590 1.25627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.16953279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70168 0.29832 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 -0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 -0.00000 0.00000 2.95215 R17 2.92380 0.00000 -0.00000 0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 -0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 -0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 -0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 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3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 -0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.804845D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595304 2.560097 2 9 0 -3.572668 -1.272256 1.666714 3 9 0 -6.950207 -1.307320 -1.571071 4 8 0 -0.926174 0.488288 -1.189492 5 7 0 -2.337244 2.045232 0.855965 6 7 0 1.552297 -0.731094 0.280555 7 7 0 -2.056185 2.825216 -0.211349 8 7 0 -3.813785 3.660739 0.926657 9 7 0 8.536336 1.812212 -1.368958 10 6 0 -1.598768 -0.113590 -0.111401 11 6 0 -0.842050 -1.436832 0.230531 12 6 0 -1.565811 0.843142 1.104095 13 6 0 -3.049143 -0.441384 -0.492667 14 6 0 -0.675953 -2.318597 -1.010142 15 6 0 0.497081 -1.198521 0.876667 16 6 0 -3.964459 -0.998945 0.401761 17 6 0 -3.519976 -0.193050 -1.784363 18 6 0 2.634597 -0.650796 1.128935 19 6 0 -5.275869 -1.299030 0.071124 20 6 0 -4.827798 -0.476991 -2.166571 21 6 0 -3.386773 2.555512 1.518543 22 6 0 2.388949 -1.078351 2.411133 23 6 0 -5.685241 -1.026160 -1.225825 24 6 0 3.909276 -0.131163 0.612460 25 6 0 -2.971901 3.777370 -0.126797 26 6 0 5.071607 -0.109682 1.399192 27 6 0 3.974873 0.359422 -0.700569 28 6 0 6.261748 0.388715 0.895840 29 6 0 5.160110 0.859887 -1.215746 30 6 0 6.313198 0.878176 -0.418287 31 6 0 7.538594 1.392817 -0.942207 32 1 0 -1.464041 -1.965964 0.958898 33 1 0 -0.528803 1.131599 1.293856 34 1 0 -1.974404 0.369036 1.996210 35 1 0 -0.042107 -1.822165 -1.746420 36 1 0 -1.646868 -2.529393 -1.465643 37 1 0 -0.212388 -3.269219 -0.733915 38 1 0 -1.187107 1.430084 -1.201680 39 1 0 -2.826934 0.228609 -2.503491 40 1 0 -5.949625 -1.729865 0.802063 41 1 0 -5.179905 -0.279698 -3.172797 42 1 0 -3.793317 2.101913 2.411746 43 1 0 3.058310 -1.114286 3.258708 44 1 0 -3.024271 4.579915 -0.849842 45 1 0 5.054333 -0.489666 2.415216 46 1 0 3.078611 0.343175 -1.310248 47 1 0 7.153833 0.399531 1.512858 48 1 0 5.198808 1.237977 -2.231867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610428 4.273331 6.297522 0.000000 5 N 5.076681 3.631709 6.197543 2.932419 0.000000 6 N 2.562273 5.336625 8.720845 3.129018 4.813274 7 N 5.930682 4.755640 6.548141 2.773971 1.351491 8 N 7.158659 4.994023 6.384153 4.783391 2.189757 9 N 9.352238 12.859130 15.798903 9.556363 11.101320 10 C 3.861745 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369626 2.393664 3.840773 12 C 3.673151 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916889 4.080606 6.379937 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231484 1.352149 3.591915 3.738331 3.481543 17 C 6.260153 3.616268 3.612973 2.746980 3.657880 18 C 2.537916 6.261434 9.979455 4.399057 5.662356 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961506 3.835143 6.096331 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138959 5.874709 23 C 7.499629 3.590307 1.341039 4.994355 4.997637 24 C 3.978994 7.641533 11.139099 5.197339 6.619289 25 C 7.073815 5.392247 6.615657 4.016513 2.090195 26 C 4.702538 8.726204 12.441094 6.559896 7.734974 27 C 4.976473 8.076619 11.085719 4.927060 6.716216 28 C 6.077493 10.003440 13.546879 7.484968 8.757185 29 C 6.293999 9.440129 12.307836 6.097675 7.868122 30 C 6.766618 10.329663 13.491598 7.290767 8.821331 31 C 8.191202 11.720462 14.751663 8.516550 10.059385 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272556 3.896493 7.442484 2.595914 2.072904 34 H 3.416601 2.314489 6.347778 3.355846 2.059476 35 H 4.387105 4.941331 6.929478 2.535733 5.195846 36 H 4.784283 3.885970 5.443343 3.114813 5.176260 37 H 3.821652 4.587196 7.067396 3.851740 5.940212 38 H 5.206642 4.606651 6.390865 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850436 40 H 6.940889 2.570399 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451325 42 H 5.869987 3.462481 6.119776 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183109 6.698337 44 H 8.006800 6.393880 7.112853 4.610724 3.131517 45 H 4.433281 8.694703 12.675490 7.051013 7.968211 46 H 4.908832 7.464009 10.167072 4.009232 6.076261 47 H 6.775795 10.857088 14.537810 8.520393 9.655070 48 H 7.117699 9.921643 12.430356 6.258114 8.184035 6 7 8 9 10 6 N 0.000000 7 N 5.090231 0.000000 8 N 6.964229 2.254399 0.000000 9 N 7.613547 10.703631 12.696944 0.000000 10 C 3.234834 2.975869 4.497714 10.392810 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588738 2.428883 3.608840 10.445499 1.547208 13 C 4.674939 3.425752 4.407559 11.835112 1.535057 14 C 3.025089 5.385343 7.024931 10.102405 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524584 4.317594 4.691575 12.934756 2.577534 17 C 5.502848 3.704994 4.720979 12.228994 2.548756 18 C 1.377523 5.990196 7.759631 6.865595 4.443917 19 C 6.854944 5.239805 5.241082 14.231326 3.867771 20 C 6.838026 4.733847 5.264703 13.582220 3.844791 21 C 6.060430 2.199029 1.324460 12.290267 3.602469 22 C 2.315154 6.471047 7.945851 7.773983 4.816205 23 C 7.398527 5.388163 5.486580 14.502761 4.332895 24 C 2.454675 6.708618 8.609466 5.395591 5.555433 25 C 6.400043 1.323738 1.353564 11.740712 4.126173 26 C 3.744736 7.874826 9.663827 4.833288 6.839285 27 C 2.832084 6.533998 8.614508 4.833662 5.624618 28 C 4.879700 8.737872 10.593557 3.511325 7.940690 29 C 4.217399 7.546274 9.641860 3.511309 6.917346 30 C 5.073885 8.595369 10.588075 2.592014 7.979786 31 C 6.468531 9.728602 11.726578 1.163399 9.297897 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971091 2.732558 4.162030 9.472621 2.161034 34 H 4.073252 3.303456 3.919512 11.130263 2.194551 35 H 2.800212 5.292552 7.171690 9.324208 2.831203 36 H 4.064202 5.514765 6.981144 11.070525 2.769908 37 H 3.253512 6.388646 7.984478 10.137277 3.502509 38 H 3.791048 1.918970 4.050319 9.732386 1.934193 39 H 5.277272 3.548286 4.951698 11.529044 2.710643 40 H 7.586063 6.077388 5.799651 15.069927 4.730404 41 H 7.579706 5.307381 5.847979 13.991611 4.714263 42 H 6.414320 3.228223 2.153102 12.899535 4.011331 43 H 3.359212 7.329326 8.687060 7.745220 5.835015 44 H 7.101379 2.103291 2.150387 11.898626 4.960478 45 H 4.108445 8.273255 9.903797 5.634089 7.126639 46 H 2.452415 5.808118 7.969636 5.652281 4.850128 47 H 5.845861 9.678908 11.457214 3.494545 8.916812 48 H 4.846292 7.696541 9.852557 3.494774 7.247769 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587005 6.197630 4.757831 2.438891 23 C 5.074064 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582791 7.052456 5.333107 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172393 6.711951 8.344803 6.612008 4.731268 27 C 5.224578 5.847219 7.072574 5.375667 4.124305 28 C 7.364726 7.843504 9.450381 7.687262 5.979220 29 C 6.587303 7.114771 8.343140 6.648659 5.509908 30 C 7.548364 8.024816 9.455168 7.708299 6.310055 31 C 8.922859 9.347710 10.754838 9.014321 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767852 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607345 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931638 6.400640 5.626443 43 H 4.948404 5.464099 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359033 6.879079 8.609555 6.922012 4.861908 46 H 4.573183 5.258296 6.231640 4.612141 3.718026 47 H 8.303658 8.740485 10.432161 8.663677 6.875380 48 H 7.050529 7.552788 8.594984 6.975288 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770291 4.299014 6.832942 4.530033 4.985248 22 C 6.664058 7.300777 1.373746 8.017092 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806560 1.470228 9.274904 9.174915 25 C 4.906906 4.337297 7.253849 5.578286 5.069973 26 C 9.134339 9.162821 2.510949 10.499932 10.528429 27 C 8.129777 7.592931 2.482733 9.429856 8.963022 28 C 10.331748 10.158940 3.780363 11.689535 11.537150 29 C 9.451421 8.762186 3.762700 10.734366 10.121740 30 C 10.479804 9.985240 4.273612 11.801958 11.358467 31 C 11.825693 11.203400 5.702207 13.133291 12.566738 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748346 34 H 2.893780 4.122798 4.799490 4.169901 5.117262 35 H 4.547222 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347139 4.128570 3.849931 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023045 2.901097 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790501 7.109226 4.386671 5.355547 43 H 7.582528 8.339969 2.220425 8.924873 9.593253 44 H 5.794320 4.888787 7.956046 6.362378 5.528000 45 H 9.254836 9.552132 2.745106 10.623695 10.892633 46 H 7.371370 6.637294 2.671093 8.625680 7.994827 47 H 11.260848 11.187181 4.655543 12.627794 12.564472 48 H 9.793124 8.846768 4.630079 11.020845 10.172424 21 22 23 24 25 21 C 0.000000 22 C 6.881906 0.000000 23 C 5.063881 8.855660 0.000000 24 C 7.827614 2.538461 9.809947 0.000000 25 C 2.090980 7.665365 5.625298 7.948190 0.000000 26 C 8.869143 3.026384 11.110375 1.403718 9.062882 27 C 7.996318 3.776908 9.773102 1.403218 7.763327 28 C 9.908417 4.409871 12.216131 2.425840 9.888834 29 C 9.132398 4.958866 11.008130 2.426748 8.707877 30 C 10.032657 5.218558 12.175432 2.803577 9.731565 31 C 11.259253 6.623474 13.446252 4.232192 10.808399 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200938 3.826939 6.131359 4.664269 3.871316 34 H 2.646437 4.615835 5.108659 6.064870 4.137499 35 H 6.403970 4.873248 5.722727 4.902778 6.523931 36 H 6.147268 5.781240 4.315747 6.398496 6.582058 37 H 7.005554 4.632298 5.935099 5.352405 7.591964 38 H 3.674879 5.668583 5.125127 5.630427 3.138569 39 H 4.680241 7.284717 3.372950 7.430687 4.273570 40 H 5.044405 8.517358 2.162736 9.989481 6.329239 41 H 5.767358 9.439580 2.145524 9.847001 5.532920 42 H 1.081130 6.952301 5.157145 8.219124 3.150568 43 H 7.618050 1.080610 9.826926 2.948440 8.470737 44 H 3.136696 8.482504 6.216928 8.509210 1.081487 45 H 9.018282 2.729623 11.352685 2.165551 9.438743 46 H 7.395788 4.042901 8.870586 2.147512 7.057120 47 H 10.758841 5.069039 13.205105 3.408739 10.799479 48 H 9.461167 5.900689 11.162480 3.409931 8.811375 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143536 8.076899 7.522891 8.394714 33 H 5.737287 4.985687 6.842651 6.223798 7.057523 34 H 7.087445 6.531967 8.309356 7.839572 8.647159 35 H 6.243200 4.689270 7.183879 5.876911 7.031762 36 H 7.694166 6.366676 8.754322 7.608195 8.721877 37 H 6.515630 5.540876 7.612557 6.793042 7.738461 38 H 6.950318 5.295608 7.808295 6.372793 7.561275 39 H 8.816594 7.037912 9.704907 8.114781 9.397448 40 H 11.155677 10.252740 12.394144 11.584671 12.596348 41 H 11.226108 9.504227 12.161908 10.585113 11.875159 42 H 9.192568 8.547956 10.312001 9.739877 10.566375 43 H 2.918971 4.322935 4.254899 5.323125 5.299480 44 H 9.622563 8.174525 10.336523 8.997588 10.053728 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375625 3.252962 0.000000 34 H 10.008973 2.605516 1.778923 0.000000 35 H 8.273445 3.059628 4.266717 4.747886 0.000000 36 H 10.001521 2.495852 4.718873 4.526875 1.776025 37 H 9.047414 2.476030 4.855839 4.878031 1.774296 38 H 8.729637 4.034592 2.598106 3.460081 3.490686 39 H 10.546902 4.319926 4.529530 4.581903 3.540352 40 H 13.954414 4.494531 6.149403 4.651211 6.434443 41 H 13.020486 5.807068 6.601174 6.116758 5.550741 42 H 11.839089 4.907537 3.584445 2.546366 6.838152 43 H 6.633716 5.144525 4.666050 5.396513 5.930007 44 H 11.033596 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840287 5.920925 7.093383 6.713306 46 H 4.596591 5.578246 4.518451 6.038732 3.823326 47 H 2.676191 8.953781 7.720542 9.141076 8.206118 48 H 2.676153 8.052315 6.726631 8.371777 6.088293 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822067 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929042 6.135530 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410179 7.181038 4.505612 5.348151 4.682229 43 H 6.816210 5.593053 6.662765 8.345202 9.357187 44 H 7.267648 8.338407 3.663386 4.659116 7.148413 45 H 8.007974 6.736565 7.464781 9.317938 11.190507 46 H 5.532264 4.920592 4.403351 6.025978 9.500968 47 H 9.741786 8.530471 8.831876 10.759924 13.294366 48 H 7.851335 7.199981 6.471329 8.093524 11.928972 41 42 43 44 45 41 H 0.000000 42 H 6.227505 0.000000 43 H 10.484702 7.616172 0.000000 44 H 5.801613 4.167719 9.289881 0.000000 45 H 11.662316 9.219393 2.255157 10.080928 0.000000 46 H 8.488824 8.010605 4.795827 7.443595 4.298394 47 H 13.211275 11.115134 4.702439 11.253967 2.452106 48 H 10.531209 10.157157 6.345177 8.983183 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710836620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2025 888. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2025 888. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000007 -0.000001586 -0.000001067 2 9 -0.000000036 -0.000000397 -0.000000392 3 9 -0.000000471 0.000001960 -0.000000095 4 8 -0.000000040 0.000000798 0.000000329 5 7 0.000000046 -0.000000233 0.000001863 6 7 -0.000000329 -0.000000473 -0.000000625 7 7 0.000000653 0.000000537 0.000001408 8 7 0.000000848 -0.000000310 0.000002573 9 7 -0.000000001 -0.000000591 0.000000109 10 6 -0.000000137 0.000000222 0.000000003 11 6 -0.000000230 0.000000016 -0.000000744 12 6 0.000000361 -0.000000562 0.000000536 13 6 -0.000000243 0.000000741 0.000000019 14 6 -0.000000492 0.000000711 -0.000001310 15 6 0.000000058 -0.000000494 -0.000000904 16 6 -0.000000052 0.000000474 -0.000000405 17 6 -0.000000105 0.000001544 0.000000390 18 6 -0.000000127 -0.000001056 -0.000000832 19 6 -0.000000155 0.000000773 -0.000000160 20 6 -0.000000291 0.000002018 0.000000104 21 6 0.000000429 -0.000000097 0.000001650 22 6 0.000000063 -0.000001798 -0.000000763 23 6 -0.000000313 0.000001558 0.000000035 24 6 0.000000108 -0.000000947 -0.000000529 25 6 0.000000319 0.000000768 0.000002452 26 6 0.000000276 -0.000001575 -0.000000620 27 6 -0.000000062 -0.000000164 -0.000000415 28 6 0.000000119 -0.000001487 -0.000000568 29 6 0.000000056 -0.000000076 -0.000000104 30 6 -0.000000029 -0.000000795 -0.000000160 31 6 0.000000284 -0.000000554 -0.000000162 32 1 -0.000000195 -0.000000312 -0.000001044 33 1 0.000000310 -0.000000621 0.000000644 34 1 0.000000253 -0.000000789 0.000000338 35 1 -0.000000500 0.000000982 -0.000001087 36 1 -0.000000545 0.000001090 -0.000001327 37 1 -0.000000604 0.000000450 -0.000001914 38 1 0.000000067 0.000000896 0.000000867 39 1 -0.000000271 0.000001866 0.000000355 40 1 -0.000000212 0.000000467 -0.000000423 41 1 -0.000000422 0.000002616 0.000000300 42 1 0.000000657 -0.000000738 0.000001394 43 1 0.000000196 -0.000002332 -0.000000992 44 1 0.000000638 0.000000923 0.000002864 45 1 0.000000147 -0.000002189 -0.000000885 46 1 -0.000000137 0.000000276 -0.000000184 47 1 0.000000197 -0.000001991 -0.000000615 48 1 -0.000000077 0.000000482 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002864 RMS 0.000000903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000056 Search for a local minimum. Step number 113 out of a maximum of 288 All quantities 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=-3.80D-12 R=-7.53D+00 Trust test=-7.53D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00117 0.00214 0.00308 0.00337 0.00495 Eigenvalues --- 0.00620 0.00948 0.01244 0.01503 0.01554 Eigenvalues --- 0.01770 0.01840 0.01955 0.02035 0.02053 Eigenvalues --- 0.02118 0.02125 0.02157 0.02168 0.02173 Eigenvalues --- 0.02184 0.02191 0.02201 0.02224 0.02232 Eigenvalues --- 0.02239 0.02263 0.02270 0.02285 0.02457 Eigenvalues --- 0.02499 0.02809 0.02954 0.04156 0.04613 Eigenvalues --- 0.04917 0.04939 0.05400 0.05462 0.05561 Eigenvalues --- 0.05599 0.05762 0.06347 0.06816 0.07259 Eigenvalues --- 0.07435 0.08487 0.08639 0.09547 0.12460 Eigenvalues --- 0.15126 0.15266 0.15784 0.15990 0.15997 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16012 Eigenvalues --- 0.16018 0.16023 0.16027 0.16598 0.17744 Eigenvalues --- 0.18072 0.19976 0.20590 0.22030 0.22329 Eigenvalues --- 0.22958 0.23175 0.23393 0.23482 0.23520 Eigenvalues --- 0.23986 0.24214 0.24666 0.24820 0.24968 Eigenvalues --- 0.25034 0.25056 0.25233 0.25489 0.25800 Eigenvalues --- 0.26092 0.27451 0.28507 0.29731 0.30561 Eigenvalues --- 0.31516 0.32695 0.33749 0.34451 0.34482 Eigenvalues --- 0.34639 0.34737 0.34919 0.35040 0.35379 Eigenvalues --- 0.35417 0.35441 0.35457 0.35503 0.35554 Eigenvalues --- 0.35585 0.35730 0.35820 0.35886 0.35952 Eigenvalues --- 0.36091 0.41341 0.41802 0.42154 0.42264 Eigenvalues --- 0.43202 0.44127 0.45152 0.45204 0.46451 Eigenvalues --- 0.46557 0.47103 0.47238 0.47488 0.47715 Eigenvalues --- 0.47950 0.48138 0.48918 0.49761 0.52107 Eigenvalues --- 0.53516 0.54571 0.55209 0.57002 0.58454 Eigenvalues --- 0.61464 0.63633 1.25628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.05372964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.17305144D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87689 A24 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89052 A36 1.98159 0.00000 0.00000 0.00000 0.00000 1.98160 A37 2.10868 -0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 -0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 -0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 -0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 -0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07414 A74 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A75 2.09136 0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 -0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 -0.00000 -0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00001 -0.00001 3.13416 D5 -2.80321 -0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 -0.00001 -0.00001 -0.72353 D7 1.39832 0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 -0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 -0.00000 0.00000 0.00001 0.00001 -0.98616 D11 1.10084 0.00000 0.00000 0.00001 0.00001 1.10084 D12 -3.12433 -0.00000 0.00000 0.00001 0.00001 -3.12432 D13 2.11781 -0.00000 0.00000 0.00001 0.00001 2.11782 D14 -2.07837 0.00000 0.00000 0.00001 0.00001 -2.07836 D15 -0.02035 -0.00000 0.00000 0.00001 0.00001 -0.02034 D16 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D17 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D18 -3.11163 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D19 0.03714 0.00000 0.00000 -0.00001 -0.00001 0.03713 D20 -0.00776 0.00000 0.00000 0.00000 0.00000 -0.00776 D21 -3.11987 0.00000 0.00000 0.00000 0.00000 -3.11986 D22 0.00455 0.00000 0.00000 -0.00000 -0.00000 0.00455 D23 -3.13388 -0.00000 0.00000 0.00000 0.00000 -3.13388 D24 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D25 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D26 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D29 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D30 -0.92512 0.00000 0.00000 0.00000 0.00000 -0.92511 D31 1.24543 -0.00000 0.00000 0.00000 0.00000 1.24543 D32 -2.98993 0.00000 0.00000 0.00000 0.00000 -2.98993 D33 -2.99522 0.00000 0.00000 0.00000 0.00000 -2.99522 D34 -0.82468 -0.00000 0.00000 0.00000 0.00000 -0.82467 D35 1.22314 0.00000 0.00000 0.00000 0.00000 1.22315 D36 1.17134 0.00000 0.00000 0.00000 0.00000 1.17135 D37 -2.94130 -0.00000 0.00000 0.00000 0.00000 -2.94129 D38 -0.89348 0.00000 0.00000 0.00000 0.00000 -0.89347 D39 1.15900 0.00000 0.00000 0.00000 0.00000 1.15900 D40 -0.92547 0.00000 0.00000 0.00000 0.00000 -0.92547 D41 -3.02598 0.00000 0.00000 0.00000 0.00000 -3.02598 D42 -3.07281 0.00000 0.00000 0.00000 0.00000 -3.07281 D43 1.12590 0.00000 0.00000 0.00000 0.00000 1.12590 D44 -0.97461 -0.00000 0.00000 0.00000 0.00000 -0.97461 D45 -0.96650 0.00000 0.00000 0.00000 0.00000 -0.96650 D46 -3.05097 0.00000 0.00000 0.00000 0.00000 -3.05097 D47 1.13171 -0.00000 0.00000 0.00000 0.00000 1.13171 D48 -3.09827 0.00000 0.00000 0.00000 0.00000 -3.09827 D49 0.04798 0.00000 0.00000 0.00000 0.00000 0.04798 D50 1.12400 0.00000 0.00000 0.00000 0.00000 1.12401 D51 -2.01293 0.00000 0.00000 0.00000 0.00000 -2.01292 D52 -0.98887 0.00000 0.00000 0.00000 0.00000 -0.98887 D53 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 D54 1.12337 0.00000 0.00000 -0.00000 -0.00000 1.12337 D55 -0.97954 0.00000 0.00000 -0.00000 -0.00000 -0.97954 D56 -3.06759 0.00000 0.00000 -0.00000 -0.00000 -3.06759 D57 -1.07617 -0.00000 0.00000 -0.00000 -0.00000 -1.07617 D58 3.10410 -0.00000 0.00000 -0.00000 -0.00000 3.10410 D59 1.01605 -0.00000 0.00000 -0.00000 -0.00000 1.01605 D60 -3.12209 0.00000 0.00000 -0.00000 -0.00000 -3.12209 D61 1.05818 0.00000 0.00000 -0.00000 -0.00000 1.05818 D62 -1.02986 0.00000 0.00000 -0.00000 -0.00000 -1.02986 D63 1.92776 0.00000 0.00000 0.00002 0.00002 1.92778 D64 -1.24531 0.00000 0.00000 0.00001 0.00001 -1.24530 D65 -2.17288 0.00000 0.00000 0.00002 0.00002 -2.17286 D66 0.93723 0.00000 0.00000 0.00001 0.00001 0.93725 D67 -0.10993 0.00000 0.00000 0.00002 0.00002 -0.10991 D68 3.00019 0.00000 0.00000 0.00001 0.00001 3.00020 D69 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D70 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D71 3.13491 0.00000 0.00000 -0.00000 -0.00000 3.13491 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D74 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D75 0.00433 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 -3.12887 0.00000 0.00000 0.00000 0.00000 -3.12887 D77 -3.13788 0.00000 0.00000 0.00000 0.00000 -3.13788 D78 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00366 D79 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D80 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D81 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D83 3.13217 -0.00000 0.00000 0.00000 0.00000 3.13217 D84 -0.00792 -0.00000 0.00000 0.00000 0.00000 -0.00792 D85 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D86 -3.13714 0.00000 0.00000 0.00001 0.00001 -3.13713 D87 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D88 0.00102 0.00000 0.00000 0.00001 0.00001 0.00103 D89 -3.06417 0.00000 0.00000 0.00008 0.00008 -3.06409 D90 0.07828 0.00000 0.00000 0.00008 0.00008 0.07836 D91 0.08099 0.00000 0.00000 0.00008 0.00008 0.08107 D92 -3.05975 0.00000 0.00000 0.00008 0.00008 -3.05966 D93 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D95 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D96 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D97 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00235 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D101 -3.13727 -0.00000 0.00000 0.00000 0.00000 -3.13726 D102 0.00979 0.00000 0.00000 0.00001 0.00001 0.00980 D103 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00348 D104 -3.13265 0.00000 0.00000 0.00001 0.00001 -3.13264 D105 3.13798 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D106 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D108 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13437 0.00000 0.00000 -0.00001 -0.00001 3.13436 D112 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00454 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.055689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763584 -1.595318 2.560101 2 9 0 -3.572670 -1.272230 1.666728 3 9 0 -6.950212 -1.307327 -1.571053 4 8 0 -0.926173 0.488264 -1.189506 5 7 0 -2.337230 2.045238 0.855937 6 7 0 1.552292 -0.731095 0.280561 7 7 0 -2.056176 2.825206 -0.211390 8 7 0 -3.813757 3.660760 0.926624 9 7 0 8.536318 1.812258 -1.368937 10 6 0 -1.598767 -0.113598 -0.111406 11 6 0 -0.842053 -1.436839 0.230541 12 6 0 -1.565802 0.843148 1.104078 13 6 0 -3.049143 -0.441391 -0.492666 14 6 0 -0.675959 -2.318619 -1.010123 15 6 0 0.497078 -1.198527 0.876675 16 6 0 -3.964461 -0.998935 0.401771 17 6 0 -3.519977 -0.193074 -1.784365 18 6 0 2.634594 -0.650802 1.128938 19 6 0 -5.275872 -1.299019 0.071140 20 6 0 -4.827800 -0.477016 -2.166568 21 6 0 -3.386747 2.555537 1.518520 22 6 0 2.388950 -1.078363 2.411136 23 6 0 -5.685244 -1.026167 -1.225812 24 6 0 3.909271 -0.131162 0.612465 25 6 0 -2.971883 3.777369 -0.126841 26 6 0 5.071626 -0.109770 1.399165 27 6 0 3.974841 0.359520 -0.700529 28 6 0 6.261763 0.388638 0.895817 29 6 0 5.160076 0.859998 -1.215702 30 6 0 6.313187 0.878199 -0.418274 31 6 0 7.538579 1.392853 -0.942190 32 1 0 -1.464047 -1.965961 0.958913 33 1 0 -0.528792 1.131603 1.293833 34 1 0 -1.974394 0.369055 1.996200 35 1 0 -0.042111 -1.822196 -1.746406 36 1 0 -1.646874 -2.529416 -1.465622 37 1 0 -0.212398 -3.269239 -0.733886 38 1 0 -1.187104 1.430060 -1.201707 39 1 0 -2.826933 0.228571 -2.503500 40 1 0 -5.949630 -1.729841 0.802086 41 1 0 -5.179907 -0.279736 -3.172796 42 1 0 -3.793286 2.101953 2.411733 43 1 0 3.058313 -1.114295 3.258709 44 1 0 -3.024255 4.579905 -0.849897 45 1 0 5.054373 -0.489839 2.415158 46 1 0 3.078562 0.343340 -1.310184 47 1 0 7.153867 0.399384 1.512809 48 1 0 5.198753 1.238164 -2.231795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439099 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610439 4.273331 6.297522 0.000000 5 N 5.076699 3.631706 6.197546 2.932420 0.000000 6 N 2.562273 5.336620 8.720843 3.129013 4.813260 7 N 5.930704 4.755635 6.548138 2.773972 1.351491 8 N 7.158676 4.994023 6.384170 4.783396 2.189757 9 N 9.352236 12.859118 15.798902 9.556353 11.101279 10 C 3.861754 2.898359 5.673934 1.406030 2.478237 11 C 2.833732 3.089660 6.369625 2.393664 3.840773 12 C 3.673168 2.969666 6.385354 2.407405 1.449723 13 C 5.018747 2.372205 4.138974 2.420093 2.916998 14 C 3.916880 4.080612 6.379938 2.823716 5.028444 15 C 1.749970 4.146380 7.839984 3.023245 4.307638 16 C 5.231488 1.352149 3.591915 3.738331 3.481543 17 C 6.260157 3.616268 3.612973 2.746980 3.657885 18 C 2.537916 6.261431 9.979454 4.399058 5.662349 19 C 6.538941 2.333991 2.345269 4.868624 4.520573 20 C 7.406455 4.111189 2.355565 4.136316 4.658351 21 C 5.961522 3.835144 6.096348 4.202553 1.341979 22 C 1.712090 6.011044 10.155305 5.138967 5.874718 23 C 7.499630 3.590307 1.341039 4.994355 4.997640 24 C 3.978994 7.641528 11.139097 5.197336 6.619273 25 C 7.073835 5.392243 6.615662 4.016517 2.090195 26 C 4.702537 8.726211 12.441099 6.559912 7.735005 27 C 4.976473 8.076598 11.085711 4.927029 6.716136 28 C 6.077492 10.003443 13.546883 7.484979 8.757203 29 C 6.293998 9.440108 12.307829 6.097646 7.868042 30 C 6.766617 10.329653 13.491597 7.290759 8.821298 31 C 8.191201 11.720451 14.751662 8.516541 10.059348 32 H 2.768306 2.329926 6.077215 3.305787 4.106431 33 H 3.272578 3.896493 7.442486 2.595913 2.072905 34 H 3.416616 2.314487 6.347780 3.355846 2.059476 35 H 4.387098 4.941336 6.929481 2.535731 5.195846 36 H 4.784276 3.885978 5.443346 3.114810 5.176262 37 H 3.821636 4.587202 7.067397 3.851739 5.940212 38 H 5.206659 4.606649 6.390862 0.977350 2.436213 39 H 6.469810 4.494366 4.497763 2.325276 3.850442 40 H 6.940890 2.570399 2.609880 5.841365 5.225281 41 H 8.361935 5.195118 2.599136 4.755788 5.451331 42 H 5.869999 3.462487 6.119801 4.877833 2.131623 43 H 2.446471 6.821238 11.114605 6.183117 6.698347 44 H 8.006821 6.393875 7.112855 4.610728 3.131518 45 H 4.433279 8.694720 12.675497 7.051043 7.968286 46 H 4.908832 7.463977 10.167058 4.009172 6.076129 47 H 6.775794 10.857098 14.537817 8.520413 9.655115 48 H 7.117698 9.921614 12.430345 6.258069 8.183917 6 7 8 9 10 6 N 0.000000 7 N 5.090220 0.000000 8 N 6.964213 2.254399 0.000000 9 N 7.613548 10.703593 12.696886 0.000000 10 C 3.234828 2.975869 4.497718 10.392798 0.000000 11 C 2.496691 4.453586 5.941470 10.053298 1.562213 12 C 3.588723 2.428884 3.608840 10.445468 1.547208 13 C 4.674935 3.425749 4.407568 11.835104 1.535057 14 C 3.025094 5.385342 7.024936 10.102422 2.553699 15 C 1.298968 4.888090 6.496034 8.873386 2.558503 16 C 5.524581 4.317589 4.691582 12.934748 2.577534 17 C 5.502844 3.704994 4.720996 12.228990 2.548756 18 C 1.377523 5.990195 7.759621 6.865595 4.443915 19 C 6.854941 5.239800 5.241092 14.231320 3.867771 20 C 6.838024 4.733845 5.264722 13.582218 3.844791 21 C 6.060413 2.199029 1.324460 12.290214 3.602474 22 C 2.315154 6.471062 7.945857 7.773980 4.816210 23 C 7.398524 5.388160 5.486596 14.502758 4.332896 24 C 2.454675 6.708607 8.609444 5.395591 5.555427 25 C 6.400031 1.323738 1.353564 11.740663 4.126175 26 C 3.744734 7.874867 9.663861 4.833288 6.839296 27 C 2.832089 6.533914 8.614411 4.833662 5.624590 28 C 4.879699 8.737899 10.593575 3.511325 7.940697 29 C 4.217403 7.546189 9.641758 3.511309 6.917320 30 C 5.073886 8.595340 10.588030 2.592015 7.979777 31 C 6.468532 9.728567 11.726525 1.163399 9.297886 32 H 3.329167 4.967445 6.097718 10.940801 2.143590 33 H 2.971072 2.732561 4.162027 9.472584 2.161034 34 H 4.073237 3.303456 3.919511 11.130232 2.194551 35 H 2.800218 5.292550 7.171695 9.324226 2.831203 36 H 4.064207 5.514763 6.981153 11.070542 2.769908 37 H 3.253522 6.388645 7.984483 10.137304 3.502509 38 H 3.791042 1.918971 4.050323 9.732368 1.934193 39 H 5.277269 3.548288 4.951716 11.529041 2.710643 40 H 7.586060 6.077382 5.799659 15.069920 4.730404 41 H 7.579703 5.307381 5.848001 13.991611 4.714263 42 H 6.414301 3.228223 2.153101 12.899478 4.011336 43 H 3.359212 7.329342 8.687066 7.745215 5.835020 44 H 7.101369 2.103291 2.150387 11.898576 4.960479 45 H 4.108440 8.273341 9.903884 5.634090 7.126664 46 H 2.452424 5.807972 7.969482 5.652281 4.850078 47 H 5.845859 9.678965 11.457266 3.494545 8.916828 48 H 4.846297 7.696410 9.852406 3.494774 7.247730 11 12 13 14 15 11 C 0.000000 12 C 2.546610 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906205 3.069813 0.000000 15 C 1.505840 2.911293 3.876085 2.488097 0.000000 16 C 3.157612 3.104847 1.395951 3.814349 4.491181 17 C 3.574642 3.638084 1.397079 3.633982 4.922276 18 C 3.675874 4.458232 5.914247 4.279831 2.220948 19 C 4.438823 4.406866 2.451882 4.834037 5.829746 20 C 4.749060 4.804226 2.442711 4.686859 6.175454 21 C 4.906468 2.533748 3.624972 6.123708 5.439583 22 C 3.914446 4.587011 6.197633 4.757826 2.438891 23 C 5.074063 5.088471 2.797945 5.177827 6.532325 24 C 4.942240 5.582776 7.052452 5.333112 3.584987 25 C 5.643746 3.478776 4.235297 6.573624 6.148193 26 C 6.172390 6.711973 8.344812 6.611990 4.731265 27 C 5.224583 5.847156 7.072554 5.375706 4.124308 28 C 7.364724 7.843515 9.450387 7.687251 5.979218 29 C 6.587308 7.114710 8.343121 6.648696 5.509910 30 C 7.548365 8.024790 9.455161 7.708313 6.310055 31 C 8.922861 9.347681 10.754831 9.014337 7.720508 32 H 1.094245 2.814698 2.635133 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151373 2.579909 34 H 2.767851 1.089768 2.829551 4.236449 3.133500 35 H 2.167193 4.189387 3.538465 1.091014 2.749590 36 H 2.172195 4.240769 2.696822 1.092974 3.442986 37 H 2.164319 4.703355 4.012734 1.093103 2.717556 38 H 3.223275 2.409258 2.733543 3.788213 3.750414 39 H 3.766738 3.870759 2.131121 3.653086 4.950882 40 H 5.147801 5.092094 3.427727 5.607349 6.468996 41 H 5.633699 5.710891 3.427738 5.396272 7.033531 42 H 5.098081 2.873367 3.931651 6.400647 5.626438 43 H 4.948404 5.464106 7.199072 5.798113 3.498729 44 H 6.490805 4.461888 5.034048 7.289018 6.983631 45 H 6.359025 6.879135 8.609574 6.921971 4.861903 46 H 4.573193 5.258192 6.231605 4.612210 3.718032 47 H 8.303654 8.740516 10.432174 8.663654 6.875378 48 H 7.050538 7.552701 8.594956 6.975344 6.140504 16 17 18 19 20 16 C 0.000000 17 C 2.371954 0.000000 18 C 6.648120 6.824631 0.000000 19 C 1.385340 2.783735 8.007159 0.000000 20 C 2.759369 1.391799 8.159527 2.425654 0.000000 21 C 3.770299 4.299030 6.832930 4.530045 4.985266 22 C 6.664060 7.300779 1.373746 8.017092 8.567291 23 C 2.368726 2.386296 8.654794 1.387127 1.386290 24 C 7.924208 7.806558 1.470229 9.274900 9.174914 25 C 4.906906 4.337305 7.253845 5.578287 5.069981 26 C 9.134346 9.162829 2.510949 10.499937 10.528435 27 C 8.129760 7.592915 2.482733 9.429842 8.963011 28 C 10.331752 10.158947 3.780362 11.689538 11.537156 29 C 9.451403 8.762172 3.762700 10.734353 10.121730 30 C 10.479797 9.985236 4.273612 11.801953 11.358465 31 C 11.825685 11.203396 5.702207 13.133285 12.566736 32 H 2.738178 3.859475 4.307831 3.970260 4.827051 33 H 4.139902 4.491910 3.634717 5.471533 5.748347 34 H 2.893780 4.122800 4.799481 4.169902 5.117264 35 H 4.547226 3.840708 4.099332 5.565020 4.988875 36 H 3.346751 3.011412 5.347140 4.128576 3.849930 37 H 4.530119 4.637497 4.293214 5.492595 5.581310 38 H 4.023042 2.901094 4.936322 5.077995 4.221677 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657948 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401658 1.084156 42 H 3.699291 4.790520 7.109210 4.386690 5.355571 43 H 7.582530 8.339972 2.220425 8.924873 9.593255 44 H 5.794317 4.888793 7.956045 6.362377 5.528005 45 H 9.254851 9.552148 2.745105 10.623707 10.892645 46 H 7.371341 6.637266 2.671094 8.625657 7.994806 47 H 11.260858 11.187194 4.655543 12.627803 12.564483 48 H 9.793099 8.846745 4.630079 11.020825 10.172407 21 22 23 24 25 21 C 0.000000 22 C 6.881910 0.000000 23 C 5.063897 8.855661 0.000000 24 C 7.827591 2.538461 9.809945 0.000000 25 C 2.090980 7.665377 5.625303 7.948175 0.000000 26 C 8.869171 3.026385 11.110380 1.403718 9.062924 27 C 7.996228 3.776906 9.773091 1.403218 7.763234 28 C 9.908429 4.409871 12.216136 2.425840 9.888860 29 C 9.132306 4.958864 11.008119 2.426748 8.707780 30 C 10.032615 5.218556 12.175429 2.803577 9.731528 31 C 11.259205 6.623472 13.446249 4.232192 10.808355 32 H 4.945087 4.212169 4.845074 5.688502 6.036413 33 H 3.200935 3.826948 6.131361 4.664251 3.871317 34 H 2.646436 4.615839 5.108661 6.064854 4.137499 35 H 6.403975 4.873243 5.722730 4.902783 6.523933 36 H 6.147277 5.781236 4.315750 6.398501 6.582061 37 H 7.005558 4.632290 5.935100 5.352414 7.591967 38 H 3.674883 5.668596 5.125124 5.630424 3.138572 39 H 4.680257 7.284721 3.372950 7.430685 4.273580 40 H 5.044414 8.517358 2.162736 9.989477 6.329238 41 H 5.767377 9.439582 2.145524 9.847001 5.532930 42 H 1.081130 6.952299 5.157168 8.219097 3.150568 43 H 7.618053 1.080610 9.826927 2.948439 8.470750 44 H 3.136696 8.482518 6.216930 8.509197 1.081487 45 H 9.018358 2.729625 11.352695 2.165551 9.438835 46 H 7.395648 4.042898 8.870567 2.147512 7.056964 47 H 10.758884 5.069039 13.205113 3.408739 10.799539 48 H 9.461033 5.900686 11.162464 3.409931 8.811225 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385880 2.427840 0.000000 30 C 2.412600 2.411754 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428616 32 H 6.808398 6.143542 8.076897 7.522898 8.394716 33 H 5.737314 4.985609 6.842664 6.223724 7.057492 34 H 7.087462 6.531910 8.309363 7.839515 8.647133 35 H 6.243182 4.689312 7.183868 5.876951 7.031776 36 H 7.694149 6.366711 8.754312 7.608229 8.721889 37 H 6.515601 5.540936 7.612540 6.793101 7.738482 38 H 6.950346 5.295557 7.808315 6.372744 7.561262 39 H 8.816603 7.037897 9.704915 8.114766 9.397445 40 H 11.155681 10.252727 12.394146 11.584658 12.596342 41 H 11.226114 9.504218 12.161914 10.585105 11.875159 42 H 9.192588 8.547869 10.312006 9.739786 10.566329 43 H 2.918973 4.322930 4.254899 5.323119 5.299476 44 H 9.622609 8.174430 10.336554 8.997488 10.053693 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084094 3.873147 2.146757 3.397702 47 H 2.146598 3.873843 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795055 0.000000 33 H 8.375591 3.252964 0.000000 34 H 10.008944 2.605516 1.778923 0.000000 35 H 8.273461 3.059628 4.266713 4.747884 0.000000 36 H 10.001536 2.495852 4.718873 4.526877 1.776025 37 H 9.047438 2.476031 4.855837 4.878030 1.774296 38 H 8.729621 4.034592 2.598109 3.460082 3.490684 39 H 10.546899 4.319922 4.529531 4.581905 3.540349 40 H 13.954408 4.494530 6.149403 4.651212 6.434448 41 H 13.020486 5.807064 6.601176 6.116761 5.550741 42 H 11.839037 4.907542 3.584439 2.546365 6.838157 43 H 6.633711 5.144525 4.666060 5.396517 5.930003 44 H 11.033552 6.968098 4.765889 5.189772 7.119256 45 H 4.581221 6.840276 5.920994 7.093433 6.713266 46 H 4.596592 5.578258 4.518325 6.038642 3.823406 47 H 2.676191 8.953776 7.720579 9.141102 8.206095 48 H 2.676153 8.052325 6.726528 8.371698 6.088355 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994808 4.822066 0.000000 39 H 3.174306 4.711900 2.413976 0.000000 40 H 4.929049 6.135535 6.056551 4.951112 0.000000 41 H 4.523033 6.289798 4.769808 2.498563 4.300578 42 H 6.410191 7.181044 4.505616 5.348169 4.682246 43 H 6.816206 5.593045 6.662779 8.345206 9.357186 44 H 7.267650 8.338408 3.663389 4.659125 7.148409 45 H 8.007936 6.736499 7.464835 9.317955 11.190517 46 H 5.532326 4.920697 4.403253 6.025947 9.500948 47 H 9.741764 8.530433 8.831913 10.759939 13.294373 48 H 7.851388 7.200068 6.471250 8.093500 11.928954 41 42 43 44 45 41 H 0.000000 42 H 6.227530 0.000000 43 H 10.484704 7.616169 0.000000 44 H 5.801621 4.167719 9.289897 0.000000 45 H 11.662326 9.219461 2.255167 10.081027 0.000000 46 H 8.488807 8.010473 4.795821 7.443434 4.298394 47 H 13.211286 11.115168 4.702441 11.254034 2.452107 48 H 10.531196 10.157030 6.345170 8.983025 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743422 0.0623747 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8712704453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 350 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3412 1525. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001550 -0.000001012 2 9 0.000000024 -0.000000379 -0.000000426 3 9 -0.000000250 0.000002015 -0.000000023 4 8 -0.000000148 0.000000976 0.000000236 5 7 0.000000974 -0.000000070 0.000000837 6 7 0.000000186 -0.000000357 -0.000000635 7 7 0.000000097 0.000000301 0.000002059 8 7 0.000000351 0.000000546 0.000002179 9 7 0.000000273 -0.000000498 -0.000000015 10 6 0.000000149 0.000000305 0.000000098 11 6 -0.000000282 0.000000111 -0.000000859 12 6 0.000000005 -0.000000145 0.000000642 13 6 0.000000023 0.000000791 0.000000095 14 6 -0.000000474 0.000000604 -0.000001368 15 6 -0.000000285 -0.000000722 -0.000000731 16 6 -0.000000239 0.000000246 0.000000083 17 6 -0.000000487 0.000001620 -0.000000144 18 6 0.000000313 -0.000001003 -0.000000520 19 6 -0.000000321 0.000000793 -0.000000375 20 6 -0.000000368 0.000001941 0.000000279 21 6 0.000000588 -0.000000567 0.000001748 22 6 0.000000091 -0.000001681 -0.000001233 23 6 -0.000000299 0.000001595 -0.000000142 24 6 -0.000000089 -0.000000945 -0.000000564 25 6 0.000000851 0.000000226 0.000002548 26 6 -0.000000192 -0.000001628 -0.000000762 27 6 -0.000000013 -0.000000327 -0.000000029 28 6 0.000000151 -0.000001499 -0.000000351 29 6 -0.000000185 -0.000000166 -0.000000212 30 6 0.000000150 -0.000000701 -0.000000336 31 6 -0.000000025 -0.000000663 -0.000000014 32 1 -0.000000263 -0.000000350 -0.000001000 33 1 0.000000285 -0.000000740 0.000000597 34 1 0.000000259 -0.000000903 0.000000428 35 1 -0.000000470 0.000001024 -0.000001089 36 1 -0.000000614 0.000001098 -0.000001319 37 1 -0.000000603 0.000000452 -0.000001883 38 1 0.000000125 0.000000844 0.000000886 39 1 -0.000000221 0.000001880 0.000000383 40 1 -0.000000175 0.000000466 -0.000000405 41 1 -0.000000368 0.000002611 0.000000386 42 1 0.000000436 -0.000000877 0.000001804 43 1 0.000000121 -0.000002333 -0.000001098 44 1 0.000000573 0.000000986 0.000002880 45 1 0.000000198 -0.000002097 -0.000000884 46 1 -0.000000048 0.000000260 -0.000000221 47 1 0.000000245 -0.000001940 -0.000000578 48 1 -0.000000030 0.000000449 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002880 RMS 0.000000905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000456 RMS 0.000000090 Search for a local minimum. Step number 114 out of a maximum of 288 All quantities 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= 7.28D-12 DEPred=-2.06D-11 R=-3.54D-01 Trust test=-3.54D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00121 0.00239 0.00285 0.00335 0.00493 Eigenvalues --- 0.00625 0.00948 0.01252 0.01502 0.01556 Eigenvalues --- 0.01770 0.01839 0.01955 0.02035 0.02052 Eigenvalues --- 0.02118 0.02125 0.02156 0.02168 0.02174 Eigenvalues --- 0.02184 0.02191 0.02201 0.02225 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02284 0.02460 Eigenvalues --- 0.02499 0.02816 0.02958 0.04154 0.04602 Eigenvalues --- 0.04904 0.04942 0.05393 0.05449 0.05562 Eigenvalues --- 0.05612 0.05764 0.06392 0.06816 0.07275 Eigenvalues --- 0.07440 0.08492 0.08640 0.09557 0.12418 Eigenvalues --- 0.15059 0.15290 0.15790 0.15992 0.15997 Eigenvalues --- 0.16001 0.16004 0.16004 0.16006 0.16012 Eigenvalues --- 0.16019 0.16022 0.16035 0.16579 0.17753 Eigenvalues --- 0.18078 0.19949 0.20693 0.22031 0.22322 Eigenvalues --- 0.22958 0.23126 0.23399 0.23466 0.23523 Eigenvalues --- 0.23987 0.24216 0.24646 0.24798 0.24976 Eigenvalues --- 0.25036 0.25061 0.25233 0.25469 0.25799 Eigenvalues --- 0.26119 0.27468 0.28477 0.29780 0.30570 Eigenvalues --- 0.31504 0.32712 0.33747 0.34453 0.34480 Eigenvalues --- 0.34643 0.34731 0.34916 0.35043 0.35379 Eigenvalues --- 0.35417 0.35442 0.35457 0.35502 0.35552 Eigenvalues --- 0.35585 0.35727 0.35820 0.35889 0.35961 Eigenvalues --- 0.36089 0.41344 0.41793 0.42185 0.42264 Eigenvalues --- 0.43227 0.44191 0.45155 0.45203 0.46455 Eigenvalues --- 0.46558 0.47126 0.47219 0.47498 0.47729 Eigenvalues --- 0.47954 0.48138 0.48929 0.49779 0.52105 Eigenvalues --- 0.53520 0.54568 0.55212 0.57008 0.58452 Eigenvalues --- 0.61462 0.63610 1.25634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.00838106D-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: 0.35819 0.64181 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 -0.00000 0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65701 0.00000 -0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 -0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 -0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 -0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 -0.00000 0.00000 2.04304 R39 2.04206 -0.00000 -0.00000 0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 -0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 -0.00000 0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 -0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 -0.00000 0.00000 2.61725 R44 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 -0.00000 0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 -0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 -0.00000 0.00000 -0.00000 2.05011 R51 2.69969 0.00000 -0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 -0.00000 -0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 -0.00000 -0.00000 0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 -0.00000 0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 -0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 -0.00000 0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89922 -0.00000 -0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 -0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87689 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 -0.00000 -0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 -0.00000 -0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 -0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 -0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 -0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 -0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98160 -0.00000 -0.00000 0.00000 -0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 0.00000 2.10868 A38 2.19254 0.00000 -0.00000 0.00000 0.00000 2.19254 A39 2.08306 -0.00000 -0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 -0.00000 -0.00000 0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 -0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 -0.00000 -0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 -0.00000 -0.00000 0.00000 -0.00000 2.07766 A47 2.20547 0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 -0.00000 -0.00000 0.00000 -0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 0.00000 0.00000 -0.00000 0.00000 2.06651 A52 2.12108 -0.00000 -0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 -0.00000 0.00000 0.00000 1.92709 A55 2.14416 0.00000 0.00000 -0.00000 0.00000 2.14416 A56 2.21190 0.00000 -0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 -0.00000 -0.00000 0.00000 -0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 0.00000 2.25449 A60 2.06900 -0.00000 -0.00000 0.00000 -0.00000 2.06900 A61 2.08493 -0.00000 -0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 -0.00000 0.00000 0.00000 0.00000 2.12519 A64 2.08611 -0.00000 -0.00000 -0.00000 -0.00000 2.08611 A65 2.07189 0.00000 -0.00000 0.00000 -0.00000 2.07189 A66 2.00203 0.00000 0.00000 0.00000 0.00000 2.00203 A67 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 -0.00000 -0.00000 0.00000 -0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 0.00000 2.10989 A70 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A71 2.07155 -0.00000 -0.00000 -0.00000 -0.00000 2.07155 A72 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A73 2.07414 0.00000 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0.00365 D79 0.00206 -0.00000 -0.00000 -0.00000 -0.00000 0.00206 D80 -3.13959 -0.00000 -0.00000 0.00000 0.00000 -3.13959 D81 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D82 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D83 3.13217 0.00000 -0.00000 0.00000 0.00000 3.13217 D84 -0.00792 0.00000 -0.00000 0.00000 -0.00000 -0.00792 D85 0.00080 0.00000 -0.00000 -0.00000 -0.00000 0.00080 D86 -3.13713 -0.00000 -0.00001 -0.00000 -0.00001 -3.13714 D87 3.13896 0.00000 0.00000 -0.00000 0.00000 3.13896 D88 0.00103 -0.00000 -0.00000 0.00000 -0.00000 0.00103 D89 -3.06409 -0.00000 -0.00005 0.00000 -0.00005 -3.06414 D90 0.07836 -0.00000 -0.00005 0.00000 -0.00005 0.07831 D91 0.08107 -0.00000 -0.00005 0.00000 -0.00005 0.08102 D92 -3.05966 -0.00000 -0.00005 -0.00000 -0.00005 -3.05972 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00178 0.00000 -0.00000 -0.00000 -0.00000 0.00178 D95 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.13975 0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.062165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595306 2.560099 2 9 0 -3.572668 -1.272249 1.666718 3 9 0 -6.950208 -1.307322 -1.571065 4 8 0 -0.926174 0.488281 -1.189496 5 7 0 -2.337240 2.045234 0.855956 6 7 0 1.552296 -0.731094 0.280557 7 7 0 -2.056181 2.825214 -0.211360 8 7 0 -3.813780 3.660743 0.926643 9 7 0 8.536331 1.812224 -1.368952 10 6 0 -1.598767 -0.113592 -0.111402 11 6 0 -0.842050 -1.436833 0.230535 12 6 0 -1.565809 0.843145 1.104090 13 6 0 -3.049143 -0.441386 -0.492667 14 6 0 -0.675954 -2.318604 -1.010135 15 6 0 0.497081 -1.198522 0.876670 16 6 0 -3.964459 -0.998943 0.401764 17 6 0 -3.519977 -0.193056 -1.784363 18 6 0 2.634596 -0.650797 1.128936 19 6 0 -5.275869 -1.299028 0.071129 20 6 0 -4.827799 -0.476998 -2.166569 21 6 0 -3.386769 2.555518 1.518532 22 6 0 2.388950 -1.078353 2.411135 23 6 0 -5.685241 -1.026163 -1.225820 24 6 0 3.909275 -0.131162 0.612462 25 6 0 -2.971896 3.777370 -0.126811 26 6 0 5.071615 -0.109712 1.399182 27 6 0 3.974863 0.359455 -0.700555 28 6 0 6.261754 0.388687 0.895831 29 6 0 5.160099 0.859924 -1.215732 30 6 0 6.313195 0.878182 -0.418283 31 6 0 7.538590 1.392827 -0.942202 32 1 0 -1.464042 -1.965962 0.958904 33 1 0 -0.528800 1.131601 1.293849 34 1 0 -1.974401 0.369042 1.996207 35 1 0 -0.042108 -1.822175 -1.746415 36 1 0 -1.646870 -2.529401 -1.465635 37 1 0 -0.212391 -3.269225 -0.733905 38 1 0 -1.187105 1.430077 -1.201687 39 1 0 -2.826934 0.228599 -2.503493 40 1 0 -5.949626 -1.729859 0.802070 41 1 0 -5.179906 -0.279708 -3.172796 42 1 0 -3.793314 2.101922 2.411737 43 1 0 3.058311 -1.114285 3.258709 44 1 0 -3.024266 4.579912 -0.849859 45 1 0 5.054348 -0.489726 2.415196 46 1 0 3.078594 0.343232 -1.310226 47 1 0 7.153846 0.399478 1.512840 48 1 0 5.198790 1.238040 -2.231843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610431 4.273331 6.297522 0.000000 5 N 5.076686 3.631709 6.197543 2.932419 0.000000 6 N 2.562273 5.336623 8.720844 3.129016 4.813270 7 N 5.930687 4.755640 6.548142 2.773972 1.351491 8 N 7.158665 4.994022 6.384152 4.783391 2.189757 9 N 9.352237 12.859126 15.798903 9.556361 11.101309 10 C 3.861747 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673155 2.969667 6.385352 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916996 14 C 3.916886 4.080607 6.379937 2.823718 5.028444 15 C 1.749970 4.146379 7.839985 3.023243 4.307639 16 C 5.231485 1.352149 3.591915 3.738331 3.481543 17 C 6.260154 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261432 9.979455 4.399058 5.662354 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658347 21 C 5.961511 3.835142 6.096330 4.202548 1.341979 22 C 1.712090 6.011042 10.155305 5.138961 5.874712 23 C 7.499629 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641531 11.139099 5.197338 6.619286 25 C 7.073820 5.392247 6.615658 4.016513 2.090195 26 C 4.702538 8.726207 12.441096 6.559902 7.734987 27 C 4.976473 8.076612 11.085717 4.927050 6.716191 28 C 6.077492 10.003441 13.546881 7.484973 8.757194 29 C 6.293999 9.440122 12.307834 6.097666 7.868097 30 C 6.766618 10.329660 13.491598 7.290765 8.821323 31 C 8.191202 11.720458 14.751663 8.516548 10.059376 32 H 2.768307 2.329923 6.077217 3.305788 4.106430 33 H 3.272562 3.896493 7.442484 2.595914 2.072904 34 H 3.416605 2.314488 6.347778 3.355846 2.059476 35 H 4.387103 4.941331 6.929479 2.535733 5.195847 36 H 4.784281 3.885970 5.443344 3.114813 5.176261 37 H 3.821648 4.587195 7.067396 3.851740 5.940212 38 H 5.206646 4.606650 6.390865 0.977350 2.436211 39 H 6.469807 4.494366 4.497763 2.325277 3.850436 40 H 6.940888 2.570400 2.609880 5.841366 5.225281 41 H 8.361934 5.195118 2.599135 4.755789 5.451325 42 H 5.869992 3.462480 6.119774 4.877828 2.131624 43 H 2.446471 6.821237 11.114605 6.183111 6.698340 44 H 8.006805 6.393879 7.112854 4.610725 3.131517 45 H 4.433280 8.694708 12.675492 7.051024 7.968238 46 H 4.908832 7.463998 10.167067 4.009212 6.076217 47 H 6.775794 10.857092 14.537812 8.520400 9.655088 48 H 7.117698 9.921633 12.430353 6.258099 8.183997 6 7 8 9 10 6 N 0.000000 7 N 5.090227 0.000000 8 N 6.964225 2.254399 0.000000 9 N 7.613547 10.703620 12.696930 0.000000 10 C 3.234832 2.975870 4.497713 10.392807 0.000000 11 C 2.496691 4.453586 5.941467 10.053297 1.562213 12 C 3.588734 2.428883 3.608840 10.445491 1.547208 13 C 4.674938 3.425753 4.407558 11.835111 1.535057 14 C 3.025090 5.385344 7.024930 10.102411 2.553699 15 C 1.298968 4.888088 6.496035 8.873385 2.558503 16 C 5.524583 4.317595 4.691574 12.934754 2.577534 17 C 5.502847 3.704996 4.720979 12.228993 2.548756 18 C 1.377523 5.990195 7.759630 6.865595 4.443917 19 C 6.854943 5.239806 5.241081 14.231325 3.867771 20 C 6.838026 4.733848 5.264703 13.582220 3.844791 21 C 6.060426 2.199029 1.324460 12.290255 3.602469 22 C 2.315154 6.471050 7.945854 7.773982 4.816206 23 C 7.398526 5.388165 5.486579 14.502760 4.332895 24 C 2.454675 6.708614 8.609462 5.395591 5.555431 25 C 6.400040 1.323738 1.353564 11.740699 4.126173 26 C 3.744735 7.874840 9.663843 4.833288 6.839289 27 C 2.832086 6.533970 8.614478 4.833662 5.624609 28 C 4.879700 8.737882 10.593569 3.511325 7.940693 29 C 4.217401 7.546246 9.641829 3.511309 6.917338 30 C 5.073885 8.595360 10.588065 2.592015 7.979784 31 C 6.468532 9.728592 11.726566 1.163399 9.297894 32 H 3.329166 4.967445 6.097714 10.940799 2.143590 33 H 2.971086 2.732558 4.162030 9.472611 2.161034 34 H 4.073248 3.303456 3.919512 11.130255 2.194551 35 H 2.800214 5.292553 7.171691 9.324213 2.831203 36 H 4.064204 5.514766 6.981144 11.070530 2.769908 37 H 3.253515 6.388646 7.984477 10.137286 3.502509 38 H 3.791046 1.918970 4.050319 9.732380 1.934193 39 H 5.277272 3.548288 4.951698 11.529044 2.710643 40 H 7.586062 6.077388 5.799651 15.069925 4.730404 41 H 7.579706 5.307382 5.847979 13.991612 4.714263 42 H 6.414316 3.228223 2.153102 12.899523 4.011330 43 H 3.359212 7.329329 8.687063 7.745219 5.835017 44 H 7.101376 2.103291 2.150387 11.898612 4.960478 45 H 4.108444 8.273284 9.903831 5.634089 7.126648 46 H 2.452418 5.808068 7.969585 5.652281 4.850111 47 H 5.845860 9.678928 11.457238 3.494545 8.916818 48 H 4.846294 7.696497 9.852510 3.494774 7.247756 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104846 1.395951 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458237 5.914248 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834034 5.829747 20 C 4.749061 4.804224 2.442711 4.686861 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439585 22 C 3.914446 4.587007 6.197631 4.757830 2.438891 23 C 5.074063 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582787 7.052455 5.333109 3.584987 25 C 5.643744 3.478775 4.235294 6.573622 6.148193 26 C 6.172392 6.711960 8.344807 6.612001 4.731267 27 C 5.224580 5.847199 7.072568 5.375681 4.124306 28 C 7.364726 7.843510 9.450383 7.687258 5.979219 29 C 6.587305 7.114752 8.343134 6.648672 5.509908 30 C 7.548364 8.024809 9.455166 7.708304 6.310055 31 C 8.922860 9.347703 10.754836 9.014326 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151374 2.579911 34 H 2.767852 1.089768 2.829551 4.236449 3.133503 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703355 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950884 40 H 5.147800 5.092094 3.427727 5.607345 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931636 6.400639 5.626442 43 H 4.948404 5.464101 7.199070 5.798116 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983630 45 H 6.359030 6.879100 8.609562 6.921998 4.861907 46 H 4.573186 5.258262 6.231628 4.612165 3.718028 47 H 8.303656 8.740497 10.432166 8.663668 6.875379 48 H 7.050532 7.552760 8.594975 6.975307 6.140502 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648121 6.824632 0.000000 19 C 1.385340 2.783735 8.007160 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299014 6.832941 4.530032 4.985247 22 C 6.664058 7.300778 1.373746 8.017092 8.567290 23 C 2.368726 2.386296 8.654795 1.387126 1.386290 24 C 7.924211 7.806560 1.470228 9.274903 9.174915 25 C 4.906906 4.337298 7.253848 5.578286 5.069973 26 C 9.134342 9.162824 2.510949 10.499934 10.528431 27 C 8.129771 7.592926 2.482733 9.429852 8.963018 28 C 10.331750 10.158943 3.780362 11.689536 11.537153 29 C 9.451415 8.762182 3.762700 10.734362 10.121737 30 C 10.479802 9.985239 4.273612 11.801957 11.358467 31 C 11.825690 11.203400 5.702207 13.133289 12.566738 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491909 3.634723 5.471532 5.748346 34 H 2.893780 4.122799 4.799488 4.169901 5.117262 35 H 4.547222 3.840708 4.099331 5.565016 4.988874 36 H 3.346745 3.011415 5.347140 4.128571 3.849932 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023045 2.901097 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657949 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699276 4.790500 7.109224 4.386669 5.355546 43 H 7.582529 8.339970 2.220425 8.924873 9.593253 44 H 5.794320 4.888788 7.956046 6.362379 5.528001 45 H 9.254841 9.552138 2.745106 10.623700 10.892637 46 H 7.371360 6.637285 2.671094 8.625672 7.994820 47 H 11.260852 11.187186 4.655543 12.627797 12.564477 48 H 9.793116 8.846760 4.630079 11.020838 10.172419 21 22 23 24 25 21 C 0.000000 22 C 6.881909 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827610 2.538461 9.809946 0.000000 25 C 2.090980 7.665369 5.625299 7.948186 0.000000 26 C 8.869157 3.026384 11.110377 1.403718 9.062899 27 C 7.996291 3.776907 9.773098 1.403218 7.763297 28 C 9.908426 4.409871 12.216133 2.425840 9.888846 29 C 9.132371 4.958866 11.008126 2.426748 8.707846 30 C 10.032648 5.218557 12.175432 2.803577 9.731555 31 C 11.259243 6.623473 13.446251 4.232192 10.808387 32 H 4.945082 4.212169 4.845076 5.688502 6.036411 33 H 3.200939 3.826942 6.131359 4.664265 3.871316 34 H 2.646437 4.615836 5.108659 6.064866 4.137499 35 H 6.403970 4.873246 5.722728 4.902780 6.523931 36 H 6.147267 5.781239 4.315748 6.398498 6.582058 37 H 7.005553 4.632296 5.935099 5.352408 7.591965 38 H 3.674879 5.668586 5.125127 5.630426 3.138570 39 H 4.680241 7.284718 3.372950 7.430687 4.273570 40 H 5.044404 8.517358 2.162736 9.989480 6.329239 41 H 5.767357 9.439581 2.145524 9.847002 5.532921 42 H 1.081130 6.952304 5.157143 8.219120 3.150568 43 H 7.618053 1.080610 9.826926 2.948439 8.470740 44 H 3.136696 8.482508 6.216929 8.509206 1.081487 45 H 9.018313 2.729624 11.352689 2.165551 9.438776 46 H 7.395743 4.042900 8.870580 2.147512 7.057068 47 H 10.758862 5.069039 13.205108 3.408739 10.799503 48 H 9.461125 5.900688 11.162475 3.409931 8.811326 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385880 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428616 32 H 6.808401 6.143538 8.076898 7.522894 8.394714 33 H 5.737299 4.985663 6.842658 6.223775 7.057515 34 H 7.087452 6.531949 8.309360 7.839554 8.647152 35 H 6.243194 4.689284 7.183875 5.876925 7.031767 36 H 7.694160 6.366688 8.754318 7.608206 8.721881 37 H 6.515620 5.540896 7.612550 6.793062 7.738468 38 H 6.950327 5.295590 7.808302 6.372776 7.561271 39 H 8.816598 7.037908 9.704910 8.114777 9.397448 40 H 11.155678 10.252736 12.394145 11.584666 12.596346 41 H 11.226110 9.504225 12.161910 10.585111 11.875160 42 H 9.192582 8.547931 10.312010 9.739851 10.566366 43 H 2.918972 4.322933 4.254899 5.323123 5.299478 44 H 9.622580 8.174493 10.336536 8.997555 10.053718 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375616 3.252962 0.000000 34 H 10.008965 2.605515 1.778923 0.000000 35 H 8.273450 3.059628 4.266717 4.747885 0.000000 36 H 10.001526 2.495852 4.718873 4.526875 1.776025 37 H 9.047421 2.476030 4.855839 4.878030 1.774296 38 H 8.729632 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319926 4.529530 4.581903 3.540353 40 H 13.954412 4.494530 6.149403 4.651211 6.434444 41 H 13.020486 5.807068 6.601174 6.116758 5.550742 42 H 11.839079 4.907536 3.584446 2.546366 6.838152 43 H 6.633714 5.144525 4.666052 5.396514 5.930006 44 H 11.033584 6.968098 4.765887 5.189772 7.119255 45 H 4.581221 6.840283 5.920950 7.093401 6.713292 46 H 4.596592 5.578250 4.518410 6.038703 3.823354 47 H 2.676191 8.953779 7.720557 9.141087 8.206110 48 H 2.676153 8.052318 6.726598 8.371752 6.088314 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929043 6.135530 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410178 7.181037 4.505612 5.348151 4.682227 43 H 6.816209 5.593051 6.662768 8.345203 9.357186 44 H 7.267649 8.338407 3.663386 4.659117 7.148413 45 H 8.007961 6.736541 7.464799 9.317944 11.190511 46 H 5.532286 4.920628 4.403317 6.025968 9.500961 47 H 9.741778 8.530457 8.831888 10.759930 13.294369 48 H 7.851353 7.200010 6.471302 8.093517 11.928966 41 42 43 44 45 41 H 0.000000 42 H 6.227504 0.000000 43 H 10.484703 7.616175 0.000000 44 H 5.801614 4.167719 9.289885 0.000000 45 H 11.662320 9.219423 2.255161 10.080963 0.000000 46 H 8.488819 8.010563 4.795825 7.443540 4.298394 47 H 13.211280 11.115154 4.702440 11.253992 2.452106 48 H 10.531205 10.157119 6.345175 8.983130 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8712092880 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 335. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 350 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 335. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1407 335. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000015 -0.000001582 -0.000001042 2 9 -0.000000044 -0.000000399 -0.000000405 3 9 -0.000000400 0.000001973 -0.000000068 4 8 -0.000000074 0.000000846 0.000000322 5 7 0.000000431 -0.000000092 0.000001256 6 7 -0.000000044 -0.000000376 -0.000000640 7 7 0.000000319 0.000000396 0.000001864 8 7 0.000000601 0.000000173 0.000002399 9 7 0.000000165 -0.000000519 0.000000037 10 6 -0.000000075 0.000000341 0.000000040 11 6 -0.000000222 -0.000000006 -0.000000793 12 6 0.000000198 -0.000000321 0.000000584 13 6 -0.000000146 0.000000749 -0.000000012 14 6 -0.000000489 0.000000671 -0.000001308 15 6 -0.000000117 -0.000000596 -0.000000800 16 6 -0.000000110 0.000000391 -0.000000210 17 6 -0.000000234 0.000001562 0.000000217 18 6 -0.000000018 -0.000001075 -0.000000690 19 6 -0.000000219 0.000000775 -0.000000232 20 6 -0.000000317 0.000001986 0.000000183 21 6 0.000000639 -0.000000445 0.000001773 22 6 0.000000083 -0.000001732 -0.000000974 23 6 -0.000000292 0.000001593 -0.000000059 24 6 -0.000000004 -0.000000961 -0.000000565 25 6 0.000000618 0.000000491 0.000002378 26 6 0.000000149 -0.000001583 -0.000000672 27 6 -0.000000015 -0.000000200 -0.000000300 28 6 0.000000160 -0.000001455 -0.000000591 29 6 0.000000042 -0.000000102 -0.000000083 30 6 0.000000117 -0.000000726 -0.000000250 31 6 -0.000000072 -0.000000707 -0.000000004 32 1 -0.000000222 -0.000000321 -0.000001030 33 1 0.000000293 -0.000000663 0.000000638 34 1 0.000000258 -0.000000843 0.000000364 35 1 -0.000000479 0.000001013 -0.000001110 36 1 -0.000000569 0.000001092 -0.000001333 37 1 -0.000000602 0.000000450 -0.000001906 38 1 0.000000083 0.000000845 0.000000884 39 1 -0.000000256 0.000001862 0.000000372 40 1 -0.000000205 0.000000466 -0.000000411 41 1 -0.000000400 0.000002612 0.000000336 42 1 0.000000542 -0.000000796 0.000001581 43 1 0.000000149 -0.000002334 -0.000001037 44 1 0.000000594 0.000000963 0.000002874 45 1 0.000000161 -0.000002169 -0.000000878 46 1 -0.000000106 0.000000270 -0.000000194 47 1 0.000000187 -0.000001980 -0.000000607 48 1 -0.000000073 0.000000464 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002874 RMS 0.000000897 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 0.000000020 Search for a local minimum. Step number 115 out of a maximum of 288 All quantities 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= -2.32D-11 DEPred=-4.06D-11 R= 5.71D-01 Trust test= 5.71D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00129 0.00226 0.00297 0.00337 0.00496 Eigenvalues --- 0.00620 0.00948 0.01239 0.01503 0.01558 Eigenvalues --- 0.01770 0.01841 0.01956 0.02035 0.02053 Eigenvalues --- 0.02118 0.02125 0.02157 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02225 0.02232 Eigenvalues --- 0.02239 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02953 0.04161 0.04611 Eigenvalues --- 0.04921 0.04939 0.05384 0.05460 0.05563 Eigenvalues --- 0.05607 0.05762 0.06324 0.06809 0.07255 Eigenvalues --- 0.07435 0.08492 0.08639 0.09553 0.12433 Eigenvalues --- 0.15119 0.15279 0.15784 0.15991 0.15998 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16013 Eigenvalues --- 0.16019 0.16023 0.16027 0.16596 0.17748 Eigenvalues --- 0.18073 0.19946 0.20595 0.22032 0.22328 Eigenvalues --- 0.22958 0.23177 0.23380 0.23498 0.23536 Eigenvalues --- 0.23988 0.24211 0.24659 0.24819 0.24975 Eigenvalues --- 0.25035 0.25063 0.25232 0.25493 0.25800 Eigenvalues --- 0.26103 0.27452 0.28490 0.29717 0.30570 Eigenvalues --- 0.31541 0.32714 0.33747 0.34452 0.34481 Eigenvalues --- 0.34641 0.34739 0.34916 0.35041 0.35382 Eigenvalues --- 0.35417 0.35441 0.35459 0.35503 0.35554 Eigenvalues --- 0.35585 0.35730 0.35820 0.35889 0.35958 Eigenvalues --- 0.36095 0.41342 0.41822 0.42160 0.42262 Eigenvalues --- 0.43206 0.44168 0.45153 0.45204 0.46461 Eigenvalues --- 0.46557 0.47111 0.47226 0.47499 0.47731 Eigenvalues --- 0.47951 0.48138 0.48930 0.49795 0.52103 Eigenvalues --- 0.53513 0.54565 0.55209 0.57003 0.58450 Eigenvalues --- 0.61463 0.63611 1.25632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-3.48017472D-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: 0.88393 0.11607 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 -0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 -0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 -0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 -0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 -0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 -0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 -0.00000 0.00000 0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.013335D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595313 2.560097 2 9 0 -3.572667 -1.272245 1.666721 3 9 0 -6.950211 -1.307321 -1.571060 4 8 0 -0.926174 0.488277 -1.189499 5 7 0 -2.337236 2.045234 0.855951 6 7 0 1.552295 -0.731096 0.280557 7 7 0 -2.056179 2.825211 -0.211368 8 7 0 -3.813771 3.660748 0.926641 9 7 0 8.536327 1.812236 -1.368946 10 6 0 -1.598767 -0.113594 -0.111404 11 6 0 -0.842051 -1.436836 0.230534 12 6 0 -1.565806 0.843145 1.104087 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675956 -2.318607 -1.010135 15 6 0 0.497080 -1.198525 0.876669 16 6 0 -3.964459 -0.998941 0.401767 17 6 0 -3.519978 -0.193060 -1.784363 18 6 0 2.634595 -0.650800 1.128936 19 6 0 -5.275870 -1.299025 0.071133 20 6 0 -4.827801 -0.477001 -2.166568 21 6 0 -3.386760 2.555523 1.518532 22 6 0 2.388949 -1.078359 2.411133 23 6 0 -5.685243 -1.026162 -1.225817 24 6 0 3.909273 -0.131163 0.612462 25 6 0 -2.971891 3.777369 -0.126817 26 6 0 5.071614 -0.109718 1.399181 27 6 0 3.974859 0.359463 -0.700551 28 6 0 6.261753 0.388684 0.895832 29 6 0 5.160095 0.859935 -1.215726 30 6 0 6.313193 0.878188 -0.418280 31 6 0 7.538587 1.392835 -0.942197 32 1 0 -1.464044 -1.965963 0.958903 33 1 0 -0.528796 1.131599 1.293844 34 1 0 -1.974398 0.369044 1.996205 35 1 0 -0.042109 -1.822180 -1.746416 36 1 0 -1.646871 -2.529403 -1.465635 37 1 0 -0.212394 -3.269229 -0.733904 38 1 0 -1.187105 1.430073 -1.201692 39 1 0 -2.826935 0.228593 -2.503494 40 1 0 -5.949627 -1.729854 0.802076 41 1 0 -5.179908 -0.279713 -3.172794 42 1 0 -3.793303 2.101931 2.411739 43 1 0 3.058311 -1.114293 3.258707 44 1 0 -3.024261 4.579910 -0.849867 45 1 0 5.054349 -0.489738 2.415193 46 1 0 3.078590 0.343244 -1.310221 47 1 0 7.153846 0.399472 1.512839 48 1 0 5.198785 1.238057 -2.231835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610434 4.273331 6.297522 0.000000 5 N 5.076689 3.631708 6.197544 2.932419 0.000000 6 N 2.562273 5.336621 8.720844 3.129016 4.813267 7 N 5.930692 4.755639 6.548140 2.773971 1.351491 8 N 7.158668 4.994023 6.384158 4.783392 2.189757 9 N 9.352237 12.859123 15.798903 9.556359 11.101298 10 C 3.861749 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369625 2.393664 3.840773 12 C 3.673158 2.969667 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916996 14 C 3.916885 4.080609 6.379938 2.823717 5.028443 15 C 1.749970 4.146379 7.839984 3.023244 4.307639 16 C 5.231484 1.352149 3.591915 3.738331 3.481543 17 C 6.260155 3.616268 3.612973 2.746980 3.657882 18 C 2.537916 6.261431 9.979454 4.399059 5.662351 19 C 6.538938 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136316 4.658348 21 C 5.961513 3.835144 6.096337 4.202549 1.341979 22 C 1.712090 6.011041 10.155304 5.138963 5.874713 23 C 7.499628 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641529 11.139099 5.197338 6.619280 25 C 7.073824 5.392246 6.615659 4.016513 2.090195 26 C 4.702538 8.726205 12.441096 6.559903 7.734984 27 C 4.976473 8.076609 11.085717 4.927047 6.716180 28 C 6.077492 10.003439 13.546881 7.484973 8.757189 29 C 6.293999 9.440118 12.307834 6.097663 7.868085 30 C 6.766618 10.329657 13.491598 7.290764 8.821314 31 C 8.191202 11.720455 14.751663 8.516546 10.059365 32 H 2.768307 2.329924 6.077216 3.305788 4.106430 33 H 3.272567 3.896493 7.442484 2.595913 2.072904 34 H 3.416608 2.314488 6.347779 3.355846 2.059477 35 H 4.387102 4.941333 6.929481 2.535732 5.195846 36 H 4.784280 3.885974 5.443345 3.114811 5.176261 37 H 3.821645 4.587198 7.067396 3.851740 5.940212 38 H 5.206650 4.606650 6.390865 0.977350 2.436211 39 H 6.469808 4.494366 4.497763 2.325277 3.850438 40 H 6.940887 2.570399 2.609880 5.841366 5.225281 41 H 8.361934 5.195118 2.599135 4.755788 5.451327 42 H 5.869993 3.462484 6.119784 4.877830 2.131624 43 H 2.446471 6.821235 11.114604 6.183114 6.698341 44 H 8.006809 6.393878 7.112854 4.610724 3.131517 45 H 4.433280 8.694707 12.675492 7.051026 7.968240 46 H 4.908832 7.463994 10.167067 4.009207 6.076203 47 H 6.775794 10.857090 14.537813 8.520402 9.655085 48 H 7.117698 9.921629 12.430353 6.258095 8.183982 6 7 8 9 10 6 N 0.000000 7 N 5.090225 0.000000 8 N 6.964221 2.254399 0.000000 9 N 7.613547 10.703611 12.696914 0.000000 10 C 3.234831 2.975869 4.497715 10.392804 0.000000 11 C 2.496691 4.453586 5.941468 10.053297 1.562213 12 C 3.588730 2.428883 3.608840 10.445483 1.547208 13 C 4.674937 3.425751 4.407562 11.835109 1.535057 14 C 3.025092 5.385342 7.024932 10.102414 2.553699 15 C 1.298968 4.888088 6.496035 8.873385 2.558503 16 C 5.524582 4.317593 4.691578 12.934751 2.577534 17 C 5.502847 3.704994 4.720984 12.228993 2.548756 18 C 1.377523 5.990194 7.759626 6.865595 4.443916 19 C 6.854943 5.239804 5.241085 14.231323 3.867771 20 C 6.838026 4.733846 5.264709 13.582220 3.844791 21 C 6.060421 2.199029 1.324460 12.290240 3.602471 22 C 2.315154 6.471053 7.945853 7.773982 4.816207 23 C 7.398526 5.388162 5.486585 14.502760 4.332895 24 C 2.454675 6.708611 8.609455 5.395591 5.555430 25 C 6.400037 1.323738 1.353564 11.740686 4.126173 26 C 3.744735 7.874840 9.663839 4.833288 6.839289 27 C 2.832086 6.533960 8.614464 4.833662 5.624606 28 C 4.879700 8.737880 10.593561 3.511325 7.940692 29 C 4.217401 7.546235 9.641813 3.511309 6.917334 30 C 5.073885 8.595353 10.588052 2.592014 7.979781 31 C 6.468531 9.728583 11.726551 1.163399 9.297891 32 H 3.329167 4.967445 6.097716 10.940799 2.143590 33 H 2.971081 2.732559 4.162029 9.472601 2.161034 34 H 4.073244 3.303456 3.919512 11.130246 2.194551 35 H 2.800215 5.292551 7.171692 9.324217 2.831203 36 H 4.064205 5.514763 6.981147 11.070533 2.769908 37 H 3.253518 6.388645 7.984479 10.137291 3.502509 38 H 3.791045 1.918969 4.050319 9.732376 1.934193 39 H 5.277272 3.548287 4.951703 11.529044 2.710643 40 H 7.586061 6.077386 5.799654 15.069923 4.730404 41 H 7.579706 5.307381 5.847986 13.991613 4.714263 42 H 6.414311 3.228223 2.153102 12.899507 4.011333 43 H 3.359212 7.329333 8.687063 7.745218 5.835017 44 H 7.101373 2.103291 2.150387 11.898599 4.960478 45 H 4.108443 8.273289 9.903831 5.634089 7.126649 46 H 2.452419 5.808054 7.969568 5.652281 4.850107 47 H 5.845860 9.678928 11.457232 3.494545 8.916818 48 H 4.846294 7.696482 9.852490 3.494774 7.247751 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069812 0.000000 15 C 1.505841 2.911294 3.876085 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814347 4.491180 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458235 5.914248 4.279832 2.220949 19 C 4.438823 4.406865 2.451882 4.834036 5.829746 20 C 4.749061 4.804225 2.442711 4.686861 6.175455 21 C 4.906466 2.533748 3.624965 6.123705 5.439585 22 C 3.914446 4.587007 6.197631 4.757829 2.438891 23 C 5.074063 5.088470 2.797945 5.177827 6.532326 24 C 4.942240 5.582783 7.052454 5.333110 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172392 6.711958 8.344806 6.612001 4.731267 27 C 5.224580 5.847190 7.072566 5.375685 4.124306 28 C 7.364726 7.843506 9.450383 7.687259 5.979219 29 C 6.587305 7.114743 8.343132 6.648676 5.509908 30 C 7.548365 8.024802 9.455165 7.708306 6.310055 31 C 8.922860 9.347695 10.754835 9.014329 7.720508 32 H 1.094245 2.814697 2.635133 2.150012 2.107541 33 H 2.797430 1.092979 3.466706 4.151373 2.579910 34 H 2.767852 1.089768 2.829551 4.236449 3.133502 35 H 2.167194 4.189388 3.538465 1.091014 2.749590 36 H 2.172194 4.240769 2.696822 1.092974 3.442986 37 H 2.164318 4.703355 4.012734 1.093103 2.717556 38 H 3.223275 2.409257 2.733545 3.788215 3.750413 39 H 3.766740 3.870758 2.131121 3.653089 4.950884 40 H 5.147800 5.092094 3.427727 5.607347 6.468995 41 H 5.633700 5.710890 3.427738 5.396274 7.033532 42 H 5.098079 2.873367 3.931642 6.400643 5.626441 43 H 4.948404 5.464102 7.199070 5.798116 3.498729 44 H 6.490804 4.461888 5.034047 7.289016 6.983630 45 H 6.359030 6.879100 8.609562 6.921996 4.861906 46 H 4.573187 5.258250 6.231625 4.612171 3.718028 47 H 8.303656 8.740495 10.432166 8.663668 6.875379 48 H 7.050533 7.552749 8.594972 6.975313 6.140502 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648120 6.824632 0.000000 19 C 1.385340 2.783735 8.007160 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770294 4.299019 6.832936 4.530037 4.985254 22 C 6.664058 7.300778 1.373746 8.017091 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924210 7.806560 1.470228 9.274902 9.174916 25 C 4.906906 4.337299 7.253846 5.578287 5.069975 26 C 9.134341 9.162825 2.510949 10.499933 10.528432 27 C 8.129769 7.592925 2.482733 9.429850 8.963018 28 C 10.331749 10.158944 3.780362 11.689536 11.537153 29 C 9.451413 8.762181 3.762700 10.734360 10.121737 30 C 10.479800 9.985239 4.273612 11.801955 11.358467 31 C 11.825688 11.203399 5.702207 13.133288 12.566738 32 H 2.738177 3.859477 4.307831 3.970260 4.827053 33 H 4.139902 4.491909 3.634720 5.471532 5.748346 34 H 2.893780 4.122799 4.799485 4.169901 5.117263 35 H 4.547224 3.840709 4.099332 5.565019 4.988876 36 H 3.346748 3.011414 5.347140 4.128574 3.849932 37 H 4.530116 4.637499 4.293215 5.492593 5.581312 38 H 4.023045 2.901097 4.936320 5.077998 4.221680 39 H 3.352811 1.084089 6.617870 3.867765 2.148219 40 H 2.152991 3.867117 8.657948 1.083438 3.411888 41 H 3.843448 2.165784 8.927993 3.401657 1.084156 42 H 3.699282 4.790507 7.109218 4.386678 5.355555 43 H 7.582528 8.339971 2.220425 8.924872 9.593253 44 H 5.794319 4.888789 7.956044 6.362378 5.528001 45 H 9.254841 9.552139 2.745106 10.623699 10.892638 46 H 7.371357 6.637284 2.671094 8.625670 7.994820 47 H 11.260851 11.187187 4.655543 12.627797 12.564478 48 H 9.793113 8.846759 4.630079 11.020837 10.172418 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 5.063886 8.855660 0.000000 24 C 7.827602 2.538461 9.809946 0.000000 25 C 2.090980 7.665370 5.625300 7.948181 0.000000 26 C 8.869152 3.026384 11.110377 1.403718 9.062897 27 C 7.996277 3.776907 9.773098 1.403218 7.763285 28 C 9.908418 4.409871 12.216133 2.425840 9.888841 29 C 9.132356 4.958865 11.008126 2.426748 8.707833 30 C 10.032635 5.218557 12.175431 2.803577 9.731546 31 C 11.259229 6.623473 13.446251 4.232192 10.808376 32 H 4.945085 4.212169 4.845075 5.688502 6.036411 33 H 3.200938 3.826942 6.131360 4.664259 3.871316 34 H 2.646437 4.615835 5.108659 6.064861 4.137499 35 H 6.403972 4.873246 5.722730 4.902781 6.523931 36 H 6.147271 5.781238 4.315750 6.398499 6.582058 37 H 7.005555 4.632295 5.935100 5.352411 7.591965 38 H 3.674880 5.668589 5.125127 5.630425 3.138569 39 H 4.680246 7.284720 3.372950 7.430688 4.273572 40 H 5.044408 8.517356 2.162736 9.989478 6.329239 41 H 5.767364 9.439581 2.145524 9.847003 5.532923 42 H 1.081130 6.952300 5.157152 8.219111 3.150568 43 H 7.618051 1.080610 9.826926 2.948439 8.470742 44 H 3.136696 8.482510 6.216929 8.509202 1.081487 45 H 9.018311 2.729624 11.352689 2.165551 9.438779 46 H 7.395727 4.042899 8.870579 2.147512 7.057052 47 H 10.758855 5.069039 13.205108 3.408739 10.799501 48 H 9.461107 5.900688 11.162474 3.409931 8.811308 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385880 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522894 8.394715 33 H 5.737296 4.985651 6.842653 6.223763 7.057506 34 H 7.087449 6.531940 8.309356 7.839545 8.647145 35 H 6.243194 4.689289 7.183876 5.876929 7.031769 36 H 7.694160 6.366691 8.754319 7.608210 8.721883 37 H 6.515620 5.540903 7.612552 6.793069 7.738473 38 H 6.950329 5.295585 7.808302 6.372771 7.561268 39 H 8.816599 7.037908 9.704912 8.114777 9.397448 40 H 11.155677 10.252734 12.394144 11.584665 12.596344 41 H 11.226112 9.504226 12.161912 10.585112 11.875161 42 H 9.192574 8.547917 10.312000 9.739835 10.566352 43 H 2.918972 4.322933 4.254899 5.323122 5.299478 44 H 9.622579 8.174482 10.336533 8.997542 10.053709 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375607 3.252963 0.000000 34 H 10.008957 2.605517 1.778923 0.000000 35 H 8.273453 3.059628 4.266715 4.747885 0.000000 36 H 10.001529 2.495852 4.718873 4.526876 1.776025 37 H 9.047426 2.476030 4.855838 4.878031 1.774296 38 H 8.729629 4.034592 2.598107 3.460081 3.490686 39 H 10.546903 4.319924 4.529530 4.581904 3.540352 40 H 13.954410 4.494530 6.149403 4.651211 6.434446 41 H 13.020488 5.807066 6.601175 6.116759 5.550743 42 H 11.839063 4.907539 3.584443 2.546366 6.838154 43 H 6.633714 5.144525 4.666054 5.396514 5.930006 44 H 11.033573 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840282 5.920952 7.093401 6.713290 46 H 4.596591 5.578251 4.518395 6.038692 3.823361 47 H 2.676191 8.953779 7.720554 9.141083 8.206110 48 H 2.676153 8.052319 6.726584 8.371741 6.088320 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994810 4.822067 0.000000 39 H 3.174310 4.711903 2.413978 0.000000 40 H 4.929046 6.135532 6.056553 4.951112 0.000000 41 H 4.523035 6.289801 4.769810 2.498563 4.300578 42 H 6.410184 7.181040 4.505613 5.348157 4.682235 43 H 6.816208 5.593050 6.662771 8.345205 9.357184 44 H 7.267648 8.338407 3.663386 4.659118 7.148412 45 H 8.007959 6.736539 7.464803 9.317946 11.190510 46 H 5.532291 4.920638 4.403309 6.025967 9.500959 47 H 9.741778 8.530458 8.831890 10.759932 13.294368 48 H 7.851358 7.200019 6.471294 8.093516 11.928964 41 42 43 44 45 41 H 0.000000 42 H 6.227513 0.000000 43 H 10.484703 7.616171 0.000000 44 H 5.801615 4.167719 9.289888 0.000000 45 H 11.662321 9.219420 2.255161 10.080967 0.000000 46 H 8.488819 8.010548 4.795824 7.443525 4.298394 47 H 13.211281 11.115145 4.702440 11.253991 2.452106 48 H 10.531206 10.157100 6.345174 8.983112 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8712746789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3518 2981. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2612 2126. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000013 -0.000001588 -0.000001018 2 9 -0.000000051 -0.000000396 -0.000000445 3 9 -0.000000510 0.000001947 -0.000000105 4 8 -0.000000049 0.000000829 0.000000337 5 7 0.000000219 -0.000000151 0.000001602 6 7 -0.000000222 -0.000000471 -0.000000609 7 7 0.000000511 0.000000467 0.000001710 8 7 0.000000729 -0.000000081 0.000002427 9 7 -0.000000003 -0.000000609 0.000000105 10 6 -0.000000155 0.000000240 -0.000000011 11 6 -0.000000252 0.000000019 -0.000000744 12 6 0.000000258 -0.000000406 0.000000560 13 6 -0.000000282 0.000000720 -0.000000020 14 6 -0.000000494 0.000000688 -0.000001329 15 6 0.000000040 -0.000000492 -0.000000909 16 6 0.000000025 0.000000482 -0.000000350 17 6 -0.000000103 0.000001547 0.000000420 18 6 -0.000000145 -0.000001066 -0.000000793 19 6 -0.000000151 0.000000752 -0.000000128 20 6 -0.000000265 0.000002032 0.000000103 21 6 0.000000564 -0.000000364 0.000001698 22 6 0.000000090 -0.000001752 -0.000000855 23 6 -0.000000293 0.000001577 -0.000000013 24 6 0.000000023 -0.000000961 -0.000000532 25 6 0.000000427 0.000000703 0.000002413 26 6 0.000000239 -0.000001548 -0.000000616 27 6 -0.000000054 -0.000000201 -0.000000395 28 6 0.000000122 -0.000001487 -0.000000471 29 6 -0.000000046 -0.000000124 -0.000000165 30 6 -0.000000080 -0.000000825 -0.000000131 31 6 0.000000443 -0.000000478 -0.000000228 32 1 -0.000000191 -0.000000322 -0.000001038 33 1 0.000000314 -0.000000646 0.000000647 34 1 0.000000261 -0.000000809 0.000000336 35 1 -0.000000494 0.000000993 -0.000001089 36 1 -0.000000548 0.000001093 -0.000001327 37 1 -0.000000601 0.000000449 -0.000001910 38 1 0.000000081 0.000000869 0.000000864 39 1 -0.000000279 0.000001870 0.000000368 40 1 -0.000000223 0.000000454 -0.000000417 41 1 -0.000000426 0.000002618 0.000000309 42 1 0.000000601 -0.000000754 0.000001458 43 1 0.000000181 -0.000002337 -0.000001002 44 1 0.000000622 0.000000931 0.000002885 45 1 0.000000145 -0.000002152 -0.000000869 46 1 -0.000000112 0.000000248 -0.000000192 47 1 0.000000201 -0.000001957 -0.000000604 48 1 -0.000000055 0.000000452 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002885 RMS 0.000000898 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 0.000000052 Search for a local minimum. Step number 116 out of a maximum of 288 All quantities 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= -1.77D-11 DEPred=-1.01D-12 R= 1.75D+01 Trust test= 1.75D+01 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00127 0.00244 0.00304 0.00337 0.00491 Eigenvalues --- 0.00622 0.00948 0.01247 0.01503 0.01551 Eigenvalues --- 0.01771 0.01839 0.01954 0.02035 0.02052 Eigenvalues --- 0.02118 0.02125 0.02156 0.02168 0.02174 Eigenvalues --- 0.02184 0.02190 0.02201 0.02225 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02459 Eigenvalues --- 0.02499 0.02813 0.02956 0.04153 0.04602 Eigenvalues --- 0.04902 0.04939 0.05390 0.05455 0.05561 Eigenvalues --- 0.05608 0.05762 0.06356 0.06810 0.07248 Eigenvalues --- 0.07406 0.08498 0.08639 0.09552 0.12421 Eigenvalues --- 0.15041 0.15286 0.15787 0.15991 0.15998 Eigenvalues --- 0.16001 0.16004 0.16004 0.16005 0.16012 Eigenvalues --- 0.16019 0.16023 0.16031 0.16589 0.17749 Eigenvalues --- 0.18074 0.19911 0.20658 0.22028 0.22319 Eigenvalues --- 0.22956 0.23154 0.23348 0.23439 0.23515 Eigenvalues --- 0.23986 0.24211 0.24655 0.24808 0.24978 Eigenvalues --- 0.25036 0.25061 0.25232 0.25483 0.25801 Eigenvalues --- 0.26121 0.27449 0.28489 0.29752 0.30555 Eigenvalues --- 0.31501 0.32710 0.33751 0.34453 0.34481 Eigenvalues --- 0.34642 0.34735 0.34916 0.35048 0.35382 Eigenvalues --- 0.35417 0.35441 0.35458 0.35503 0.35553 Eigenvalues --- 0.35585 0.35738 0.35820 0.35887 0.35959 Eigenvalues --- 0.36093 0.41352 0.41820 0.42141 0.42260 Eigenvalues --- 0.43181 0.44116 0.45154 0.45208 0.46437 Eigenvalues --- 0.46558 0.47105 0.47223 0.47499 0.47727 Eigenvalues --- 0.47949 0.48138 0.48927 0.49805 0.52130 Eigenvalues --- 0.53506 0.54565 0.55201 0.57012 0.58446 Eigenvalues --- 0.61466 0.63654 1.25633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-4.32503408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26796989D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 0.00000 0.00000 2.95216 R17 2.92380 0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 -0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 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2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 -0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D3 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D4 3.13416 0.00000 0.00000 0.00001 0.00001 3.13417 D5 -2.80321 0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 -0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 -0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 0.00000 0.00000 -0.00000 -0.00000 3.11056 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D10 -0.98616 -0.00000 0.00000 -0.00000 -0.00000 -0.98617 D11 1.10084 -0.00000 0.00000 -0.00000 -0.00000 1.10083 D12 -3.12433 -0.00000 0.00000 -0.00000 -0.00000 -3.12433 D13 2.11782 -0.00000 0.00000 -0.00001 -0.00001 2.11781 D14 -2.07837 -0.00000 0.00000 -0.00001 -0.00001 -2.07837 D15 -0.02035 -0.00000 0.00000 -0.00001 -0.00001 -0.02035 D16 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D17 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D18 -3.11163 0.00000 0.00000 -0.00000 -0.00000 -3.11163 D19 0.03714 -0.00000 0.00000 0.00000 0.00000 0.03714 D20 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D21 -3.11986 -0.00000 0.00000 -0.00000 -0.00000 -3.11987 D22 0.00455 -0.00000 0.00000 0.00000 0.00000 0.00455 D23 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13389 D24 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00561 D25 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D26 0.00736 -0.00000 0.00000 0.00000 0.00000 0.00736 D27 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D29 3.13828 0.00000 0.00000 -0.00000 -0.00000 3.13828 D30 -0.92511 -0.00000 0.00000 -0.00001 -0.00001 -0.92513 D31 1.24543 -0.00000 0.00000 -0.00001 -0.00001 1.24542 D32 -2.98993 -0.00000 0.00000 -0.00001 -0.00001 -2.98994 D33 -2.99522 -0.00000 0.00000 -0.00001 -0.00001 -2.99523 D34 -0.82467 -0.00000 0.00000 -0.00001 -0.00001 -0.82469 D35 1.22315 -0.00000 0.00000 -0.00001 -0.00001 1.22313 D36 1.17134 -0.00000 0.00000 -0.00001 -0.00001 1.17133 D37 -2.94129 -0.00000 0.00000 -0.00001 -0.00001 -2.94131 D38 -0.89347 -0.00000 0.00000 -0.00001 -0.00001 -0.89349 D39 1.15900 0.00000 0.00000 0.00000 0.00000 1.15900 D40 -0.92547 -0.00000 0.00000 0.00000 0.00000 -0.92547 D41 -3.02598 0.00000 0.00000 0.00000 0.00000 -3.02598 D42 -3.07281 0.00000 0.00000 0.00000 0.00000 -3.07281 D43 1.12590 -0.00000 0.00000 0.00000 0.00000 1.12590 D44 -0.97461 0.00000 0.00000 0.00000 0.00000 -0.97461 D45 -0.96650 0.00000 0.00000 0.00000 0.00000 -0.96650 D46 -3.05097 -0.00000 0.00000 0.00000 0.00000 -3.05097 D47 1.13171 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0.00000 3.13217 D84 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D85 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D86 -3.13713 -0.00000 0.00000 -0.00001 -0.00001 -3.13714 D87 3.13896 0.00000 0.00000 0.00001 0.00001 3.13897 D88 0.00103 0.00000 0.00000 -0.00000 -0.00000 0.00102 D89 -3.06414 -0.00000 0.00000 -0.00006 -0.00006 -3.06420 D90 0.07831 -0.00000 0.00000 -0.00006 -0.00006 0.07825 D91 0.08102 -0.00000 0.00000 -0.00007 -0.00007 0.08095 D92 -3.05971 -0.00000 0.00000 -0.00007 -0.00007 -3.05978 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D95 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D96 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D101 -3.13727 -0.00000 0.00000 -0.00000 -0.00000 -3.13727 D102 0.00980 -0.00000 0.00000 -0.00001 -0.00001 0.00979 D103 0.00348 0.00000 0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 0.00000 -0.00001 -0.00001 -3.13266 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14085 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 0.00001 0.00001 3.13437 D112 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000384 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-2.759274D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595264 2.560107 2 9 0 -3.572673 -1.272278 1.666698 3 9 0 -6.950190 -1.307332 -1.571111 4 8 0 -0.926173 0.488316 -1.189469 5 7 0 -2.337271 2.045227 0.855993 6 7 0 1.552303 -0.731088 0.280554 7 7 0 -2.056209 2.825226 -0.211309 8 7 0 -3.813825 3.660723 0.926692 9 7 0 8.536360 1.812145 -1.368994 10 6 0 -1.598771 -0.113578 -0.111390 11 6 0 -0.842046 -1.436818 0.230535 12 6 0 -1.565831 0.843142 1.104116 13 6 0 -3.049140 -0.441378 -0.492670 14 6 0 -0.675944 -2.318576 -1.010143 15 6 0 0.497084 -1.198504 0.876671 16 6 0 -3.964458 -0.998956 0.401745 17 6 0 -3.519967 -0.193032 -1.784366 18 6 0 2.634600 -0.650779 1.128935 19 6 0 -5.275863 -1.299048 0.071096 20 6 0 -4.827783 -0.476979 -2.166587 21 6 0 -3.386810 2.555491 1.518568 22 6 0 2.388949 -1.078315 2.411140 23 6 0 -5.685228 -1.026166 -1.225853 24 6 0 3.909283 -0.131161 0.612454 25 6 0 -2.971933 3.777373 -0.126753 26 6 0 5.071604 -0.109636 1.399201 27 6 0 3.974895 0.359364 -0.700596 28 6 0 6.261749 0.388743 0.895842 29 6 0 5.160136 0.859812 -1.215781 30 6 0 6.313214 0.878143 -0.418308 31 6 0 7.538614 1.392766 -0.942236 32 1 0 -1.464034 -1.965957 0.958900 33 1 0 -0.528826 1.131604 1.293888 34 1 0 -1.974426 0.369023 1.996223 35 1 0 -0.042101 -1.822137 -1.746418 36 1 0 -1.646858 -2.529374 -1.465646 37 1 0 -0.212376 -3.269198 -0.733922 38 1 0 -1.187112 1.430110 -1.201649 39 1 0 -2.826922 0.228640 -2.503484 40 1 0 -5.949621 -1.729896 0.802025 41 1 0 -5.179885 -0.279677 -3.172813 42 1 0 -3.793360 2.101878 2.411761 43 1 0 3.058309 -1.114243 3.258715 44 1 0 -3.024303 4.579926 -0.849789 45 1 0 5.054318 -0.489570 2.415244 46 1 0 3.078641 0.343084 -1.310286 47 1 0 7.153825 0.399594 1.512871 48 1 0 5.198845 1.237854 -2.231919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439098 0.000000 3 F 8.755120 4.678916 0.000000 4 O 4.610411 4.273329 6.297523 0.000000 5 N 5.076658 3.631708 6.197541 2.932419 0.000000 6 N 2.562273 5.336633 8.720843 3.129018 4.813298 7 N 5.930656 4.755640 6.548141 2.773973 1.351491 8 N 7.158636 4.994022 6.384150 4.783391 2.189757 9 N 9.352238 12.859151 15.798899 9.556373 11.101384 10 C 3.861734 2.898356 5.673934 1.406030 2.478236 11 C 2.833733 3.089654 6.369625 2.393665 3.840773 12 C 3.673130 2.969666 6.385351 2.407404 1.449722 13 C 5.018739 2.372204 4.138974 2.420093 2.916994 14 C 3.916899 4.080595 6.379927 2.823724 5.028444 15 C 1.749970 4.146385 7.839986 3.023236 4.307643 16 C 5.231487 1.352148 3.591915 3.738331 3.481541 17 C 6.260149 3.616267 3.612973 2.746981 3.657878 18 C 2.537916 6.261445 9.979455 4.399050 5.662372 19 C 6.538944 2.333992 2.345269 4.868624 4.520571 20 C 7.406453 4.111189 2.355566 4.136317 4.658344 21 C 5.961486 3.835141 6.096326 4.202548 1.341979 22 C 1.712089 6.011052 10.155309 5.138944 5.874704 23 C 7.499633 3.590308 1.341039 4.994356 4.997635 24 C 3.978994 7.641547 11.139098 5.197337 6.619321 25 C 7.073789 5.392247 6.615657 4.016515 2.090195 26 C 4.702538 8.726214 12.441092 6.559885 7.734981 27 C 4.976474 8.076640 11.085719 4.927077 6.716289 28 C 6.077493 10.003452 13.546876 7.484961 8.757206 29 C 6.294000 9.440151 12.307834 6.097693 7.868200 30 C 6.766619 10.329682 13.491595 7.290773 8.821384 31 C 8.191203 11.720482 14.751660 8.516559 10.059445 32 H 2.768311 2.329920 6.077224 3.305789 4.106426 33 H 3.272527 3.896491 7.442483 2.595913 2.072904 34 H 3.416587 2.314487 6.347777 3.355845 2.059476 35 H 4.387112 4.941321 6.929463 2.535738 5.195850 36 H 4.784293 3.885953 5.443330 3.114822 5.176259 37 H 3.821672 4.587185 7.067386 3.851745 5.940212 38 H 5.206620 4.606650 6.390866 0.977350 2.436211 39 H 6.469798 4.494365 4.497763 2.325278 3.850433 40 H 6.940897 2.570400 2.609880 5.841365 5.225279 41 H 8.361933 5.195118 2.599136 4.755789 5.451322 42 H 5.869971 3.462478 6.119768 4.877827 2.131624 43 H 2.446470 6.821248 11.114611 6.183093 6.698329 44 H 8.006773 6.393880 7.112855 4.610727 3.131517 45 H 4.433280 8.694707 12.675487 7.050992 7.968189 46 H 4.908833 7.464034 10.167072 4.009267 6.076360 47 H 6.775794 10.857098 14.537806 8.520380 9.655077 48 H 7.117699 9.921669 12.430354 6.258143 8.184137 6 7 8 9 10 6 N 0.000000 7 N 5.090251 0.000000 8 N 6.964253 2.254399 0.000000 9 N 7.613547 10.703694 12.697026 0.000000 10 C 3.234842 2.975870 4.497713 10.392827 0.000000 11 C 2.496690 4.453588 5.941467 10.053295 1.562213 12 C 3.588761 2.428883 3.608839 10.445549 1.547208 13 C 4.674942 3.425753 4.407557 11.835122 1.535056 14 C 3.025079 5.385347 7.024930 10.102385 2.553700 15 C 1.298968 4.888089 6.496039 8.873385 2.558503 16 C 5.524589 4.317594 4.691574 12.934769 2.577533 17 C 5.502846 3.704994 4.720976 12.228993 2.548755 18 C 1.377523 5.990205 7.759648 6.865596 4.443920 19 C 6.854947 5.239805 5.241080 14.231334 3.867770 20 C 6.838024 4.733846 5.264700 13.582215 3.844791 21 C 6.060455 2.199029 1.324460 12.290344 3.602468 22 C 2.315154 6.471035 7.945846 7.773984 4.816200 23 C 7.398526 5.388164 5.486577 14.502760 4.332895 24 C 2.454675 6.708644 8.609502 5.395592 5.555441 25 C 6.400064 1.323738 1.353564 11.740787 4.126174 26 C 3.744737 7.874825 9.663836 4.833288 6.839284 27 C 2.832083 6.534071 8.614592 4.833662 5.624641 28 C 4.879701 8.737885 10.593582 3.511325 7.940693 29 C 4.217398 7.546354 9.641954 3.511310 6.917369 30 C 5.073885 8.595418 10.588139 2.592015 7.979800 31 C 6.468531 9.728660 11.726653 1.163399 9.297913 32 H 3.329165 4.967444 6.097712 10.940796 2.143591 33 H 2.971122 2.732557 4.162030 9.472680 2.161034 34 H 4.073277 3.303456 3.919512 11.130315 2.194551 35 H 2.800201 5.292558 7.171692 9.324185 2.831204 36 H 4.064194 5.514769 6.981141 11.070504 2.769908 37 H 3.253498 6.388650 7.984477 10.137245 3.502509 38 H 3.791055 1.918972 4.050320 9.732412 1.934193 39 H 5.277268 3.548285 4.951694 11.529039 2.710643 40 H 7.586067 6.077388 5.799650 15.069938 4.730403 41 H 7.579701 5.307380 5.847975 13.991599 4.714263 42 H 6.414347 3.228223 2.153102 12.899613 4.011328 43 H 3.359212 7.329309 8.687051 7.745222 5.835009 44 H 7.101399 2.103291 2.150387 11.898701 4.960479 45 H 4.108448 8.273224 9.903771 5.634089 7.126629 46 H 2.452413 5.808223 7.969748 5.652281 4.850162 47 H 5.845862 9.678906 11.457221 3.494545 8.916811 48 H 4.846290 7.696650 9.852682 3.494775 7.247800 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529807 0.000000 14 C 1.531133 3.906206 3.069806 0.000000 15 C 1.505840 2.911300 3.876086 2.488097 0.000000 16 C 3.157609 3.104845 1.395951 3.814334 4.491184 17 C 3.574646 3.638081 1.397079 3.633981 4.922275 18 C 3.675874 4.458255 5.914251 4.279826 2.220949 19 C 4.438822 4.406863 2.451882 4.834022 5.829750 20 C 4.749062 4.804222 2.442711 4.686855 6.175454 21 C 4.906464 2.533748 3.624959 6.123700 5.439591 22 C 3.914446 4.587002 6.197630 4.757835 2.438891 23 C 5.074063 5.088468 2.797945 5.177816 6.532327 24 C 4.942239 5.582819 7.052460 5.333097 3.584987 25 C 5.643745 3.478775 4.235294 6.573624 6.148194 26 C 6.172394 6.711959 8.344802 6.612010 4.731269 27 C 5.224576 5.847278 7.072587 5.375638 4.124305 28 C 7.364727 7.843523 9.450382 7.687258 5.979220 29 C 6.587301 7.114832 8.343153 6.648630 5.509907 30 C 7.548363 8.024858 9.455175 7.708282 6.310055 31 C 8.922858 9.347757 10.754847 9.014302 7.720508 32 H 1.094245 2.814692 2.635139 2.150012 2.107542 33 H 2.797431 1.092979 3.466706 4.151379 2.579916 34 H 2.767852 1.089768 2.829550 4.236447 3.133513 35 H 2.167193 4.189392 3.538455 1.091014 2.749588 36 H 2.172195 4.240767 2.696814 1.092974 3.442986 37 H 2.164319 4.703356 4.012729 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788221 3.750406 39 H 3.766743 3.870755 2.131121 3.653093 4.950880 40 H 5.147798 5.092092 3.427726 5.607331 6.469000 41 H 5.633702 5.710887 3.427737 5.396270 7.033530 42 H 5.098076 2.873367 3.931633 6.400634 5.626450 43 H 4.948404 5.464094 7.199068 5.798122 3.498729 44 H 6.490806 4.461888 5.034048 7.289021 6.983630 45 H 6.359036 6.879065 8.609548 6.922026 4.861910 46 H 4.573179 5.258375 6.231659 4.612096 3.718025 47 H 8.303659 8.740493 10.432159 8.663679 6.875381 48 H 7.050526 7.552865 8.595003 6.975248 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371954 0.000000 18 C 6.648128 6.824628 0.000000 19 C 1.385340 2.783735 8.007166 0.000000 20 C 2.759369 1.391799 8.159525 2.425654 0.000000 21 C 3.770287 4.299009 6.832962 4.530029 4.985243 22 C 6.664064 7.300772 1.373746 8.017098 8.567287 23 C 2.368727 2.386296 8.654796 1.387127 1.386290 24 C 7.924220 7.806557 1.470229 9.274909 9.174911 25 C 4.906907 4.337296 7.253861 5.578287 5.069972 26 C 9.134343 9.162813 2.510949 10.499935 10.528421 27 C 8.129792 7.592934 2.482733 9.429865 8.963021 28 C 10.331754 10.158933 3.780363 11.689539 11.537143 29 C 9.451436 8.762189 3.762700 10.734375 10.121738 30 C 10.479815 9.985238 4.273612 11.801965 11.358462 31 C 11.825705 11.203399 5.702208 13.133298 12.566733 32 H 2.738181 3.859486 4.307831 3.970265 4.827062 33 H 4.139900 4.491907 3.634744 5.471531 5.748344 34 H 2.893778 4.122797 4.799512 4.169899 5.117260 35 H 4.547210 3.840700 4.099325 5.565002 4.988863 36 H 3.346729 3.011414 5.347135 4.128554 3.849926 37 H 4.530106 4.637497 4.293207 5.492581 5.581308 38 H 4.023045 2.901097 4.936315 5.077999 4.221680 39 H 3.352811 1.084089 6.617861 3.867765 2.148219 40 H 2.152991 3.867117 8.657957 1.083438 3.411888 41 H 3.843448 2.165784 8.927986 3.401658 1.084156 42 H 3.699272 4.790495 7.109250 4.386664 5.355540 43 H 7.582535 8.339965 2.220426 8.924881 9.593251 44 H 5.794321 4.888788 7.956055 6.362380 5.528000 45 H 9.254835 9.552121 2.745107 10.623696 10.892624 46 H 7.371388 6.637303 2.671093 8.625691 7.994829 47 H 11.260851 11.187172 4.655543 12.627797 12.564463 48 H 9.793142 8.846775 4.630079 11.020856 10.172424 21 22 23 24 25 21 C 0.000000 22 C 6.881906 0.000000 23 C 5.063876 8.855663 0.000000 24 C 7.827651 2.538461 9.809947 0.000000 25 C 2.090980 7.665354 5.625298 7.948220 0.000000 26 C 8.869156 3.026384 11.110373 1.403718 9.062884 27 C 7.996397 3.776909 9.773104 1.403218 7.763407 28 C 9.908445 4.409871 12.216129 2.425840 9.888851 29 C 9.132486 4.958868 11.008131 2.426748 8.707967 30 C 10.032719 5.218559 12.175432 2.803578 9.731623 31 C 11.259324 6.623475 13.446252 4.232193 10.808467 32 H 4.945078 4.212171 4.845083 5.688501 6.036410 33 H 3.200939 3.826931 6.131358 4.664305 3.871315 34 H 2.646437 4.615841 5.108657 6.064902 4.137499 35 H 6.403971 4.873249 5.722713 4.902766 6.523936 36 H 6.147261 5.781243 4.315735 6.398487 6.582060 37 H 7.005551 4.632307 5.935091 5.352390 7.591967 38 H 3.674879 5.668567 5.125127 5.630433 3.138571 39 H 4.680236 7.284708 3.372950 7.430679 4.273567 40 H 5.044401 8.517368 2.162736 9.989489 6.329239 41 H 5.767352 9.439576 2.145524 9.846993 5.532918 42 H 1.081130 6.952306 5.157137 8.219165 3.150568 43 H 7.618046 1.080610 9.826930 2.948441 8.470721 44 H 3.136696 8.482490 6.216930 8.509236 1.081487 45 H 9.018263 2.729621 11.352681 2.165551 9.438710 46 H 7.395892 4.042902 8.870590 2.147512 7.057232 47 H 10.758853 5.069038 13.205101 3.408739 10.799479 48 H 9.461279 5.900691 11.162483 3.409931 8.811498 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411754 1.403264 1.402101 0.000000 31 C 3.718289 3.718388 2.452952 2.452758 1.428616 32 H 6.808404 6.143532 8.076900 7.522888 8.394712 33 H 5.737297 4.985762 6.842674 6.223873 7.057575 34 H 7.087460 6.532025 8.309381 7.839632 8.647204 35 H 6.243201 4.689237 7.183874 5.876878 7.031743 36 H 7.694168 6.366649 8.754318 7.608166 8.721860 37 H 6.515634 5.540831 7.612552 6.792996 7.738434 38 H 6.950307 5.295646 7.808293 6.372833 7.561295 39 H 8.816581 7.037912 9.704895 8.114781 9.397441 40 H 11.155683 10.252751 12.394151 11.584682 12.596357 41 H 11.226097 9.504221 12.161896 10.585105 11.875149 42 H 9.192587 8.548035 10.312034 9.739963 10.566440 43 H 2.918970 4.322938 4.254899 5.323128 5.299481 44 H 9.622559 8.174605 10.336536 8.997680 10.053785 45 H 1.084893 3.405041 2.130236 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146757 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795050 0.000000 33 H 8.375681 3.252956 0.000000 34 H 10.009022 2.605509 1.778923 0.000000 35 H 8.273424 3.059628 4.266726 4.747887 0.000000 36 H 10.001502 2.495853 4.718875 4.526869 1.776025 37 H 9.047383 2.476031 4.855843 4.878029 1.774296 38 H 8.729661 4.034592 2.598105 3.460081 3.490692 39 H 10.546897 4.319934 4.529528 4.581902 3.540349 40 H 13.954424 4.494533 6.149402 4.651209 6.434429 41 H 13.020474 5.807077 6.601173 6.116757 5.550731 42 H 11.839162 4.907530 3.584446 2.546365 6.838150 43 H 6.633718 5.144527 4.666039 5.396517 5.930010 44 H 11.033664 6.968097 4.765887 5.189771 7.119261 45 H 4.581221 6.840290 5.920907 7.093377 6.713319 46 H 4.596592 5.578241 4.518551 6.038805 3.823273 47 H 2.676191 8.953782 7.720552 9.141091 8.206120 48 H 2.676154 8.052310 6.726724 8.371850 6.088249 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994819 4.822071 0.000000 39 H 3.174320 4.711908 2.413976 0.000000 40 H 4.929023 6.135517 6.056554 4.951112 0.000000 41 H 4.523034 6.289799 4.769811 2.498563 4.300578 42 H 6.410168 7.181032 4.505612 5.348145 4.682223 43 H 6.816215 5.593064 6.662746 8.345192 9.357199 44 H 7.267653 8.338411 3.663388 4.659115 7.148415 45 H 8.007988 6.736590 7.464753 9.317921 11.190512 46 H 5.532223 4.920525 4.403416 6.025985 9.500980 47 H 9.741788 8.530476 8.831864 10.759910 13.294372 48 H 7.851296 7.199918 6.471388 8.093529 11.928984 41 42 43 44 45 41 H 0.000000 42 H 6.227498 0.000000 43 H 10.484698 7.616176 0.000000 44 H 5.801613 4.167719 9.289862 0.000000 45 H 11.662304 9.219382 2.255152 10.080890 0.000000 46 H 8.488821 8.010704 4.795831 7.443709 4.298394 47 H 13.211262 11.115153 4.702438 11.253961 2.452105 48 H 10.531202 10.157266 6.345181 8.983312 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623742 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8704899897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3021 821. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000019 -0.000001621 -0.000000990 2 9 -0.000000123 -0.000000449 -0.000000323 3 9 -0.000000139 0.000002032 0.000000009 4 8 -0.000000111 0.000000760 0.000000264 5 7 0.000000879 -0.000000069 0.000000678 6 7 0.000000224 -0.000000241 -0.000000663 7 7 0.000000196 0.000000420 0.000002003 8 7 0.000000341 0.000000386 0.000002189 9 7 0.000000304 -0.000000403 -0.000000007 10 6 0.000000280 0.000000159 0.000000101 11 6 -0.000000265 0.000000048 -0.000001034 12 6 0.000000136 -0.000000176 0.000000789 13 6 0.000000202 0.000000888 0.000000027 14 6 -0.000000526 0.000000637 -0.000001392 15 6 -0.000000366 -0.000000632 -0.000000575 16 6 -0.000000454 0.000000148 0.000000158 17 6 -0.000000533 0.000001619 -0.000000331 18 6 0.000000359 -0.000001026 -0.000000600 19 6 -0.000000372 0.000000805 -0.000000432 20 6 -0.000000474 0.000001889 0.000000398 21 6 0.000000575 -0.000000327 0.000001969 22 6 0.000000067 -0.000001727 -0.000001245 23 6 -0.000000283 0.000001609 -0.000000140 24 6 -0.000000001 -0.000000947 -0.000000591 25 6 0.000000844 0.000000200 0.000002552 26 6 -0.000000234 -0.000001655 -0.000000790 27 6 -0.000000011 -0.000000316 0.000000066 28 6 0.000000150 -0.000001547 -0.000000370 29 6 -0.000000146 -0.000000087 -0.000000173 30 6 0.000000210 -0.000000602 -0.000000415 31 6 -0.000000202 -0.000000840 0.000000030 32 1 -0.000000288 -0.000000310 -0.000001046 33 1 0.000000236 -0.000000655 0.000000648 34 1 0.000000297 -0.000000873 0.000000408 35 1 -0.000000431 0.000001041 -0.000001148 36 1 -0.000000608 0.000001115 -0.000001270 37 1 -0.000000571 0.000000487 -0.000001855 38 1 0.000000072 0.000000856 0.000000899 39 1 -0.000000193 0.000001844 0.000000370 40 1 -0.000000172 0.000000487 -0.000000425 41 1 -0.000000358 0.000002610 0.000000391 42 1 0.000000467 -0.000000869 0.000001766 43 1 0.000000089 -0.000002308 -0.000001088 44 1 0.000000562 0.000000986 0.000002855 45 1 0.000000233 -0.000002168 -0.000000950 46 1 -0.000000074 0.000000308 -0.000000217 47 1 0.000000260 -0.000001985 -0.000000586 48 1 -0.000000028 0.000000502 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002855 RMS 0.000000912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000648 RMS 0.000000111 Search for a local minimum. Step number 117 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 117 DE= 4.96D-11 DEPred=-2.76D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00131 0.00243 0.00301 0.00337 0.00501 Eigenvalues --- 0.00624 0.00949 0.01243 0.01503 0.01556 Eigenvalues --- 0.01769 0.01845 0.01959 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02193 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02459 Eigenvalues --- 0.02499 0.02812 0.02955 0.04151 0.04609 Eigenvalues --- 0.04891 0.04937 0.05374 0.05455 0.05564 Eigenvalues --- 0.05605 0.05760 0.06275 0.06810 0.07227 Eigenvalues --- 0.07420 0.08467 0.08638 0.09539 0.12449 Eigenvalues --- 0.15124 0.15287 0.15786 0.15990 0.15998 Eigenvalues --- 0.15999 0.16003 0.16004 0.16006 0.16012 Eigenvalues --- 0.16021 0.16022 0.16026 0.16585 0.17749 Eigenvalues --- 0.18085 0.19911 0.20655 0.22036 0.22325 Eigenvalues --- 0.22961 0.23161 0.23384 0.23473 0.23537 Eigenvalues --- 0.23988 0.24214 0.24648 0.24815 0.24981 Eigenvalues --- 0.25035 0.25078 0.25249 0.25487 0.25799 Eigenvalues --- 0.26116 0.27485 0.28489 0.29729 0.30591 Eigenvalues --- 0.31544 0.32723 0.33750 0.34453 0.34481 Eigenvalues --- 0.34644 0.34745 0.34921 0.35063 0.35383 Eigenvalues --- 0.35418 0.35443 0.35460 0.35502 0.35553 Eigenvalues --- 0.35585 0.35727 0.35821 0.35893 0.35976 Eigenvalues --- 0.36107 0.41363 0.41810 0.42195 0.42267 Eigenvalues --- 0.43285 0.44332 0.45154 0.45211 0.46490 Eigenvalues --- 0.46557 0.47129 0.47210 0.47492 0.47735 Eigenvalues --- 0.47958 0.48138 0.48925 0.49713 0.52114 Eigenvalues --- 0.53520 0.54562 0.55229 0.57006 0.58452 Eigenvalues --- 0.61456 0.63552 1.25642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.29289796D-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: 0.43305 0.56695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95216 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 0.00000 -0.00000 0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 -0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 0.00000 2.04864 R47 2.65178 0.00000 -0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64959 -0.00000 -0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 -0.00000 0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 0.00000 0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 -0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 -0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 -0.00000 0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 -0.00000 0.00000 1.79345 A8 1.79177 -0.00000 -0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 0.00000 -0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 -0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 0.00000 0.00000 -0.00000 0.00000 1.97211 A17 1.85453 0.00000 -0.00000 0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 0.00000 1.92022 A19 1.89922 0.00000 -0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 -0.00000 0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87689 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 -0.00000 0.00000 -0.00000 1.89632 A25 1.94563 0.00000 -0.00000 0.00000 0.00000 1.94563 A26 1.90543 -0.00000 -0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 -0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 -0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 -0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 -0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89052 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 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3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 -0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 0.00000 -0.00000 0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.576038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595293 2.560102 2 9 0 -3.572670 -1.272261 1.666712 3 9 0 -6.950202 -1.307324 -1.571081 4 8 0 -0.926173 0.488293 -1.189485 5 7 0 -2.337250 2.045232 0.855969 6 7 0 1.552298 -0.731092 0.280557 7 7 0 -2.056187 2.825219 -0.211341 8 7 0 -3.813797 3.660734 0.926656 9 7 0 8.536340 1.812199 -1.368967 10 6 0 -1.598769 -0.113588 -0.111397 11 6 0 -0.842049 -1.436828 0.230535 12 6 0 -1.565816 0.843144 1.104100 13 6 0 -3.049142 -0.441383 -0.492667 14 6 0 -0.675951 -2.318594 -1.010138 15 6 0 0.497082 -1.198516 0.876671 16 6 0 -3.964459 -0.998948 0.401758 17 6 0 -3.519973 -0.193047 -1.784363 18 6 0 2.634598 -0.650791 1.128936 19 6 0 -5.275867 -1.299034 0.071118 20 6 0 -4.827793 -0.476990 -2.166575 21 6 0 -3.386785 2.555507 1.518542 22 6 0 2.388950 -1.078341 2.411136 23 6 0 -5.685237 -1.026163 -1.225831 24 6 0 3.909278 -0.131162 0.612459 25 6 0 -2.971907 3.777370 -0.126792 26 6 0 5.071611 -0.109685 1.399189 27 6 0 3.974874 0.359423 -0.700570 28 6 0 6.261752 0.388708 0.895835 29 6 0 5.160112 0.859884 -1.215749 30 6 0 6.313201 0.878169 -0.418292 31 6 0 7.538598 1.392807 -0.942214 32 1 0 -1.464039 -1.965961 0.958902 33 1 0 -0.528809 1.131602 1.293864 34 1 0 -1.974410 0.369036 1.996214 35 1 0 -0.042106 -1.822161 -1.746417 36 1 0 -1.646866 -2.529392 -1.465638 37 1 0 -0.212385 -3.269215 -0.733911 38 1 0 -1.187106 1.430089 -1.201672 39 1 0 -2.826930 0.228614 -2.503489 40 1 0 -5.949625 -1.729872 0.802054 41 1 0 -5.179898 -0.279695 -3.172801 42 1 0 -3.793335 2.101905 2.411741 43 1 0 3.058312 -1.114273 3.258710 44 1 0 -3.024275 4.579917 -0.849836 45 1 0 5.054337 -0.489670 2.415213 46 1 0 3.078610 0.343179 -1.310247 47 1 0 7.153838 0.399521 1.512851 48 1 0 5.198809 1.237974 -2.231870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439097 0.000000 3 F 8.755117 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076677 3.631711 6.197542 2.932418 0.000000 6 N 2.562273 5.336627 8.720844 3.129017 4.813279 7 N 5.930677 4.755643 6.548144 2.773972 1.351491 8 N 7.158658 4.994023 6.384147 4.783389 2.189757 9 N 9.352238 12.859136 15.798901 9.556364 11.101334 10 C 3.861743 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673148 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916995 14 C 3.916890 4.080603 6.379934 2.823719 5.028443 15 C 1.749970 4.146383 7.839986 3.023241 4.307641 16 C 5.231486 1.352149 3.591915 3.738331 3.481543 17 C 6.260153 3.616268 3.612973 2.746980 3.657879 18 C 2.537916 6.261438 9.979455 4.399055 5.662360 19 C 6.538942 2.333991 2.345268 4.868624 4.520573 20 C 7.406454 4.111189 2.355565 4.136317 4.658345 21 C 5.961505 3.835142 6.096325 4.202546 1.341979 22 C 1.712090 6.011047 10.155307 5.138955 5.874710 23 C 7.499631 3.590307 1.341039 4.994355 4.997637 24 C 3.978994 7.641538 11.139099 5.197337 6.619297 25 C 7.073811 5.392249 6.615657 4.016512 2.090195 26 C 4.702538 8.726210 12.441095 6.559895 7.734984 27 C 4.976473 8.076622 11.085717 4.927059 6.716224 28 C 6.077493 10.003446 13.546879 7.484968 8.757197 29 C 6.293999 9.440133 12.307834 6.097675 7.868132 30 C 6.766618 10.329668 13.491597 7.290767 8.821343 31 C 8.191202 11.720467 14.751661 8.516551 10.059398 32 H 2.768309 2.329923 6.077220 3.305788 4.106429 33 H 3.272551 3.896494 7.442484 2.595914 2.072904 34 H 3.416601 2.314489 6.347778 3.355846 2.059476 35 H 4.387107 4.941328 6.929473 2.535734 5.195846 36 H 4.784285 3.885964 5.443340 3.114816 5.176260 37 H 3.821655 4.587193 7.067394 3.851741 5.940212 38 H 5.206637 4.606651 6.390866 0.977350 2.436210 39 H 6.469804 4.494366 4.497763 2.325277 3.850434 40 H 6.940893 2.570399 2.609880 5.841366 5.225282 41 H 8.361934 5.195118 2.599135 4.755789 5.451323 42 H 5.869989 3.462478 6.119765 4.877826 2.131624 43 H 2.446470 6.821242 11.114608 6.183105 6.698338 44 H 8.006795 6.393882 7.112855 4.610724 3.131517 45 H 4.433281 8.694709 12.675491 7.051012 7.968220 46 H 4.908832 7.464011 10.167069 4.009231 6.076267 47 H 6.775795 10.857095 14.537810 8.520393 9.655083 48 H 7.117699 9.921646 12.430352 6.258114 8.184045 6 7 8 9 10 6 N 0.000000 7 N 5.090234 0.000000 8 N 6.964235 2.254399 0.000000 9 N 7.613547 10.703641 12.696963 0.000000 10 C 3.234836 2.975871 4.497712 10.392813 0.000000 11 C 2.496691 4.453587 5.941466 10.053296 1.562213 12 C 3.588744 2.428883 3.608839 10.445511 1.547208 13 C 4.674939 3.425755 4.407555 11.835114 1.535057 14 C 3.025087 5.385345 7.024928 10.102401 2.553699 15 C 1.298968 4.888087 6.496037 8.873385 2.558503 16 C 5.524586 4.317597 4.691573 12.934759 2.577534 17 C 5.502847 3.704997 4.720973 12.228992 2.548756 18 C 1.377523 5.990197 7.759638 6.865595 4.443918 19 C 6.854945 5.239808 5.241078 14.231328 3.867771 20 C 6.838025 4.733849 5.264696 13.582217 3.844791 21 C 6.060436 2.199029 1.324460 12.290286 3.602467 22 C 2.315154 6.471044 7.945854 7.773983 4.816204 23 C 7.398526 5.388167 5.486574 14.502760 4.332895 24 C 2.454675 6.708622 8.609477 5.395591 5.555434 25 C 6.400047 1.323738 1.353564 11.740726 4.126172 26 C 3.744736 7.874831 9.663841 4.833288 6.839287 27 C 2.832084 6.534003 8.614518 4.833662 5.624620 28 C 4.879700 8.737879 10.593574 3.511325 7.940693 29 C 4.217399 7.546280 9.641873 3.511309 6.917348 30 C 5.073885 8.595376 10.588090 2.592015 7.979789 31 C 6.468531 9.728611 11.726596 1.163399 9.297900 32 H 3.329166 4.967446 6.097713 10.940798 2.143590 33 H 2.971098 2.732556 4.162031 9.472635 2.161034 34 H 4.073258 3.303456 3.919512 11.130276 2.194551 35 H 2.800210 5.292553 7.171688 9.324203 2.831203 36 H 4.064201 5.514768 6.981140 11.070521 2.769908 37 H 3.253509 6.388647 7.984476 10.137270 3.502509 38 H 3.791047 1.918970 4.050317 9.732389 1.934193 39 H 5.277270 3.548287 4.951691 11.529041 2.710643 40 H 7.586064 6.077392 5.799649 15.069930 4.730404 41 H 7.579704 5.307383 5.847971 13.991606 4.714263 42 H 6.414328 3.228223 2.153102 12.899557 4.011328 43 H 3.359212 7.329322 8.687063 7.745220 5.835014 44 H 7.101382 2.103291 2.150387 11.898638 4.960478 45 H 4.108445 8.273260 9.903811 5.634089 7.126641 46 H 2.452416 5.808121 7.969642 5.652281 4.850129 47 H 5.845861 9.678916 11.457232 3.494545 8.916815 48 H 4.846292 7.696548 9.852569 3.494774 7.247771 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505841 2.911297 3.876086 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814342 4.491183 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458244 5.914250 4.279829 2.220949 19 C 4.438823 4.406865 2.451882 4.834030 5.829748 20 C 4.749062 4.804223 2.442711 4.686859 6.175455 21 C 4.906464 2.533748 3.624957 6.123700 5.439588 22 C 3.914446 4.587006 6.197631 4.757831 2.438891 23 C 5.074064 5.088469 2.797945 5.177823 6.532327 24 C 4.942240 5.582798 7.052457 5.333104 3.584987 25 C 5.643744 3.478775 4.235293 6.573621 6.148192 26 C 6.172393 6.711959 8.344805 6.612004 4.731267 27 C 5.224578 5.847227 7.072574 5.375665 4.124305 28 C 7.364726 7.843514 9.450383 7.687258 5.979219 29 C 6.587303 7.114780 8.343140 6.648656 5.509908 30 C 7.548364 8.024826 9.455169 7.708296 6.310055 31 C 8.922859 9.347721 10.754840 9.014317 7.720508 32 H 1.094245 2.814695 2.635136 2.150012 2.107542 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767853 1.089768 2.829550 4.236449 3.133508 35 H 2.167194 4.189390 3.538460 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788217 3.750409 39 H 3.766741 3.870756 2.131121 3.653091 4.950882 40 H 5.147800 5.092094 3.427727 5.607341 6.468998 41 H 5.633702 5.710888 3.427738 5.396273 7.033531 42 H 5.098076 2.873367 3.931631 6.400636 5.626446 43 H 4.948404 5.464100 7.199070 5.798118 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983628 45 H 6.359033 6.879087 8.609557 6.922008 4.861908 46 H 4.573183 5.258302 6.231639 4.612139 3.718027 47 H 8.303657 8.740495 10.432163 8.663672 6.875380 48 H 7.050530 7.552797 8.594984 6.975285 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648124 6.824631 0.000000 19 C 1.385340 2.783735 8.007163 0.000000 20 C 2.759369 1.391799 8.159527 2.425654 0.000000 21 C 3.770287 4.299008 6.832950 4.530028 4.985241 22 C 6.664061 7.300776 1.373746 8.017095 8.567289 23 C 2.368727 2.386296 8.654796 1.387127 1.386290 24 C 7.924215 7.806559 1.470228 9.274905 9.174914 25 C 4.906907 4.337295 7.253852 5.578287 5.069971 26 C 9.134343 9.162820 2.510949 10.499935 10.528428 27 C 8.129779 7.592928 2.482733 9.429856 8.963019 28 C 10.331752 10.158939 3.780363 11.689538 11.537149 29 C 9.451422 8.762184 3.762700 10.734366 10.121737 30 C 10.479807 9.985238 4.273612 11.801960 11.358464 31 C 11.825695 11.203399 5.702208 13.133292 12.566735 32 H 2.738179 3.859481 4.307831 3.970263 4.827057 33 H 4.139902 4.491908 3.634731 5.471532 5.748345 34 H 2.893780 4.122798 4.799497 4.169901 5.117261 35 H 4.547218 3.840705 4.099330 5.565011 4.988870 36 H 3.346740 3.011416 5.347138 4.128565 3.849931 37 H 4.530113 4.637499 4.293210 5.492590 5.581312 38 H 4.023046 2.901098 4.936316 5.077999 4.221681 39 H 3.352811 1.084089 6.617866 3.867765 2.148219 40 H 2.152991 3.867117 8.657953 1.083438 3.411888 41 H 3.843448 2.165784 8.927990 3.401657 1.084156 42 H 3.699270 4.790492 7.109236 4.386662 5.355537 43 H 7.582532 8.339969 2.220425 8.924877 9.593253 44 H 5.794321 4.888787 7.956047 6.362381 5.528000 45 H 9.254840 9.552132 2.745106 10.623699 10.892633 46 H 7.371370 6.637291 2.671093 8.625679 7.994823 47 H 11.260852 11.187181 4.655543 12.627798 12.564472 48 H 9.793125 8.846765 4.630079 11.020844 10.172420 21 22 23 24 25 21 C 0.000000 22 C 6.881911 0.000000 23 C 5.063874 8.855662 0.000000 24 C 7.827625 2.538461 9.809947 0.000000 25 C 2.090980 7.665364 5.625298 7.948196 0.000000 26 C 8.869158 3.026384 11.110375 1.403718 9.062891 27 C 7.996328 3.776908 9.773100 1.403218 7.763334 28 C 9.908434 4.409872 12.216132 2.425840 9.888845 29 C 9.132411 4.958866 11.008128 2.426748 8.707886 30 C 10.032673 5.218558 12.175431 2.803577 9.731576 31 C 11.259271 6.623474 13.446251 4.232193 10.808412 32 H 4.945081 4.212170 4.845079 5.688501 6.036411 33 H 3.200940 3.826939 6.131359 4.664279 3.871316 34 H 2.646437 4.615840 5.108658 6.064879 4.137499 35 H 6.403968 4.873248 5.722722 4.902775 6.523930 36 H 6.147263 5.781240 4.315744 6.398494 6.582058 37 H 7.005551 4.632299 5.935097 5.352400 7.591964 38 H 3.674877 5.668579 5.125128 5.630427 3.138568 39 H 4.680235 7.284715 3.372950 7.430684 4.273567 40 H 5.044401 8.517363 2.162736 9.989484 6.329240 41 H 5.767350 9.439579 2.145524 9.846999 5.532917 42 H 1.081130 6.952310 5.157134 8.219139 3.150568 43 H 7.618055 1.080610 9.826929 2.948440 8.470735 44 H 3.136696 8.482501 6.216930 8.509214 1.081487 45 H 9.018297 2.729623 11.352687 2.165551 9.438751 46 H 7.395795 4.042900 8.870583 2.147512 7.057124 47 H 10.758860 5.069039 13.205106 3.408739 10.799491 48 H 9.461179 5.900689 11.162477 3.409931 8.811384 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428616 32 H 6.808402 6.143536 8.076899 7.522891 8.394713 33 H 5.737298 4.985698 6.842663 6.223810 7.057536 34 H 7.087455 6.531976 8.309368 7.839582 8.647171 35 H 6.243197 4.689267 7.183875 5.876908 7.031758 36 H 7.694163 6.366674 8.754319 7.608192 8.721873 37 H 6.515624 5.540871 7.612550 6.793037 7.738455 38 H 6.950318 5.295608 7.808297 6.372794 7.561277 39 H 8.816591 7.037909 9.704904 8.114777 9.397444 40 H 11.155681 10.252741 12.394148 11.584672 12.596350 41 H 11.226105 9.504223 12.161905 10.585108 11.875155 42 H 9.192586 8.547969 10.312021 9.739892 10.566394 43 H 2.918971 4.322935 4.254899 5.323124 5.299480 44 H 9.622570 8.174530 10.336532 8.997595 10.053737 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375639 3.252960 0.000000 34 H 10.008985 2.605514 1.778923 0.000000 35 H 8.273441 3.059628 4.266720 4.747886 0.000000 36 H 10.001518 2.495852 4.718874 4.526874 1.776025 37 H 9.047406 2.476031 4.855840 4.878031 1.774296 38 H 8.729640 4.034592 2.598105 3.460080 3.490687 39 H 10.546899 4.319929 4.529529 4.581902 3.540350 40 H 13.954417 4.494532 6.149403 4.651211 6.434439 41 H 13.020481 5.807071 6.601173 6.116757 5.550737 42 H 11.839110 4.907534 3.584448 2.546366 6.838149 43 H 6.633716 5.144526 4.666049 5.396517 5.930008 44 H 11.033607 6.968098 4.765887 5.189772 7.119254 45 H 4.581221 6.840286 5.920935 7.093393 6.713302 46 H 4.596592 5.578246 4.518460 6.038739 3.823324 47 H 2.676191 8.953780 7.720555 9.141088 8.206114 48 H 2.676153 8.052315 6.726642 8.371787 6.088290 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994815 4.822068 0.000000 39 H 3.174316 4.711906 2.413978 0.000000 40 H 4.929036 6.135527 6.056555 4.951112 0.000000 41 H 4.523037 6.289802 4.769812 2.498563 4.300578 42 H 6.410172 7.181034 4.505610 5.348143 4.682221 43 H 6.816210 5.593054 6.662760 8.345199 9.357192 44 H 7.267650 8.338407 3.663385 4.659114 7.148416 45 H 8.007971 6.736558 7.464781 9.317936 11.190512 46 H 5.532263 4.920589 4.403351 6.025973 9.500968 47 H 9.741782 8.530463 8.831877 10.759922 13.294371 48 H 7.851332 7.199976 6.471331 8.093520 11.928972 41 42 43 44 45 41 H 0.000000 42 H 6.227494 0.000000 43 H 10.484702 7.616181 0.000000 44 H 5.801612 4.167719 9.289877 0.000000 45 H 11.662314 9.219413 2.255158 10.080934 0.000000 46 H 8.488819 8.010614 4.795827 7.443597 4.298394 47 H 13.211273 11.115157 4.702440 11.253977 2.452106 48 H 10.531203 10.157172 6.345177 8.983190 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709674251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3141 2871. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3219 509. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000030 -0.000001574 -0.000001054 2 9 -0.000000027 -0.000000395 -0.000000398 3 9 -0.000000386 0.000001976 -0.000000066 4 8 -0.000000079 0.000000818 0.000000308 5 7 0.000000342 -0.000000075 0.000001364 6 7 -0.000000094 -0.000000410 -0.000000685 7 7 0.000000394 0.000000423 0.000001774 8 7 0.000000648 0.000000038 0.000002496 9 7 0.000000138 -0.000000542 0.000000048 10 6 -0.000000047 0.000000317 0.000000056 11 6 -0.000000222 -0.000000015 -0.000000828 12 6 0.000000240 -0.000000411 0.000000605 13 6 -0.000000138 0.000000752 -0.000000002 14 6 -0.000000488 0.000000687 -0.000001320 15 6 -0.000000115 -0.000000570 -0.000000772 16 6 -0.000000129 0.000000390 -0.000000237 17 6 -0.000000225 0.000001566 0.000000222 18 6 -0.000000038 -0.000001051 -0.000000709 19 6 -0.000000214 0.000000780 -0.000000249 20 6 -0.000000320 0.000001981 0.000000189 21 6 0.000000548 -0.000000376 0.000001775 22 6 0.000000063 -0.000001760 -0.000000910 23 6 -0.000000316 0.000001575 -0.000000029 24 6 0.000000040 -0.000000954 -0.000000562 25 6 0.000000588 0.000000544 0.000002349 26 6 0.000000145 -0.000001568 -0.000000661 27 6 -0.000000025 -0.000000217 -0.000000311 28 6 0.000000151 -0.000001445 -0.000000578 29 6 0.000000064 -0.000000107 -0.000000095 30 6 0.000000133 -0.000000719 -0.000000263 31 6 -0.000000055 -0.000000690 -0.000000011 32 1 -0.000000222 -0.000000320 -0.000001022 33 1 0.000000290 -0.000000657 0.000000641 34 1 0.000000260 -0.000000827 0.000000348 35 1 -0.000000490 0.000001001 -0.000001093 36 1 -0.000000566 0.000001094 -0.000001325 37 1 -0.000000601 0.000000451 -0.000001903 38 1 0.000000082 0.000000885 0.000000864 39 1 -0.000000253 0.000001866 0.000000373 40 1 -0.000000197 0.000000465 -0.000000417 41 1 -0.000000404 0.000002617 0.000000322 42 1 0.000000578 -0.000000772 0.000001513 43 1 0.000000153 -0.000002333 -0.000001024 44 1 0.000000598 0.000000972 0.000002861 45 1 0.000000159 -0.000002152 -0.000000873 46 1 -0.000000111 0.000000258 -0.000000204 47 1 0.000000185 -0.000001964 -0.000000600 48 1 -0.000000067 0.000000446 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002861 RMS 0.000000895 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 0.000000024 Search for a local minimum. Step number 118 out of a maximum of 288 All quantities 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= -5.91D-12 DEPred=-3.58D-11 R= 1.65D-01 Trust test= 1.65D-01 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.14319859D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.242768D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595289 2.560097 2 9 0 -3.572669 -1.272270 1.666705 3 9 0 -6.950201 -1.307321 -1.571088 4 8 0 -0.926175 0.488305 -1.189481 5 7 0 -2.337256 2.045228 0.855983 6 7 0 1.552300 -0.731093 0.280552 7 7 0 -2.056197 2.825221 -0.211324 8 7 0 -3.813804 3.660729 0.926684 9 7 0 8.536349 1.812177 -1.368974 10 6 0 -1.598770 -0.113584 -0.111397 11 6 0 -0.842047 -1.436826 0.230527 12 6 0 -1.565819 0.843140 1.104106 13 6 0 -3.049142 -0.441379 -0.492669 14 6 0 -0.675948 -2.318583 -1.010151 15 6 0 0.497083 -1.198515 0.876665 16 6 0 -3.964458 -0.998951 0.401753 17 6 0 -3.519974 -0.193036 -1.784364 18 6 0 2.634598 -0.650789 1.128933 19 6 0 -5.275866 -1.299038 0.071111 20 6 0 -4.827793 -0.476980 -2.166577 21 6 0 -3.386789 2.555499 1.518562 22 6 0 2.388948 -1.078336 2.411134 23 6 0 -5.685236 -1.026160 -1.225837 24 6 0 3.909279 -0.131162 0.612457 25 6 0 -2.971918 3.777370 -0.126767 26 6 0 5.071599 -0.109634 1.399206 27 6 0 3.974891 0.359368 -0.700592 28 6 0 6.261741 0.388753 0.895851 29 6 0 5.160131 0.859824 -1.215772 30 6 0 6.313207 0.878158 -0.418297 31 6 0 7.538605 1.392790 -0.942220 32 1 0 -1.464037 -1.965964 0.958892 33 1 0 -0.528812 1.131599 1.293871 34 1 0 -1.974412 0.369026 1.996217 35 1 0 -0.042104 -1.822145 -1.746426 36 1 0 -1.646863 -2.529380 -1.465652 37 1 0 -0.212381 -3.269205 -0.733930 38 1 0 -1.187110 1.430100 -1.201663 39 1 0 -2.826931 0.228630 -2.503487 40 1 0 -5.949623 -1.729882 0.802044 41 1 0 -5.179899 -0.279679 -3.172802 42 1 0 -3.793334 2.101891 2.411761 43 1 0 3.058308 -1.114270 3.258709 44 1 0 -3.024289 4.579920 -0.849807 45 1 0 5.054312 -0.489572 2.415248 46 1 0 3.078638 0.343086 -1.310284 47 1 0 7.153817 0.399606 1.512882 48 1 0 5.198840 1.237870 -2.231909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610420 4.273330 6.297522 0.000000 5 N 5.076667 3.631709 6.197541 2.932419 0.000000 6 N 2.562273 5.336628 8.720845 3.129020 4.813286 7 N 5.930668 4.755640 6.548140 2.773971 1.351491 8 N 7.158645 4.994022 6.384150 4.783391 2.189757 9 N 9.352238 12.859140 15.798903 9.556370 11.101352 10 C 3.861738 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089656 6.369626 2.393664 3.840773 12 C 3.673138 2.969667 6.385352 2.407404 1.449722 13 C 5.018739 2.372205 4.138974 2.420093 2.916995 14 C 3.916895 4.080602 6.379933 2.823720 5.028443 15 C 1.749970 4.146382 7.839985 3.023240 4.307641 16 C 5.231483 1.352149 3.591915 3.738331 3.481542 17 C 6.260150 3.616268 3.612973 2.746981 3.657879 18 C 2.537916 6.261438 9.979455 4.399055 5.662362 19 C 6.538939 2.333992 2.345268 4.868624 4.520571 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961493 3.835142 6.096329 4.202548 1.341979 22 C 1.712089 6.011044 10.155305 5.138952 5.874704 23 C 7.499629 3.590307 1.341039 4.994356 4.997636 24 C 3.978994 7.641539 11.139099 5.197339 6.619304 25 C 7.073800 5.392246 6.615655 4.016513 2.090194 26 C 4.702538 8.726204 12.441092 6.559887 7.734962 27 C 4.976474 8.076633 11.085723 4.927077 6.716267 28 C 6.077493 10.003441 13.546877 7.484962 8.757183 29 C 6.294000 9.440143 12.307839 6.097691 7.868174 30 C 6.766619 10.329671 13.491599 7.290772 8.821357 31 C 8.191203 11.720471 14.751663 8.516556 10.059415 32 H 2.768309 2.329922 6.077220 3.305788 4.106428 33 H 3.272541 3.896493 7.442483 2.595913 2.072904 34 H 3.416590 2.314489 6.347778 3.355846 2.059476 35 H 4.387110 4.941327 6.929473 2.535734 5.195847 36 H 4.784289 3.885964 5.443339 3.114817 5.176260 37 H 3.821663 4.587192 7.067393 3.851742 5.940212 38 H 5.206631 4.606650 6.390866 0.977350 2.436211 39 H 6.469801 4.494366 4.497763 2.325278 3.850434 40 H 6.940890 2.570400 2.609880 5.841366 5.225280 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869975 3.462480 6.119773 4.877828 2.131624 43 H 2.446470 6.821239 11.114606 6.183102 6.698330 44 H 8.006785 6.393879 7.112850 4.610724 3.131517 45 H 4.433281 8.694696 12.675485 7.050996 7.968174 46 H 4.908833 7.464028 10.167078 4.009266 6.076340 47 H 6.775795 10.857086 14.537806 8.520381 9.655053 48 H 7.117699 9.921661 12.430361 6.258140 8.184109 6 7 8 9 10 6 N 0.000000 7 N 5.090242 0.000000 8 N 6.964241 2.254399 0.000000 9 N 7.613546 10.703665 12.696986 0.000000 10 C 3.234839 2.975869 4.497713 10.392819 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588749 2.428883 3.608839 10.445523 1.547208 13 C 4.674941 3.425751 4.407557 11.835118 1.535057 14 C 3.025084 5.385344 7.024930 10.102393 2.553700 15 C 1.298968 4.888088 6.496037 8.873385 2.558503 16 C 5.524587 4.317594 4.691574 12.934763 2.577534 17 C 5.502849 3.704993 4.720977 12.228996 2.548756 18 C 1.377523 5.990200 7.759638 6.865596 4.443918 19 C 6.854946 5.239804 5.241080 14.231331 3.867770 20 C 6.838027 4.733845 5.264700 13.582220 3.844791 21 C 6.060442 2.199029 1.324460 12.290305 3.602469 22 C 2.315154 6.471039 7.945845 7.773984 4.816201 23 C 7.398527 5.388163 5.486577 14.502763 4.332895 24 C 2.454675 6.708631 8.609483 5.395591 5.555437 25 C 6.400055 1.323738 1.353564 11.740752 4.126172 26 C 3.744737 7.874811 9.663813 4.833288 6.839280 27 C 2.832082 6.534052 8.614568 4.833662 5.624636 28 C 4.879701 8.737866 10.593554 3.511325 7.940688 29 C 4.217398 7.546330 9.641924 3.511309 6.917363 30 C 5.073885 8.595395 10.588107 2.592014 7.979794 31 C 6.468531 9.728633 11.726616 1.163399 9.297905 32 H 3.329166 4.967445 6.097713 10.940796 2.143591 33 H 2.971105 2.732558 4.162030 9.472649 2.161034 34 H 4.073262 3.303456 3.919512 11.130287 2.194551 35 H 2.800207 5.292553 7.171690 9.324195 2.831203 36 H 4.064198 5.514766 6.981143 11.070513 2.769908 37 H 3.253504 6.388647 7.984477 10.137258 3.502509 38 H 3.791053 1.918970 4.050319 9.732401 1.934193 39 H 5.277272 3.548285 4.951695 11.529045 2.710643 40 H 7.586065 6.077387 5.799650 15.069933 4.730403 41 H 7.579705 5.307379 5.847976 13.991608 4.714263 42 H 6.414332 3.228223 2.153102 12.899573 4.011330 43 H 3.359212 7.329316 8.687052 7.745223 5.835011 44 H 7.101390 2.103291 2.150387 11.898668 4.960478 45 H 4.108448 8.273214 9.903752 5.634089 7.126626 46 H 2.452412 5.808205 7.969726 5.652281 4.850157 47 H 5.845862 9.678886 11.457192 3.494545 8.916805 48 H 4.846290 7.696623 9.852649 3.494774 7.247793 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505841 2.911297 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395951 3.814341 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458245 5.914250 4.279829 2.220949 19 C 4.438823 4.406864 2.451882 4.834030 5.829748 20 C 4.749061 4.804223 2.442711 4.686859 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439588 22 C 3.914446 4.587000 6.197629 4.757834 2.438891 23 C 5.074064 5.088469 2.797945 5.177823 6.532327 24 C 4.942240 5.582803 7.052458 5.333102 3.584987 25 C 5.643744 3.478775 4.235292 6.573621 6.148193 26 C 6.172395 6.711943 8.344799 6.612016 4.731269 27 C 5.224576 5.847259 7.072586 5.375644 4.124304 28 C 7.364727 7.843503 9.450379 7.687265 5.979220 29 C 6.587301 7.114810 8.343151 6.648637 5.509907 30 C 7.548363 8.024836 9.455172 7.708290 6.310055 31 C 8.922858 9.347733 10.754843 9.014310 7.720507 32 H 1.094245 2.814695 2.635136 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579914 34 H 2.767852 1.089768 2.829551 4.236449 3.133507 35 H 2.167193 4.189390 3.538460 1.091014 2.749590 36 H 2.172194 4.240768 2.696818 1.092974 3.442986 37 H 2.164318 4.703356 4.012732 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788217 3.750409 39 H 3.766741 3.870756 2.131121 3.653091 4.950882 40 H 5.147799 5.092093 3.427727 5.607340 6.468998 41 H 5.633702 5.710888 3.427738 5.396273 7.033531 42 H 5.098077 2.873367 3.931636 6.400638 5.626445 43 H 4.948404 5.464093 7.199067 5.798121 3.498729 44 H 6.490804 4.461888 5.034046 7.289017 6.983630 45 H 6.359037 6.879052 8.609546 6.922032 4.861911 46 H 4.573178 5.258357 6.231659 4.612102 3.718024 47 H 8.303659 8.740473 10.432155 8.663687 6.875381 48 H 7.050526 7.552842 8.595001 6.975256 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648124 6.824631 0.000000 19 C 1.385340 2.783735 8.007163 0.000000 20 C 2.759369 1.391799 8.159527 2.425654 0.000000 21 C 3.770289 4.299012 6.832949 4.530031 4.985245 22 C 6.664059 7.300774 1.373746 8.017093 8.567287 23 C 2.368726 2.386296 8.654796 1.387126 1.386290 24 C 7.924216 7.806560 1.470229 9.274906 9.174915 25 C 4.906905 4.337294 7.253854 5.578284 5.069970 26 C 9.134337 9.162815 2.510949 10.499930 10.528424 27 C 8.129788 7.592938 2.482733 9.429864 8.963026 28 C 10.331748 10.158936 3.780363 11.689535 11.537146 29 C 9.451432 8.762193 3.762700 10.734374 10.121744 30 C 10.479810 9.985241 4.273612 11.801962 11.358467 31 C 11.825699 11.203402 5.702208 13.133295 12.566738 32 H 2.738179 3.859481 4.307831 3.970262 4.827057 33 H 4.139901 4.491908 3.634732 5.471532 5.748345 34 H 2.893780 4.122798 4.799497 4.169901 5.117262 35 H 4.547217 3.840705 4.099329 5.565011 4.988870 36 H 3.346739 3.011415 5.347138 4.128565 3.849930 37 H 4.530112 4.637499 4.293210 5.492589 5.581311 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617866 3.867765 2.148219 40 H 2.152991 3.867117 8.657953 1.083438 3.411888 41 H 3.843448 2.165784 8.927990 3.401657 1.084156 42 H 3.699275 4.790499 7.109234 4.386669 5.355544 43 H 7.582529 8.339967 2.220426 8.924874 9.593251 44 H 5.794318 4.888785 7.956051 6.362377 5.527997 45 H 9.254829 9.552123 2.745107 10.623690 10.892625 46 H 7.371387 6.637308 2.671093 8.625692 7.994836 47 H 11.260844 11.187174 4.655543 12.627791 12.564466 48 H 9.793139 8.846779 4.630079 11.020856 10.172431 21 22 23 24 25 21 C 0.000000 22 C 6.881902 0.000000 23 C 5.063878 8.855660 0.000000 24 C 7.827630 2.538461 9.809948 0.000000 25 C 2.090980 7.665358 5.625296 7.948205 0.000000 26 C 8.869132 3.026384 11.110372 1.403718 9.062867 27 C 7.996372 3.776909 9.773107 1.403218 7.763387 28 C 9.908415 4.409871 12.216129 2.425840 9.888829 29 C 9.132456 4.958868 11.008135 2.426748 8.707941 30 C 10.032687 5.218559 12.175433 2.803578 9.731596 31 C 11.259288 6.623475 13.446253 4.232193 10.808435 32 H 4.945081 4.212171 4.845079 5.688501 6.036410 33 H 3.200939 3.826932 6.131359 4.664285 3.871316 34 H 2.646437 4.615833 5.108659 6.064883 4.137499 35 H 6.403970 4.873250 5.722722 4.902773 6.523931 36 H 6.147265 5.781242 4.315744 6.398492 6.582058 37 H 7.005553 4.632304 5.935097 5.352397 7.591964 38 H 3.674879 5.668575 5.125127 5.630432 3.138569 39 H 4.680239 7.284713 3.372950 7.430685 4.273567 40 H 5.044403 8.517361 2.162736 9.989484 6.329237 41 H 5.767355 9.439578 2.145524 9.847000 5.532916 42 H 1.081130 6.952299 5.157142 8.219141 3.150568 43 H 7.618044 1.080610 9.826926 2.948441 8.470727 44 H 3.136696 8.482496 6.216926 8.509224 1.081487 45 H 9.018242 2.729621 11.352679 2.165551 9.438697 46 H 7.395870 4.042902 8.870595 2.147512 7.057213 47 H 10.758823 5.069038 13.205100 3.408739 10.799456 48 H 9.461248 5.900691 11.162488 3.409931 8.811468 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143532 8.076900 7.522888 8.394713 33 H 5.737278 4.985736 6.842650 6.223845 7.057547 34 H 7.087439 6.532004 8.309357 7.839609 8.647179 35 H 6.243208 4.689245 7.183882 5.876887 7.031752 36 H 7.694173 6.366655 8.754326 7.608174 8.721868 37 H 6.515642 5.540839 7.612562 6.793007 7.738446 38 H 6.950305 5.295640 7.808288 6.372824 7.561287 39 H 8.816587 7.037919 9.704901 8.114787 9.397448 40 H 11.155677 10.252748 12.394145 11.584679 12.596352 41 H 11.226102 9.504230 12.161902 10.585115 11.875157 42 H 9.192559 8.548008 10.312001 9.739932 10.566405 43 H 2.918970 4.322938 4.254899 5.323128 5.299482 44 H 9.622545 8.174586 10.336516 8.997655 10.053759 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375652 3.252961 0.000000 34 H 10.008995 2.605514 1.778923 0.000000 35 H 8.273433 3.059628 4.266720 4.747886 0.000000 36 H 10.001511 2.495852 4.718874 4.526874 1.776025 37 H 9.047395 2.476031 4.855841 4.878030 1.774296 38 H 8.729651 4.034592 2.598105 3.460081 3.490688 39 H 10.546903 4.319929 4.529529 4.581903 3.540351 40 H 13.954419 4.494531 6.149403 4.651211 6.434438 41 H 13.020483 5.807071 6.601173 6.116758 5.550737 42 H 11.839124 4.907535 3.584445 2.546366 6.838151 43 H 6.633718 5.144526 4.666042 5.396510 5.930010 44 H 11.033634 6.968097 4.765887 5.189772 7.119256 45 H 4.581221 6.840292 5.920892 7.093359 6.713326 46 H 4.596591 5.578240 4.518526 6.038786 3.823281 47 H 2.676191 8.953783 7.720529 9.141067 8.206128 48 H 2.676153 8.052310 6.726695 8.371827 6.088258 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994815 4.822068 0.000000 39 H 3.174316 4.711906 2.413977 0.000000 40 H 4.929035 6.135526 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410175 7.181036 4.505612 5.348149 4.682227 43 H 6.816213 5.593060 6.662756 8.345197 9.357189 44 H 7.267649 8.338407 3.663386 4.659113 7.148412 45 H 8.007993 6.736597 7.464753 9.317927 11.190504 46 H 5.532229 4.920532 4.403409 6.025992 9.500980 47 H 9.741796 8.530487 8.831859 10.759915 13.294365 48 H 7.851304 7.199929 6.471377 8.093536 11.928983 41 42 43 44 45 41 H 0.000000 42 H 6.227502 0.000000 43 H 10.484700 7.616168 0.000000 44 H 5.801609 4.167719 9.289871 0.000000 45 H 11.662308 9.219357 2.255152 10.080880 0.000000 46 H 8.488831 8.010682 4.795831 7.443691 4.298394 47 H 13.211268 11.115119 4.702438 11.253940 2.452105 48 H 10.531214 10.157234 6.345181 8.983283 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623743 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8708262355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1141. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3400 709. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000015 -0.000001545 -0.000001043 2 9 -0.000000061 -0.000000404 -0.000000404 3 9 -0.000000310 0.000001991 -0.000000043 4 8 -0.000000068 0.000000743 0.000000283 5 7 0.000000679 -0.000000130 0.000001146 6 7 -0.000000037 -0.000000336 -0.000000636 7 7 0.000000148 0.000000362 0.000001851 8 7 0.000000498 0.000000179 0.000002184 9 7 0.000000197 -0.000000495 0.000000024 10 6 0.000000100 0.000000298 0.000000067 11 6 -0.000000189 -0.000000013 -0.000000816 12 6 0.000000186 -0.000000281 0.000000643 13 6 -0.000000037 0.000000768 0.000000013 14 6 -0.000000491 0.000000675 -0.000001322 15 6 -0.000000227 -0.000000617 -0.000000764 16 6 -0.000000230 0.000000311 -0.000000063 17 6 -0.000000350 0.000001573 0.000000025 18 6 0.000000154 -0.000001010 -0.000000645 19 6 -0.000000248 0.000000789 -0.000000298 20 6 -0.000000362 0.000001957 0.000000242 21 6 0.000000571 -0.000000347 0.000001814 22 6 0.000000077 -0.000001760 -0.000001059 23 6 -0.000000312 0.000001597 -0.000000086 24 6 -0.000000009 -0.000000966 -0.000000585 25 6 0.000000738 0.000000561 0.000002579 26 6 0.000000002 -0.000001606 -0.000000705 27 6 -0.000000025 -0.000000245 -0.000000180 28 6 0.000000146 -0.000001518 -0.000000467 29 6 -0.000000080 -0.000000097 -0.000000132 30 6 0.000000144 -0.000000691 -0.000000302 31 6 -0.000000016 -0.000000696 -0.000000029 32 1 -0.000000232 -0.000000317 -0.000001032 33 1 0.000000293 -0.000000670 0.000000642 34 1 0.000000252 -0.000000843 0.000000368 35 1 -0.000000471 0.000001013 -0.000001120 36 1 -0.000000586 0.000001097 -0.000001329 37 1 -0.000000601 0.000000460 -0.000001900 38 1 0.000000052 0.000000880 0.000000890 39 1 -0.000000220 0.000001872 0.000000373 40 1 -0.000000191 0.000000471 -0.000000410 41 1 -0.000000382 0.000002611 0.000000354 42 1 0.000000524 -0.000000831 0.000001643 43 1 0.000000146 -0.000002338 -0.000001043 44 1 0.000000585 0.000000946 0.000002882 45 1 0.000000189 -0.000002182 -0.000000903 46 1 -0.000000089 0.000000292 -0.000000200 47 1 0.000000224 -0.000001987 -0.000000597 48 1 -0.000000061 0.000000483 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002882 RMS 0.000000899 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 0.000000046 Search for a local minimum. Step number 119 out of a maximum of 288 All quantities 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= -3.37D-11 DEPred=-8.24D-12 R= 4.08D+00 Trust test= 4.08D+00 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.34769486D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 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2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 -0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 0.00000 0.00000 0.00000 0.00000 2.00203 A67 2.12300 -0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00001 -0.00001 3.13416 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98617 0.00000 0.00000 -0.00000 -0.00000 -0.98617 D11 1.10083 -0.00000 0.00000 -0.00000 -0.00000 1.10083 D12 -3.12433 0.00000 0.00000 -0.00000 -0.00000 -3.12433 D13 2.11781 -0.00000 0.00000 -0.00000 -0.00000 2.11781 D14 -2.07837 -0.00000 0.00000 -0.00000 -0.00000 -2.07838 D15 -0.02035 -0.00000 0.00000 -0.00000 -0.00000 -0.02036 D16 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D17 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D18 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D19 0.03714 -0.00000 0.00000 0.00000 0.00000 0.03714 D20 -0.00776 0.00000 0.00000 0.00000 0.00000 -0.00776 D21 -3.11987 0.00000 0.00000 0.00001 0.00001 -3.11986 D22 0.00455 0.00000 0.00000 -0.00000 -0.00000 0.00455 D23 -3.13389 -0.00000 0.00000 0.00000 0.00000 -3.13388 D24 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00561 D25 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D26 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00822 D29 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D30 -0.92512 0.00000 0.00000 0.00000 0.00000 -0.92512 D31 1.24543 0.00000 0.00000 0.00000 0.00000 1.24543 D32 -2.98994 0.00000 0.00000 0.00000 0.00000 -2.98993 D33 -2.99523 0.00000 0.00000 0.00000 0.00000 -2.99522 D34 -0.82468 -0.00000 0.00000 0.00000 0.00000 -0.82468 D35 1.22314 0.00000 0.00000 0.00000 0.00000 1.22314 D36 1.17134 -0.00000 0.00000 0.00000 0.00000 1.17134 D37 -2.94130 -0.00000 0.00000 0.00000 0.00000 -2.94130 D38 -0.89348 0.00000 0.00000 0.00000 0.00000 -0.89348 D39 1.15900 -0.00000 0.00000 -0.00000 -0.00000 1.15900 D40 -0.92547 -0.00000 0.00000 -0.00000 -0.00000 -0.92547 D41 -3.02598 -0.00000 0.00000 -0.00000 -0.00000 -3.02598 D42 -3.07281 -0.00000 0.00000 -0.00000 -0.00000 -3.07282 D43 1.12590 -0.00000 0.00000 -0.00000 -0.00000 1.12590 D44 -0.97461 -0.00000 0.00000 -0.00000 -0.00000 -0.97461 D45 -0.96650 -0.00000 0.00000 -0.00000 -0.00000 -0.96650 D46 -3.05097 -0.00000 0.00000 -0.00000 -0.00000 -3.05097 D47 1.13171 -0.00000 0.00000 -0.00000 -0.00000 1.13171 D48 -3.09828 -0.00000 0.00000 -0.00000 -0.00000 -3.09828 D49 0.04798 -0.00000 0.00000 -0.00000 -0.00000 0.04798 D50 1.12400 0.00000 0.00000 0.00000 0.00000 1.12400 D51 -2.01293 0.00000 0.00000 0.00000 0.00000 -2.01293 D52 -0.98888 -0.00000 0.00000 0.00000 0.00000 -0.98888 D53 2.15738 -0.00000 0.00000 -0.00000 -0.00000 2.15738 D54 1.12337 0.00000 0.00000 -0.00000 -0.00000 1.12337 D55 -0.97954 0.00000 0.00000 -0.00000 -0.00000 -0.97954 D56 -3.06759 0.00000 0.00000 -0.00000 -0.00000 -3.06759 D57 -1.07617 -0.00000 0.00000 -0.00000 -0.00000 -1.07617 D58 3.10410 -0.00000 0.00000 -0.00000 -0.00000 3.10410 D59 1.01605 -0.00000 0.00000 -0.00000 -0.00000 1.01605 D60 -3.12209 0.00000 0.00000 -0.00000 -0.00000 -3.12209 D61 1.05818 0.00000 0.00000 -0.00000 -0.00000 1.05818 D62 -1.02986 0.00000 0.00000 -0.00000 -0.00000 -1.02986 D63 1.92775 0.00000 0.00000 0.00002 0.00002 1.92777 D64 -1.24533 0.00000 0.00000 0.00001 0.00001 -1.24531 D65 -2.17289 0.00000 0.00000 0.00002 0.00002 -2.17287 D66 0.93722 0.00000 0.00000 0.00001 0.00001 0.93723 D67 -0.10994 0.00000 0.00000 0.00002 0.00002 -0.10992 D68 3.00017 0.00000 0.00000 0.00001 0.00001 3.00019 D69 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D70 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D71 3.13491 0.00000 0.00000 -0.00000 -0.00000 3.13491 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D74 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D75 0.00433 0.00000 0.00000 0.00000 0.00000 0.00433 D76 -3.12887 0.00000 0.00000 0.00000 0.00000 -3.12887 D77 -3.13788 0.00000 0.00000 0.00000 0.00000 -3.13788 D78 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D79 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D80 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D81 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D83 3.13217 -0.00000 0.00000 -0.00000 -0.00000 3.13217 D84 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-0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.853687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595306 2.560101 2 9 0 -3.572670 -1.272253 1.666718 3 9 0 -6.950207 -1.307323 -1.571070 4 8 0 -0.926174 0.488283 -1.189492 5 7 0 -2.337241 2.045234 0.855958 6 7 0 1.552296 -0.731093 0.280558 7 7 0 -2.056178 2.825216 -0.211355 8 7 0 -3.813783 3.660742 0.926641 9 7 0 8.536331 1.812222 -1.368957 10 6 0 -1.598768 -0.113592 -0.111400 11 6 0 -0.842050 -1.436832 0.230536 12 6 0 -1.565811 0.843145 1.104094 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675954 -2.318602 -1.010135 15 6 0 0.497081 -1.198521 0.876672 16 6 0 -3.964460 -0.998945 0.401763 17 6 0 -3.519976 -0.193055 -1.784362 18 6 0 2.634597 -0.650796 1.128937 19 6 0 -5.275869 -1.299030 0.071127 20 6 0 -4.827797 -0.476996 -2.166570 21 6 0 -3.386774 2.555516 1.518531 22 6 0 2.388951 -1.078353 2.411135 23 6 0 -5.685240 -1.026163 -1.225823 24 6 0 3.909275 -0.131163 0.612461 25 6 0 -2.971893 3.777372 -0.126808 26 6 0 5.071614 -0.109707 1.399183 27 6 0 3.974864 0.359449 -0.700558 28 6 0 6.261754 0.388691 0.895831 29 6 0 5.160100 0.859918 -1.215735 30 6 0 6.313196 0.878181 -0.418286 31 6 0 7.538590 1.392824 -0.942206 32 1 0 -1.464042 -1.965962 0.958905 33 1 0 -0.528802 1.131600 1.293855 34 1 0 -1.974405 0.369042 1.996209 35 1 0 -0.042108 -1.822172 -1.746415 36 1 0 -1.646869 -2.529399 -1.465634 37 1 0 -0.212389 -3.269223 -0.733905 38 1 0 -1.187104 1.430079 -1.201683 39 1 0 -2.826932 0.228602 -2.503491 40 1 0 -5.949626 -1.729863 0.802066 41 1 0 -5.179903 -0.279705 -3.172797 42 1 0 -3.793323 2.101919 2.411733 43 1 0 3.058313 -1.114287 3.258708 44 1 0 -3.024260 4.579915 -0.849855 45 1 0 5.054347 -0.489716 2.415198 46 1 0 3.078596 0.343222 -1.310229 47 1 0 7.153845 0.399487 1.512841 48 1 0 5.198792 1.238029 -2.231848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439097 0.000000 3 F 8.755116 4.678916 0.000000 4 O 4.610430 4.273332 6.297522 0.000000 5 N 5.076686 3.631712 6.197544 2.932418 0.000000 6 N 2.562273 5.336625 8.720844 3.129015 4.813271 7 N 5.930686 4.755645 6.548146 2.773972 1.351490 8 N 7.158667 4.994026 6.384151 4.783389 2.189758 9 N 9.352237 12.859129 15.798901 9.556360 11.101311 10 C 3.861747 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369626 2.393664 3.840773 12 C 3.673156 2.969669 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916887 4.080606 6.379936 2.823717 5.028443 15 C 1.749970 4.146382 7.839985 3.023242 4.307640 16 C 5.231487 1.352149 3.591915 3.738332 3.481545 17 C 6.260155 3.616268 3.612973 2.746980 3.657880 18 C 2.537917 6.261436 9.979455 4.399057 5.662356 19 C 6.538941 2.333991 2.345268 4.868624 4.520575 20 C 7.406454 4.111189 2.355565 4.136316 4.658347 21 C 5.961514 3.835145 6.096328 4.202547 1.341979 22 C 1.712090 6.011046 10.155306 5.138960 5.874714 23 C 7.499631 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641534 11.139098 5.197337 6.619287 25 C 7.073820 5.392251 6.615662 4.016513 2.090195 26 C 4.702538 8.726209 12.441096 6.559900 7.734986 27 C 4.976473 8.076615 11.085716 4.927050 6.716196 28 C 6.077493 10.003444 13.546880 7.484971 8.757194 29 C 6.293999 9.440125 12.307832 6.097666 7.868102 30 C 6.766618 10.329663 13.491597 7.290764 8.821325 31 C 8.191202 11.720461 14.751661 8.516547 10.059378 32 H 2.768308 2.329923 6.077218 3.305787 4.106431 33 H 3.272561 3.896494 7.442484 2.595915 2.072904 34 H 3.416609 2.314490 6.347778 3.355846 2.059477 35 H 4.387104 4.941331 6.929477 2.535731 5.195845 36 H 4.784281 3.885968 5.443343 3.114813 5.176261 37 H 3.821648 4.587196 7.067396 3.851739 5.940212 38 H 5.206644 4.606652 6.390866 0.977350 2.436210 39 H 6.469807 4.494366 4.497762 2.325276 3.850435 40 H 6.940891 2.570399 2.609880 5.841366 5.225284 41 H 8.361935 5.195118 2.599135 4.755788 5.451325 42 H 5.869997 3.462480 6.119768 4.877826 2.131624 43 H 2.446471 6.821241 11.114607 6.183110 6.698343 44 H 8.006804 6.393885 7.112860 4.610724 3.131517 45 H 4.433281 8.694711 12.675493 7.051021 7.968235 46 H 4.908832 7.464001 10.167066 4.009215 6.076225 47 H 6.775795 10.857095 14.537812 8.520398 9.655086 48 H 7.117698 9.921636 12.430350 6.258101 8.184004 6 7 8 9 10 6 N 0.000000 7 N 5.090226 0.000000 8 N 6.964226 2.254399 0.000000 9 N 7.613547 10.703618 12.696933 0.000000 10 C 3.234833 2.975871 4.497713 10.392807 0.000000 11 C 2.496691 4.453587 5.941467 10.053296 1.562212 12 C 3.588736 2.428883 3.608840 10.445495 1.547209 13 C 4.674938 3.425756 4.407558 11.835110 1.535057 14 C 3.025090 5.385344 7.024929 10.102408 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524584 4.317599 4.691576 12.934754 2.577535 17 C 5.502847 3.704998 4.720976 12.228991 2.548756 18 C 1.377523 5.990193 7.759632 6.865595 4.443917 19 C 6.854944 5.239810 5.241082 14.231325 3.867771 20 C 6.838025 4.733851 5.264700 13.582217 3.844791 21 C 6.060428 2.199029 1.324461 12.290260 3.602468 22 C 2.315154 6.471049 7.945858 7.773982 4.816206 23 C 7.398526 5.388169 5.486578 14.502759 4.332896 24 C 2.454675 6.708612 8.609465 5.395591 5.555432 25 C 6.400038 1.323738 1.353564 11.740697 4.126174 26 C 3.744735 7.874835 9.663843 4.833288 6.839289 27 C 2.832085 6.533972 8.614484 4.833662 5.624611 28 C 4.879700 8.737877 10.593569 3.511325 7.940693 29 C 4.217400 7.546248 9.641835 3.511309 6.917339 30 C 5.073885 8.595358 10.588068 2.592014 7.979784 31 C 6.468531 9.728590 11.726569 1.163399 9.297894 32 H 3.329167 4.967446 6.097715 10.940798 2.143590 33 H 2.971088 2.732557 4.162031 9.472616 2.161034 34 H 4.073251 3.303456 3.919513 11.130260 2.194551 35 H 2.800214 5.292551 7.171688 9.324211 2.831203 36 H 4.064204 5.514767 6.981142 11.070528 2.769908 37 H 3.253514 6.388646 7.984477 10.137281 3.502508 38 H 3.791044 1.918970 4.050317 9.732379 1.934193 39 H 5.277271 3.548289 4.951694 11.529040 2.710643 40 H 7.586063 6.077393 5.799653 15.069926 4.730404 41 H 7.579705 5.307385 5.847975 13.991607 4.714263 42 H 6.414320 3.228223 2.153102 12.899531 4.011328 43 H 3.359212 7.329328 8.687068 7.745219 5.835017 44 H 7.101374 2.103291 2.150387 11.898607 4.960479 45 H 4.108444 8.273277 9.903829 5.634089 7.126647 46 H 2.452417 5.808074 7.969594 5.652281 4.850114 47 H 5.845860 9.678922 11.457237 3.494545 8.916817 48 H 4.846293 7.696502 9.852517 3.494774 7.247758 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814344 4.491182 17 C 3.574644 3.638083 1.397080 3.633984 4.922276 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406866 2.451882 4.834033 5.829748 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624959 6.123701 5.439587 22 C 3.914446 4.587009 6.197632 4.757829 2.438891 23 C 5.074064 5.088470 2.797945 5.177825 6.532326 24 C 4.942240 5.582790 7.052455 5.333107 3.584987 25 C 5.643745 3.478775 4.235296 6.573621 6.148192 26 C 6.172392 6.711961 8.344806 6.612001 4.731267 27 C 5.224579 5.847205 7.072568 5.375677 4.124306 28 C 7.364726 7.843511 9.450383 7.687257 5.979219 29 C 6.587304 7.114757 8.343134 6.648668 5.509908 30 C 7.548364 8.024812 9.455166 7.708301 6.310055 31 C 8.922859 9.347706 10.754836 9.014323 7.720507 32 H 1.094245 2.814697 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466707 4.151375 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788215 3.750410 39 H 3.766740 3.870756 2.131121 3.653090 4.950883 40 H 5.147800 5.092095 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873368 3.931633 6.400638 5.626444 43 H 4.948404 5.464104 7.199071 5.798115 3.498729 44 H 6.490804 4.461888 5.034051 7.289017 6.983628 45 H 6.359031 6.879099 8.609561 6.921999 4.861907 46 H 4.573185 5.258269 6.231629 4.612159 3.718028 47 H 8.303656 8.740498 10.432165 8.663668 6.875380 48 H 7.050531 7.552767 8.594976 6.975302 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299010 6.832944 4.530032 4.985244 22 C 6.664061 7.300778 1.373746 8.017094 8.567290 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924212 7.806559 1.470228 9.274904 9.174914 25 C 4.906911 4.337299 7.253847 5.578291 5.069976 26 C 9.134343 9.162823 2.510949 10.499935 10.528430 27 C 8.129773 7.592925 2.482733 9.429852 8.963017 28 C 10.331751 10.158941 3.780362 11.689537 11.537151 29 C 9.451416 8.762180 3.762700 10.734362 10.121735 30 C 10.479803 9.985237 4.273612 11.801957 11.358465 31 C 11.825691 11.203397 5.702207 13.133289 12.566735 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634726 5.471533 5.748346 34 H 2.893780 4.122798 4.799493 4.169901 5.117261 35 H 4.547221 3.840706 4.099331 5.565015 4.988872 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530115 4.637499 4.293212 5.492592 5.581312 38 H 4.023046 2.901098 4.936317 5.078000 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699273 4.790494 7.109230 4.386666 5.355539 43 H 7.582531 8.339971 2.220425 8.924876 9.593254 44 H 5.794325 4.888791 7.956043 6.362385 5.528005 45 H 9.254842 9.552137 2.745106 10.623701 10.892637 46 H 7.371361 6.637284 2.671093 8.625673 7.994819 47 H 11.260852 11.187184 4.655543 12.627798 12.564475 48 H 9.793117 8.846759 4.630079 11.020838 10.172416 21 22 23 24 25 21 C 0.000000 22 C 6.881914 0.000000 23 C 5.063878 8.855662 0.000000 24 C 7.827614 2.538461 9.809946 0.000000 25 C 2.090980 7.665368 5.625303 7.948185 0.000000 26 C 8.869159 3.026384 11.110377 1.403718 9.062894 27 C 7.996297 3.776907 9.773098 1.403218 7.763299 28 C 9.908429 4.409872 12.216133 2.425840 9.888841 29 C 9.132378 4.958866 11.008125 2.426748 8.707848 30 C 10.032653 5.218557 12.175430 2.803577 9.731554 31 C 11.259247 6.623473 13.446250 4.232192 10.808386 32 H 4.945083 4.212170 4.845077 5.688502 6.036412 33 H 3.200940 3.826943 6.131360 4.664268 3.871315 34 H 2.646438 4.615841 5.108658 6.064871 4.137499 35 H 6.403968 4.873246 5.722726 4.902778 6.523929 36 H 6.147265 5.781238 4.315747 6.398497 6.582059 37 H 7.005553 4.632295 5.935099 5.352405 7.591964 38 H 3.674877 5.668584 5.125128 5.630424 3.138569 39 H 4.680237 7.284718 3.372950 7.430685 4.273570 40 H 5.044404 8.517361 2.162736 9.989481 6.329245 41 H 5.767353 9.439581 2.145524 9.847000 5.532922 42 H 1.081130 6.952311 5.157137 8.219127 3.150568 43 H 7.618059 1.080610 9.826928 2.948439 8.470740 44 H 3.136696 8.482506 6.216935 8.509203 1.081487 45 H 9.018313 2.729624 11.352689 2.165551 9.438769 46 H 7.395751 4.042900 8.870579 2.147512 7.057074 47 H 10.758863 5.069039 13.205107 3.408739 10.799496 48 H 9.461134 5.900688 11.162473 3.409931 8.811331 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143537 8.076898 7.522893 8.394714 33 H 5.737299 4.985670 6.842659 6.223782 7.057520 34 H 7.087456 6.531956 8.309364 7.839561 8.647158 35 H 6.243194 4.689280 7.183874 5.876920 7.031764 36 H 7.694160 6.366684 8.754318 7.608203 8.721879 37 H 6.515619 5.540890 7.612549 6.793055 7.738464 38 H 6.950323 5.295591 7.808299 6.372777 7.561269 39 H 8.816595 7.037906 9.704907 8.114775 9.397445 40 H 11.155680 10.252737 12.394146 11.584667 12.596347 41 H 11.226108 9.504223 12.161908 10.585108 11.875157 42 H 9.192587 8.547940 10.312016 9.739860 10.566374 43 H 2.918972 4.322933 4.254899 5.323123 5.299479 44 H 9.622573 8.174494 10.336529 8.997556 10.053714 45 H 1.084893 3.405040 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375621 3.252961 0.000000 34 H 10.008971 2.605516 1.778923 0.000000 35 H 8.273448 3.059628 4.266717 4.747886 0.000000 36 H 10.001524 2.495851 4.718873 4.526875 1.776026 37 H 9.047417 2.476031 4.855839 4.878032 1.774296 38 H 8.729631 4.034592 2.598107 3.460081 3.490685 39 H 10.546899 4.319926 4.529530 4.581902 3.540351 40 H 13.954413 4.494531 6.149403 4.651211 6.434442 41 H 13.020483 5.807069 6.601174 6.116757 5.550740 42 H 11.839086 4.907537 3.584447 2.546367 6.838149 43 H 6.633715 5.144526 4.666054 5.396520 5.930006 44 H 11.033580 6.968099 4.765887 5.189772 7.119253 45 H 4.581221 6.840284 5.920948 7.093403 6.713294 46 H 4.596591 5.578249 4.518420 6.038711 3.823347 47 H 2.676191 8.953779 7.720558 9.141090 8.206110 48 H 2.676153 8.052317 6.726607 8.371760 6.088308 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822066 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929040 6.135530 6.056555 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410175 7.181036 4.505610 5.348145 4.682225 43 H 6.816208 5.593050 6.662766 8.345203 9.357190 44 H 7.267650 8.338407 3.663386 4.659118 7.148420 45 H 8.007962 6.736544 7.464794 9.317942 11.190513 46 H 5.532280 4.920619 4.403321 6.025967 9.500962 47 H 9.741778 8.530457 8.831884 10.759927 13.294370 48 H 7.851348 7.200002 6.471305 8.093515 11.928966 41 42 43 44 45 41 H 0.000000 42 H 6.227497 0.000000 43 H 10.484703 7.616184 0.000000 44 H 5.801618 4.167719 9.289883 0.000000 45 H 11.662318 9.219427 2.255160 10.080953 0.000000 46 H 8.488817 8.010573 4.795825 7.443545 4.298394 47 H 13.211277 11.115159 4.702440 11.253983 2.452106 48 H 10.531202 10.157129 6.345175 8.983134 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710687135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3405 1520. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3367 448. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000054 -0.000001625 -0.000001114 2 9 0.000000014 -0.000000373 -0.000000427 3 9 -0.000000428 0.000001970 -0.000000075 4 8 -0.000000100 0.000000935 0.000000342 5 7 0.000000141 -0.000000054 0.000001409 6 7 -0.000000141 -0.000000472 -0.000000708 7 7 0.000000676 0.000000552 0.000001760 8 7 0.000000832 -0.000000002 0.000002774 9 7 0.000000059 -0.000000584 0.000000080 10 6 -0.000000150 0.000000341 0.000000020 11 6 -0.000000235 0.000000033 -0.000000765 12 6 0.000000240 -0.000000498 0.000000516 13 6 -0.000000211 0.000000755 0.000000030 14 6 -0.000000466 0.000000664 -0.000001321 15 6 -0.000000043 -0.000000553 -0.000000766 16 6 -0.000000068 0.000000433 -0.000000294 17 6 -0.000000176 0.000001566 0.000000315 18 6 -0.000000106 -0.000001096 -0.000000761 19 6 -0.000000180 0.000000782 -0.000000227 20 6 -0.000000297 0.000001998 0.000000147 21 6 0.000000426 -0.000000376 0.000001763 22 6 0.000000053 -0.000001710 -0.000000805 23 6 -0.000000328 0.000001562 -0.000000012 24 6 0.000000067 -0.000000940 -0.000000534 25 6 0.000000387 0.000000356 0.000002132 26 6 0.000000175 -0.000001574 -0.000000643 27 6 -0.000000051 -0.000000205 -0.000000358 28 6 0.000000123 -0.000001457 -0.000000530 29 6 0.000000028 -0.000000122 -0.000000126 30 6 0.000000064 -0.000000762 -0.000000210 31 6 0.000000170 -0.000000586 -0.000000101 32 1 -0.000000206 -0.000000330 -0.000001016 33 1 0.000000310 -0.000000648 0.000000629 34 1 0.000000242 -0.000000837 0.000000351 35 1 -0.000000512 0.000000991 -0.000001060 36 1 -0.000000551 0.000001084 -0.000001337 37 1 -0.000000611 0.000000445 -0.000001910 38 1 0.000000108 0.000000871 0.000000867 39 1 -0.000000263 0.000001866 0.000000373 40 1 -0.000000200 0.000000464 -0.000000413 41 1 -0.000000407 0.000002617 0.000000309 42 1 0.000000611 -0.000000734 0.000001439 43 1 0.000000167 -0.000002330 -0.000001009 44 1 0.000000614 0.000000978 0.000002859 45 1 0.000000152 -0.000002140 -0.000000869 46 1 -0.000000115 0.000000253 -0.000000203 47 1 0.000000198 -0.000001962 -0.000000601 48 1 -0.000000069 0.000000453 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002859 RMS 0.000000897 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 0.000000049 Search for a local minimum. Step number 120 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= 5.00D-12 DEPred=-1.85D-11 R=-2.70D-01 Trust test=-2.70D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.81485353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 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0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.707549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595294 2.560095 2 9 0 -3.572667 -1.272267 1.666707 3 9 0 -6.950203 -1.307319 -1.571082 4 8 0 -0.926175 0.488302 -1.189485 5 7 0 -2.337252 2.045228 0.855979 6 7 0 1.552300 -0.731094 0.280551 7 7 0 -2.056196 2.825219 -0.211329 8 7 0 -3.813798 3.660731 0.926682 9 7 0 8.536346 1.812185 -1.368968 10 6 0 -1.598769 -0.113585 -0.111399 11 6 0 -0.842048 -1.436828 0.230526 12 6 0 -1.565816 0.843139 1.104103 13 6 0 -3.049142 -0.441380 -0.492669 14 6 0 -0.675949 -2.318586 -1.010152 15 6 0 0.497083 -1.198518 0.876663 16 6 0 -3.964458 -0.998949 0.401755 17 6 0 -3.519975 -0.193038 -1.784363 18 6 0 2.634598 -0.650791 1.128933 19 6 0 -5.275866 -1.299035 0.071115 20 6 0 -4.827796 -0.476981 -2.166575 21 6 0 -3.386783 2.555501 1.518561 22 6 0 2.388947 -1.078340 2.411133 23 6 0 -5.685238 -1.026158 -1.225833 24 6 0 3.909278 -0.131163 0.612457 25 6 0 -2.971915 3.777369 -0.126772 26 6 0 5.071598 -0.109638 1.399206 27 6 0 3.974889 0.359373 -0.700589 28 6 0 6.261741 0.388752 0.895852 29 6 0 5.160129 0.859831 -1.215769 30 6 0 6.313205 0.878162 -0.418294 31 6 0 7.538603 1.392796 -0.942215 32 1 0 -1.464038 -1.965965 0.958890 33 1 0 -0.528809 1.131598 1.293866 34 1 0 -1.974408 0.369027 1.996215 35 1 0 -0.042104 -1.822149 -1.746427 36 1 0 -1.646864 -2.529382 -1.465653 37 1 0 -0.212383 -3.269209 -0.733930 38 1 0 -1.187110 1.430097 -1.201667 39 1 0 -2.826933 0.228626 -2.503488 40 1 0 -5.949623 -1.729877 0.802050 41 1 0 -5.179902 -0.279682 -3.172800 42 1 0 -3.793326 2.101896 2.411762 43 1 0 3.058307 -1.114275 3.258708 44 1 0 -3.024288 4.579918 -0.849813 45 1 0 5.054313 -0.489580 2.415246 46 1 0 3.078636 0.343093 -1.310280 47 1 0 7.153816 0.399602 1.512883 48 1 0 5.198837 1.237882 -2.231903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439091 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610422 4.273330 6.297522 0.000000 5 N 5.076669 3.631707 6.197541 2.932419 0.000000 6 N 2.562273 5.336627 8.720845 3.129021 4.813283 7 N 5.930671 4.755638 6.548138 2.773971 1.351491 8 N 7.158647 4.994021 6.384151 4.783391 2.189757 9 N 9.352238 12.859136 15.798904 9.556369 11.101344 10 C 3.861739 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673140 2.969667 6.385352 2.407404 1.449722 13 C 5.018738 2.372205 4.138974 2.420093 2.916994 14 C 3.916894 4.080604 6.379935 2.823720 5.028444 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231482 1.352149 3.591915 3.738331 3.481541 17 C 6.260150 3.616268 3.612973 2.746981 3.657879 18 C 2.537916 6.261435 9.979455 4.399056 5.662359 19 C 6.538937 2.333992 2.345268 4.868624 4.520571 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961493 3.835141 6.096330 4.202549 1.341979 22 C 1.712089 6.011042 10.155304 5.138954 5.874703 23 C 7.499628 3.590308 1.341039 4.994356 4.997636 24 C 3.978994 7.641536 11.139099 5.197340 6.619299 25 C 7.073803 5.392244 6.615653 4.016513 2.090194 26 C 4.702538 8.726201 12.441092 6.559888 7.734960 27 C 4.976474 8.076630 11.085724 4.927076 6.716259 28 C 6.077493 10.003439 13.546877 7.484963 8.757179 29 C 6.294000 9.440140 12.307840 6.097690 7.868166 30 C 6.766619 10.329668 13.491599 7.290772 8.821351 31 C 8.191203 11.720468 14.751664 8.516556 10.059408 32 H 2.768309 2.329922 6.077219 3.305788 4.106429 33 H 3.272544 3.896492 7.442483 2.595913 2.072904 34 H 3.416591 2.314488 6.347778 3.355846 2.059476 35 H 4.387109 4.941329 6.929476 2.535735 5.195847 36 H 4.784288 3.885967 5.443341 3.114816 5.176260 37 H 3.821661 4.587193 7.067394 3.851742 5.940212 38 H 5.206634 4.606650 6.390865 0.977350 2.436211 39 H 6.469802 4.494366 4.497763 2.325278 3.850435 40 H 6.940888 2.570400 2.609880 5.841366 5.225279 41 H 8.361931 5.195118 2.599135 4.755789 5.451323 42 H 5.869975 3.462481 6.119777 4.877829 2.131624 43 H 2.446470 6.821236 11.114604 6.183104 6.698330 44 H 8.006788 6.393876 7.112847 4.610724 3.131517 45 H 4.433281 8.694694 12.675485 7.050998 7.968174 46 H 4.908833 7.464026 10.167079 4.009263 6.076330 47 H 6.775795 10.857084 14.537806 8.520383 9.655050 48 H 7.117699 9.921658 12.430363 6.258137 8.184099 6 7 8 9 10 6 N 0.000000 7 N 5.090240 0.000000 8 N 6.964238 2.254399 0.000000 9 N 7.613546 10.703659 12.696976 0.000000 10 C 3.234838 2.975869 4.497714 10.392817 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588746 2.428883 3.608839 10.445517 1.547208 13 C 4.674941 3.425750 4.407558 11.835117 1.535057 14 C 3.025085 5.385344 7.024931 10.102396 2.553700 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524586 4.317591 4.691574 12.934761 2.577534 17 C 5.502849 3.704992 4.720979 12.228997 2.548756 18 C 1.377523 5.990199 7.759635 6.865596 4.443918 19 C 6.854945 5.239802 5.241080 14.231330 3.867770 20 C 6.838027 4.733843 5.264702 13.582222 3.844791 21 C 6.060439 2.199030 1.324460 12.290295 3.602470 22 C 2.315154 6.471041 7.945844 7.773984 4.816201 23 C 7.398527 5.388160 5.486578 14.502763 4.332895 24 C 2.454675 6.708629 8.609477 5.395591 5.555435 25 C 6.400053 1.323738 1.353564 11.740745 4.126172 26 C 3.744737 7.874811 9.663810 4.833288 6.839279 27 C 2.832083 6.534046 8.614559 4.833662 5.624633 28 C 4.879701 8.737865 10.593549 3.511325 7.940687 29 C 4.217398 7.546323 9.641914 3.511309 6.917360 30 C 5.073885 8.595390 10.588099 2.592014 7.979792 31 C 6.468531 9.728627 11.726607 1.163399 9.297903 32 H 3.329166 4.967444 6.097713 10.940797 2.143590 33 H 2.971101 2.732558 4.162030 9.472641 2.161034 34 H 4.073259 3.303456 3.919512 11.130279 2.194551 35 H 2.800208 5.292553 7.171692 9.324198 2.831204 36 H 4.064200 5.514765 6.981144 11.070516 2.769908 37 H 3.253506 6.388646 7.984478 10.137263 3.502509 38 H 3.791053 1.918969 4.050319 9.732399 1.934193 39 H 5.277273 3.548284 4.951698 11.529046 2.710643 40 H 7.586064 6.077385 5.799649 15.069931 4.730403 41 H 7.579706 5.307378 5.847978 13.991611 4.714263 42 H 6.414328 3.228223 2.153102 12.899561 4.011331 43 H 3.359212 7.329319 8.687051 7.745222 5.835012 44 H 7.101389 2.103291 2.150387 11.898661 4.960477 45 H 4.108448 8.273217 9.903751 5.634089 7.126626 46 H 2.452412 5.808196 7.969716 5.652281 4.850154 47 H 5.845862 9.678887 11.457188 3.494545 8.916804 48 H 4.846290 7.696613 9.852637 3.494774 7.247789 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395951 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834031 5.829747 20 C 4.749061 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439587 22 C 3.914446 4.586999 6.197628 4.757834 2.438891 23 C 5.074063 5.088469 2.797945 5.177824 6.532326 24 C 4.942240 5.582799 7.052458 5.333104 3.584987 25 C 5.643744 3.478775 4.235291 6.573621 6.148193 26 C 6.172395 6.711940 8.344799 6.612016 4.731269 27 C 5.224576 5.847252 7.072585 5.375648 4.124304 28 C 7.364727 7.843499 9.450378 7.687267 5.979220 29 C 6.587301 7.114803 8.343150 6.648641 5.509907 30 C 7.548363 8.024830 9.455172 7.708293 6.310055 31 C 8.922858 9.347726 10.754843 9.014313 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829551 4.236449 3.133505 35 H 2.167193 4.189390 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788217 3.750411 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147799 5.092093 3.427727 5.607342 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931638 6.400640 5.626443 43 H 4.948404 5.464093 7.199067 5.798120 3.498729 44 H 6.490804 4.461888 5.034044 7.289017 6.983630 45 H 6.359037 6.879051 8.609546 6.922031 4.861911 46 H 4.573179 5.258349 6.231657 4.612106 3.718024 47 H 8.303659 8.740470 10.432155 8.663687 6.875381 48 H 7.050526 7.552833 8.595000 6.975260 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299014 6.832945 4.530032 4.985248 22 C 6.664057 7.300774 1.373746 8.017092 8.567287 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924215 7.806561 1.470228 9.274905 9.174915 25 C 4.906903 4.337294 7.253853 5.578282 5.069969 26 C 9.134336 9.162816 2.510949 10.499929 10.528425 27 C 8.129787 7.592939 2.482733 9.429863 8.963027 28 C 10.331747 10.158937 3.780363 11.689534 11.537147 29 C 9.451430 8.762194 3.762700 10.734373 10.121746 30 C 10.479809 9.985242 4.273612 11.801961 11.358468 31 C 11.825697 11.203403 5.702208 13.133294 12.566739 32 H 2.738178 3.859480 4.307831 3.970261 4.827056 33 H 4.139901 4.491908 3.634729 5.471532 5.748345 34 H 2.893780 4.122799 4.799494 4.169900 5.117262 35 H 4.547219 3.840707 4.099330 5.565013 4.988872 36 H 3.346742 3.011415 5.347139 4.128567 3.849931 37 H 4.530113 4.637499 4.293212 5.492590 5.581312 38 H 4.023045 2.901097 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699278 4.790502 7.109229 4.386672 5.355549 43 H 7.582527 8.339967 2.220426 8.924872 9.593251 44 H 5.794316 4.888783 7.956051 6.362374 5.527995 45 H 9.254827 9.552124 2.745107 10.623689 10.892626 46 H 7.371385 6.637308 2.671093 8.625691 7.994837 47 H 11.260843 11.187175 4.655543 12.627790 12.564467 48 H 9.793138 8.846780 4.630079 11.020855 10.172433 21 22 23 24 25 21 C 0.000000 22 C 6.881900 0.000000 23 C 5.063880 8.855659 0.000000 24 C 7.827624 2.538461 9.809948 0.000000 25 C 2.090980 7.665359 5.625294 7.948202 0.000000 26 C 8.869127 3.026384 11.110372 1.403718 9.062866 27 C 7.996363 3.776909 9.773108 1.403218 7.763379 28 C 9.908409 4.409871 12.216129 2.425840 9.888827 29 C 9.132445 4.958868 11.008135 2.426748 8.707932 30 C 10.032678 5.218559 12.175434 2.803578 9.731590 31 C 11.259279 6.623474 13.446254 4.232193 10.808429 32 H 4.945082 4.212170 4.845078 5.688501 6.036410 33 H 3.200938 3.826932 6.131359 4.664279 3.871316 34 H 2.646437 4.615831 5.108659 6.064878 4.137499 35 H 6.403971 4.873250 5.722725 4.902774 6.523932 36 H 6.147267 5.781242 4.315746 6.398493 6.582057 37 H 7.005553 4.632304 5.935098 5.352400 7.591964 38 H 3.674879 5.668577 5.125127 5.630432 3.138569 39 H 4.680242 7.284714 3.372950 7.430687 4.273567 40 H 5.044403 8.517358 2.162736 9.989483 6.329235 41 H 5.767358 9.439578 2.145524 9.847001 5.532916 42 H 1.081130 6.952295 5.157146 8.219134 3.150568 43 H 7.618041 1.080610 9.826925 2.948441 8.470729 44 H 3.136696 8.482498 6.216923 8.509222 1.081487 45 H 9.018240 2.729621 11.352679 2.165551 9.438699 46 H 7.395859 4.042902 8.870596 2.147512 7.057203 47 H 10.758818 5.069038 13.205100 3.408739 10.799455 48 H 9.461235 5.900691 11.162488 3.409931 8.811457 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522888 8.394713 33 H 5.737275 4.985727 6.842645 6.223836 7.057540 34 H 7.087435 6.531997 8.309352 7.839601 8.647173 35 H 6.243209 4.689248 7.183883 5.876891 7.031755 36 H 7.694174 6.366658 8.754327 7.608177 8.721870 37 H 6.515644 5.540845 7.612565 6.793013 7.738450 38 H 6.950306 5.295637 7.808288 6.372821 7.561285 39 H 8.816588 7.037920 9.704903 8.114789 9.397449 40 H 11.155675 10.252747 12.394143 11.584678 12.596351 41 H 11.226104 9.504231 12.161904 10.585117 11.875160 42 H 9.192553 8.547998 10.311993 9.739920 10.566395 43 H 2.918970 4.322938 4.254899 5.323128 5.299482 44 H 9.622546 8.174580 10.336515 8.997647 10.053755 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375644 3.252961 0.000000 34 H 10.008988 2.605514 1.778923 0.000000 35 H 8.273436 3.059628 4.266719 4.747886 0.000000 36 H 10.001513 2.495852 4.718874 4.526874 1.776025 37 H 9.047400 2.476030 4.855840 4.878030 1.774296 38 H 8.729649 4.034592 2.598105 3.460081 3.490689 39 H 10.546904 4.319928 4.529529 4.581903 3.540352 40 H 13.954418 4.494531 6.149402 4.651210 6.434441 41 H 13.020486 5.807070 6.601173 6.116758 5.550739 42 H 11.839113 4.907536 3.584444 2.546365 6.838153 43 H 6.633718 5.144526 4.666042 5.396508 5.930010 44 H 11.033628 6.968096 4.765888 5.189771 7.119256 45 H 4.581221 6.840291 5.920891 7.093356 6.713325 46 H 4.596591 5.578241 4.518515 6.038778 3.823286 47 H 2.676191 8.953783 7.720526 9.141063 8.206129 48 H 2.676153 8.052310 6.726684 8.371818 6.088263 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994814 4.822069 0.000000 39 H 3.174315 4.711906 2.413977 0.000000 40 H 4.929039 6.135527 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769810 2.498563 4.300578 42 H 6.410178 7.181037 4.505613 5.348153 4.682229 43 H 6.816213 5.593059 6.662758 8.345199 9.357187 44 H 7.267648 8.338407 3.663386 4.659113 7.148408 45 H 8.007992 6.736596 7.464756 9.317929 11.190502 46 H 5.532233 4.920540 4.403404 6.025993 9.500979 47 H 9.741796 8.530488 8.831861 10.759917 13.294363 48 H 7.851308 7.199937 6.471372 8.093537 11.928982 41 42 43 44 45 41 H 0.000000 42 H 6.227507 0.000000 43 H 10.484700 7.616164 0.000000 44 H 5.801607 4.167719 9.289873 0.000000 45 H 11.662309 9.219353 2.255152 10.080883 0.000000 46 H 8.488832 8.010671 4.795831 7.443682 4.298394 47 H 13.211270 11.115112 4.702438 11.253941 2.452105 48 H 10.531216 10.157221 6.345181 8.983272 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743430 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709510396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 350 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 350 253. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 -0.000001537 -0.000001005 2 9 -0.000000080 -0.000000415 -0.000000400 3 9 -0.000000354 0.000001980 -0.000000058 4 8 -0.000000028 0.000000718 0.000000283 5 7 0.000000708 -0.000000234 0.000001269 6 7 -0.000000068 -0.000000336 -0.000000594 7 7 0.000000083 0.000000314 0.000001849 8 7 0.000000485 0.000000176 0.000002054 9 7 0.000000175 -0.000000502 0.000000035 10 6 0.000000069 0.000000270 0.000000057 11 6 -0.000000210 -0.000000015 -0.000000805 12 6 0.000000193 -0.000000253 0.000000656 13 6 -0.000000092 0.000000741 0.000000001 14 6 -0.000000505 0.000000694 -0.000001311 15 6 -0.000000181 -0.000000593 -0.000000837 16 6 -0.000000183 0.000000347 -0.000000134 17 6 -0.000000304 0.000001560 0.000000094 18 6 0.000000116 -0.000001013 -0.000000651 19 6 -0.000000232 0.000000778 -0.000000250 20 6 -0.000000341 0.000001976 0.000000213 21 6 0.000000667 -0.000000326 0.000001736 22 6 0.000000093 -0.000001772 -0.000001066 23 6 -0.000000298 0.000001598 -0.000000073 24 6 -0.000000031 -0.000000973 -0.000000588 25 6 0.000000691 0.000000729 0.000002666 26 6 0.000000072 -0.000001596 -0.000000695 27 6 -0.000000020 -0.000000224 -0.000000215 28 6 0.000000159 -0.000001508 -0.000000508 29 6 -0.000000058 -0.000000093 -0.000000114 30 6 0.000000091 -0.000000722 -0.000000258 31 6 0.000000021 -0.000000683 -0.000000049 32 1 -0.000000233 -0.000000312 -0.000001042 33 1 0.000000287 -0.000000668 0.000000646 34 1 0.000000262 -0.000000829 0.000000362 35 1 -0.000000461 0.000001015 -0.000001138 36 1 -0.000000582 0.000001101 -0.000001326 37 1 -0.000000598 0.000000458 -0.000001902 38 1 0.000000050 0.000000868 0.000000885 39 1 -0.000000236 0.000001866 0.000000371 40 1 -0.000000201 0.000000468 -0.000000413 41 1 -0.000000393 0.000002610 0.000000349 42 1 0.000000522 -0.000000840 0.000001653 43 1 0.000000151 -0.000002340 -0.000001046 44 1 0.000000590 0.000000922 0.000002897 45 1 0.000000181 -0.000002189 -0.000000893 46 1 -0.000000092 0.000000288 -0.000000193 47 1 0.000000210 -0.000001987 -0.000000604 48 1 -0.000000062 0.000000482 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002897 RMS 0.000000899 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 0.000000053 Search for a local minimum. Step number 121 out of a maximum of 288 All quantities 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= -1.86D-11 DEPred=-1.71D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.60790909D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 -0.00000 0.00000 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-0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000330 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.326641D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763584 -1.595310 2.560101 2 9 0 -3.572669 -1.272250 1.666720 3 9 0 -6.950208 -1.307323 -1.571066 4 8 0 -0.926173 0.488279 -1.189495 5 7 0 -2.337238 2.045235 0.855954 6 7 0 1.552295 -0.731093 0.280559 7 7 0 -2.056174 2.825215 -0.211361 8 7 0 -3.813778 3.660746 0.926634 9 7 0 8.536327 1.812231 -1.368953 10 6 0 -1.598768 -0.113593 -0.111401 11 6 0 -0.842051 -1.436834 0.230537 12 6 0 -1.565809 0.843145 1.104091 13 6 0 -3.049143 -0.441387 -0.492665 14 6 0 -0.675955 -2.318605 -1.010132 15 6 0 0.497080 -1.198522 0.876672 16 6 0 -3.964460 -0.998944 0.401765 17 6 0 -3.519976 -0.193058 -1.784362 18 6 0 2.634596 -0.650798 1.128937 19 6 0 -5.275870 -1.299028 0.071130 20 6 0 -4.827798 -0.476999 -2.166569 21 6 0 -3.386770 2.555520 1.518526 22 6 0 2.388951 -1.078357 2.411135 23 6 0 -5.685241 -1.026164 -1.225820 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971888 3.777372 -0.126815 26 6 0 5.071616 -0.109720 1.399179 27 6 0 3.974859 0.359463 -0.700552 28 6 0 6.261755 0.388682 0.895828 29 6 0 5.160095 0.859934 -1.215729 30 6 0 6.313193 0.878185 -0.418284 31 6 0 7.538587 1.392831 -0.942203 32 1 0 -1.464043 -1.965962 0.958907 33 1 0 -0.528800 1.131600 1.293851 34 1 0 -1.974404 0.369044 1.996208 35 1 0 -0.042109 -1.822177 -1.746413 36 1 0 -1.646871 -2.529402 -1.465631 37 1 0 -0.212391 -3.269226 -0.733901 38 1 0 -1.187103 1.430075 -1.201687 39 1 0 -2.826933 0.228597 -2.503492 40 1 0 -5.949627 -1.729860 0.802070 41 1 0 -5.179905 -0.279710 -3.172796 42 1 0 -3.793319 2.101925 2.411729 43 1 0 3.058314 -1.114291 3.258708 44 1 0 -3.024254 4.579914 -0.849864 45 1 0 5.054352 -0.489740 2.415190 46 1 0 3.078589 0.343245 -1.310220 47 1 0 7.153849 0.399468 1.512834 48 1 0 5.198783 1.238056 -2.231837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439098 0.000000 3 F 8.755116 4.678916 0.000000 4 O 4.610432 4.273332 6.297522 0.000000 5 N 5.076690 3.631713 6.197545 2.932418 0.000000 6 N 2.562273 5.336624 8.720844 3.129014 4.813268 7 N 5.930689 4.755645 6.548148 2.773972 1.351490 8 N 7.158671 4.994027 6.384153 4.783389 2.189758 9 N 9.352237 12.859126 15.798900 9.556357 11.101303 10 C 3.861749 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369626 2.393664 3.840773 12 C 3.673159 2.969669 6.385353 2.407405 1.449722 13 C 5.018745 2.372205 4.138974 2.420093 2.916997 14 C 3.916885 4.080606 6.379937 2.823717 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307639 16 C 5.231487 1.352149 3.591915 3.738332 3.481546 17 C 6.260156 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261434 9.979455 4.399057 5.662354 19 C 6.538942 2.333991 2.345268 4.868624 4.520576 20 C 7.406455 4.111189 2.355565 4.136316 4.658347 21 C 5.961518 3.835146 6.096329 4.202547 1.341979 22 C 1.712090 6.011046 10.155306 5.138962 5.874715 23 C 7.499631 3.590307 1.341039 4.994355 4.997640 24 C 3.978994 7.641533 11.139098 5.197336 6.619283 25 C 7.073824 5.392253 6.615665 4.016513 2.090195 26 C 4.702538 8.726209 12.441096 6.559902 7.734989 27 C 4.976473 8.076611 11.085714 4.927045 6.716182 28 C 6.077493 10.003443 13.546881 7.484972 8.757194 29 C 6.293999 9.440121 12.307831 6.097661 7.868088 30 C 6.766618 10.329661 13.491596 7.290763 8.821318 31 C 8.191202 11.720459 14.751661 8.516545 10.059370 32 H 2.768307 2.329923 6.077218 3.305787 4.106431 33 H 3.272565 3.896494 7.442485 2.595915 2.072904 34 H 3.416612 2.314489 6.347777 3.355846 2.059477 35 H 4.387102 4.941331 6.929478 2.535731 5.195845 36 H 4.784280 3.885969 5.443343 3.114812 5.176261 37 H 3.821645 4.587196 7.067396 3.851739 5.940212 38 H 5.206647 4.606652 6.390867 0.977350 2.436210 39 H 6.469808 4.494366 4.497763 2.325276 3.850435 40 H 6.940891 2.570399 2.609880 5.841366 5.225285 41 H 8.361935 5.195118 2.599135 4.755788 5.451325 42 H 5.870001 3.462481 6.119769 4.877826 2.131624 43 H 2.446471 6.821240 11.114607 6.183112 6.698345 44 H 8.006807 6.393886 7.112863 4.610724 3.131518 45 H 4.433281 8.694713 12.675494 7.051025 7.968245 46 H 4.908832 7.463996 10.167064 4.009205 6.076205 47 H 6.775795 10.857095 14.537813 8.520400 9.655091 48 H 7.117698 9.921631 12.430349 6.258093 8.183985 6 7 8 9 10 6 N 0.000000 7 N 5.090222 0.000000 8 N 6.964223 2.254399 0.000000 9 N 7.613547 10.703609 12.696922 0.000000 10 C 3.234831 2.975871 4.497713 10.392804 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562212 12 C 3.588733 2.428883 3.608840 10.445489 1.547209 13 C 4.674937 3.425757 4.407559 11.835108 1.535057 14 C 3.025091 5.385344 7.024929 10.102411 2.553699 15 C 1.298968 4.888086 6.496036 8.873385 2.558503 16 C 5.524583 4.317600 4.691577 12.934753 2.577535 17 C 5.502846 3.704999 4.720977 12.228990 2.548756 18 C 1.377523 5.990192 7.759630 6.865595 4.443917 19 C 6.854943 5.239811 5.241084 14.231323 3.867771 20 C 6.838025 4.733852 5.264701 13.582217 3.844791 21 C 6.060425 2.199029 1.324461 12.290250 3.602468 22 C 2.315154 6.471051 7.945859 7.773982 4.816207 23 C 7.398526 5.388170 5.486580 14.502758 4.332896 24 C 2.454675 6.708609 8.609460 5.395591 5.555431 25 C 6.400035 1.323738 1.353564 11.740686 4.126174 26 C 3.744735 7.874838 9.663847 4.833288 6.839290 27 C 2.832086 6.533957 8.614468 4.833662 5.624606 28 C 4.879699 8.737878 10.593570 3.511325 7.940693 29 C 4.217400 7.546232 9.641818 3.511309 6.917334 30 C 5.073885 8.595351 10.588059 2.592014 7.979782 31 C 6.468531 9.728581 11.726558 1.163399 9.297892 32 H 3.329167 4.967447 6.097716 10.940799 2.143590 33 H 2.971085 2.732557 4.162031 9.472609 2.161034 34 H 4.073249 3.303456 3.919513 11.130254 2.194551 35 H 2.800215 5.292551 7.171688 9.324214 2.831203 36 H 4.064204 5.514767 6.981143 11.070530 2.769908 37 H 3.253516 6.388646 7.984477 10.137286 3.502508 38 H 3.791042 1.918970 4.050317 9.732374 1.934193 39 H 5.277270 3.548290 4.951694 11.529040 2.710643 40 H 7.586062 6.077395 5.799655 15.069924 4.730404 41 H 7.579705 5.307386 5.847976 13.991608 4.714263 42 H 6.414317 3.228223 2.153102 12.899521 4.011329 43 H 3.359212 7.329330 8.687070 7.745218 5.835018 44 H 7.101370 2.103291 2.150387 11.898595 4.960479 45 H 4.108443 8.273287 9.903841 5.634089 7.126651 46 H 2.452418 5.808051 7.969570 5.652281 4.850106 47 H 5.845860 9.678927 11.457242 3.494545 8.916819 48 H 4.846294 7.696480 9.852493 3.494774 7.247751 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406866 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439586 22 C 3.914446 4.587010 6.197633 4.757828 2.438891 23 C 5.074064 5.088470 2.797945 5.177825 6.532326 24 C 4.942240 5.582787 7.052454 5.333108 3.584987 25 C 5.643745 3.478775 4.235297 6.573621 6.148191 26 C 6.172392 6.711963 8.344807 6.611999 4.731267 27 C 5.224580 5.847195 7.072565 5.375682 4.124306 28 C 7.364725 7.843512 9.450383 7.687256 5.979219 29 C 6.587305 7.114747 8.343131 6.648673 5.509908 30 C 7.548364 8.024807 9.455165 7.708304 6.310055 31 C 8.922859 9.347700 10.754834 9.014326 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788214 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092095 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873368 3.931633 6.400638 5.626444 43 H 4.948404 5.464106 7.199071 5.798114 3.498729 44 H 6.490804 4.461888 5.034052 7.289017 6.983628 45 H 6.359030 6.879106 8.609564 6.921994 4.861907 46 H 4.573186 5.258254 6.231624 4.612169 3.718028 47 H 8.303656 8.740501 10.432167 8.663666 6.875379 48 H 7.050532 7.552753 8.594971 6.975310 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299011 6.832942 4.530033 4.985245 22 C 6.664061 7.300779 1.373746 8.017094 8.567291 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274903 9.174914 25 C 4.906912 4.337301 7.253845 5.578293 5.069978 26 C 9.134343 9.162824 2.510949 10.499935 10.528431 27 C 8.129770 7.592923 2.482733 9.429850 8.963016 28 C 10.331751 10.158942 3.780362 11.689537 11.537152 29 C 9.451413 8.762178 3.762700 10.734360 10.121734 30 C 10.479802 9.985237 4.273612 11.801956 11.358464 31 C 11.825689 11.203397 5.702207 13.133288 12.566735 32 H 2.738178 3.859478 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634724 5.471533 5.748346 34 H 2.893780 4.122798 4.799492 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565016 4.988873 36 H 3.346744 3.011415 5.347139 4.128570 3.849931 37 H 4.530115 4.637499 4.293212 5.492592 5.581312 38 H 4.023047 2.901098 4.936317 5.078000 4.221682 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699274 4.790495 7.109228 4.386667 5.355540 43 H 7.582531 8.339972 2.220425 8.924875 9.593255 44 H 5.794326 4.888793 7.956041 6.362387 5.528007 45 H 9.254844 9.552139 2.745106 10.623702 10.892639 46 H 7.371357 6.637281 2.671093 8.625669 7.994816 47 H 11.260853 11.187186 4.655543 12.627799 12.564476 48 H 9.793112 8.846756 4.630079 11.020835 10.172414 21 22 23 24 25 21 C 0.000000 22 C 6.881916 0.000000 23 C 5.063879 8.855662 0.000000 24 C 7.827609 2.538461 9.809946 0.000000 25 C 2.090980 7.665370 5.625305 7.948180 0.000000 26 C 8.869162 3.026385 11.110377 1.403718 9.062897 27 C 7.996283 3.776906 9.773096 1.403218 7.763283 28 C 9.908429 4.409872 12.216133 2.425840 9.888842 29 C 9.132363 4.958865 11.008124 2.426748 8.707831 30 C 10.032645 5.218557 12.175430 2.803577 9.731545 31 C 11.259238 6.623473 13.446249 4.232192 10.808375 32 H 4.945084 4.212170 4.845077 5.688502 6.036413 33 H 3.200940 3.826944 6.131360 4.664265 3.871316 34 H 2.646438 4.615843 5.108658 6.064868 4.137499 35 H 6.403968 4.873245 5.722727 4.902779 6.523929 36 H 6.147266 5.781237 4.315747 6.398498 6.582059 37 H 7.005553 4.632293 5.935099 5.352407 7.591964 38 H 3.674877 5.668586 5.125129 5.630422 3.138569 39 H 4.680237 7.284719 3.372950 7.430685 4.273571 40 H 5.044405 8.517360 2.162736 9.989480 6.329246 41 H 5.767353 9.439581 2.145524 9.847000 5.532924 42 H 1.081130 6.952313 5.157138 8.219123 3.150568 43 H 7.618061 1.080610 9.826928 2.948439 8.470743 44 H 3.136696 8.482508 6.216937 8.509198 1.081487 45 H 9.018323 2.729624 11.352690 2.165551 9.438780 46 H 7.395730 4.042899 8.870576 2.147512 7.057049 47 H 10.758867 5.069039 13.205109 3.408739 10.799502 48 H 9.461112 5.900687 11.162471 3.409931 8.811306 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522894 8.394714 33 H 5.737302 4.985658 6.842660 6.223771 7.057514 34 H 7.087458 6.531947 8.309365 7.839552 8.647153 35 H 6.243192 4.689287 7.183873 5.876927 7.031767 36 H 7.694158 6.366690 8.754317 7.608208 8.721881 37 H 6.515616 5.540899 7.612548 6.793065 7.738468 38 H 6.950326 5.295582 7.808300 6.372768 7.561266 39 H 8.816597 7.037904 9.704909 8.114773 9.397445 40 H 11.155680 10.252734 12.394146 11.584665 12.596345 41 H 11.226110 9.504222 12.161909 10.585107 11.875157 42 H 9.192590 8.547927 10.312016 9.739846 10.566366 43 H 2.918972 4.322933 4.254899 5.323122 5.299478 44 H 9.622577 8.174478 10.336529 8.997537 10.053705 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375614 3.252961 0.000000 34 H 10.008966 2.605517 1.778922 0.000000 35 H 8.273450 3.059628 4.266717 4.747886 0.000000 36 H 10.001526 2.495851 4.718873 4.526875 1.776026 37 H 9.047422 2.476030 4.855838 4.878032 1.774296 38 H 8.729626 4.034592 2.598107 3.460081 3.490685 39 H 10.546899 4.319926 4.529530 4.581902 3.540351 40 H 13.954412 4.494531 6.149403 4.651211 6.434443 41 H 13.020483 5.807068 6.601175 6.116757 5.550741 42 H 11.839078 4.907537 3.584447 2.546367 6.838150 43 H 6.633714 5.144525 4.666056 5.396521 5.930005 44 H 11.033569 6.968099 4.765887 5.189772 7.119253 45 H 4.581221 6.840283 5.920957 7.093410 6.713288 46 H 4.596591 5.578251 4.518401 6.038697 3.823359 47 H 2.676191 8.953779 7.720561 9.141093 8.206107 48 H 2.676153 8.052318 6.726591 8.371748 6.088318 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174313 4.711904 2.413978 0.000000 40 H 4.929041 6.135530 6.056556 4.951112 0.000000 41 H 4.523036 6.289802 4.769812 2.498563 4.300578 42 H 6.410176 7.181037 4.505610 5.348145 4.682226 43 H 6.816207 5.593048 6.662769 8.345204 9.357189 44 H 7.267650 8.338407 3.663386 4.659119 7.148422 45 H 8.007958 6.736535 7.464801 9.317945 11.190514 46 H 5.532289 4.920635 4.403306 6.025963 9.500959 47 H 9.741776 8.530453 8.831888 10.759929 13.294371 48 H 7.851356 7.200015 6.471292 8.093511 11.928963 41 42 43 44 45 41 H 0.000000 42 H 6.227497 0.000000 43 H 10.484704 7.616186 0.000000 44 H 5.801620 4.167719 9.289886 0.000000 45 H 11.662320 9.219437 2.255162 10.080965 0.000000 46 H 8.488815 8.010554 4.795824 7.443520 4.298394 47 H 13.211279 11.115163 4.702441 11.253988 2.452106 48 H 10.531200 10.157109 6.345174 8.983107 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711242654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1522. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1522. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 -0.000001625 -0.000001125 2 9 0.000000012 -0.000000372 -0.000000418 3 9 -0.000000411 0.000001974 -0.000000071 4 8 -0.000000126 0.000000941 0.000000349 5 7 0.000000050 0.000000029 0.000001388 6 7 -0.000000132 -0.000000470 -0.000000710 7 7 0.000000772 0.000000576 0.000001673 8 7 0.000000826 -0.000000061 0.000002879 9 7 0.000000060 -0.000000587 0.000000078 10 6 -0.000000160 0.000000366 0.000000024 11 6 -0.000000217 0.000000021 -0.000000773 12 6 0.000000264 -0.000000529 0.000000498 13 6 -0.000000175 0.000000778 0.000000029 14 6 -0.000000458 0.000000659 -0.000001321 15 6 -0.000000044 -0.000000572 -0.000000747 16 6 -0.000000085 0.000000418 -0.000000265 17 6 -0.000000184 0.000001573 0.000000295 18 6 -0.000000093 -0.000001096 -0.000000785 19 6 -0.000000194 0.000000782 -0.000000242 20 6 -0.000000310 0.000001992 0.000000148 21 6 0.000000374 -0.000000348 0.000001801 22 6 0.000000046 -0.000001708 -0.000000794 23 6 -0.000000324 0.000001564 -0.000000011 24 6 0.000000098 -0.000000935 -0.000000520 25 6 0.000000420 0.000000264 0.000002123 26 6 0.000000134 -0.000001580 -0.000000649 27 6 -0.000000055 -0.000000216 -0.000000339 28 6 0.000000110 -0.000001465 -0.000000497 29 6 0.000000017 -0.000000124 -0.000000146 30 6 0.000000063 -0.000000757 -0.000000228 31 6 0.000000186 -0.000000577 -0.000000105 32 1 -0.000000204 -0.000000329 -0.000001014 33 1 0.000000309 -0.000000643 0.000000627 34 1 0.000000239 -0.000000839 0.000000355 35 1 -0.000000517 0.000000990 -0.000001053 36 1 -0.000000551 0.000001081 -0.000001338 37 1 -0.000000613 0.000000446 -0.000001911 38 1 0.000000104 0.000000871 0.000000880 39 1 -0.000000259 0.000001871 0.000000365 40 1 -0.000000196 0.000000466 -0.000000416 41 1 -0.000000404 0.000002618 0.000000313 42 1 0.000000615 -0.000000726 0.000001421 43 1 0.000000166 -0.000002327 -0.000001009 44 1 0.000000616 0.000000994 0.000002840 45 1 0.000000151 -0.000002131 -0.000000877 46 1 -0.000000114 0.000000251 -0.000000205 47 1 0.000000209 -0.000001959 -0.000000596 48 1 -0.000000066 0.000000451 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002879 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000059 Search for a local minimum. Step number 122 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 1.32D-11 DEPred=-2.33D-11 R=-5.67D-01 Trust test=-5.67D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-5.49660889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49025 0.50975 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65701 0.00000 -0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 -0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 0.00000 -0.00000 2.89342 R20 2.84563 0.00000 -0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 -0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 -0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04304 -0.00000 -0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 -0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 -0.00000 0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 -0.00000 0.00000 -0.00000 2.64959 R50 2.05011 0.00000 -0.00000 0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 -0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 -0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 0.00000 1.95691 A7 1.79345 -0.00000 -0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 -0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 -0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 0.00000 1.93151 A12 1.91931 -0.00000 -0.00000 0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 -0.00000 0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 -0.00000 0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 -0.00000 0.00000 2.10868 A38 2.19254 0.00000 -0.00000 0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 -0.00000 0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 -0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 -0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09197 -0.00000 -0.00000 0.00000 -0.00000 2.09197 A45 2.00005 0.00000 -0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 -0.00000 0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 -0.00000 0.00000 2.20547 A48 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 -0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 -0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 -0.00000 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0.00000 0.00561 D25 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D26 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D27 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00822 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D29 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D30 -0.92512 -0.00000 -0.00000 0.00000 -0.00000 -0.92512 D31 1.24543 -0.00000 -0.00000 0.00000 -0.00000 1.24543 D32 -2.98993 -0.00000 -0.00000 0.00000 -0.00000 -2.98993 D33 -2.99522 -0.00000 -0.00000 0.00000 -0.00000 -2.99522 D34 -0.82468 0.00000 -0.00000 0.00000 -0.00000 -0.82468 D35 1.22314 -0.00000 -0.00000 0.00000 -0.00000 1.22314 D36 1.17134 0.00000 -0.00000 0.00000 -0.00000 1.17134 D37 -2.94130 0.00000 -0.00000 0.00000 -0.00000 -2.94130 D38 -0.89348 -0.00000 -0.00000 0.00000 -0.00000 -0.89348 D39 1.15900 0.00000 0.00000 0.00000 0.00000 1.15900 D40 -0.92547 -0.00000 0.00000 0.00000 0.00000 -0.92547 D41 -3.02598 -0.00000 0.00000 0.00000 0.00000 -3.02598 D42 -3.07282 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 1.05818 D62 -1.02986 0.00000 0.00000 0.00000 0.00000 -1.02986 D63 1.92777 -0.00000 -0.00001 0.00000 -0.00001 1.92776 D64 -1.24531 -0.00000 -0.00001 0.00000 -0.00001 -1.24532 D65 -2.17287 -0.00000 -0.00001 0.00000 -0.00001 -2.17288 D66 0.93724 0.00000 -0.00001 0.00000 -0.00001 0.93723 D67 -0.10992 -0.00000 -0.00001 0.00000 -0.00001 -0.10993 D68 3.00019 -0.00000 -0.00001 0.00000 -0.00001 3.00018 D69 -0.00221 -0.00000 0.00000 -0.00000 0.00000 -0.00221 D70 3.14107 -0.00000 0.00000 -0.00000 0.00000 3.14107 D71 3.13491 0.00000 0.00000 0.00000 0.00000 3.13491 D72 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D73 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D74 0.00837 0.00000 -0.00000 -0.00000 -0.00000 0.00837 D75 0.00433 -0.00000 -0.00000 -0.00000 -0.00000 0.00433 D76 -3.12887 -0.00000 -0.00000 -0.00000 -0.00000 -3.12887 D77 -3.13788 -0.00000 -0.00000 -0.00000 -0.00000 -3.13788 D78 0.00365 -0.00000 -0.00000 -0.00000 -0.00000 0.00365 D79 0.00206 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 -0.00000 0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.888456D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595302 2.560097 2 9 0 -3.572668 -1.272258 1.666713 3 9 0 -6.950206 -1.307320 -1.571073 4 8 0 -0.926174 0.488290 -1.189490 5 7 0 -2.337245 2.045231 0.855966 6 7 0 1.552297 -0.731094 0.280555 7 7 0 -2.056185 2.825216 -0.211346 8 7 0 -3.813787 3.660738 0.926659 9 7 0 8.536337 1.812209 -1.368960 10 6 0 -1.598768 -0.113589 -0.111400 11 6 0 -0.842049 -1.436831 0.230531 12 6 0 -1.565812 0.843142 1.104097 13 6 0 -3.049143 -0.441383 -0.492667 14 6 0 -0.675952 -2.318596 -1.010142 15 6 0 0.497082 -1.198520 0.876667 16 6 0 -3.964459 -0.998946 0.401760 17 6 0 -3.519976 -0.193048 -1.784363 18 6 0 2.634597 -0.650795 1.128935 19 6 0 -5.275868 -1.299031 0.071123 20 6 0 -4.827797 -0.476990 -2.166572 21 6 0 -3.386775 2.555511 1.518544 22 6 0 2.388949 -1.078349 2.411133 23 6 0 -5.685240 -1.026161 -1.225826 24 6 0 3.909276 -0.131163 0.612460 25 6 0 -2.971902 3.777370 -0.126794 26 6 0 5.071607 -0.109678 1.399193 27 6 0 3.974874 0.359417 -0.700571 28 6 0 6.261748 0.388718 0.895840 29 6 0 5.160112 0.859882 -1.215749 30 6 0 6.313199 0.878174 -0.418288 31 6 0 7.538595 1.392814 -0.942208 32 1 0 -1.464041 -1.965964 0.958898 33 1 0 -0.528804 1.131599 1.293858 34 1 0 -1.974405 0.369035 1.996211 35 1 0 -0.042106 -1.822163 -1.746421 36 1 0 -1.646867 -2.529392 -1.465643 37 1 0 -0.212387 -3.269218 -0.733916 38 1 0 -1.187107 1.430086 -1.201678 39 1 0 -2.826933 0.228611 -2.503490 40 1 0 -5.949625 -1.729868 0.802061 41 1 0 -5.179904 -0.279696 -3.172798 42 1 0 -3.793321 2.101911 2.411747 43 1 0 3.058310 -1.114283 3.258708 44 1 0 -3.024272 4.579916 -0.849838 45 1 0 5.054332 -0.489658 2.415219 46 1 0 3.078613 0.343168 -1.310251 47 1 0 7.153832 0.399536 1.512859 48 1 0 5.198811 1.237968 -2.231870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610427 4.273331 6.297522 0.000000 5 N 5.076679 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336625 8.720845 3.129018 4.813275 7 N 5.930680 4.755641 6.548142 2.773971 1.351490 8 N 7.158658 4.994023 6.384152 4.783390 2.189757 9 N 9.352238 12.859131 15.798903 9.556364 11.101323 10 C 3.861744 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673149 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916996 14 C 3.916889 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231484 1.352149 3.591915 3.738331 3.481543 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261435 9.979455 4.399057 5.662356 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961505 3.835143 6.096330 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138958 5.874709 23 C 7.499629 3.590307 1.341039 4.994355 4.997637 24 C 3.978994 7.641534 11.139099 5.197339 6.619291 25 C 7.073813 5.392248 6.615658 4.016513 2.090194 26 C 4.702538 8.726205 12.441094 6.559895 7.734973 27 C 4.976473 8.076620 11.085719 4.927061 6.716221 28 C 6.077493 10.003440 13.546879 7.484968 8.757186 29 C 6.293999 9.440130 12.307836 6.097676 7.868127 30 C 6.766618 10.329664 13.491598 7.290768 8.821334 31 C 8.191202 11.720463 14.751663 8.516551 10.059388 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272555 3.896493 7.442484 2.595914 2.072904 34 H 3.416601 2.314489 6.347778 3.355846 2.059476 35 H 4.387106 4.941330 6.929477 2.535733 5.195846 36 H 4.784284 3.885968 5.443343 3.114814 5.176260 37 H 3.821653 4.587195 7.067395 3.851740 5.940212 38 H 5.206641 4.606651 6.390865 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570399 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869987 3.462481 6.119774 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183108 6.698337 44 H 8.006798 6.393880 7.112853 4.610724 3.131517 45 H 4.433281 8.694703 12.675489 7.051012 7.968208 46 H 4.908832 7.464011 10.167072 4.009235 6.076268 47 H 6.775795 10.857089 14.537809 8.520392 9.655069 48 H 7.117699 9.921645 12.430356 6.258116 8.184042 6 7 8 9 10 6 N 0.000000 7 N 5.090232 0.000000 8 N 6.964230 2.254399 0.000000 9 N 7.613547 10.703634 12.696948 0.000000 10 C 3.234835 2.975870 4.497713 10.392810 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588739 2.428883 3.608840 10.445502 1.547208 13 C 4.674939 3.425753 4.407558 11.835113 1.535057 14 C 3.025088 5.385343 7.024930 10.102404 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317595 4.691575 12.934757 2.577534 17 C 5.502848 3.704995 4.720978 12.228994 2.548756 18 C 1.377523 5.990196 7.759632 6.865595 4.443917 19 C 6.854944 5.239806 5.241082 14.231327 3.867771 20 C 6.838026 4.733847 5.264702 13.582220 3.844791 21 C 6.060431 2.199029 1.324460 12.290272 3.602469 22 C 2.315154 6.471046 7.945851 7.773983 4.816204 23 C 7.398527 5.388164 5.486579 14.502761 4.332895 24 C 2.454675 6.708619 8.609468 5.395591 5.555433 25 C 6.400044 1.323738 1.353564 11.740716 4.126173 26 C 3.744736 7.874825 9.663827 4.833288 6.839284 27 C 2.832084 6.534002 8.614514 4.833662 5.624620 28 C 4.879700 8.737872 10.593558 3.511325 7.940690 29 C 4.217399 7.546278 9.641866 3.511309 6.917347 30 C 5.073885 8.595371 10.588078 2.592014 7.979787 31 C 6.468531 9.728605 11.726582 1.163399 9.297898 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971093 2.732558 4.162030 9.472624 2.161034 34 H 4.073253 3.303456 3.919512 11.130266 2.194551 35 H 2.800212 5.292552 7.171690 9.324206 2.831203 36 H 4.064202 5.514765 6.981144 11.070523 2.769908 37 H 3.253511 6.388646 7.984477 10.137275 3.502509 38 H 3.791048 1.918970 4.050318 9.732387 1.934193 39 H 5.277272 3.548286 4.951697 11.529044 2.710643 40 H 7.586063 6.077389 5.799652 15.069928 4.730404 41 H 7.579706 5.307381 5.847977 13.991610 4.714263 42 H 6.414322 3.228223 2.153102 12.899540 4.011330 43 H 3.359212 7.329325 8.687060 7.745220 5.835015 44 H 7.101380 2.103291 2.150387 11.898629 4.960478 45 H 4.108446 8.273252 9.903794 5.634089 7.126638 46 H 2.452415 5.808125 7.969644 5.652281 4.850130 47 H 5.845861 9.678906 11.457214 3.494545 8.916812 48 H 4.846292 7.696548 9.852566 3.494774 7.247771 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587004 6.197630 4.757831 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582793 7.052456 5.333106 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711951 8.344803 6.612008 4.731268 27 C 5.224578 5.847223 7.072575 5.375665 4.124305 28 C 7.364726 7.843505 9.450381 7.687262 5.979220 29 C 6.587303 7.114775 8.343141 6.648657 5.509907 30 C 7.548364 8.024818 9.455168 7.708298 6.310055 31 C 8.922859 9.347713 10.754839 9.014320 7.720508 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626443 43 H 4.948404 5.464099 7.199069 5.798118 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359033 6.879078 8.609554 6.922013 4.861909 46 H 4.573183 5.258301 6.231641 4.612137 3.718026 47 H 8.303658 8.740485 10.432161 8.663677 6.875380 48 H 7.050529 7.552793 8.594986 6.975285 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299013 6.832943 4.530033 4.985247 22 C 6.664059 7.300777 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174915 25 C 4.906907 4.337297 7.253850 5.578287 5.069972 26 C 9.134339 9.162820 2.510949 10.499932 10.528428 27 C 8.129778 7.592931 2.482733 9.429857 8.963022 28 C 10.331748 10.158940 3.780363 11.689535 11.537150 29 C 9.451422 8.762187 3.762700 10.734367 10.121740 30 C 10.479805 9.985240 4.273612 11.801959 11.358467 31 C 11.825693 11.203400 5.702207 13.133291 12.566737 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634726 5.471532 5.748345 34 H 2.893780 4.122798 4.799492 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699276 4.790500 7.109228 4.386670 5.355546 43 H 7.582529 8.339969 2.220425 8.924873 9.593253 44 H 5.794320 4.888787 7.956046 6.362379 5.528000 45 H 9.254835 9.552131 2.745106 10.623695 10.892632 46 H 7.371371 6.637295 2.671093 8.625681 7.994827 47 H 11.260848 11.187180 4.655543 12.627794 12.564472 48 H 9.793125 8.846768 4.630079 11.020846 10.172424 21 22 23 24 25 21 C 0.000000 22 C 6.881907 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827616 2.538461 9.809947 0.000000 25 C 2.090980 7.665364 5.625298 7.948191 0.000000 26 C 8.869143 3.026384 11.110374 1.403718 9.062881 27 C 7.996323 3.776908 9.773102 1.403218 7.763332 28 C 9.908418 4.409871 12.216131 2.425840 9.888834 29 C 9.132404 4.958867 11.008130 2.426748 8.707883 30 C 10.032661 5.218558 12.175432 2.803577 9.731568 31 C 11.259258 6.623474 13.446252 4.232192 10.808402 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826938 6.131359 4.664271 3.871316 34 H 2.646437 4.615836 5.108658 6.064872 4.137499 35 H 6.403970 4.873248 5.722726 4.902777 6.523930 36 H 6.147267 5.781240 4.315747 6.398496 6.582058 37 H 7.005553 4.632299 5.935099 5.352404 7.591964 38 H 3.674878 5.668582 5.125127 5.630427 3.138569 39 H 4.680240 7.284717 3.372950 7.430686 4.273569 40 H 5.044404 8.517359 2.162736 9.989481 6.329239 41 H 5.767356 9.439580 2.145524 9.847001 5.532919 42 H 1.081130 6.952302 5.157143 8.219127 3.150568 43 H 7.618050 1.080610 9.826926 2.948440 8.470736 44 H 3.136696 8.482503 6.216929 8.509211 1.081487 45 H 9.018280 2.729622 11.352684 2.165551 9.438739 46 H 7.395795 4.042901 8.870587 2.147512 7.057128 47 H 10.758841 5.069039 13.205104 3.408739 10.799478 48 H 9.461174 5.900689 11.162480 3.409931 8.811383 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143535 8.076899 7.522891 8.394714 33 H 5.737287 4.985692 6.842652 6.223803 7.057526 34 H 7.087445 6.531971 8.309357 7.839576 8.647162 35 H 6.243201 4.689267 7.183879 5.876909 7.031761 36 H 7.694166 6.366674 8.754322 7.608193 8.721876 37 H 6.515631 5.540872 7.612557 6.793039 7.738460 38 H 6.950316 5.295610 7.808294 6.372795 7.561276 39 H 8.816593 7.037913 9.704906 8.114781 9.397447 40 H 11.155677 10.252741 12.394144 11.584671 12.596348 41 H 11.226107 9.504227 12.161907 10.585113 11.875159 42 H 9.192569 8.547962 10.312003 9.739883 10.566379 43 H 2.918971 4.322935 4.254899 5.323125 5.299480 44 H 9.622561 8.174530 10.336523 8.997593 10.053731 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375629 3.252962 0.000000 34 H 10.008976 2.605515 1.778923 0.000000 35 H 8.273444 3.059628 4.266718 4.747886 0.000000 36 H 10.001520 2.495852 4.718874 4.526875 1.776025 37 H 9.047411 2.476030 4.855839 4.878031 1.774296 38 H 8.729638 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319927 4.529529 4.581903 3.540352 40 H 13.954415 4.494531 6.149403 4.651211 6.434442 41 H 13.020485 5.807069 6.601174 6.116758 5.550740 42 H 11.839094 4.907537 3.584445 2.546366 6.838152 43 H 6.633716 5.144526 4.666049 5.396514 5.930007 44 H 11.033599 6.968098 4.765887 5.189772 7.119254 45 H 4.581221 6.840287 5.920923 7.093382 6.713307 46 H 4.596591 5.578246 4.518458 6.038738 3.823322 47 H 2.676191 8.953781 7.720542 9.141076 8.206119 48 H 2.676153 8.052314 6.726637 8.371783 6.088290 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929041 6.135529 6.056554 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410178 7.181037 4.505611 5.348150 4.682228 43 H 6.816210 5.593054 6.662764 8.345201 9.357187 44 H 7.267648 8.338407 3.663386 4.659115 7.148414 45 H 8.007975 6.736567 7.464778 9.317937 11.190508 46 H 5.532261 4.920587 4.403356 6.025979 9.500969 47 H 9.741787 8.530472 8.831874 10.759923 13.294366 48 H 7.851332 7.199976 6.471333 8.093525 11.928973 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484702 7.616173 0.000000 44 H 5.801613 4.167719 9.289880 0.000000 45 H 11.662315 9.219392 2.255157 10.080924 0.000000 46 H 8.488824 8.010613 4.795827 7.443602 4.298394 47 H 13.211275 11.115135 4.702439 11.253965 2.452106 48 H 10.531209 10.157165 6.345178 8.983191 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710553973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2241. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2050 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2241. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2612 2126. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000008 -0.000001580 -0.000001060 2 9 -0.000000034 -0.000000393 -0.000000417 3 9 -0.000000382 0.000001976 -0.000000064 4 8 -0.000000062 0.000000828 0.000000306 5 7 0.000000504 -0.000000178 0.000001287 6 7 -0.000000080 -0.000000393 -0.000000643 7 7 0.000000332 0.000000427 0.000001850 8 7 0.000000670 0.000000167 0.000002315 9 7 0.000000144 -0.000000529 0.000000046 10 6 -0.000000026 0.000000310 0.000000046 11 6 -0.000000211 0.000000006 -0.000000780 12 6 0.000000201 -0.000000344 0.000000591 13 6 -0.000000137 0.000000749 0.000000019 14 6 -0.000000486 0.000000680 -0.000001309 15 6 -0.000000146 -0.000000587 -0.000000799 16 6 -0.000000136 0.000000377 -0.000000185 17 6 -0.000000259 0.000001564 0.000000175 18 6 0.000000028 -0.000001055 -0.000000688 19 6 -0.000000212 0.000000782 -0.000000247 20 6 -0.000000326 0.000001982 0.000000188 21 6 0.000000564 -0.000000374 0.000001753 22 6 0.000000080 -0.000001735 -0.000000966 23 6 -0.000000306 0.000001587 -0.000000054 24 6 -0.000000007 -0.000000961 -0.000000575 25 6 0.000000513 0.000000541 0.000002446 26 6 0.000000121 -0.000001590 -0.000000676 27 6 -0.000000025 -0.000000210 -0.000000275 28 6 0.000000157 -0.000001476 -0.000000543 29 6 -0.000000008 -0.000000102 -0.000000105 30 6 0.000000095 -0.000000734 -0.000000241 31 6 0.000000026 -0.000000665 -0.000000045 32 1 -0.000000222 -0.000000320 -0.000001030 33 1 0.000000296 -0.000000663 0.000000637 34 1 0.000000252 -0.000000839 0.000000362 35 1 -0.000000484 0.000001006 -0.000001104 36 1 -0.000000572 0.000001091 -0.000001334 37 1 -0.000000603 0.000000450 -0.000001906 38 1 0.000000077 0.000000868 0.000000875 39 1 -0.000000246 0.000001866 0.000000371 40 1 -0.000000201 0.000000467 -0.000000413 41 1 -0.000000397 0.000002613 0.000000335 42 1 0.000000546 -0.000000808 0.000001586 43 1 0.000000156 -0.000002335 -0.000001029 44 1 0.000000604 0.000000938 0.000002887 45 1 0.000000168 -0.000002173 -0.000000879 46 1 -0.000000102 0.000000278 -0.000000195 47 1 0.000000200 -0.000001983 -0.000000605 48 1 -0.000000068 0.000000473 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002887 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000019 Search for a local minimum. Step number 123 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -1.36D-11 DEPred=-1.89D-11 R= 7.22D-01 Trust test= 7.22D-01 RLast= 7.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-5.70526927D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 -0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 -0.00000 0.00000 0.00000 0.00000 2.08306 A40 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0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 -0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 -0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.016744D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595309 2.560100 2 9 0 -3.572669 -1.272250 1.666719 3 9 0 -6.950208 -1.307322 -1.571066 4 8 0 -0.926173 0.488280 -1.189495 5 7 0 -2.337239 2.045234 0.855955 6 7 0 1.552295 -0.731094 0.280558 7 7 0 -2.056177 2.825214 -0.211360 8 7 0 -3.813778 3.660745 0.926640 9 7 0 8.536329 1.812228 -1.368953 10 6 0 -1.598768 -0.113593 -0.111401 11 6 0 -0.842051 -1.436834 0.230536 12 6 0 -1.565809 0.843145 1.104091 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675955 -2.318604 -1.010134 15 6 0 0.497081 -1.198523 0.876671 16 6 0 -3.964460 -0.998943 0.401765 17 6 0 -3.519976 -0.193056 -1.784362 18 6 0 2.634596 -0.650798 1.128937 19 6 0 -5.275869 -1.299028 0.071129 20 6 0 -4.827798 -0.476998 -2.166569 21 6 0 -3.386769 2.555519 1.518530 22 6 0 2.388950 -1.078355 2.411134 23 6 0 -5.685241 -1.026163 -1.225821 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971891 3.777371 -0.126812 26 6 0 5.071614 -0.109713 1.399182 27 6 0 3.974861 0.359456 -0.700555 28 6 0 6.261754 0.388688 0.895831 29 6 0 5.160098 0.859926 -1.215732 30 6 0 6.313194 0.878184 -0.418284 31 6 0 7.538588 1.392829 -0.942203 32 1 0 -1.464043 -1.965963 0.958905 33 1 0 -0.528800 1.131599 1.293851 34 1 0 -1.974403 0.369043 1.996208 35 1 0 -0.042108 -1.822176 -1.746414 36 1 0 -1.646870 -2.529401 -1.465634 37 1 0 -0.212391 -3.269226 -0.733904 38 1 0 -1.187104 1.430077 -1.201686 39 1 0 -2.826933 0.228599 -2.503492 40 1 0 -5.949626 -1.729860 0.802069 41 1 0 -5.179905 -0.279708 -3.172796 42 1 0 -3.793316 2.101923 2.411734 43 1 0 3.058313 -1.114289 3.258708 44 1 0 -3.024259 4.579913 -0.849860 45 1 0 5.054348 -0.489727 2.415195 46 1 0 3.078593 0.343233 -1.310225 47 1 0 7.153846 0.399479 1.512839 48 1 0 5.198788 1.238042 -2.231842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610431 4.273331 6.297522 0.000000 5 N 5.076687 3.631711 6.197544 2.932418 0.000000 6 N 2.562273 5.336623 8.720844 3.129015 4.813269 7 N 5.930688 4.755643 6.548145 2.773971 1.351490 8 N 7.158668 4.994026 6.384154 4.783390 2.189758 9 N 9.352237 12.859126 15.798901 9.556359 11.101305 10 C 3.861748 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673157 2.969668 6.385352 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916886 4.080606 6.379937 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481545 17 C 6.260155 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261433 9.979455 4.399057 5.662354 19 C 6.538940 2.333992 2.345268 4.868624 4.520574 20 C 7.406454 4.111189 2.355565 4.136316 4.658347 21 C 5.961514 3.835145 6.096331 4.202547 1.341979 22 C 1.712090 6.011044 10.155305 5.138961 5.874713 23 C 7.499630 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641532 11.139098 5.197337 6.619284 25 C 7.073821 5.392250 6.615662 4.016512 2.090195 26 C 4.702538 8.726208 12.441096 6.559901 7.734985 27 C 4.976473 8.076612 11.085716 4.927048 6.716188 28 C 6.077492 10.003442 13.546880 7.484971 8.757192 29 C 6.293999 9.440122 12.307832 6.097664 7.868094 30 C 6.766618 10.329660 13.491597 7.290764 8.821320 31 C 8.191202 11.720458 14.751661 8.516546 10.059372 32 H 2.768307 2.329923 6.077217 3.305788 4.106430 33 H 3.272563 3.896493 7.442484 2.595915 2.072904 34 H 3.416609 2.314489 6.347777 3.355846 2.059477 35 H 4.387103 4.941331 6.929478 2.535732 5.195846 36 H 4.784281 3.885969 5.443343 3.114813 5.176261 37 H 3.821647 4.587195 7.067396 3.851740 5.940212 38 H 5.206646 4.606651 6.390866 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225283 41 H 8.361934 5.195118 2.599135 4.755788 5.451325 42 H 5.869997 3.462482 6.119773 4.877827 2.131624 43 H 2.446471 6.821238 11.114606 6.183111 6.698342 44 H 8.006806 6.393883 7.112859 4.610724 3.131517 45 H 4.433281 8.694710 12.675493 7.051023 7.968238 46 H 4.908832 7.463998 10.167066 4.009211 6.076215 47 H 6.775795 10.857093 14.537812 8.520399 9.655086 48 H 7.117698 9.921633 12.430350 6.258097 8.183994 6 7 8 9 10 6 N 0.000000 7 N 5.090225 0.000000 8 N 6.964224 2.254399 0.000000 9 N 7.613547 10.703613 12.696925 0.000000 10 C 3.234832 2.975870 4.497713 10.392805 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588734 2.428883 3.608840 10.445490 1.547209 13 C 4.674937 3.425755 4.407559 11.835109 1.535057 14 C 3.025091 5.385343 7.024930 10.102410 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524583 4.317597 4.691577 12.934753 2.577534 17 C 5.502847 3.704997 4.720978 12.228991 2.548756 18 C 1.377523 5.990193 7.759630 6.865595 4.443917 19 C 6.854943 5.239809 5.241084 14.231323 3.867771 20 C 6.838026 4.733850 5.264703 13.582218 3.844791 21 C 6.060425 2.199029 1.324461 12.290252 3.602469 22 C 2.315154 6.471050 7.945856 7.773982 4.816206 23 C 7.398526 5.388167 5.486581 14.502759 4.332896 24 C 2.454675 6.708611 8.609460 5.395591 5.555431 25 C 6.400037 1.323738 1.353564 11.740691 4.126173 26 C 3.744735 7.874837 9.663842 4.833288 6.839289 27 C 2.832085 6.533965 8.614475 4.833662 5.624608 28 C 4.879700 8.737877 10.593566 3.511325 7.940692 29 C 4.217400 7.546240 9.641825 3.511309 6.917336 30 C 5.073885 8.595354 10.588061 2.592014 7.979783 31 C 6.468531 9.728586 11.726561 1.163399 9.297893 32 H 3.329167 4.967446 6.097715 10.940799 2.143590 33 H 2.971086 2.732558 4.162031 9.472610 2.161034 34 H 4.073249 3.303456 3.919513 11.130255 2.194551 35 H 2.800214 5.292551 7.171689 9.324213 2.831203 36 H 4.064204 5.514766 6.981144 11.070530 2.769908 37 H 3.253516 6.388646 7.984478 10.137286 3.502509 38 H 3.791044 1.918970 4.050317 9.732377 1.934193 39 H 5.277271 3.548288 4.951696 11.529041 2.710643 40 H 7.586062 6.077392 5.799654 15.069924 4.730404 41 H 7.579705 5.307384 5.847978 13.991609 4.714263 42 H 6.414317 3.228223 2.153102 12.899522 4.011330 43 H 3.359212 7.329329 8.687066 7.745219 5.835017 44 H 7.101373 2.103291 2.150387 11.898602 4.960478 45 H 4.108443 8.273282 9.903831 5.634089 7.126648 46 H 2.452418 5.808063 7.969581 5.652281 4.850110 47 H 5.845860 9.678924 11.457236 3.494545 8.916818 48 H 4.846293 7.696491 9.852504 3.494774 7.247755 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458238 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587008 6.197632 4.757829 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582787 7.052454 5.333108 3.584987 25 C 5.643744 3.478775 4.235296 6.573621 6.148192 26 C 6.172392 6.711960 8.344806 6.612001 4.731267 27 C 5.224579 5.847199 7.072567 5.375680 4.124306 28 C 7.364726 7.843510 9.450383 7.687258 5.979219 29 C 6.587304 7.114751 8.343133 6.648672 5.509908 30 C 7.548364 8.024808 9.455165 7.708303 6.310055 31 C 8.922859 9.347702 10.754835 9.014326 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788215 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931636 6.400640 5.626443 43 H 4.948404 5.464103 7.199070 5.798116 3.498729 44 H 6.490804 4.461888 5.034050 7.289017 6.983628 45 H 6.359031 6.879101 8.609562 6.921997 4.861907 46 H 4.573186 5.258261 6.231627 4.612164 3.718028 47 H 8.303656 8.740497 10.432165 8.663668 6.875379 48 H 7.050532 7.552759 8.594974 6.975307 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299013 6.832941 4.530034 4.985247 22 C 6.664059 7.300778 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274903 9.174914 25 C 4.906910 4.337299 7.253846 5.578291 5.069976 26 C 9.134342 9.162823 2.510949 10.499934 10.528431 27 C 8.129771 7.592925 2.482733 9.429851 8.963017 28 C 10.331750 10.158942 3.780362 11.689536 11.537152 29 C 9.451414 8.762180 3.762700 10.734361 10.121735 30 C 10.479802 9.985237 4.273612 11.801956 11.358465 31 C 11.825689 11.203398 5.702207 13.133288 12.566736 32 H 2.738177 3.859478 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634723 5.471532 5.748346 34 H 2.893779 4.122798 4.799491 4.169900 5.117261 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347140 4.128570 3.849931 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023046 2.901098 4.936317 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699276 4.790498 7.109226 4.386669 5.355544 43 H 7.582530 8.339971 2.220425 8.924874 9.593254 44 H 5.794324 4.888790 7.956043 6.362384 5.528004 45 H 9.254842 9.552138 2.745106 10.623700 10.892637 46 H 7.371359 6.637283 2.671093 8.625671 7.994819 47 H 11.260852 11.187185 4.655543 12.627798 12.564476 48 H 9.793114 8.846758 4.630079 11.020837 10.172416 21 22 23 24 25 21 C 0.000000 22 C 6.881912 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827609 2.538461 9.809946 0.000000 25 C 2.090980 7.665368 5.625302 7.948182 0.000000 26 C 8.869157 3.026385 11.110377 1.403718 9.062895 27 C 7.996289 3.776907 9.773097 1.403218 7.763292 28 C 9.908426 4.409871 12.216133 2.425840 9.888841 29 C 9.132368 4.958865 11.008125 2.426748 8.707840 30 C 10.032646 5.218557 12.175430 2.803577 9.731549 31 C 11.259240 6.623473 13.446250 4.232192 10.808380 32 H 4.945084 4.212170 4.845077 5.688502 6.036412 33 H 3.200939 3.826942 6.131360 4.664265 3.871316 34 H 2.646437 4.615840 5.108658 6.064868 4.137499 35 H 6.403970 4.873246 5.722727 4.902779 6.523930 36 H 6.147267 5.781238 4.315747 6.398498 6.582059 37 H 7.005553 4.632295 5.935099 5.352408 7.591964 38 H 3.674878 5.668586 5.125128 5.630423 3.138568 39 H 4.680239 7.284718 3.372950 7.430686 4.273570 40 H 5.044406 8.517359 2.162736 9.989480 6.329243 41 H 5.767356 9.439581 2.145524 9.847001 5.532922 42 H 1.081130 6.952308 5.157142 8.219121 3.150568 43 H 7.618056 1.080610 9.826927 2.948439 8.470740 44 H 3.136696 8.482507 6.216934 8.509201 1.081487 45 H 9.018314 2.729624 11.352689 2.165551 9.438773 46 H 7.395740 4.042900 8.870578 2.147512 7.057062 47 H 10.758861 5.069039 13.205108 3.408739 10.799498 48 H 9.461121 5.900688 11.162473 3.409931 8.811319 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522893 8.394714 33 H 5.737299 4.985663 6.842657 6.223775 7.057515 34 H 7.087455 6.531950 8.309362 7.839555 8.647153 35 H 6.243194 4.689284 7.183874 5.876924 7.031767 36 H 7.694160 6.366688 8.754318 7.608206 8.721881 37 H 6.515619 5.540896 7.612550 6.793062 7.738468 38 H 6.950325 5.295587 7.808300 6.372773 7.561268 39 H 8.816597 7.037906 9.704909 8.114775 9.397446 40 H 11.155679 10.252735 12.394145 11.584666 12.596345 41 H 11.226109 9.504223 12.161909 10.585109 11.875158 42 H 9.192583 8.547931 10.312011 9.739850 10.566366 43 H 2.918972 4.322933 4.254899 5.323123 5.299478 44 H 9.622575 8.174487 10.336529 8.997547 10.053710 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375616 3.252961 0.000000 34 H 10.008966 2.605516 1.778923 0.000000 35 H 8.273450 3.059628 4.266717 4.747886 0.000000 36 H 10.001526 2.495852 4.718873 4.526875 1.776026 37 H 9.047421 2.476030 4.855838 4.878031 1.774296 38 H 8.729629 4.034592 2.598107 3.460081 3.490686 39 H 10.546900 4.319926 4.529530 4.581902 3.540352 40 H 13.954412 4.494530 6.149403 4.651210 6.434443 41 H 13.020484 5.807068 6.601174 6.116757 5.550741 42 H 11.839078 4.907537 3.584446 2.546366 6.838151 43 H 6.633714 5.144525 4.666053 5.396518 5.930006 44 H 11.033575 6.968098 4.765887 5.189772 7.119254 45 H 4.581221 6.840283 5.920951 7.093404 6.713292 46 H 4.596591 5.578250 4.518409 6.038703 3.823353 47 H 2.676191 8.953779 7.720557 9.141089 8.206110 48 H 2.676153 8.052318 6.726597 8.371752 6.088314 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929042 6.135530 6.056555 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410178 7.181038 4.505611 5.348148 4.682228 43 H 6.816208 5.593050 6.662768 8.345203 9.357188 44 H 7.267649 8.338407 3.663385 4.659117 7.148419 45 H 8.007961 6.736541 7.464797 9.317944 11.190512 46 H 5.532285 4.920628 4.403314 6.025966 9.500960 47 H 9.741778 8.530457 8.831886 10.759929 13.294369 48 H 7.851353 7.200010 6.471299 8.093514 11.928965 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484703 7.616180 0.000000 44 H 5.801617 4.167719 9.289884 0.000000 45 H 11.662320 9.219427 2.255161 10.080959 0.000000 46 H 8.488817 8.010562 4.795825 7.443534 4.298394 47 H 13.211278 11.115155 4.702440 11.253985 2.452106 48 H 10.531203 10.157117 6.345175 8.983121 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711762378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2569 167. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3319 2792. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 -0.000001595 -0.000001094 2 9 -0.000000021 -0.000000387 -0.000000420 3 9 -0.000000408 0.000001973 -0.000000072 4 8 -0.000000083 0.000000862 0.000000334 5 7 0.000000204 -0.000000070 0.000001418 6 7 -0.000000167 -0.000000445 -0.000000673 7 7 0.000000608 0.000000504 0.000001665 8 7 0.000000748 -0.000000044 0.000002633 9 7 0.000000140 -0.000000543 0.000000046 10 6 -0.000000102 0.000000321 0.000000020 11 6 -0.000000212 0.000000005 -0.000000762 12 6 0.000000269 -0.000000472 0.000000539 13 6 -0.000000168 0.000000764 0.000000023 14 6 -0.000000477 0.000000674 -0.000001309 15 6 -0.000000062 -0.000000563 -0.000000799 16 6 -0.000000102 0.000000407 -0.000000241 17 6 -0.000000201 0.000001570 0.000000257 18 6 -0.000000056 -0.000001071 -0.000000763 19 6 -0.000000193 0.000000779 -0.000000229 20 6 -0.000000317 0.000001993 0.000000155 21 6 0.000000443 -0.000000297 0.000001772 22 6 0.000000054 -0.000001741 -0.000000836 23 6 -0.000000315 0.000001570 -0.000000023 24 6 0.000000067 -0.000000944 -0.000000538 25 6 0.000000456 0.000000445 0.000002321 26 6 0.000000201 -0.000001567 -0.000000639 27 6 -0.000000021 -0.000000189 -0.000000374 28 6 0.000000135 -0.000001413 -0.000000656 29 6 0.000000146 -0.000000114 -0.000000053 30 6 0.000000159 -0.000000715 -0.000000271 31 6 -0.000000137 -0.000000723 0.000000027 32 1 -0.000000211 -0.000000319 -0.000001031 33 1 0.000000304 -0.000000644 0.000000634 34 1 0.000000245 -0.000000830 0.000000355 35 1 -0.000000497 0.000000997 -0.000001085 36 1 -0.000000556 0.000001088 -0.000001334 37 1 -0.000000609 0.000000453 -0.000001912 38 1 0.000000083 0.000000875 0.000000886 39 1 -0.000000257 0.000001871 0.000000366 40 1 -0.000000200 0.000000465 -0.000000417 41 1 -0.000000405 0.000002617 0.000000321 42 1 0.000000601 -0.000000753 0.000001467 43 1 0.000000175 -0.000002331 -0.000001009 44 1 0.000000615 0.000000966 0.000002857 45 1 0.000000141 -0.000002138 -0.000000864 46 1 -0.000000122 0.000000240 -0.000000204 47 1 0.000000170 -0.000001960 -0.000000590 48 1 -0.000000084 0.000000428 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002857 RMS 0.000000896 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 0.000000046 Search for a local minimum. Step number 124 out of a maximum of 288 All quantities 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=-4.02D-12 R=-5.66D-01 Trust test=-5.66D-01 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.00802164D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 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-0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.738685D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763579 -1.595296 2.560093 2 9 0 -3.572667 -1.272270 1.666705 3 9 0 -6.950204 -1.307315 -1.571084 4 8 0 -0.926175 0.488304 -1.189483 5 7 0 -2.337253 2.045226 0.855983 6 7 0 1.552300 -0.731095 0.280549 7 7 0 -2.056197 2.825219 -0.211325 8 7 0 -3.813798 3.660729 0.926689 9 7 0 8.536347 1.812183 -1.368969 10 6 0 -1.598769 -0.113585 -0.111399 11 6 0 -0.842048 -1.436828 0.230524 12 6 0 -1.565816 0.843138 1.104105 13 6 0 -3.049142 -0.441379 -0.492670 14 6 0 -0.675949 -2.318584 -1.010156 15 6 0 0.497083 -1.198519 0.876661 16 6 0 -3.964458 -0.998950 0.401754 17 6 0 -3.519976 -0.193035 -1.784363 18 6 0 2.634598 -0.650792 1.128932 19 6 0 -5.275866 -1.299035 0.071113 20 6 0 -4.827796 -0.476976 -2.166575 21 6 0 -3.386783 2.555499 1.518566 22 6 0 2.388947 -1.078341 2.411131 23 6 0 -5.685238 -1.026156 -1.225834 24 6 0 3.909279 -0.131163 0.612457 25 6 0 -2.971917 3.777369 -0.126766 26 6 0 5.071594 -0.109621 1.399211 27 6 0 3.974894 0.359356 -0.700596 28 6 0 6.261736 0.388768 0.895857 29 6 0 5.160134 0.859813 -1.215776 30 6 0 6.313206 0.878161 -0.418295 31 6 0 7.538603 1.392794 -0.942216 32 1 0 -1.464038 -1.965966 0.958887 33 1 0 -0.528809 1.131596 1.293868 34 1 0 -1.974408 0.369023 1.996216 35 1 0 -0.042104 -1.822146 -1.746430 36 1 0 -1.646863 -2.529379 -1.465658 37 1 0 -0.212383 -3.269207 -0.733936 38 1 0 -1.187111 1.430099 -1.201665 39 1 0 -2.826933 0.228631 -2.503487 40 1 0 -5.949623 -1.729878 0.802048 41 1 0 -5.179902 -0.279675 -3.172800 42 1 0 -3.793325 2.101892 2.411767 43 1 0 3.058307 -1.114278 3.258707 44 1 0 -3.024290 4.579918 -0.849805 45 1 0 5.054305 -0.489548 2.415257 46 1 0 3.078644 0.343063 -1.310292 47 1 0 7.153809 0.399632 1.512893 48 1 0 5.198846 1.237850 -2.231915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439090 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610421 4.273330 6.297522 0.000000 5 N 5.076667 3.631707 6.197540 2.932418 0.000000 6 N 2.562273 5.336627 8.720846 3.129021 4.813284 7 N 5.930670 4.755638 6.548136 2.773970 1.351490 8 N 7.158645 4.994021 6.384150 4.783391 2.189757 9 N 9.352238 12.859136 15.798904 9.556369 11.101346 10 C 3.861739 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089656 6.369626 2.393665 3.840773 12 C 3.673138 2.969666 6.385351 2.407404 1.449722 13 C 5.018738 2.372205 4.138974 2.420093 2.916994 14 C 3.916894 4.080604 6.379936 2.823720 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307640 16 C 5.231481 1.352148 3.591915 3.738331 3.481541 17 C 6.260150 3.616268 3.612973 2.746981 3.657878 18 C 2.537916 6.261435 9.979455 4.399056 5.662359 19 C 6.538937 2.333992 2.345268 4.868624 4.520570 20 C 7.406450 4.111189 2.355565 4.136317 4.658344 21 C 5.961491 3.835142 6.096330 4.202549 1.341979 22 C 1.712089 6.011041 10.155304 5.138953 5.874702 23 C 7.499627 3.590308 1.341039 4.994356 4.997635 24 C 3.978994 7.641536 11.139100 5.197340 6.619300 25 C 7.073801 5.392244 6.615651 4.016512 2.090194 26 C 4.702538 8.726199 12.441091 6.559885 7.734951 27 C 4.976474 8.076632 11.085725 4.927080 6.716271 28 C 6.077493 10.003437 13.546876 7.484960 8.757172 29 C 6.294000 9.440142 12.307842 6.097694 7.868176 30 C 6.766619 10.329668 13.491599 7.290772 8.821352 31 C 8.191203 11.720468 14.751664 8.516556 10.059409 32 H 2.768309 2.329922 6.077219 3.305788 4.106429 33 H 3.272542 3.896492 7.442483 2.595912 2.072904 34 H 3.416589 2.314488 6.347777 3.355846 2.059476 35 H 4.387109 4.941329 6.929476 2.535735 5.195847 36 H 4.784288 3.885967 5.443342 3.114816 5.176260 37 H 3.821663 4.587193 7.067395 3.851742 5.940212 38 H 5.206633 4.606650 6.390865 0.977350 2.436210 39 H 6.469802 4.494366 4.497763 2.325278 3.850434 40 H 6.940887 2.570400 2.609880 5.841366 5.225279 41 H 8.361931 5.195118 2.599135 4.755789 5.451322 42 H 5.869973 3.462482 6.119778 4.877829 2.131624 43 H 2.446470 6.821235 11.114604 6.183103 6.698329 44 H 8.006787 6.393876 7.112845 4.610724 3.131517 45 H 4.433281 8.694689 12.675483 7.050992 7.968157 46 H 4.908833 7.464031 10.167082 4.009273 6.076351 47 H 6.775795 10.857080 14.537804 8.520378 9.655038 48 H 7.117699 9.921662 12.430365 6.258144 8.184116 6 7 8 9 10 6 N 0.000000 7 N 5.090241 0.000000 8 N 6.964239 2.254399 0.000000 9 N 7.613546 10.703661 12.696978 0.000000 10 C 3.234838 2.975868 4.497714 10.392817 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588746 2.428883 3.608839 10.445518 1.547208 13 C 4.674941 3.425749 4.407558 11.835117 1.535057 14 C 3.025084 5.385343 7.024931 10.102395 2.553700 15 C 1.298968 4.888089 6.496036 8.873384 2.558503 16 C 5.524587 4.317591 4.691574 12.934761 2.577534 17 C 5.502850 3.704990 4.720978 12.228997 2.548756 18 C 1.377523 5.990199 7.759634 6.865595 4.443918 19 C 6.854946 5.239801 5.241080 14.231330 3.867770 20 C 6.838028 4.733842 5.264702 13.582221 3.844791 21 C 6.060439 2.199030 1.324460 12.290297 3.602470 22 C 2.315154 6.471040 7.945842 7.773984 4.816201 23 C 7.398528 5.388159 5.486578 14.502763 4.332895 24 C 2.454675 6.708629 8.609478 5.395591 5.555436 25 C 6.400054 1.323738 1.353564 11.740747 4.126172 26 C 3.744738 7.874802 9.663799 4.833288 6.839276 27 C 2.832082 6.534059 8.614572 4.833661 5.624637 28 C 4.879701 8.737858 10.593540 3.511325 7.940684 29 C 4.217397 7.546335 9.641926 3.511309 6.917364 30 C 5.073885 8.595392 10.588101 2.592014 7.979792 31 C 6.468530 9.728629 11.726609 1.163399 9.297903 32 H 3.329166 4.967444 6.097714 10.940796 2.143591 33 H 2.971102 2.732559 4.162029 9.472642 2.161034 34 H 4.073259 3.303456 3.919512 11.130281 2.194551 35 H 2.800208 5.292553 7.171692 9.324196 2.831204 36 H 4.064199 5.514764 6.981144 11.070514 2.769908 37 H 3.253506 6.388646 7.984478 10.137261 3.502509 38 H 3.791054 1.918969 4.050319 9.732400 1.934193 39 H 5.277274 3.548283 4.951697 11.529046 2.710643 40 H 7.586064 6.077384 5.799649 15.069931 4.730403 41 H 7.579707 5.307376 5.847977 13.991611 4.714263 42 H 6.414329 3.228223 2.153102 12.899562 4.011331 43 H 3.359212 7.329318 8.687049 7.745223 5.835011 44 H 7.101390 2.103291 2.150387 11.898664 4.960477 45 H 4.108449 8.273200 9.903731 5.634088 7.126621 46 H 2.452411 5.808220 7.969740 5.652280 4.850162 47 H 5.845862 9.678874 11.457172 3.494545 8.916800 48 H 4.846289 7.696633 9.852658 3.494774 7.247795 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834032 5.829747 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439587 22 C 3.914446 4.586998 6.197628 4.757835 2.438891 23 C 5.074064 5.088468 2.797945 5.177825 6.532326 24 C 4.942240 5.582799 7.052458 5.333103 3.584987 25 C 5.643744 3.478775 4.235290 6.573621 6.148193 26 C 6.172395 6.711933 8.344797 6.612020 4.731269 27 C 5.224575 5.847261 7.072588 5.375642 4.124304 28 C 7.364728 7.843494 9.450376 7.687270 5.979221 29 C 6.587300 7.114811 8.343153 6.648635 5.509906 30 C 7.548363 8.024831 9.455172 7.708291 6.310055 31 C 8.922858 9.347727 10.754842 9.014311 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829550 4.236449 3.133506 35 H 2.167193 4.189390 3.538462 1.091014 2.749589 36 H 2.172195 4.240768 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788217 3.750411 39 H 3.766741 3.870756 2.131121 3.653092 4.950883 40 H 5.147800 5.092093 3.427726 5.607342 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931639 6.400640 5.626443 43 H 4.948403 5.464092 7.199066 5.798121 3.498729 44 H 6.490803 4.461887 5.034043 7.289016 6.983630 45 H 6.359038 6.879039 8.609542 6.922039 4.861912 46 H 4.573177 5.258365 6.231663 4.612095 3.718024 47 H 8.303660 8.740461 10.432151 8.663693 6.875382 48 H 7.050525 7.552846 8.595004 6.975251 6.140498 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299014 6.832945 4.530032 4.985248 22 C 6.664057 7.300774 1.373746 8.017091 8.567287 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924215 7.806561 1.470229 9.274905 9.174916 25 C 4.906902 4.337292 7.253853 5.578281 5.069967 26 C 9.134334 9.162814 2.510949 10.499928 10.528424 27 C 8.129789 7.592941 2.482733 9.429865 8.963030 28 C 10.331745 10.158935 3.780363 11.689532 11.537146 29 C 9.451433 8.762196 3.762700 10.734375 10.121747 30 C 10.479809 9.985242 4.273612 11.801961 11.358468 31 C 11.825697 11.203403 5.702207 13.133294 12.566739 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139901 4.491908 3.634728 5.471531 5.748345 34 H 2.893779 4.122798 4.799493 4.169900 5.117262 35 H 4.547220 3.840707 4.099330 5.565014 4.988873 36 H 3.346742 3.011416 5.347139 4.128568 3.849931 37 H 4.530113 4.637500 4.293212 5.492590 5.581312 38 H 4.023044 2.901096 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699279 4.790503 7.109228 4.386673 5.355549 43 H 7.582527 8.339967 2.220426 8.924872 9.593251 44 H 5.794315 4.888782 7.956050 6.362372 5.527993 45 H 9.254824 9.552121 2.745107 10.623686 10.892624 46 H 7.371390 6.637313 2.671093 8.625695 7.994841 47 H 11.260840 11.187172 4.655543 12.627787 12.564465 48 H 9.793141 8.846784 4.630078 11.020858 10.172436 21 22 23 24 25 21 C 0.000000 22 C 6.881898 0.000000 23 C 5.063880 8.855659 0.000000 24 C 7.827624 2.538461 9.809948 0.000000 25 C 2.090980 7.665357 5.625292 7.948202 0.000000 26 C 8.869117 3.026383 11.110370 1.403718 9.062856 27 C 7.996375 3.776910 9.773109 1.403218 7.763393 28 C 9.908401 4.409871 12.216128 2.425840 9.888818 29 C 9.132456 4.958868 11.008137 2.426748 8.707946 30 C 10.032680 5.218559 12.175434 2.803578 9.731592 31 C 11.259280 6.623474 13.446254 4.232192 10.808431 32 H 4.945082 4.212171 4.845078 5.688501 6.036409 33 H 3.200938 3.826931 6.131358 4.664279 3.871316 34 H 2.646437 4.615830 5.108658 6.064878 4.137498 35 H 6.403972 4.873250 5.722725 4.902774 6.523931 36 H 6.147267 5.781243 4.315746 6.398493 6.582056 37 H 7.005554 4.632305 5.935098 5.352400 7.591964 38 H 3.674879 5.668576 5.125127 5.630432 3.138569 39 H 4.680241 7.284714 3.372950 7.430687 4.273566 40 H 5.044403 8.517358 2.162736 9.989483 6.329234 41 H 5.767357 9.439578 2.145524 9.847001 5.532914 42 H 1.081130 6.952292 5.157146 8.219133 3.150568 43 H 7.618040 1.080610 9.826925 2.948441 8.470728 44 H 3.136696 8.482496 6.216921 8.509223 1.081487 45 H 9.018221 2.729620 11.352677 2.165551 9.438680 46 H 7.395881 4.042903 8.870599 2.147512 7.057229 47 H 10.758804 5.069038 13.205098 3.408739 10.799440 48 H 9.461254 5.900691 11.162491 3.409931 8.811479 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452757 1.428615 32 H 6.808405 6.143532 8.076901 7.522888 8.394713 33 H 5.737267 4.985738 6.842639 6.223845 7.057542 34 H 7.087429 6.532004 8.309347 7.839608 8.647174 35 H 6.243213 4.689242 7.183886 5.876885 7.031753 36 H 7.694178 6.366652 8.754330 7.608172 8.721869 37 H 6.515651 5.540836 7.612570 6.793005 7.738449 38 H 6.950300 5.295645 7.808284 6.372828 7.561286 39 H 8.816587 7.037923 9.704901 8.114791 9.397449 40 H 11.155673 10.252749 12.394142 11.584680 12.596351 41 H 11.226103 9.504233 12.161903 10.585118 11.875160 42 H 9.192543 8.548009 10.311985 9.739931 10.566396 43 H 2.918969 4.322939 4.254899 5.323129 5.299482 44 H 9.622535 8.174594 10.336506 8.997662 10.053757 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410811 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795050 0.000000 33 H 8.375645 3.252961 0.000000 34 H 10.008989 2.605514 1.778923 0.000000 35 H 8.273434 3.059628 4.266719 4.747886 0.000000 36 H 10.001511 2.495852 4.718874 4.526874 1.776025 37 H 9.047399 2.476030 4.855840 4.878030 1.774296 38 H 8.729650 4.034592 2.598105 3.460081 3.490689 39 H 10.546904 4.319928 4.529529 4.581903 3.540353 40 H 13.954418 4.494531 6.149402 4.651210 6.434441 41 H 13.020486 5.807070 6.601173 6.116758 5.550741 42 H 11.839114 4.907536 3.584444 2.546365 6.838153 43 H 6.633718 5.144526 4.666041 5.396507 5.930010 44 H 11.033631 6.968096 4.765888 5.189771 7.119255 45 H 4.581220 6.840293 5.920876 7.093345 6.713332 46 H 4.596591 5.578239 4.518534 6.038792 3.823273 47 H 2.676191 8.953784 7.720515 9.141054 8.206134 48 H 2.676153 8.052309 6.726698 8.371829 6.088253 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822069 0.000000 39 H 3.174315 4.711906 2.413977 0.000000 40 H 4.929039 6.135528 6.056553 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410179 7.181038 4.505613 5.348153 4.682230 43 H 6.816213 5.593060 6.662757 8.345198 9.357186 44 H 7.267647 8.338406 3.663385 4.659111 7.148407 45 H 8.008000 6.736610 7.464746 9.317925 11.190499 46 H 5.532222 4.920523 4.403421 6.025998 9.500982 47 H 9.741801 8.530498 8.831852 10.759914 13.294360 48 H 7.851299 7.199924 6.471384 8.093541 11.928985 41 42 43 44 45 41 H 0.000000 42 H 6.227507 0.000000 43 H 10.484700 7.616162 0.000000 44 H 5.801605 4.167719 9.289872 0.000000 45 H 11.662308 9.219334 2.255150 10.080864 0.000000 46 H 8.488836 8.010690 4.795832 7.443708 4.298394 47 H 13.211268 11.115098 4.702438 11.253925 2.452105 48 H 10.531218 10.157238 6.345182 8.983296 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743430 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709876014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3480. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2025 888. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 888. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2025 888. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000015 -0.000001523 -0.000000972 2 9 -0.000000084 -0.000000422 -0.000000380 3 9 -0.000000365 0.000001975 -0.000000062 4 8 -0.000000031 0.000000696 0.000000280 5 7 0.000000660 -0.000000162 0.000001325 6 7 -0.000000040 -0.000000316 -0.000000626 7 7 0.000000015 0.000000270 0.000001855 8 7 0.000000415 0.000000117 0.000002088 9 7 0.000000138 -0.000000520 0.000000051 10 6 0.000000058 0.000000261 0.000000057 11 6 -0.000000231 -0.000000019 -0.000000861 12 6 0.000000188 -0.000000235 0.000000693 13 6 -0.000000097 0.000000736 -0.000000039 14 6 -0.000000511 0.000000691 -0.000001334 15 6 -0.000000151 -0.000000587 -0.000000807 16 6 -0.000000167 0.000000358 -0.000000176 17 6 -0.000000277 0.000001551 0.000000135 18 6 0.000000077 -0.000001015 -0.000000628 19 6 -0.000000241 0.000000773 -0.000000247 20 6 -0.000000328 0.000001977 0.000000222 21 6 0.000000730 -0.000000397 0.000001750 22 6 0.000000086 -0.000001791 -0.000001075 23 6 -0.000000292 0.000001603 -0.000000063 24 6 -0.000000034 -0.000000981 -0.000000581 25 6 0.000000813 0.000000806 0.000002614 26 6 0.000000058 -0.000001598 -0.000000674 27 6 -0.000000049 -0.000000239 -0.000000218 28 6 0.000000144 -0.000001541 -0.000000421 29 6 -0.000000128 -0.000000090 -0.000000162 30 6 0.000000071 -0.000000725 -0.000000248 31 6 0.000000186 -0.000000615 -0.000000123 32 1 -0.000000234 -0.000000317 -0.000001032 33 1 0.000000283 -0.000000670 0.000000652 34 1 0.000000274 -0.000000825 0.000000354 35 1 -0.000000463 0.000001014 -0.000001130 36 1 -0.000000581 0.000001106 -0.000001316 37 1 -0.000000592 0.000000456 -0.000001895 38 1 0.000000053 0.000000872 0.000000866 39 1 -0.000000243 0.000001859 0.000000376 40 1 -0.000000204 0.000000467 -0.000000413 41 1 -0.000000398 0.000002610 0.000000343 42 1 0.000000532 -0.000000824 0.000001627 43 1 0.000000137 -0.000002340 -0.000001059 44 1 0.000000579 0.000000950 0.000002876 45 1 0.000000186 -0.000002198 -0.000000910 46 1 -0.000000092 0.000000297 -0.000000188 47 1 0.000000226 -0.000001994 -0.000000603 48 1 -0.000000057 0.000000494 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002876 RMS 0.000000900 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 0.000000059 Search for a local minimum. Step number 125 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 2.00D-11 DEPred=-2.74D-11 R=-7.31D-01 Trust test=-7.31D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-6.63783623D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47002 0.52998 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 0.00000 2.65701 R6 1.84692 0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 -0.00000 0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 -0.00000 0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 -0.00000 0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 -0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 -0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 -0.00000 0.00000 2.69969 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 -0.00000 0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 -0.00000 0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 -0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 -0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 -0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 -0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 -0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 -0.00000 0.00000 -0.00000 1.92022 A19 1.89922 0.00000 -0.00000 0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 -0.00000 0.00000 0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 -0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 -0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 -0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 -0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 -0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 -0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 -0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 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1.92709 A55 2.14416 -0.00000 -0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 -0.00000 -0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 -0.00000 0.00000 0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 -0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 -0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 -0.00000 0.00000 2.12926 A63 2.12519 0.00000 -0.00000 0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 -0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 -0.00000 0.00000 2.07189 A66 2.00203 -0.00000 -0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 -0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 -0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 -0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 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0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D10 -0.98617 -0.00000 -0.00000 -0.00000 -0.00000 -0.98617 D11 1.10084 0.00000 -0.00000 -0.00000 -0.00000 1.10083 D12 -3.12433 -0.00000 -0.00000 -0.00000 -0.00000 -3.12433 D13 2.11781 -0.00000 -0.00000 -0.00000 -0.00000 2.11781 D14 -2.07837 -0.00000 -0.00000 -0.00000 -0.00000 -2.07837 D15 -0.02035 -0.00000 -0.00000 -0.00000 -0.00000 -0.02035 D16 -0.00451 0.00000 -0.00000 -0.00000 -0.00000 -0.00451 D17 -3.13893 -0.00000 -0.00000 -0.00000 -0.00000 -3.13893 D18 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11163 D19 0.03714 -0.00000 0.00000 0.00000 0.00000 0.03714 D20 -0.00776 0.00000 0.00000 0.00000 0.00000 -0.00776 D21 -3.11987 0.00000 0.00000 0.00000 0.00000 -3.11987 D22 0.00455 -0.00000 -0.00000 -0.00000 -0.00000 0.00455 D23 -3.13389 -0.00000 0.00000 -0.00000 0.00000 -3.13388 D24 0.00561 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 -0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00087 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 0.000030 0.000004 NO Predicted change in Energy=-2.601058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595302 2.560097 2 9 0 -3.572668 -1.272260 1.666712 3 9 0 -6.950206 -1.307320 -1.571075 4 8 0 -0.926174 0.488292 -1.189489 5 7 0 -2.337246 2.045231 0.855969 6 7 0 1.552298 -0.731094 0.280554 7 7 0 -2.056186 2.825217 -0.211342 8 7 0 -3.813789 3.660737 0.926662 9 7 0 8.536337 1.812206 -1.368962 10 6 0 -1.598768 -0.113589 -0.111400 11 6 0 -0.842049 -1.436831 0.230531 12 6 0 -1.565813 0.843142 1.104098 13 6 0 -3.049142 -0.441383 -0.492668 14 6 0 -0.675952 -2.318594 -1.010144 15 6 0 0.497082 -1.198520 0.876667 16 6 0 -3.964459 -0.998947 0.401759 17 6 0 -3.519976 -0.193046 -1.784363 18 6 0 2.634597 -0.650794 1.128935 19 6 0 -5.275868 -1.299032 0.071121 20 6 0 -4.827797 -0.476988 -2.166572 21 6 0 -3.386777 2.555509 1.518547 22 6 0 2.388949 -1.078348 2.411133 23 6 0 -5.685240 -1.026160 -1.225828 24 6 0 3.909277 -0.131163 0.612459 25 6 0 -2.971903 3.777371 -0.126790 26 6 0 5.071605 -0.109670 1.399195 27 6 0 3.974877 0.359409 -0.700574 28 6 0 6.261746 0.388725 0.895842 29 6 0 5.160115 0.859872 -1.215752 30 6 0 6.313200 0.878172 -0.418289 31 6 0 7.538595 1.392812 -0.942210 32 1 0 -1.464040 -1.965964 0.958897 33 1 0 -0.528805 1.131598 1.293860 34 1 0 -1.974406 0.369034 1.996212 35 1 0 -0.042106 -1.822161 -1.746421 36 1 0 -1.646867 -2.529390 -1.465645 37 1 0 -0.212387 -3.269216 -0.733918 38 1 0 -1.187107 1.430088 -1.201675 39 1 0 -2.826933 0.228614 -2.503489 40 1 0 -5.949625 -1.729870 0.802058 41 1 0 -5.179903 -0.279693 -3.172798 42 1 0 -3.793322 2.101908 2.411748 43 1 0 3.058310 -1.114284 3.258708 44 1 0 -3.024273 4.579917 -0.849834 45 1 0 5.054328 -0.489643 2.415224 46 1 0 3.078617 0.343153 -1.310257 47 1 0 7.153829 0.399550 1.512864 48 1 0 5.198815 1.237952 -2.231877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610426 4.273331 6.297522 0.000000 5 N 5.076678 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336625 8.720845 3.129018 4.813276 7 N 5.930679 4.755642 6.548142 2.773971 1.351490 8 N 7.158657 4.994024 6.384152 4.783390 2.189757 9 N 9.352238 12.859131 15.798902 9.556364 11.101325 10 C 3.861744 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673148 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916996 14 C 3.916890 4.080605 6.379936 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231484 1.352149 3.591915 3.738332 3.481544 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261435 9.979455 4.399056 5.662357 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961504 3.835144 6.096330 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138957 5.874708 23 C 7.499629 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641535 11.139099 5.197338 6.619292 25 C 7.073812 5.392248 6.615658 4.016513 2.090195 26 C 4.702538 8.726204 12.441094 6.559893 7.734970 27 C 4.976473 8.076622 11.085720 4.927063 6.716228 28 C 6.077493 10.003440 13.546878 7.484966 8.757183 29 C 6.293999 9.440132 12.307837 6.097678 7.868133 30 C 6.766618 10.329665 13.491598 7.290768 8.821336 31 C 8.191202 11.720463 14.751662 8.516550 10.059390 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272553 3.896493 7.442484 2.595914 2.072904 34 H 3.416600 2.314489 6.347777 3.355846 2.059476 35 H 4.387106 4.941330 6.929477 2.535733 5.195846 36 H 4.784284 3.885968 5.443342 3.114814 5.176260 37 H 3.821654 4.587194 7.067395 3.851740 5.940212 38 H 5.206640 4.606651 6.390866 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869986 3.462482 6.119774 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183107 6.698337 44 H 8.006797 6.393881 7.112854 4.610724 3.131517 45 H 4.433281 8.694701 12.675489 7.051009 7.968201 46 H 4.908832 7.464013 10.167073 4.009240 6.076279 47 H 6.775795 10.857088 14.537808 8.520389 9.655065 48 H 7.117699 9.921647 12.430357 6.258119 8.184052 6 7 8 9 10 6 N 0.000000 7 N 5.090232 0.000000 8 N 6.964231 2.254399 0.000000 9 N 7.613546 10.703636 12.696951 0.000000 10 C 3.234835 2.975870 4.497713 10.392811 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588740 2.428883 3.608840 10.445504 1.547208 13 C 4.674939 3.425753 4.407558 11.835113 1.535057 14 C 3.025088 5.385344 7.024930 10.102402 2.553699 15 C 1.298968 4.888088 6.496036 8.873384 2.558503 16 C 5.524585 4.317595 4.691576 12.934757 2.577534 17 C 5.502848 3.704995 4.720978 12.228993 2.548756 18 C 1.377523 5.990196 7.759633 6.865595 4.443917 19 C 6.854944 5.239806 5.241082 14.231327 3.867771 20 C 6.838026 4.733847 5.264702 13.582219 3.844791 21 C 6.060432 2.199029 1.324460 12.290275 3.602469 22 C 2.315154 6.471045 7.945850 7.773983 4.816204 23 C 7.398527 5.388164 5.486579 14.502760 4.332895 24 C 2.454675 6.708619 8.609470 5.395591 5.555433 25 C 6.400045 1.323738 1.353564 11.740718 4.126173 26 C 3.744736 7.874821 9.663823 4.833288 6.839283 27 C 2.832084 6.534009 8.614521 4.833662 5.624622 28 C 4.879700 8.737868 10.593555 3.511325 7.940689 29 C 4.217399 7.546285 9.641874 3.511309 6.917349 30 C 5.073885 8.595372 10.588081 2.592014 7.979788 31 C 6.468531 9.728606 11.726585 1.163399 9.297898 32 H 3.329166 4.967445 6.097715 10.940797 2.143590 33 H 2.971094 2.732558 4.162030 9.472626 2.161034 34 H 4.073254 3.303456 3.919512 11.130268 2.194551 35 H 2.800211 5.292552 7.171690 9.324204 2.831203 36 H 4.064202 5.514765 6.981143 11.070522 2.769908 37 H 3.253511 6.388646 7.984477 10.137273 3.502509 38 H 3.791048 1.918970 4.050318 9.732387 1.934193 39 H 5.277272 3.548286 4.951696 11.529043 2.710643 40 H 7.586063 6.077389 5.799652 15.069928 4.730404 41 H 7.579706 5.307381 5.847977 13.991609 4.714263 42 H 6.414323 3.228223 2.153102 12.899543 4.011330 43 H 3.359212 7.329324 8.687060 7.745221 5.835015 44 H 7.101381 2.103291 2.150387 11.898631 4.960478 45 H 4.108446 8.273244 9.903786 5.634089 7.126636 46 H 2.452414 5.808137 7.969657 5.652280 4.850135 47 H 5.845861 9.678901 11.457207 3.494545 8.916810 48 H 4.846291 7.696558 9.852577 3.494774 7.247774 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587004 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582794 7.052456 5.333106 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711949 8.344802 6.612010 4.731268 27 C 5.224577 5.847229 7.072577 5.375662 4.124305 28 C 7.364727 7.843503 9.450380 7.687263 5.979220 29 C 6.587302 7.114780 8.343142 6.648654 5.509907 30 C 7.548364 8.024820 9.455168 7.708297 6.310055 31 C 8.922858 9.347715 10.754839 9.014318 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931636 6.400639 5.626444 43 H 4.948404 5.464099 7.199069 5.798118 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359034 6.879072 8.609553 6.922017 4.861909 46 H 4.573182 5.258310 6.231644 4.612131 3.718026 47 H 8.303658 8.740481 10.432159 8.663679 6.875380 48 H 7.050528 7.552801 8.594988 6.975280 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299013 6.832944 4.530033 4.985246 22 C 6.664059 7.300776 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174915 25 C 4.906907 4.337297 7.253850 5.578287 5.069973 26 C 9.134339 9.162819 2.510949 10.499932 10.528427 27 C 8.129780 7.592932 2.482733 9.429858 8.963023 28 C 10.331748 10.158939 3.780363 11.689535 11.537149 29 C 9.451423 8.762187 3.762700 10.734368 10.121741 30 C 10.479805 9.985239 4.273612 11.801959 11.358466 31 C 11.825693 11.203400 5.702207 13.133291 12.566737 32 H 2.738178 3.859479 4.307831 3.970261 4.827056 33 H 4.139902 4.491909 3.634726 5.471532 5.748345 34 H 2.893779 4.122798 4.799493 4.169900 5.117261 35 H 4.547220 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023046 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699276 4.790499 7.109229 4.386670 5.355545 43 H 7.582529 8.339969 2.220425 8.924874 9.593253 44 H 5.794321 4.888787 7.956046 6.362380 5.528000 45 H 9.254834 9.552130 2.745106 10.623694 10.892631 46 H 7.371374 6.637297 2.671093 8.625682 7.994829 47 H 11.260847 11.187179 4.655543 12.627793 12.564470 48 H 9.793127 8.846770 4.630079 11.020847 10.172425 21 22 23 24 25 21 C 0.000000 22 C 6.881907 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827617 2.538461 9.809947 0.000000 25 C 2.090980 7.665363 5.625299 7.948192 0.000000 26 C 8.869140 3.026384 11.110374 1.403718 9.062877 27 C 7.996330 3.776908 9.773103 1.403218 7.763340 28 C 9.908416 4.409872 12.216131 2.425840 9.888831 29 C 9.132411 4.958867 11.008130 2.426748 8.707890 30 C 10.032663 5.218558 12.175432 2.803577 9.731570 31 C 11.259260 6.623473 13.446251 4.232192 10.808404 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826937 6.131359 4.664273 3.871316 34 H 2.646437 4.615836 5.108658 6.064874 4.137499 35 H 6.403970 4.873248 5.722726 4.902776 6.523930 36 H 6.147267 5.781240 4.315747 6.398495 6.582058 37 H 7.005553 4.632299 5.935098 5.352403 7.591964 38 H 3.674878 5.668581 5.125128 5.630427 3.138569 39 H 4.680239 7.284716 3.372950 7.430686 4.273569 40 H 5.044404 8.517359 2.162736 9.989482 6.329240 41 H 5.767356 9.439580 2.145524 9.847001 5.532919 42 H 1.081130 6.952302 5.157142 8.219129 3.150568 43 H 7.618050 1.080610 9.826927 2.948440 8.470735 44 H 3.136696 8.482502 6.216929 8.509211 1.081487 45 H 9.018272 2.729622 11.352684 2.165551 9.438730 46 H 7.395807 4.042901 8.870588 2.147512 7.057141 47 H 10.758836 5.069039 13.205103 3.408739 10.799471 48 H 9.461185 5.900689 11.162481 3.409931 8.811394 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143535 8.076900 7.522891 8.394713 33 H 5.737285 4.985699 6.842650 6.223809 7.057529 34 H 7.087444 6.531976 8.309356 7.839581 8.647164 35 H 6.243202 4.689264 7.183879 5.876905 7.031760 36 H 7.694168 6.366671 8.754323 7.608190 8.721875 37 H 6.515633 5.540867 7.612559 6.793034 7.738458 38 H 6.950314 5.295614 7.808292 6.372799 7.561277 39 H 8.816592 7.037914 9.704905 8.114782 9.397447 40 H 11.155677 10.252742 12.394144 11.584672 12.596348 41 H 11.226106 9.504228 12.161906 10.585113 11.875158 42 H 9.192567 8.547969 10.312001 9.739890 10.566382 43 H 2.918971 4.322936 4.254899 5.323126 5.299480 44 H 9.622556 8.174537 10.336519 8.997601 10.053732 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375631 3.252961 0.000000 34 H 10.008978 2.605515 1.778923 0.000000 35 H 8.273442 3.059628 4.266718 4.747886 0.000000 36 H 10.001518 2.495852 4.718873 4.526875 1.776025 37 H 9.047409 2.476030 4.855839 4.878031 1.774296 38 H 8.729639 4.034592 2.598106 3.460081 3.490687 39 H 10.546901 4.319927 4.529530 4.581903 3.540352 40 H 13.954415 4.494531 6.149403 4.651210 6.434442 41 H 13.020484 5.807069 6.601174 6.116757 5.550740 42 H 11.839097 4.907537 3.584445 2.546366 6.838151 43 H 6.633716 5.144526 4.666048 5.396514 5.930007 44 H 11.033601 6.968098 4.765887 5.189772 7.119254 45 H 4.581220 6.840288 5.920917 7.093378 6.713311 46 H 4.596591 5.578245 4.518469 6.038746 3.823315 47 H 2.676191 8.953781 7.720539 9.141074 8.206121 48 H 2.676153 8.052313 6.726646 8.371789 6.088284 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174314 4.711905 2.413978 0.000000 40 H 4.929040 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348149 4.682228 43 H 6.816210 5.593054 6.662763 8.345201 9.357188 44 H 7.267649 8.338407 3.663386 4.659115 7.148415 45 H 8.007979 6.736573 7.464773 9.317935 11.190507 46 H 5.532255 4.920578 4.403364 6.025981 9.500971 47 H 9.741789 8.530475 8.831870 10.759922 13.294366 48 H 7.851327 7.199968 6.471339 8.093526 11.928974 41 42 43 44 45 41 H 0.000000 42 H 6.227502 0.000000 43 H 10.484702 7.616174 0.000000 44 H 5.801613 4.167719 9.289879 0.000000 45 H 11.662314 9.219386 2.255156 10.080914 0.000000 46 H 8.488825 8.010624 4.795828 7.443616 4.298394 47 H 13.211273 11.115131 4.702439 11.253957 2.452105 48 H 10.531209 10.157175 6.345178 8.983203 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710413034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3400 709. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2346 2216. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 -0.000001589 -0.000001048 2 9 -0.000000044 -0.000000396 -0.000000417 3 9 -0.000000409 0.000001971 -0.000000075 4 8 -0.000000064 0.000000802 0.000000324 5 7 0.000000282 -0.000000184 0.000001532 6 7 -0.000000188 -0.000000444 -0.000000597 7 7 0.000000521 0.000000510 0.000001577 8 7 0.000000756 -0.000000108 0.000002482 9 7 0.000000016 -0.000000591 0.000000100 10 6 -0.000000066 0.000000272 0.000000023 11 6 -0.000000209 0.000000000 -0.000000763 12 6 0.000000298 -0.000000483 0.000000564 13 6 -0.000000163 0.000000764 0.000000017 14 6 -0.000000484 0.000000689 -0.000001313 15 6 -0.000000014 -0.000000533 -0.000000866 16 6 -0.000000108 0.000000404 -0.000000237 17 6 -0.000000202 0.000001564 0.000000247 18 6 -0.000000044 -0.000001032 -0.000000826 19 6 -0.000000189 0.000000776 -0.000000216 20 6 -0.000000315 0.000001997 0.000000154 21 6 0.000000423 -0.000000174 0.000001732 22 6 0.000000084 -0.000001758 -0.000000877 23 6 -0.000000319 0.000001572 -0.000000020 24 6 0.000000059 -0.000000953 -0.000000537 25 6 0.000000441 0.000000601 0.000002467 26 6 0.000000102 -0.000001577 -0.000000657 27 6 -0.000000072 -0.000000239 -0.000000286 28 6 0.000000102 -0.000001527 -0.000000370 29 6 -0.000000127 -0.000000129 -0.000000203 30 6 -0.000000054 -0.000000800 -0.000000179 31 6 0.000000467 -0.000000474 -0.000000234 32 1 -0.000000211 -0.000000314 -0.000001038 33 1 0.000000302 -0.000000634 0.000000640 34 1 0.000000248 -0.000000818 0.000000353 35 1 -0.000000494 0.000000995 -0.000001092 36 1 -0.000000561 0.000001090 -0.000001330 37 1 -0.000000606 0.000000455 -0.000001910 38 1 0.000000064 0.000000889 0.000000882 39 1 -0.000000252 0.000001872 0.000000363 40 1 -0.000000203 0.000000464 -0.000000418 41 1 -0.000000407 0.000002617 0.000000321 42 1 0.000000606 -0.000000775 0.000001486 43 1 0.000000178 -0.000002332 -0.000001001 44 1 0.000000621 0.000000937 0.000002869 45 1 0.000000160 -0.000002137 -0.000000885 46 1 -0.000000093 0.000000250 -0.000000200 47 1 0.000000232 -0.000001944 -0.000000594 48 1 -0.000000041 0.000000457 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002869 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000044 Search for a local minimum. Step number 126 out of a maximum of 288 All quantities 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= -8.64D-12 DEPred=-2.60D-11 R= 3.32D-01 Trust test= 3.32D-01 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.95991215D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56451 0.43549 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 -0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 -0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 0.00000 2.95215 R17 2.92380 0.00000 -0.00000 0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 -0.00000 0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 -0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 -0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 -0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 -0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 -0.00000 0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 -0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 -0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 -0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 -0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 -0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 0.00000 -0.00000 1.86957 A3 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 -0.00000 -0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 -0.00000 0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 -0.00000 0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 0.00000 1.93151 A12 1.91931 -0.00000 -0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 -0.00000 0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 -0.00000 -0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 -0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 -0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 -0.00000 0.00000 -0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 -0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 -0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 -0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 -0.00000 0.00000 1.90543 A27 2.14799 0.00000 -0.00000 0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 -0.00000 0.00000 2.02909 A30 1.92604 0.00000 -0.00000 0.00000 0.00000 1.92604 A31 1.93093 0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 0.00000 0.00000 -0.00000 0.00000 1.91991 A33 1.89927 -0.00000 -0.00000 0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 -0.00000 0.00000 0.00000 1.89053 A36 1.98159 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.281309D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595300 2.560096 2 9 0 -3.572668 -1.272265 1.666709 3 9 0 -6.950205 -1.307318 -1.571080 4 8 0 -0.926175 0.488297 -1.189486 5 7 0 -2.337249 2.045229 0.855975 6 7 0 1.552299 -0.731094 0.280553 7 7 0 -2.056189 2.825219 -0.211334 8 7 0 -3.813793 3.660734 0.926672 9 7 0 8.536341 1.812197 -1.368966 10 6 0 -1.598769 -0.113587 -0.111399 11 6 0 -0.842049 -1.436829 0.230528 12 6 0 -1.565815 0.843140 1.104101 13 6 0 -3.049142 -0.441381 -0.492668 14 6 0 -0.675951 -2.318590 -1.010148 15 6 0 0.497082 -1.198519 0.876665 16 6 0 -3.964459 -0.998948 0.401757 17 6 0 -3.519975 -0.193042 -1.784363 18 6 0 2.634597 -0.650793 1.128934 19 6 0 -5.275868 -1.299034 0.071117 20 6 0 -4.827796 -0.476983 -2.166574 21 6 0 -3.386780 2.555505 1.518554 22 6 0 2.388948 -1.078346 2.411132 23 6 0 -5.685239 -1.026158 -1.225831 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971907 3.777371 -0.126779 26 6 0 5.071600 -0.109649 1.399202 27 6 0 3.974884 0.359386 -0.700583 28 6 0 6.261742 0.388743 0.895848 29 6 0 5.160123 0.859847 -1.215763 30 6 0 6.313202 0.878168 -0.418292 31 6 0 7.538599 1.392805 -0.942213 32 1 0 -1.464039 -1.965965 0.958893 33 1 0 -0.528807 1.131597 1.293865 34 1 0 -1.974408 0.369029 1.996214 35 1 0 -0.042105 -1.822154 -1.746425 36 1 0 -1.646865 -2.529386 -1.465649 37 1 0 -0.212385 -3.269212 -0.733925 38 1 0 -1.187108 1.430092 -1.201670 39 1 0 -2.826933 0.228621 -2.503488 40 1 0 -5.949624 -1.729874 0.802053 41 1 0 -5.179902 -0.279685 -3.172799 42 1 0 -3.793326 2.101901 2.411754 43 1 0 3.058310 -1.114283 3.258707 44 1 0 -3.024277 4.579919 -0.849821 45 1 0 5.054318 -0.489602 2.415238 46 1 0 3.078628 0.343114 -1.310272 47 1 0 7.153820 0.399585 1.512876 48 1 0 5.198827 1.237908 -2.231893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076674 3.631710 6.197542 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129018 4.813279 7 N 5.930675 4.755641 6.548141 2.773972 1.351491 8 N 7.158653 4.994024 6.384151 4.783391 2.189757 9 N 9.352238 12.859134 15.798903 9.556366 11.101334 10 C 3.861742 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673145 2.969668 6.385352 2.407405 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916892 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023241 4.307640 16 C 5.231484 1.352148 3.591915 3.738332 3.481543 17 C 6.260152 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261436 9.979455 4.399056 5.662358 19 C 6.538939 2.333992 2.345268 4.868624 4.520572 20 C 7.406452 4.111189 2.355565 4.136317 4.658345 21 C 5.961500 3.835143 6.096329 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138955 5.874706 23 C 7.499629 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641536 11.139099 5.197339 6.619295 25 C 7.073808 5.392248 6.615657 4.016513 2.090195 26 C 4.702538 8.726203 12.441092 6.559889 7.734962 27 C 4.976474 8.076627 11.085722 4.927070 6.716246 28 C 6.077493 10.003439 13.546877 7.484963 8.757178 29 C 6.294000 9.440137 12.307838 6.097684 7.868151 30 C 6.766619 10.329667 13.491598 7.290769 8.821343 31 C 8.191203 11.720466 14.751663 8.516552 10.059398 32 H 2.768309 2.329923 6.077219 3.305788 4.106430 33 H 3.272549 3.896493 7.442484 2.595914 2.072904 34 H 3.416597 2.314489 6.347777 3.355846 2.059476 35 H 4.387107 4.941329 6.929476 2.535733 5.195846 36 H 4.784286 3.885967 5.443342 3.114814 5.176260 37 H 3.821657 4.587194 7.067395 3.851740 5.940212 38 H 5.206637 4.606651 6.390865 0.977350 2.436210 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451323 42 H 5.869983 3.462481 6.119773 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183106 6.698334 44 H 8.006793 6.393881 7.112853 4.610724 3.131517 45 H 4.433281 8.694697 12.675487 7.051001 7.968183 46 H 4.908832 7.464021 10.167076 4.009253 6.076310 47 H 6.775795 10.857085 14.537806 8.520384 9.655053 48 H 7.117699 9.921654 12.430359 6.258129 8.184079 6 7 8 9 10 6 N 0.000000 7 N 5.090235 0.000000 8 N 6.964234 2.254399 0.000000 9 N 7.613546 10.703645 12.696962 0.000000 10 C 3.234836 2.975870 4.497713 10.392813 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588743 2.428883 3.608840 10.445510 1.547208 13 C 4.674940 3.425753 4.407558 11.835115 1.535057 14 C 3.025086 5.385344 7.024930 10.102399 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524586 4.317595 4.691575 12.934759 2.577534 17 C 5.502848 3.704995 4.720977 12.228994 2.548756 18 C 1.377523 5.990196 7.759634 6.865595 4.443917 19 C 6.854945 5.239806 5.241081 14.231328 3.867771 20 C 6.838027 4.733847 5.264701 13.582219 3.844791 21 C 6.060435 2.199029 1.324460 12.290285 3.602469 22 C 2.315154 6.471043 7.945848 7.773983 4.816203 23 C 7.398527 5.388164 5.486578 14.502761 4.332895 24 C 2.454675 6.708623 8.609473 5.395591 5.555434 25 C 6.400048 1.323738 1.353564 11.740729 4.126173 26 C 3.744737 7.874812 9.663813 4.833288 6.839280 27 C 2.832083 6.534029 8.614543 4.833662 5.624628 28 C 4.879701 8.737863 10.593549 3.511325 7.940687 29 C 4.217398 7.546305 9.641896 3.511309 6.917355 30 C 5.073885 8.595379 10.588089 2.592014 7.979789 31 C 6.468531 9.728615 11.726595 1.163399 9.297900 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971097 2.732558 4.162030 9.472634 2.161034 34 H 4.073257 3.303456 3.919512 11.130274 2.194551 35 H 2.800210 5.292552 7.171690 9.324201 2.831203 36 H 4.064201 5.514766 6.981143 11.070519 2.769908 37 H 3.253509 6.388646 7.984477 10.137268 3.502509 38 H 3.791050 1.918970 4.050318 9.732392 1.934193 39 H 5.277272 3.548286 4.951696 11.529043 2.710643 40 H 7.586064 6.077389 5.799651 15.069929 4.730404 41 H 7.579706 5.307380 5.847976 13.991609 4.714263 42 H 6.414326 3.228223 2.153102 12.899553 4.011330 43 H 3.359212 7.329321 8.687057 7.745222 5.835013 44 H 7.101383 2.103291 2.150387 11.898643 4.960478 45 H 4.108448 8.273224 9.903763 5.634089 7.126629 46 H 2.452413 5.808171 7.969692 5.652281 4.850146 47 H 5.845862 9.678888 11.457193 3.494545 8.916806 48 H 4.846290 7.696589 9.852611 3.494774 7.247782 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439587 22 C 3.914446 4.587002 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582796 7.052457 5.333104 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172394 6.711942 8.344800 6.612014 4.731268 27 C 5.224576 5.847243 7.072581 5.375653 4.124304 28 C 7.364727 7.843500 9.450378 7.687266 5.979220 29 C 6.587301 7.114793 8.343146 6.648646 5.509907 30 C 7.548363 8.024825 9.455170 7.708295 6.310055 31 C 8.922858 9.347720 10.754840 9.014315 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223274 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931636 6.400639 5.626444 43 H 4.948403 5.464097 7.199068 5.798119 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359036 6.879058 8.609548 6.922026 4.861910 46 H 4.573180 5.258334 6.231652 4.612115 3.718025 47 H 8.303659 8.740473 10.432156 8.663685 6.875381 48 H 7.050527 7.552820 8.594994 6.975267 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832945 4.530032 4.985246 22 C 6.664059 7.300776 1.373746 8.017093 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274905 9.174915 25 C 4.906907 4.337296 7.253851 5.578286 5.069972 26 C 9.134337 9.162817 2.510949 10.499930 10.528425 27 C 8.129784 7.592935 2.482733 9.429861 8.963025 28 C 10.331747 10.158937 3.780363 11.689534 11.537147 29 C 9.451427 8.762190 3.762700 10.734371 10.121743 30 C 10.479807 9.985240 4.273612 11.801960 11.358466 31 C 11.825695 11.203400 5.702207 13.133293 12.566737 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139902 4.491908 3.634728 5.471532 5.748345 34 H 2.893780 4.122798 4.799494 4.169900 5.117261 35 H 4.547220 3.840707 4.099330 5.565014 4.988872 36 H 3.346742 3.011415 5.347139 4.128568 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699276 4.790499 7.109230 4.386669 5.355544 43 H 7.582529 8.339968 2.220425 8.924874 9.593252 44 H 5.794320 4.888787 7.956047 6.362379 5.527999 45 H 9.254830 9.552126 2.745107 10.623692 10.892628 46 H 7.371380 6.637303 2.671093 8.625687 7.994833 47 H 11.260844 11.187176 4.655543 12.627791 12.564468 48 H 9.793133 8.846775 4.630079 11.020851 10.172428 21 22 23 24 25 21 C 0.000000 22 C 6.881905 0.000000 23 C 5.063879 8.855661 0.000000 24 C 7.827621 2.538461 9.809947 0.000000 25 C 2.090980 7.665361 5.625298 7.948195 0.000000 26 C 8.869131 3.026384 11.110372 1.403718 9.062867 27 C 7.996350 3.776909 9.773105 1.403218 7.763361 28 C 9.908410 4.409872 12.216129 2.425840 9.888824 29 C 9.132431 4.958867 11.008132 2.426748 8.707912 30 C 10.032671 5.218559 12.175433 2.803578 9.731578 31 C 11.259269 6.623474 13.446252 4.232193 10.808414 32 H 4.945082 4.212170 4.845078 5.688501 6.036411 33 H 3.200939 3.826935 6.131359 4.664276 3.871316 34 H 2.646437 4.615835 5.108658 6.064876 4.137499 35 H 6.403970 4.873249 5.722725 4.902775 6.523931 36 H 6.147266 5.781241 4.315746 6.398494 6.582058 37 H 7.005553 4.632301 5.935098 5.352401 7.591964 38 H 3.674878 5.668579 5.125127 5.630428 3.138569 39 H 4.680239 7.284715 3.372950 7.430686 4.273568 40 H 5.044404 8.517360 2.162736 9.989483 6.329239 41 H 5.767355 9.439579 2.145524 9.847001 5.532918 42 H 1.081130 6.952301 5.157142 8.219132 3.150568 43 H 7.618048 1.080610 9.826927 2.948441 8.470732 44 H 3.136696 8.482499 6.216928 8.509215 1.081487 45 H 9.018252 2.729621 11.352681 2.165551 9.438708 46 H 7.395839 4.042902 8.870592 2.147512 7.057177 47 H 10.758823 5.069038 13.205101 3.408739 10.799456 48 H 9.461214 5.900690 11.162484 3.409931 8.811429 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737277 4.985716 6.842646 6.223825 7.057535 34 H 7.087439 6.531989 8.309353 7.839593 8.647169 35 H 6.243206 4.689254 7.183882 5.876896 7.031757 36 H 7.694172 6.366663 8.754326 7.608182 8.721872 37 H 6.515640 5.540853 7.612563 6.793021 7.738454 38 H 6.950307 5.295627 7.808288 6.372811 7.561280 39 H 8.816589 7.037917 9.704902 8.114785 9.397447 40 H 11.155676 10.252745 12.394144 11.584675 12.596350 41 H 11.226104 9.504229 12.161904 10.585114 11.875158 42 H 9.192558 8.547987 10.311996 9.739908 10.566390 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622546 8.174560 10.336511 8.997625 10.053741 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375638 3.252961 0.000000 34 H 10.008984 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526874 1.776025 37 H 9.047405 2.476030 4.855840 4.878031 1.774296 38 H 8.729643 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319927 4.529529 4.581903 3.540352 40 H 13.954416 4.494531 6.149403 4.651210 6.434441 41 H 13.020484 5.807070 6.601174 6.116757 5.550740 42 H 11.839106 4.907536 3.584445 2.546366 6.838151 43 H 6.633717 5.144526 4.666046 5.396513 5.930008 44 H 11.033612 6.968098 4.765887 5.189772 7.119255 45 H 4.581221 6.840290 5.920900 7.093365 6.713320 46 H 4.596591 5.578242 4.518497 6.038766 3.823296 47 H 2.676191 8.953783 7.720529 9.141066 8.206126 48 H 2.676153 8.052311 6.726668 8.371807 6.088270 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929039 6.135528 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410176 7.181037 4.505611 5.348149 4.682227 43 H 6.816211 5.593056 6.662761 8.345200 9.357188 44 H 7.267649 8.338407 3.663386 4.659115 7.148414 45 H 8.007988 6.736588 7.464761 9.317930 11.190504 46 H 5.532241 4.920553 4.403387 6.025987 9.500976 47 H 9.741794 8.530484 8.831862 10.759918 13.294364 48 H 7.851315 7.199949 6.471357 8.093531 11.928979 41 42 43 44 45 41 H 0.000000 42 H 6.227502 0.000000 43 H 10.484701 7.616172 0.000000 44 H 5.801612 4.167719 9.289876 0.000000 45 H 11.662311 9.219366 2.255153 10.080891 0.000000 46 H 8.488829 8.010653 4.795830 7.443654 4.298394 47 H 13.211270 11.115119 4.702439 11.253941 2.452105 48 H 10.531212 10.157203 6.345180 8.983241 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709489628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2025 888. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 1643 1448. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000034 -0.000001573 -0.000001051 2 9 -0.000000034 -0.000000397 -0.000000391 3 9 -0.000000373 0.000001978 -0.000000060 4 8 -0.000000091 0.000000837 0.000000313 5 7 0.000000408 -0.000000046 0.000001251 6 7 -0.000000032 -0.000000372 -0.000000678 7 7 0.000000356 0.000000404 0.000001850 8 7 0.000000570 0.000000132 0.000002463 9 7 0.000000136 -0.000000537 0.000000048 10 6 -0.000000045 0.000000343 0.000000060 11 6 -0.000000224 -0.000000001 -0.000000833 12 6 0.000000194 -0.000000337 0.000000593 13 6 -0.000000115 0.000000757 -0.000000006 14 6 -0.000000482 0.000000673 -0.000001322 15 6 -0.000000161 -0.000000608 -0.000000755 16 6 -0.000000143 0.000000376 -0.000000201 17 6 -0.000000255 0.000001565 0.000000186 18 6 0.000000023 -0.000001065 -0.000000657 19 6 -0.000000229 0.000000780 -0.000000259 20 6 -0.000000326 0.000001977 0.000000197 21 6 0.000000604 -0.000000439 0.000001781 22 6 0.000000071 -0.000001738 -0.000000970 23 6 -0.000000302 0.000001587 -0.000000051 24 6 0.000000024 -0.000000957 -0.000000561 25 6 0.000000660 0.000000461 0.000002347 26 6 0.000000084 -0.000001587 -0.000000690 27 6 -0.000000024 -0.000000224 -0.000000253 28 6 0.000000145 -0.000001483 -0.000000519 29 6 -0.000000006 -0.000000100 -0.000000121 30 6 0.000000080 -0.000000734 -0.000000248 31 6 0.000000043 -0.000000655 -0.000000052 32 1 -0.000000222 -0.000000324 -0.000001019 33 1 0.000000293 -0.000000666 0.000000635 34 1 0.000000258 -0.000000839 0.000000358 35 1 -0.000000488 0.000001006 -0.000001095 36 1 -0.000000570 0.000001092 -0.000001329 37 1 -0.000000601 0.000000447 -0.000001902 38 1 0.000000084 0.000000858 0.000000877 39 1 -0.000000247 0.000001865 0.000000370 40 1 -0.000000197 0.000000468 -0.000000412 41 1 -0.000000396 0.000002612 0.000000335 42 1 0.000000549 -0.000000785 0.000001560 43 1 0.000000138 -0.000002331 -0.000001046 44 1 0.000000590 0.000000975 0.000002863 45 1 0.000000175 -0.000002175 -0.000000893 46 1 -0.000000105 0.000000286 -0.000000198 47 1 0.000000213 -0.000001986 -0.000000609 48 1 -0.000000063 0.000000481 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002863 RMS 0.000000896 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 0.000000022 Search for a local minimum. Step number 127 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 4.55D-12 DEPred=-9.28D-12 R=-4.90D-01 Trust test=-4.90D-01 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-8.97143126D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.831259D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595303 2.560099 2 9 0 -3.572669 -1.272255 1.666716 3 9 0 -6.950207 -1.307322 -1.571071 4 8 0 -0.926174 0.488286 -1.189492 5 7 0 -2.337243 2.045233 0.855962 6 7 0 1.552297 -0.731093 0.280557 7 7 0 -2.056182 2.825216 -0.211351 8 7 0 -3.813785 3.660741 0.926650 9 7 0 8.536334 1.812215 -1.368958 10 6 0 -1.598768 -0.113590 -0.111400 11 6 0 -0.842050 -1.436832 0.230534 12 6 0 -1.565812 0.843144 1.104095 13 6 0 -3.049143 -0.441385 -0.492667 14 6 0 -0.675953 -2.318599 -1.010138 15 6 0 0.497081 -1.198520 0.876670 16 6 0 -3.964459 -0.998945 0.401762 17 6 0 -3.519976 -0.193052 -1.784363 18 6 0 2.634597 -0.650795 1.128936 19 6 0 -5.275869 -1.299031 0.071125 20 6 0 -4.827797 -0.476994 -2.166571 21 6 0 -3.386774 2.555514 1.518537 22 6 0 2.388950 -1.078350 2.411134 23 6 0 -5.685240 -1.026162 -1.225825 24 6 0 3.909276 -0.131163 0.612461 25 6 0 -2.971898 3.777371 -0.126802 26 6 0 5.071611 -0.109695 1.399187 27 6 0 3.974868 0.359436 -0.700563 28 6 0 6.261751 0.388702 0.895835 29 6 0 5.160106 0.859903 -1.215741 30 6 0 6.313197 0.878177 -0.418287 31 6 0 7.538593 1.392819 -0.942207 32 1 0 -1.464041 -1.965963 0.958902 33 1 0 -0.528803 1.131600 1.293856 34 1 0 -1.974405 0.369039 1.996210 35 1 0 -0.042107 -1.822168 -1.746417 36 1 0 -1.646868 -2.529396 -1.465638 37 1 0 -0.212388 -3.269220 -0.733910 38 1 0 -1.187106 1.430082 -1.201681 39 1 0 -2.826933 0.228606 -2.503491 40 1 0 -5.949626 -1.729865 0.802064 41 1 0 -5.179903 -0.279702 -3.172798 42 1 0 -3.793321 2.101915 2.411740 43 1 0 3.058312 -1.114284 3.258708 44 1 0 -3.024267 4.579915 -0.849848 45 1 0 5.054341 -0.489692 2.415207 46 1 0 3.078603 0.343200 -1.310238 47 1 0 7.153840 0.399506 1.512848 48 1 0 5.198800 1.238003 -2.231857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610429 4.273331 6.297522 0.000000 5 N 5.076683 3.631711 6.197544 2.932419 0.000000 6 N 2.562273 5.336625 8.720844 3.129017 4.813273 7 N 5.930683 4.755643 6.548144 2.773972 1.351490 8 N 7.158662 4.994024 6.384152 4.783390 2.189757 9 N 9.352237 12.859130 15.798902 9.556362 11.101317 10 C 3.861746 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369626 2.393664 3.840773 12 C 3.673153 2.969668 6.385352 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916996 14 C 3.916888 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231485 1.352149 3.591915 3.738332 3.481544 17 C 6.260154 3.616268 3.612973 2.746980 3.657880 18 C 2.537916 6.261435 9.979455 4.399057 5.662356 19 C 6.538940 2.333991 2.345268 4.868624 4.520574 20 C 7.406453 4.111189 2.355565 4.136316 4.658347 21 C 5.961509 3.835144 6.096330 4.202548 1.341979 22 C 1.712090 6.011045 10.155305 5.138959 5.874712 23 C 7.499630 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641534 11.139099 5.197338 6.619289 25 C 7.073816 5.392249 6.615660 4.016513 2.090195 26 C 4.702538 8.726208 12.441095 6.559899 7.734981 27 C 4.976473 8.076617 11.085718 4.927055 6.716207 28 C 6.077493 10.003442 13.546880 7.484970 8.757191 29 C 6.293999 9.440127 12.307834 6.097671 7.868113 30 C 6.766618 10.329664 13.491598 7.290766 8.821330 31 C 8.191202 11.720462 14.751662 8.516549 10.059383 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272558 3.896494 7.442484 2.595914 2.072904 34 H 3.416605 2.314489 6.347778 3.355846 2.059477 35 H 4.387105 4.941331 6.929477 2.535732 5.195846 36 H 4.784283 3.885969 5.443343 3.114813 5.176260 37 H 3.821651 4.587195 7.067395 3.851740 5.940212 38 H 5.206643 4.606651 6.390866 0.977350 2.436210 39 H 6.469806 4.494366 4.497763 2.325276 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225283 41 H 8.361934 5.195118 2.599135 4.755788 5.451325 42 H 5.869992 3.462481 6.119772 4.877827 2.131624 43 H 2.446470 6.821239 11.114606 6.183109 6.698340 44 H 8.006801 6.393882 7.112857 4.610724 3.131517 45 H 4.433281 8.694708 12.675491 7.051018 7.968225 46 H 4.908832 7.464005 10.167069 4.009224 6.076244 47 H 6.775795 10.857092 14.537811 8.520396 9.655080 48 H 7.117698 9.921640 12.430353 6.258108 8.184021 6 7 8 9 10 6 N 0.000000 7 N 5.090229 0.000000 8 N 6.964228 2.254399 0.000000 9 N 7.613547 10.703627 12.696941 0.000000 10 C 3.234834 2.975870 4.497713 10.392809 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588738 2.428883 3.608840 10.445498 1.547209 13 C 4.674938 3.425754 4.407558 11.835112 1.535057 14 C 3.025089 5.385344 7.024930 10.102406 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524584 4.317597 4.691576 12.934756 2.577534 17 C 5.502847 3.704996 4.720977 12.228993 2.548756 18 C 1.377523 5.990195 7.759632 6.865595 4.443917 19 C 6.854944 5.239808 5.241082 14.231326 3.867771 20 C 6.838026 4.733849 5.264701 13.582219 3.844791 21 C 6.060429 2.199029 1.324460 12.290266 3.602469 22 C 2.315154 6.471048 7.945854 7.773982 4.816205 23 C 7.398526 5.388166 5.486579 14.502760 4.332896 24 C 2.454675 6.708616 8.609467 5.395591 5.555433 25 C 6.400041 1.323738 1.353564 11.740707 4.126173 26 C 3.744735 7.874832 9.663837 4.833288 6.839287 27 C 2.832085 6.533986 8.614497 4.833662 5.624615 28 C 4.879700 8.737877 10.593566 3.511325 7.940692 29 C 4.217400 7.546262 9.641849 3.511309 6.917343 30 C 5.073885 8.595365 10.588073 2.592014 7.979786 31 C 6.468531 9.728598 11.726576 1.163399 9.297896 32 H 3.329166 4.967446 6.097715 10.940798 2.143590 33 H 2.971090 2.732558 4.162031 9.472620 2.161034 34 H 4.073252 3.303456 3.919512 11.130263 2.194551 35 H 2.800213 5.292552 7.171689 9.324209 2.831203 36 H 4.064203 5.514766 6.981143 11.070526 2.769908 37 H 3.253513 6.388646 7.984477 10.137278 3.502509 38 H 3.791046 1.918970 4.050318 9.732383 1.934193 39 H 5.277271 3.548288 4.951696 11.529042 2.710643 40 H 7.586063 6.077391 5.799652 15.069927 4.730404 41 H 7.579705 5.307383 5.847977 13.991609 4.714263 42 H 6.414321 3.228223 2.153102 12.899535 4.011330 43 H 3.359212 7.329327 8.687064 7.745220 5.835016 44 H 7.101377 2.103291 2.150387 11.898619 4.960478 45 H 4.108445 8.273268 9.903815 5.634089 7.126644 46 H 2.452417 5.808096 7.969615 5.652281 4.850121 47 H 5.845860 9.678917 11.457228 3.494545 8.916815 48 H 4.846292 7.696522 9.852539 3.494774 7.247764 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814344 4.491182 17 C 3.574644 3.638083 1.397080 3.633984 4.922276 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587007 6.197631 4.757830 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582792 7.052456 5.333107 3.584987 25 C 5.643744 3.478775 4.235295 6.573621 6.148192 26 C 6.172392 6.711957 8.344805 6.612004 4.731267 27 C 5.224579 5.847213 7.072571 5.375672 4.124305 28 C 7.364726 7.843509 9.450382 7.687259 5.979219 29 C 6.587304 7.114765 8.343137 6.648663 5.509908 30 C 7.548364 8.024815 9.455167 7.708300 6.310055 31 C 8.922859 9.347709 10.754837 9.014322 7.720507 32 H 1.094245 2.814697 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466707 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788215 3.750410 39 H 3.766740 3.870756 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626444 43 H 4.948404 5.464101 7.199070 5.798117 3.498729 44 H 6.490804 4.461888 5.034049 7.289017 6.983629 45 H 6.359032 6.879091 8.609559 6.922005 4.861908 46 H 4.573184 5.258283 6.231635 4.612150 3.718027 47 H 8.303657 8.740493 10.432164 8.663672 6.875380 48 H 7.050530 7.552778 8.594980 6.975295 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832944 4.530033 4.985246 22 C 6.664060 7.300777 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924213 7.806559 1.470228 9.274904 9.174915 25 C 4.906909 4.337298 7.253849 5.578289 5.069974 26 C 9.134342 9.162822 2.510949 10.499934 10.528429 27 C 8.129775 7.592928 2.482733 9.429854 8.963019 28 C 10.331750 10.158941 3.780362 11.689537 11.537151 29 C 9.451419 8.762183 3.762700 10.734364 10.121738 30 C 10.479804 9.985239 4.273612 11.801958 11.358466 31 C 11.825692 11.203399 5.702207 13.133290 12.566736 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634726 5.471532 5.748346 34 H 2.893780 4.122798 4.799492 4.169901 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492592 5.581312 38 H 4.023046 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699275 4.790498 7.109229 4.386669 5.355544 43 H 7.582530 8.339970 2.220425 8.924874 9.593253 44 H 5.794322 4.888789 7.956045 6.362382 5.528002 45 H 9.254839 9.552135 2.745106 10.623699 10.892635 46 H 7.371366 6.637289 2.671093 8.625676 7.994823 47 H 11.260851 11.187183 4.655543 12.627797 12.564474 48 H 9.793121 8.846763 4.630079 11.020842 10.172420 21 22 23 24 25 21 C 0.000000 22 C 6.881910 0.000000 23 C 5.063879 8.855661 0.000000 24 C 7.827615 2.538461 9.809947 0.000000 25 C 2.090980 7.665366 5.625301 7.948189 0.000000 26 C 8.869153 3.026384 11.110376 1.403718 9.062890 27 C 7.996309 3.776907 9.773100 1.403218 7.763314 28 C 9.908425 4.409872 12.216132 2.425840 9.888840 29 C 9.132389 4.958866 11.008127 2.426748 8.707864 30 C 10.032657 5.218558 12.175431 2.803577 9.731562 31 C 11.259252 6.623473 13.446251 4.232192 10.808395 32 H 4.945083 4.212170 4.845077 5.688501 6.036412 33 H 3.200939 3.826941 6.131360 4.664270 3.871316 34 H 2.646437 4.615839 5.108658 6.064872 4.137499 35 H 6.403969 4.873247 5.722726 4.902778 6.523930 36 H 6.147266 5.781239 4.315747 6.398496 6.582059 37 H 7.005553 4.632297 5.935099 5.352404 7.591964 38 H 3.674878 5.668584 5.125128 5.630426 3.138569 39 H 4.680239 7.284717 3.372950 7.430686 4.273570 40 H 5.044405 8.517360 2.162736 9.989481 6.329242 41 H 5.767355 9.439580 2.145524 9.847001 5.532921 42 H 1.081130 6.952306 5.157141 8.219127 3.150568 43 H 7.618054 1.080610 9.826927 2.948440 8.470738 44 H 3.136696 8.482505 6.216932 8.509208 1.081487 45 H 9.018299 2.729623 11.352687 2.165551 9.438758 46 H 7.395770 4.042900 8.870583 2.147512 7.057097 47 H 10.758854 5.069039 13.205106 3.408739 10.799490 48 H 9.461151 5.900688 11.162476 3.409931 8.811354 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143536 8.076899 7.522892 8.394714 33 H 5.737295 4.985680 6.842657 6.223791 7.057523 34 H 7.087452 6.531963 8.309361 7.839568 8.647160 35 H 6.243197 4.689275 7.183876 5.876916 7.031763 36 H 7.694163 6.366680 8.754319 7.608199 8.721877 37 H 6.515624 5.540882 7.612552 6.793048 7.738462 38 H 6.950321 5.295600 7.808298 6.372785 7.561273 39 H 8.816595 7.037909 9.704907 8.114778 9.397446 40 H 11.155679 10.252739 12.394146 11.584669 12.596348 41 H 11.226108 9.504225 12.161908 10.585110 11.875158 42 H 9.192579 8.547949 10.312010 9.739870 10.566376 43 H 2.918971 4.322934 4.254899 5.323124 5.299479 44 H 9.622570 8.174511 10.336528 8.997573 10.053723 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375625 3.252962 0.000000 34 H 10.008973 2.605516 1.778923 0.000000 35 H 8.273446 3.059628 4.266717 4.747886 0.000000 36 H 10.001522 2.495852 4.718873 4.526875 1.776026 37 H 9.047414 2.476030 4.855839 4.878031 1.774296 38 H 8.729635 4.034592 2.598107 3.460081 3.490686 39 H 10.546901 4.319926 4.529530 4.581903 3.540351 40 H 13.954414 4.494531 6.149403 4.651211 6.434442 41 H 13.020484 5.807069 6.601174 6.116758 5.550740 42 H 11.839090 4.907537 3.584446 2.546366 6.838151 43 H 6.633715 5.144525 4.666051 5.396516 5.930007 44 H 11.033590 6.968098 4.765887 5.189772 7.119254 45 H 4.581221 6.840285 5.920939 7.093395 6.713299 46 H 4.596591 5.578248 4.518436 6.038722 3.823337 47 H 2.676191 8.953780 7.720552 9.141084 8.206113 48 H 2.676153 8.052316 6.726620 8.371769 6.088301 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348148 4.682227 43 H 6.816209 5.593052 6.662765 8.345202 9.357189 44 H 7.267649 8.338407 3.663386 4.659117 7.148417 45 H 8.007968 6.736553 7.464788 9.317940 11.190511 46 H 5.532272 4.920606 4.403336 6.025972 9.500965 47 H 9.741782 8.530463 8.831881 10.759926 13.294369 48 H 7.851341 7.199991 6.471317 8.093519 11.928970 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484702 7.616178 0.000000 44 H 5.801615 4.167719 9.289882 0.000000 45 H 11.662317 9.219412 2.255159 10.080943 0.000000 46 H 8.488820 8.010590 4.795826 7.443570 4.298394 47 H 13.211276 11.115149 4.702440 11.253977 2.452106 48 H 10.531205 10.157144 6.345176 8.983160 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710523117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 967. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2298 1793. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000017 -0.000001613 -0.000001119 2 9 -0.000000013 -0.000000381 -0.000000440 3 9 -0.000000415 0.000001972 -0.000000075 4 8 -0.000000054 0.000000866 0.000000331 5 7 0.000000266 -0.000000263 0.000001518 6 7 -0.000000259 -0.000000491 -0.000000614 7 7 0.000000653 0.000000592 0.000001601 8 7 0.000000907 -0.000000053 0.000002538 9 7 0.000000127 -0.000000547 0.000000052 10 6 -0.000000091 0.000000296 0.000000013 11 6 -0.000000181 0.000000011 -0.000000700 12 6 0.000000314 -0.000000543 0.000000514 13 6 -0.000000183 0.000000763 0.000000061 14 6 -0.000000473 0.000000693 -0.000001292 15 6 -0.000000030 -0.000000530 -0.000000863 16 6 -0.000000103 0.000000411 -0.000000231 17 6 -0.000000206 0.000001568 0.000000243 18 6 -0.000000050 -0.000001051 -0.000000841 19 6 -0.000000177 0.000000780 -0.000000219 20 6 -0.000000319 0.000001998 0.000000140 21 6 0.000000332 -0.000000126 0.000001698 22 6 0.000000066 -0.000001743 -0.000000804 23 6 -0.000000326 0.000001565 -0.000000020 24 6 0.000000059 -0.000000941 -0.000000555 25 6 0.000000238 0.000000504 0.000002417 26 6 0.000000225 -0.000001567 -0.000000638 27 6 -0.000000020 -0.000000180 -0.000000383 28 6 0.000000150 -0.000001408 -0.000000664 29 6 0.000000136 -0.000000120 -0.000000048 30 6 0.000000134 -0.000000729 -0.000000252 31 6 -0.000000107 -0.000000710 0.000000017 32 1 -0.000000212 -0.000000313 -0.000001040 33 1 0.000000306 -0.000000633 0.000000633 34 1 0.000000233 -0.000000826 0.000000361 35 1 -0.000000501 0.000000990 -0.000001087 36 1 -0.000000557 0.000001083 -0.000001340 37 1 -0.000000613 0.000000456 -0.000001917 38 1 0.000000074 0.000000885 0.000000886 39 1 -0.000000254 0.000001873 0.000000363 40 1 -0.000000201 0.000000465 -0.000000417 41 1 -0.000000406 0.000002617 0.000000320 42 1 0.000000608 -0.000000781 0.000001481 43 1 0.000000203 -0.000002329 -0.000000975 44 1 0.000000636 0.000000919 0.000002886 45 1 0.000000138 -0.000002138 -0.000000848 46 1 -0.000000119 0.000000238 -0.000000200 47 1 0.000000166 -0.000001957 -0.000000593 48 1 -0.000000083 0.000000428 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002886 RMS 0.000000897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000052 Search for a local minimum. Step number 128 out of a maximum of 288 All quantities 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= -7.28D-12 DEPred=-6.83D-12 R= 1.07D+00 Trust test= 1.07D+00 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-4.48837272D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00001 0.00001 3.12069 D3 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D4 3.13417 -0.00000 0.00000 0.00001 0.00001 3.13417 D5 -2.80321 0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 -0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 -0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 -0.00000 0.00000 -0.00000 -0.00000 3.11056 D9 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 -0.00000 0.00000 0.00000 0.00000 -0.98617 D11 1.10083 0.00000 0.00000 0.00000 0.00000 1.10084 D12 -3.12433 -0.00000 0.00000 0.00000 0.00000 -3.12433 D13 2.11781 0.00000 0.00000 0.00000 0.00000 2.11781 D14 -2.07837 0.00000 0.00000 0.00000 0.00000 -2.07837 D15 -0.02035 0.00000 0.00000 0.00000 0.00000 -0.02035 D16 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D17 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D18 -3.11162 -0.00000 0.00000 -0.00000 -0.00000 -3.11163 D19 0.03714 0.00000 0.00000 -0.00000 -0.00000 0.03714 D20 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D21 -3.11986 -0.00000 0.00000 -0.00001 -0.00001 -3.11987 D22 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D23 -3.13388 0.00000 0.00000 -0.00000 -0.00000 -3.13389 D24 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D25 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D26 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D27 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D29 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D30 -0.92512 -0.00000 0.00000 -0.00000 -0.00000 -0.92512 D31 1.24543 -0.00000 0.00000 -0.00000 -0.00000 1.24543 D32 -2.98993 -0.00000 0.00000 -0.00000 -0.00000 -2.98994 D33 -2.99522 -0.00000 0.00000 -0.00000 -0.00000 -2.99523 D34 -0.82468 0.00000 0.00000 -0.00000 -0.00000 -0.82468 D35 1.22314 -0.00000 0.00000 -0.00000 -0.00000 1.22314 D36 1.17134 0.00000 0.00000 -0.00000 -0.00000 1.17134 D37 -2.94130 0.00000 0.00000 -0.00000 -0.00000 -2.94130 D38 -0.89348 0.00000 0.00000 -0.00000 -0.00000 -0.89348 D39 1.15900 0.00000 0.00000 0.00000 0.00000 1.15900 D40 -0.92547 -0.00000 0.00000 0.00000 0.00000 -0.92547 D41 -3.02598 -0.00000 0.00000 0.00000 0.00000 -3.02598 D42 -3.07281 0.00000 0.00000 0.00000 0.00000 -3.07281 D43 1.12590 0.00000 0.00000 0.00000 0.00000 1.12590 D44 -0.97461 0.00000 0.00000 0.00000 0.00000 -0.97461 D45 -0.96650 0.00000 0.00000 0.00000 0.00000 -0.96650 D46 -3.05097 0.00000 0.00000 0.00000 0.00000 -3.05097 D47 1.13171 0.00000 0.00000 0.00000 0.00000 1.13171 D48 -3.09828 0.00000 0.00000 0.00000 0.00000 -3.09827 D49 0.04798 0.00000 0.00000 0.00000 0.00000 0.04798 D50 1.12400 -0.00000 0.00000 -0.00000 -0.00000 1.12400 D51 -2.01293 -0.00000 0.00000 -0.00000 -0.00000 -2.01293 D52 -0.98887 0.00000 0.00000 0.00000 0.00000 -0.98887 D53 2.15738 0.00000 0.00000 -0.00000 -0.00000 2.15738 D54 1.12337 -0.00000 0.00000 0.00000 0.00000 1.12337 D55 -0.97954 -0.00000 0.00000 0.00000 0.00000 -0.97954 D56 -3.06759 -0.00000 0.00000 0.00000 0.00000 -3.06759 D57 -1.07617 0.00000 0.00000 0.00000 0.00000 -1.07617 D58 3.10410 0.00000 0.00000 0.00000 0.00000 3.10410 D59 1.01605 0.00000 0.00000 0.00000 0.00000 1.01605 D60 -3.12209 -0.00000 0.00000 0.00000 0.00000 -3.12209 D61 1.05818 -0.00000 0.00000 0.00000 0.00000 1.05818 D62 -1.02986 -0.00000 0.00000 0.00000 0.00000 -1.02986 D63 1.92776 -0.00000 0.00000 -0.00002 -0.00002 1.92775 D64 -1.24531 -0.00000 0.00000 -0.00001 -0.00001 -1.24533 D65 -2.17288 -0.00000 0.00000 -0.00002 -0.00002 -2.17289 D66 0.93723 -0.00000 0.00000 -0.00001 -0.00001 0.93722 D67 -0.10992 -0.00000 0.00000 -0.00002 -0.00002 -0.10994 D68 3.00019 -0.00000 0.00000 -0.00001 -0.00001 3.00017 D69 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D70 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D71 3.13491 0.00000 0.00000 0.00000 0.00000 3.13491 D72 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D73 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D74 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00433 D76 -3.12887 -0.00000 0.00000 -0.00000 -0.00000 -3.12887 D77 -3.13788 -0.00000 0.00000 0.00000 0.00000 -3.13788 D78 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D79 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D80 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D81 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D82 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D83 3.13217 0.00000 0.00000 0.00000 0.00000 3.13217 D84 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0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.820795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763579 -1.595297 2.560091 2 9 0 -3.572667 -1.272274 1.666702 3 9 0 -6.950203 -1.307312 -1.571087 4 8 0 -0.926175 0.488308 -1.189481 5 7 0 -2.337254 2.045224 0.855988 6 7 0 1.552301 -0.731095 0.280548 7 7 0 -2.056197 2.825220 -0.211317 8 7 0 -3.813800 3.660727 0.926697 9 7 0 8.536348 1.812178 -1.368972 10 6 0 -1.598769 -0.113584 -0.111398 11 6 0 -0.842047 -1.436827 0.230522 12 6 0 -1.565817 0.843136 1.104108 13 6 0 -3.049142 -0.441378 -0.492670 14 6 0 -0.675949 -2.318581 -1.010159 15 6 0 0.497083 -1.198519 0.876660 16 6 0 -3.964458 -0.998951 0.401752 17 6 0 -3.519975 -0.193031 -1.784363 18 6 0 2.634598 -0.650792 1.128931 19 6 0 -5.275866 -1.299036 0.071110 20 6 0 -4.827795 -0.476972 -2.166576 21 6 0 -3.386785 2.555495 1.518572 22 6 0 2.388947 -1.078342 2.411130 23 6 0 -5.685238 -1.026153 -1.225836 24 6 0 3.909279 -0.131163 0.612456 25 6 0 -2.971918 3.777370 -0.126757 26 6 0 5.071589 -0.109602 1.399217 27 6 0 3.974900 0.359335 -0.700604 28 6 0 6.261732 0.388786 0.895862 29 6 0 5.160140 0.859791 -1.215784 30 6 0 6.313206 0.878158 -0.418297 31 6 0 7.538604 1.392790 -0.942219 32 1 0 -1.464037 -1.965967 0.958884 33 1 0 -0.528810 1.131594 1.293872 34 1 0 -1.974409 0.369019 1.996217 35 1 0 -0.042104 -1.822141 -1.746433 36 1 0 -1.646863 -2.529376 -1.465662 37 1 0 -0.212382 -3.269205 -0.733941 38 1 0 -1.187111 1.430103 -1.201660 39 1 0 -2.826933 0.228637 -2.503486 40 1 0 -5.949623 -1.729880 0.802043 41 1 0 -5.179902 -0.279668 -3.172800 42 1 0 -3.793328 2.101886 2.411770 43 1 0 3.058307 -1.114280 3.258705 44 1 0 -3.024291 4.579921 -0.849794 45 1 0 5.054295 -0.489511 2.415269 46 1 0 3.078654 0.343028 -1.310305 47 1 0 7.153800 0.399665 1.512904 48 1 0 5.198856 1.237812 -2.231930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439090 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610420 4.273330 6.297522 0.000000 5 N 5.076665 3.631708 6.197540 2.932418 0.000000 6 N 2.562273 5.336627 8.720846 3.129021 4.813285 7 N 5.930667 4.755638 6.548137 2.773971 1.351491 8 N 7.158643 4.994021 6.384149 4.783391 2.189757 9 N 9.352238 12.859138 15.798903 9.556369 11.101350 10 C 3.861738 2.898357 5.673934 1.406030 2.478235 11 C 2.833733 3.089656 6.369626 2.393665 3.840773 12 C 3.673136 2.969666 6.385351 2.407404 1.449722 13 C 5.018737 2.372205 4.138974 2.420093 2.916994 14 C 3.916895 4.080603 6.379936 2.823720 5.028443 15 C 1.749970 4.146381 7.839986 3.023241 4.307640 16 C 5.231481 1.352148 3.591915 3.738331 3.481541 17 C 6.260150 3.616268 3.612973 2.746981 3.657878 18 C 2.537917 6.261436 9.979455 4.399055 5.662359 19 C 6.538937 2.333992 2.345268 4.868624 4.520570 20 C 7.406450 4.111189 2.355565 4.136317 4.658344 21 C 5.961490 3.835142 6.096329 4.202549 1.341979 22 C 1.712090 6.011042 10.155304 5.138952 5.874700 23 C 7.499628 3.590308 1.341039 4.994356 4.997634 24 C 3.978994 7.641537 11.139099 5.197339 6.619301 25 C 7.073799 5.392244 6.615651 4.016513 2.090194 26 C 4.702538 8.726197 12.441089 6.559880 7.734942 27 C 4.976474 8.076636 11.085726 4.927085 6.716285 28 C 6.077493 10.003435 13.546875 7.484956 8.757165 29 C 6.294000 9.440146 12.307842 6.097698 7.868190 30 C 6.766619 10.329670 13.491599 7.290772 8.821355 31 C 8.191203 11.720469 14.751663 8.516555 10.059413 32 H 2.768309 2.329922 6.077220 3.305788 4.106428 33 H 3.272540 3.896492 7.442483 2.595912 2.072904 34 H 3.416588 2.314488 6.347777 3.355846 2.059476 35 H 4.387110 4.941328 6.929476 2.535735 5.195847 36 H 4.784289 3.885966 5.443342 3.114816 5.176260 37 H 3.821664 4.587193 7.067395 3.851742 5.940212 38 H 5.206631 4.606650 6.390865 0.977350 2.436210 39 H 6.469801 4.494366 4.497763 2.325278 3.850434 40 H 6.940888 2.570400 2.609880 5.841366 5.225278 41 H 8.361931 5.195118 2.599136 4.755789 5.451322 42 H 5.869971 3.462481 6.119775 4.877829 2.131624 43 H 2.446470 6.821236 11.114605 6.183102 6.698328 44 H 8.006784 6.393877 7.112845 4.610724 3.131517 45 H 4.433281 8.694686 12.675481 7.050985 7.968139 46 H 4.908833 7.464037 10.167084 4.009284 6.076377 47 H 6.775795 10.857078 14.537802 8.520372 9.655025 48 H 7.117700 9.921667 12.430366 6.258151 8.184137 6 7 8 9 10 6 N 0.000000 7 N 5.090242 0.000000 8 N 6.964240 2.254399 0.000000 9 N 7.613546 10.703664 12.696984 0.000000 10 C 3.234839 2.975869 4.497714 10.392817 0.000000 11 C 2.496690 4.453586 5.941467 10.053294 1.562213 12 C 3.588748 2.428883 3.608839 10.445521 1.547208 13 C 4.674941 3.425750 4.407558 11.835117 1.535057 14 C 3.025084 5.385344 7.024931 10.102392 2.553700 15 C 1.298968 4.888089 6.496037 8.873384 2.558503 16 C 5.524587 4.317591 4.691573 12.934762 2.577534 17 C 5.502849 3.704991 4.720977 12.228996 2.548756 18 C 1.377523 5.990199 7.759634 6.865595 4.443917 19 C 6.854946 5.239801 5.241079 14.231330 3.867770 20 C 6.838028 4.733842 5.264701 13.582220 3.844791 21 C 6.060441 2.199030 1.324460 12.290302 3.602470 22 C 2.315154 6.471038 7.945840 7.773984 4.816200 23 C 7.398528 5.388159 5.486577 14.502762 4.332895 24 C 2.454675 6.708629 8.609479 5.395591 5.555436 25 C 6.400055 1.323738 1.353564 11.740752 4.126172 26 C 3.744739 7.874791 9.663788 4.833288 6.839273 27 C 2.832081 6.534074 8.614589 4.833661 5.624642 28 C 4.879702 8.737849 10.593531 3.511325 7.940682 29 C 4.217397 7.546349 9.641943 3.511309 6.917368 30 C 5.073885 8.595395 10.588105 2.592014 7.979793 31 C 6.468530 9.728632 11.726614 1.163399 9.297904 32 H 3.329166 4.967444 6.097714 10.940796 2.143591 33 H 2.971104 2.732558 4.162030 9.472646 2.161034 34 H 4.073261 3.303456 3.919512 11.130284 2.194551 35 H 2.800207 5.292553 7.171692 9.324194 2.831204 36 H 4.064198 5.514765 6.981143 11.070512 2.769908 37 H 3.253505 6.388646 7.984478 10.137258 3.502509 38 H 3.791054 1.918969 4.050319 9.732401 1.934193 39 H 5.277274 3.548283 4.951697 11.529045 2.710643 40 H 7.586065 6.077384 5.799648 15.069931 4.730403 41 H 7.579706 5.307376 5.847976 13.991609 4.714263 42 H 6.414330 3.228223 2.153102 12.899568 4.011331 43 H 3.359212 7.329316 8.687048 7.745224 5.835010 44 H 7.101391 2.103291 2.150387 11.898668 4.960477 45 H 4.108451 8.273180 9.903709 5.634088 7.126615 46 H 2.452409 5.808248 7.969770 5.652280 4.850171 47 H 5.845863 9.678858 11.457155 3.494545 8.916796 48 H 4.846288 7.696657 9.852685 3.494774 7.247802 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104845 1.395951 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834031 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439587 22 C 3.914446 4.586997 6.197628 4.757835 2.438891 23 C 5.074064 5.088468 2.797945 5.177824 6.532327 24 C 4.942240 5.582800 7.052458 5.333103 3.584987 25 C 5.643744 3.478775 4.235290 6.573621 6.148193 26 C 6.172396 6.711927 8.344794 6.612025 4.731270 27 C 5.224574 5.847272 7.072591 5.375635 4.124303 28 C 7.364728 7.843489 9.450374 7.687273 5.979221 29 C 6.587299 7.114821 8.343156 6.648629 5.509906 30 C 7.548363 8.024834 9.455172 7.708290 6.310055 31 C 8.922857 9.347730 10.754843 9.014309 7.720507 32 H 1.094245 2.814695 2.635136 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829550 4.236449 3.133506 35 H 2.167193 4.189390 3.538462 1.091014 2.749589 36 H 2.172194 4.240768 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788217 3.750410 39 H 3.766742 3.870756 2.131121 3.653092 4.950883 40 H 5.147800 5.092092 3.427726 5.607342 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931638 6.400640 5.626443 43 H 4.948403 5.464091 7.199066 5.798121 3.498729 44 H 6.490804 4.461888 5.034044 7.289017 6.983630 45 H 6.359040 6.879025 8.609537 6.922048 4.861913 46 H 4.573175 5.258384 6.231669 4.612081 3.718023 47 H 8.303661 8.740452 10.432148 8.663699 6.875382 48 H 7.050523 7.552861 8.595009 6.975241 6.140497 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824631 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770289 4.299013 6.832945 4.530031 4.985246 22 C 6.664057 7.300774 1.373746 8.017092 8.567287 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924215 7.806560 1.470229 9.274906 9.174915 25 C 4.906903 4.337292 7.253853 5.578281 5.069967 26 C 9.134332 9.162812 2.510950 10.499926 10.528421 27 C 8.129792 7.592943 2.482733 9.429868 8.963031 28 C 10.331743 10.158933 3.780363 11.689531 11.537144 29 C 9.451435 8.762198 3.762700 10.734377 10.121748 30 C 10.479809 9.985241 4.273612 11.801962 11.358467 31 C 11.825698 11.203402 5.702207 13.133294 12.566738 32 H 2.738179 3.859481 4.307832 3.970262 4.827057 33 H 4.139901 4.491908 3.634729 5.471531 5.748345 34 H 2.893779 4.122798 4.799494 4.169900 5.117261 35 H 4.547219 3.840707 4.099330 5.565013 4.988873 36 H 3.346741 3.011416 5.347139 4.128567 3.849932 37 H 4.530113 4.637500 4.293212 5.492590 5.581313 38 H 4.023044 2.901096 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401658 1.084156 42 H 3.699277 4.790501 7.109229 4.386671 5.355547 43 H 7.582527 8.339966 2.220426 8.924872 9.593250 44 H 5.794315 4.888782 7.956050 6.362373 5.527993 45 H 9.254820 9.552117 2.745108 10.623684 10.892621 46 H 7.371395 6.637318 2.671093 8.625699 7.994844 47 H 11.260837 11.187168 4.655543 12.627785 12.564461 48 H 9.793146 8.846787 4.630078 11.020862 10.172438 21 22 23 24 25 21 C 0.000000 22 C 6.881897 0.000000 23 C 5.063879 8.855659 0.000000 24 C 7.827626 2.538462 9.809948 0.000000 25 C 2.090980 7.665355 5.625292 7.948203 0.000000 26 C 8.869108 3.026383 11.110369 1.403718 9.062844 27 C 7.996390 3.776910 9.773111 1.403218 7.763410 28 C 9.908394 4.409871 12.216126 2.425840 9.888808 29 C 9.132472 4.958869 11.008138 2.426748 8.707962 30 C 10.032684 5.218560 12.175434 2.803578 9.731596 31 C 11.259285 6.623475 13.446253 4.232192 10.808435 32 H 4.945082 4.212171 4.845079 5.688501 6.036410 33 H 3.200938 3.826929 6.131358 4.664281 3.871316 34 H 2.646437 4.615829 5.108658 6.064880 4.137499 35 H 6.403971 4.873251 5.722725 4.902773 6.523932 36 H 6.147267 5.781243 4.315746 6.398493 6.582057 37 H 7.005553 4.632307 5.935098 5.352399 7.591964 38 H 3.674879 5.668574 5.125127 5.630431 3.138569 39 H 4.680241 7.284713 3.372951 7.430686 4.273566 40 H 5.044402 8.517359 2.162736 9.989483 6.329234 41 H 5.767356 9.439578 2.145524 9.847001 5.532914 42 H 1.081130 6.952292 5.157144 8.219136 3.150568 43 H 7.618039 1.080610 9.826925 2.948442 8.470726 44 H 3.136696 8.482494 6.216922 8.509223 1.081487 45 H 9.018202 2.729620 11.352674 2.165551 9.438658 46 H 7.395908 4.042904 8.870602 2.147512 7.057259 47 H 10.758790 5.069038 13.205095 3.408739 10.799423 48 H 9.461278 5.900692 11.162493 3.409931 8.811506 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452757 1.428615 32 H 6.808406 6.143531 8.076902 7.522886 8.394713 33 H 5.737258 4.985752 6.842634 6.223858 7.057545 34 H 7.087424 6.532014 8.309344 7.839617 8.647177 35 H 6.243217 4.689234 7.183889 5.876877 7.031751 36 H 7.694182 6.366646 8.754333 7.608165 8.721867 37 H 6.515659 5.540825 7.612576 6.792994 7.738447 38 H 6.950293 5.295654 7.808278 6.372837 7.561287 39 H 8.816583 7.037925 9.704898 8.114793 9.397448 40 H 11.155672 10.252751 12.394141 11.584682 12.596351 41 H 11.226100 9.504234 12.161901 10.585119 11.875158 42 H 9.192535 8.548024 10.311979 9.739945 10.566401 43 H 2.918969 4.322940 4.254899 5.323130 5.299483 44 H 9.622523 8.174611 10.336496 8.997678 10.053760 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410811 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795050 0.000000 33 H 8.375649 3.252961 0.000000 34 H 10.008993 2.605514 1.778923 0.000000 35 H 8.273432 3.059628 4.266719 4.747886 0.000000 36 H 10.001509 2.495852 4.718874 4.526874 1.776025 37 H 9.047396 2.476030 4.855841 4.878030 1.774296 38 H 8.729651 4.034592 2.598105 3.460081 3.490689 39 H 10.546903 4.319929 4.529529 4.581903 3.540352 40 H 13.954418 4.494531 6.149402 4.651210 6.434440 41 H 13.020484 5.807071 6.601173 6.116758 5.550740 42 H 11.839119 4.907535 3.584444 2.546365 6.838152 43 H 6.633719 5.144526 4.666040 5.396507 5.930010 44 H 11.033635 6.968096 4.765888 5.189771 7.119256 45 H 4.581220 6.840296 5.920860 7.093333 6.713341 46 H 4.596591 5.578237 4.518559 6.038809 3.823257 47 H 2.676191 8.953785 7.720504 9.141046 8.206140 48 H 2.676153 8.052307 6.726717 8.371843 6.088241 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994814 4.822069 0.000000 39 H 3.174315 4.711907 2.413977 0.000000 40 H 4.929038 6.135527 6.056553 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410177 7.181037 4.505612 5.348152 4.682228 43 H 6.816214 5.593061 6.662756 8.345198 9.357187 44 H 7.267647 8.338407 3.663386 4.659111 7.148407 45 H 8.008008 6.736625 7.464734 9.317921 11.190497 46 H 5.532210 4.920502 4.403440 6.026003 9.500986 47 H 9.741807 8.530508 8.831843 10.759910 13.294358 48 H 7.851289 7.199907 6.471399 8.093544 11.928988 41 42 43 44 45 41 H 0.000000 42 H 6.227505 0.000000 43 H 10.484700 7.616162 0.000000 44 H 5.801605 4.167719 9.289870 0.000000 45 H 11.662305 9.219316 2.255147 10.080840 0.000000 46 H 8.488838 8.010715 4.795834 7.443740 4.298394 47 H 13.211265 11.115085 4.702437 11.253906 2.452105 48 H 10.531220 10.157260 6.345184 8.983325 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743430 0.0623743 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709504182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 822 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1407 335. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001509 -0.000000958 2 9 -0.000000084 -0.000000424 -0.000000360 3 9 -0.000000350 0.000001978 -0.000000056 4 8 -0.000000062 0.000000712 0.000000277 5 7 0.000000619 -0.000000009 0.000001212 6 7 0.000000086 -0.000000265 -0.000000687 7 7 -0.000000033 0.000000215 0.000001940 8 7 0.000000289 0.000000174 0.000002153 9 7 0.000000173 -0.000000506 0.000000036 10 6 0.000000047 0.000000301 0.000000073 11 6 -0.000000259 -0.000000026 -0.000000919 12 6 0.000000137 -0.000000163 0.000000710 13 6 -0.000000075 0.000000735 -0.000000061 14 6 -0.000000515 0.000000674 -0.000001340 15 6 -0.000000213 -0.000000628 -0.000000733 16 6 -0.000000176 0.000000345 -0.000000179 17 6 -0.000000289 0.000001556 0.000000128 18 6 0.000000077 -0.000001041 -0.000000530 19 6 -0.000000257 0.000000775 -0.000000263 20 6 -0.000000331 0.000001967 0.000000243 21 6 0.000000836 -0.000000574 0.000001821 22 6 0.000000083 -0.000001773 -0.000001123 23 6 -0.000000280 0.000001610 -0.000000073 24 6 -0.000000042 -0.000000987 -0.000000567 25 6 0.000000998 0.000000716 0.000002507 26 6 0.000000040 -0.000001601 -0.000000680 27 6 -0.000000044 -0.000000242 -0.000000208 28 6 0.000000142 -0.000001537 -0.000000441 29 6 -0.000000099 -0.000000079 -0.000000154 30 6 0.000000106 -0.000000708 -0.000000270 31 6 0.000000090 -0.000000655 -0.000000084 32 1 -0.000000238 -0.000000322 -0.000001023 33 1 0.000000280 -0.000000682 0.000000649 34 1 0.000000282 -0.000000833 0.000000356 35 1 -0.000000457 0.000001023 -0.000001132 36 1 -0.000000583 0.000001108 -0.000001313 37 1 -0.000000588 0.000000450 -0.000001889 38 1 0.000000067 0.000000859 0.000000865 39 1 -0.000000243 0.000001857 0.000000379 40 1 -0.000000202 0.000000468 -0.000000412 41 1 -0.000000393 0.000002609 0.000000348 42 1 0.000000513 -0.000000810 0.000001635 43 1 0.000000103 -0.000002342 -0.000001098 44 1 0.000000561 0.000000988 0.000002854 45 1 0.000000188 -0.000002201 -0.000000922 46 1 -0.000000097 0.000000303 -0.000000192 47 1 0.000000223 -0.000002001 -0.000000604 48 1 -0.000000061 0.000000496 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002854 RMS 0.000000902 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 0.000000068 Search for a local minimum. Step number 129 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 4.27D-11 DEPred=-2.82D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-8.44832979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43625 0.56375 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 -0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 -0.00000 0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 -0.00000 0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 -0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 -0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 -0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 -0.00000 0.00000 2.69969 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 -0.00000 -0.00000 0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 -0.00000 0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 -0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 -0.00000 0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 -0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 0.00000 1.92548 A15 1.94227 -0.00000 -0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 -0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 -0.00000 0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 -0.00000 0.00000 0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 -0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 -0.00000 0.00000 -0.00000 1.89632 A25 1.94563 0.00000 -0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 -0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 -0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 -0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 -0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 -0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 -0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 -0.00000 0.00000 1.98159 A37 2.10868 0.00000 -0.00000 0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 -0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 0.00000 0.00000 -0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 -0.00000 0.00000 2.07766 A47 2.20547 0.00000 -0.00000 0.00000 -0.00000 2.20547 A48 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 A49 2.11041 -0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 -0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.283713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595300 2.560096 2 9 0 -3.572669 -1.272264 1.666710 3 9 0 -6.950205 -1.307318 -1.571079 4 8 0 -0.926174 0.488296 -1.189486 5 7 0 -2.337248 2.045229 0.855974 6 7 0 1.552298 -0.731094 0.280553 7 7 0 -2.056188 2.825218 -0.211336 8 7 0 -3.813792 3.660735 0.926669 9 7 0 8.536340 1.812199 -1.368965 10 6 0 -1.598769 -0.113588 -0.111399 11 6 0 -0.842049 -1.436830 0.230529 12 6 0 -1.565814 0.843140 1.104101 13 6 0 -3.049142 -0.441382 -0.492668 14 6 0 -0.675951 -2.318591 -1.010147 15 6 0 0.497082 -1.198519 0.876666 16 6 0 -3.964459 -0.998948 0.401757 17 6 0 -3.519975 -0.193043 -1.784363 18 6 0 2.634597 -0.650794 1.128934 19 6 0 -5.275868 -1.299033 0.071118 20 6 0 -4.827796 -0.476984 -2.166573 21 6 0 -3.386780 2.555506 1.518552 22 6 0 2.388949 -1.078347 2.411133 23 6 0 -5.685239 -1.026159 -1.225830 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971906 3.777371 -0.126782 26 6 0 5.071602 -0.109655 1.399200 27 6 0 3.974882 0.359392 -0.700581 28 6 0 6.261743 0.388738 0.895846 29 6 0 5.160120 0.859854 -1.215760 30 6 0 6.313201 0.878169 -0.418292 31 6 0 7.538597 1.392806 -0.942213 32 1 0 -1.464039 -1.965965 0.958895 33 1 0 -0.528807 1.131598 1.293864 34 1 0 -1.974408 0.369031 1.996214 35 1 0 -0.042106 -1.822156 -1.746424 36 1 0 -1.646866 -2.529387 -1.465648 37 1 0 -0.212385 -3.269213 -0.733923 38 1 0 -1.187108 1.430091 -1.201671 39 1 0 -2.826932 0.228620 -2.503488 40 1 0 -5.949624 -1.729873 0.802054 41 1 0 -5.179902 -0.279687 -3.172799 42 1 0 -3.793326 2.101902 2.411752 43 1 0 3.058310 -1.114283 3.258707 44 1 0 -3.024276 4.579918 -0.849824 45 1 0 5.054321 -0.489614 2.415234 46 1 0 3.078625 0.343125 -1.310267 47 1 0 7.153823 0.399575 1.512872 48 1 0 5.198824 1.237920 -2.231889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610425 4.273331 6.297522 0.000000 5 N 5.076675 3.631710 6.197542 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129018 4.813278 7 N 5.930676 4.755642 6.548142 2.773972 1.351491 8 N 7.158654 4.994024 6.384150 4.783390 2.189757 9 N 9.352238 12.859133 15.798902 9.556365 11.101332 10 C 3.861742 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673146 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916995 14 C 3.916891 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231484 1.352149 3.591915 3.738332 3.481543 17 C 6.260152 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261436 9.979455 4.399056 5.662358 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406452 4.111189 2.355565 4.136317 4.658345 21 C 5.961502 3.835143 6.096329 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138956 5.874707 23 C 7.499629 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641536 11.139099 5.197338 6.619295 25 C 7.073809 5.392248 6.615657 4.016513 2.090195 26 C 4.702538 8.726204 12.441093 6.559890 7.734965 27 C 4.976474 8.076626 11.085721 4.927068 6.716241 28 C 6.077493 10.003440 13.546878 7.484964 8.757180 29 C 6.294000 9.440136 12.307837 6.097682 7.868146 30 C 6.766619 10.329667 13.491598 7.290768 8.821341 31 C 8.191202 11.720465 14.751662 8.516551 10.059396 32 H 2.768309 2.329923 6.077219 3.305788 4.106430 33 H 3.272550 3.896493 7.442484 2.595914 2.072904 34 H 3.416598 2.314489 6.347777 3.355846 2.059476 35 H 4.387107 4.941329 6.929476 2.535733 5.195846 36 H 4.784285 3.885967 5.443342 3.114814 5.176260 37 H 3.821656 4.587194 7.067395 3.851741 5.940212 38 H 5.206638 4.606651 6.390866 0.977350 2.436210 39 H 6.469804 4.494366 4.497763 2.325277 3.850434 40 H 6.940890 2.570400 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451323 42 H 5.869984 3.462481 6.119772 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183106 6.698335 44 H 8.006794 6.393881 7.112853 4.610724 3.131517 45 H 4.433281 8.694699 12.675487 7.051003 7.968188 46 H 4.908832 7.464019 10.167075 4.009249 6.076302 47 H 6.775795 10.857086 14.537807 8.520385 9.655056 48 H 7.117699 9.921652 12.430358 6.258126 8.184071 6 7 8 9 10 6 N 0.000000 7 N 5.090234 0.000000 8 N 6.964234 2.254399 0.000000 9 N 7.613546 10.703642 12.696960 0.000000 10 C 3.234836 2.975870 4.497713 10.392812 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588742 2.428883 3.608840 10.445509 1.547208 13 C 4.674940 3.425753 4.407558 11.835114 1.535057 14 C 3.025087 5.385344 7.024930 10.102400 2.553699 15 C 1.298968 4.888088 6.496036 8.873384 2.558503 16 C 5.524586 4.317595 4.691575 12.934758 2.577534 17 C 5.502848 3.704995 4.720977 12.228994 2.548756 18 C 1.377523 5.990196 7.759634 6.865595 4.443917 19 C 6.854945 5.239806 5.241081 14.231327 3.867771 20 C 6.838026 4.733847 5.264700 13.582219 3.844791 21 C 6.060435 2.199029 1.324460 12.290282 3.602469 22 C 2.315154 6.471043 7.945849 7.773983 4.816203 23 C 7.398527 5.388164 5.486578 14.502760 4.332895 24 C 2.454675 6.708622 8.609473 5.395591 5.555434 25 C 6.400047 1.323738 1.353564 11.740726 4.126173 26 C 3.744737 7.874814 9.663817 4.833288 6.839281 27 C 2.832083 6.534024 8.614537 4.833661 5.624627 28 C 4.879701 8.737864 10.593551 3.511325 7.940687 29 C 4.217398 7.546299 9.641890 3.511309 6.917354 30 C 5.073885 8.595377 10.588087 2.592014 7.979789 31 C 6.468530 9.728612 11.726593 1.163399 9.297899 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971097 2.732558 4.162030 9.472632 2.161034 34 H 4.073256 3.303456 3.919512 11.130273 2.194551 35 H 2.800210 5.292552 7.171690 9.324202 2.831203 36 H 4.064201 5.514766 6.981143 11.070519 2.769908 37 H 3.253509 6.388646 7.984477 10.137269 3.502509 38 H 3.791049 1.918970 4.050318 9.732390 1.934193 39 H 5.277272 3.548286 4.951695 11.529043 2.710643 40 H 7.586064 6.077389 5.799651 15.069929 4.730404 41 H 7.579705 5.307381 5.847975 13.991608 4.714263 42 H 6.414325 3.228223 2.153102 12.899551 4.011330 43 H 3.359212 7.329322 8.687058 7.745221 5.835014 44 H 7.101382 2.103291 2.150387 11.898639 4.960478 45 H 4.108447 8.273229 9.903770 5.634089 7.126631 46 H 2.452413 5.808162 7.969682 5.652280 4.850143 47 H 5.845861 9.678891 11.457197 3.494545 8.916807 48 H 4.846290 7.696580 9.852602 3.494774 7.247780 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439587 22 C 3.914446 4.587003 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582796 7.052456 5.333105 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172394 6.711944 8.344800 6.612013 4.731268 27 C 5.224576 5.847239 7.072580 5.375655 4.124305 28 C 7.364727 7.843501 9.450379 7.687265 5.979220 29 C 6.587302 7.114790 8.343145 6.648648 5.509907 30 C 7.548363 8.024824 9.455169 7.708295 6.310055 31 C 8.922858 9.347719 10.754839 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626444 43 H 4.948404 5.464098 7.199068 5.798118 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359036 6.879063 8.609549 6.922024 4.861910 46 H 4.573180 5.258328 6.231649 4.612120 3.718025 47 H 8.303659 8.740476 10.432157 8.663683 6.875381 48 H 7.050527 7.552815 8.594992 6.975271 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832945 4.530032 4.985245 22 C 6.664059 7.300776 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274905 9.174915 25 C 4.906907 4.337296 7.253850 5.578287 5.069972 26 C 9.134338 9.162817 2.510949 10.499931 10.528426 27 C 8.129783 7.592934 2.482733 9.429860 8.963024 28 C 10.331747 10.158937 3.780363 11.689534 11.537147 29 C 9.451426 8.762189 3.762700 10.734370 10.121742 30 C 10.479807 9.985239 4.273612 11.801960 11.358466 31 C 11.825694 11.203400 5.702207 13.133292 12.566736 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139902 4.491908 3.634728 5.471532 5.748345 34 H 2.893780 4.122798 4.799494 4.169900 5.117261 35 H 4.547220 3.840707 4.099330 5.565014 4.988872 36 H 3.346742 3.011415 5.347139 4.128568 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023046 2.901097 4.936317 5.077999 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699275 4.790498 7.109230 4.386668 5.355543 43 H 7.582529 8.339969 2.220425 8.924874 9.593252 44 H 5.794321 4.888787 7.956047 6.362379 5.527999 45 H 9.254831 9.552127 2.745107 10.623693 10.892629 46 H 7.371378 6.637301 2.671093 8.625686 7.994832 47 H 11.260845 11.187176 4.655543 12.627792 12.564468 48 H 9.793131 8.846773 4.630079 11.020850 10.172427 21 22 23 24 25 21 C 0.000000 22 C 6.881906 0.000000 23 C 5.063878 8.855661 0.000000 24 C 7.827620 2.538461 9.809947 0.000000 25 C 2.090980 7.665362 5.625298 7.948195 0.000000 26 C 8.869134 3.026384 11.110373 1.403718 9.062870 27 C 7.996345 3.776909 9.773104 1.403218 7.763355 28 C 9.908413 4.409872 12.216130 2.425840 9.888826 29 C 9.132426 4.958867 11.008132 2.426748 8.707906 30 C 10.032669 5.218559 12.175432 2.803578 9.731576 31 C 11.259267 6.623474 13.446251 4.232192 10.808411 32 H 4.945082 4.212170 4.845078 5.688501 6.036411 33 H 3.200939 3.826936 6.131359 4.664275 3.871316 34 H 2.646437 4.615836 5.108658 6.064876 4.137499 35 H 6.403970 4.873248 5.722725 4.902775 6.523931 36 H 6.147266 5.781241 4.315746 6.398494 6.582058 37 H 7.005553 4.632301 5.935098 5.352402 7.591964 38 H 3.674878 5.668579 5.125128 5.630428 3.138569 39 H 4.680239 7.284715 3.372950 7.430686 4.273568 40 H 5.044403 8.517360 2.162736 9.989482 6.329240 41 H 5.767354 9.439579 2.145524 9.847000 5.532918 42 H 1.081130 6.952302 5.157141 8.219132 3.150568 43 H 7.618049 1.080610 9.826927 2.948441 8.470733 44 H 3.136696 8.482500 6.216929 8.509214 1.081487 45 H 9.018258 2.729622 11.352682 2.165551 9.438714 46 H 7.395830 4.042902 8.870591 2.147512 7.057167 47 H 10.758827 5.069038 13.205102 3.408739 10.799461 48 H 9.461207 5.900690 11.162483 3.409931 8.811420 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522890 8.394713 33 H 5.737280 4.985712 6.842647 6.223821 7.057533 34 H 7.087441 6.531986 8.309355 7.839590 8.647168 35 H 6.243205 4.689257 7.183881 5.876899 7.031757 36 H 7.694171 6.366665 8.754325 7.608184 8.721873 37 H 6.515639 5.540857 7.612562 6.793024 7.738455 38 H 6.950309 5.295623 7.808289 6.372807 7.561279 39 H 8.816589 7.037916 9.704903 8.114784 9.397447 40 H 11.155676 10.252744 12.394144 11.584675 12.596349 41 H 11.226104 9.504228 12.161904 10.585113 11.875158 42 H 9.192562 8.547983 10.311998 9.739904 10.566388 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622549 8.174554 10.336513 8.997618 10.053738 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410811 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252961 0.000000 34 H 10.008983 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526874 1.776025 37 H 9.047406 2.476030 4.855840 4.878031 1.774296 38 H 8.729641 4.034592 2.598106 3.460081 3.490687 39 H 10.546901 4.319927 4.529529 4.581903 3.540351 40 H 13.954416 4.494531 6.149403 4.651210 6.434441 41 H 13.020483 5.807070 6.601174 6.116757 5.550740 42 H 11.839104 4.907536 3.584446 2.546366 6.838151 43 H 6.633717 5.144526 4.666047 5.396513 5.930008 44 H 11.033608 6.968098 4.765887 5.189772 7.119255 45 H 4.581220 6.840290 5.920905 7.093369 6.713317 46 H 4.596591 5.578243 4.518490 6.038760 3.823301 47 H 2.676191 8.953782 7.720532 9.141069 8.206124 48 H 2.676153 8.052312 6.726663 8.371802 6.088274 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822067 0.000000 39 H 3.174314 4.711906 2.413977 0.000000 40 H 4.929039 6.135528 6.056555 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410176 7.181037 4.505611 5.348148 4.682227 43 H 6.816211 5.593056 6.662761 8.345200 9.357189 44 H 7.267649 8.338407 3.663386 4.659115 7.148414 45 H 8.007985 6.736584 7.464764 9.317932 11.190505 46 H 5.532245 4.920560 4.403381 6.025985 9.500974 47 H 9.741792 8.530482 8.831864 10.759919 13.294365 48 H 7.851318 7.199954 6.471352 8.093529 11.928977 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484701 7.616173 0.000000 44 H 5.801612 4.167719 9.289877 0.000000 45 H 11.662312 9.219372 2.255154 10.080897 0.000000 46 H 8.488828 8.010645 4.795829 7.443643 4.298394 47 H 13.211271 11.115123 4.702439 11.253945 2.452105 48 H 10.531211 10.157196 6.345179 8.983230 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709895365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 4.90D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1406 795. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 -0.000001583 -0.000001049 2 9 -0.000000044 -0.000000395 -0.000000412 3 9 -0.000000412 0.000001970 -0.000000074 4 8 -0.000000082 0.000000822 0.000000326 5 7 0.000000287 -0.000000072 0.000001415 6 7 -0.000000143 -0.000000417 -0.000000645 7 7 0.000000449 0.000000447 0.000001707 8 7 0.000000627 -0.000000021 0.000002542 9 7 0.000000080 -0.000000564 0.000000072 10 6 -0.000000085 0.000000306 0.000000046 11 6 -0.000000225 0.000000000 -0.000000804 12 6 0.000000256 -0.000000425 0.000000577 13 6 -0.000000161 0.000000754 -0.000000006 14 6 -0.000000483 0.000000685 -0.000001322 15 6 -0.000000047 -0.000000559 -0.000000816 16 6 -0.000000094 0.000000408 -0.000000246 17 6 -0.000000193 0.000001562 0.000000265 18 6 -0.000000039 -0.000001049 -0.000000772 19 6 -0.000000201 0.000000774 -0.000000219 20 6 -0.000000310 0.000001996 0.000000159 21 6 0.000000538 -0.000000326 0.000001755 22 6 0.000000070 -0.000001762 -0.000000883 23 6 -0.000000315 0.000001574 -0.000000023 24 6 0.000000061 -0.000000950 -0.000000539 25 6 0.000000602 0.000000526 0.000002360 26 6 0.000000124 -0.000001579 -0.000000651 27 6 -0.000000055 -0.000000223 -0.000000307 28 6 0.000000119 -0.000001483 -0.000000494 29 6 -0.000000010 -0.000000114 -0.000000136 30 6 0.000000054 -0.000000748 -0.000000231 31 6 0.000000184 -0.000000594 -0.000000113 32 1 -0.000000214 -0.000000319 -0.000001028 33 1 0.000000295 -0.000000647 0.000000640 34 1 0.000000259 -0.000000821 0.000000347 35 1 -0.000000494 0.000000996 -0.000001089 36 1 -0.000000559 0.000001092 -0.000001326 37 1 -0.000000603 0.000000450 -0.000001906 38 1 0.000000080 0.000000870 0.000000876 39 1 -0.000000258 0.000001865 0.000000365 40 1 -0.000000204 0.000000465 -0.000000416 41 1 -0.000000407 0.000002614 0.000000321 42 1 0.000000585 -0.000000765 0.000001499 43 1 0.000000166 -0.000002332 -0.000001018 44 1 0.000000600 0.000000971 0.000002856 45 1 0.000000161 -0.000002160 -0.000000889 46 1 -0.000000110 0.000000266 -0.000000196 47 1 0.000000213 -0.000001972 -0.000000597 48 1 -0.000000066 0.000000467 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002856 RMS 0.000000895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000016 Search for a local minimum. Step number 130 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -5.78D-11 DEPred=-3.28D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.23852753D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 0.00000 0.00000 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0.00000 1.13171 D48 -3.09828 0.00000 0.00000 0.00000 0.00000 -3.09827 D49 0.04798 0.00000 0.00000 0.00000 0.00000 0.04798 D50 1.12400 -0.00000 0.00000 0.00000 0.00000 1.12400 D51 -2.01293 -0.00000 0.00000 0.00000 0.00000 -2.01293 D52 -0.98887 0.00000 0.00000 0.00000 0.00000 -0.98887 D53 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 D54 1.12337 -0.00000 0.00000 0.00000 0.00000 1.12337 D55 -0.97954 -0.00000 0.00000 0.00000 0.00000 -0.97954 D56 -3.06759 -0.00000 0.00000 0.00000 0.00000 -3.06759 D57 -1.07617 0.00000 0.00000 0.00000 0.00000 -1.07617 D58 3.10410 0.00000 0.00000 0.00000 0.00000 3.10410 D59 1.01605 0.00000 0.00000 0.00000 0.00000 1.01605 D60 -3.12209 0.00000 0.00000 0.00000 0.00000 -3.12209 D61 1.05818 0.00000 0.00000 0.00000 0.00000 1.05818 D62 -1.02986 0.00000 0.00000 0.00000 0.00000 -1.02986 D63 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92775 D64 -1.24532 -0.00000 0.00000 -0.00000 -0.00000 -1.24532 D65 -2.17288 -0.00000 0.00000 -0.00000 -0.00000 -2.17289 D66 0.93723 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0.00000 -0.00000 -0.00000 -0.00792 D85 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D86 -3.13714 -0.00000 0.00000 -0.00000 -0.00000 -3.13714 D87 3.13896 0.00000 0.00000 0.00000 0.00000 3.13897 D88 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D89 -3.06419 -0.00000 0.00000 -0.00001 -0.00001 -3.06421 D90 0.07826 -0.00000 0.00000 -0.00001 -0.00001 0.07824 D91 0.08097 -0.00000 0.00000 -0.00001 -0.00001 0.08095 D92 -3.05977 -0.00000 0.00000 -0.00001 -0.00001 -3.05978 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D95 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00235 0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D101 -3.13727 -0.00000 0.00000 -0.00000 -0.00000 -3.13727 D102 0.00979 -0.00000 0.00000 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0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.256612D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595298 2.560095 2 9 0 -3.572668 -1.272267 1.666707 3 9 0 -6.950204 -1.307317 -1.571082 4 8 0 -0.926175 0.488300 -1.189485 5 7 0 -2.337251 2.045228 0.855979 6 7 0 1.552299 -0.731093 0.280552 7 7 0 -2.056193 2.825219 -0.211330 8 7 0 -3.813797 3.660731 0.926679 9 7 0 8.536344 1.812190 -1.368968 10 6 0 -1.598769 -0.113586 -0.111398 11 6 0 -0.842048 -1.436828 0.230527 12 6 0 -1.565816 0.843139 1.104103 13 6 0 -3.049142 -0.441380 -0.492669 14 6 0 -0.675950 -2.318587 -1.010151 15 6 0 0.497082 -1.198518 0.876664 16 6 0 -3.964459 -0.998949 0.401755 17 6 0 -3.519975 -0.193039 -1.784363 18 6 0 2.634598 -0.650792 1.128933 19 6 0 -5.275867 -1.299034 0.071115 20 6 0 -4.827796 -0.476981 -2.166575 21 6 0 -3.386782 2.555502 1.518559 22 6 0 2.388948 -1.078344 2.411132 23 6 0 -5.685238 -1.026158 -1.225833 24 6 0 3.909278 -0.131163 0.612458 25 6 0 -2.971912 3.777370 -0.126773 26 6 0 5.071598 -0.109639 1.399205 27 6 0 3.974888 0.359374 -0.700588 28 6 0 6.261740 0.388752 0.895851 29 6 0 5.160127 0.859834 -1.215768 30 6 0 6.313204 0.878164 -0.418293 31 6 0 7.538601 1.392800 -0.942215 32 1 0 -1.464038 -1.965965 0.958891 33 1 0 -0.528808 1.131598 1.293867 34 1 0 -1.974408 0.369027 1.996215 35 1 0 -0.042105 -1.822150 -1.746427 36 1 0 -1.646864 -2.529383 -1.465652 37 1 0 -0.212384 -3.269210 -0.733929 38 1 0 -1.187109 1.430095 -1.201668 39 1 0 -2.826932 0.228625 -2.503488 40 1 0 -5.949624 -1.729875 0.802050 41 1 0 -5.179902 -0.279682 -3.172800 42 1 0 -3.793327 2.101896 2.411759 43 1 0 3.058309 -1.114280 3.258707 44 1 0 -3.024283 4.579919 -0.849814 45 1 0 5.054314 -0.489582 2.415245 46 1 0 3.078634 0.343095 -1.310279 47 1 0 7.153816 0.399602 1.512882 48 1 0 5.198835 1.237886 -2.231902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610423 4.273331 6.297522 0.000000 5 N 5.076672 3.631709 6.197541 2.932419 0.000000 6 N 2.562273 5.336627 8.720845 3.129019 4.813281 7 N 5.930673 4.755640 6.548140 2.773972 1.351491 8 N 7.158650 4.994022 6.384150 4.783391 2.189757 9 N 9.352238 12.859136 15.798903 9.556367 11.101340 10 C 3.861740 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673142 2.969668 6.385352 2.407404 1.449722 13 C 5.018739 2.372205 4.138974 2.420093 2.916995 14 C 3.916893 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839986 3.023241 4.307640 16 C 5.231483 1.352148 3.591915 3.738331 3.481542 17 C 6.260151 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261436 9.979455 4.399056 5.662359 19 C 6.538939 2.333992 2.345268 4.868624 4.520572 20 C 7.406452 4.111189 2.355565 4.136317 4.658345 21 C 5.961497 3.835142 6.096329 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138955 5.874705 23 C 7.499629 3.590307 1.341039 4.994355 4.997636 24 C 3.978994 7.641537 11.139099 5.197339 6.619298 25 C 7.073805 5.392246 6.615655 4.016513 2.090194 26 C 4.702538 8.726202 12.441092 6.559888 7.734959 27 C 4.976474 8.076630 11.085723 4.927074 6.716256 28 C 6.077493 10.003439 13.546877 7.484962 8.757177 29 C 6.294000 9.440140 12.307839 6.097688 7.868162 30 C 6.766619 10.329668 13.491599 7.290770 8.821348 31 C 8.191203 11.720467 14.751663 8.516554 10.059404 32 H 2.768309 2.329923 6.077219 3.305788 4.106429 33 H 3.272546 3.896493 7.442484 2.595913 2.072904 34 H 3.416594 2.314489 6.347778 3.355846 2.059476 35 H 4.387108 4.941329 6.929476 2.535734 5.195847 36 H 4.784287 3.885967 5.443342 3.114815 5.176260 37 H 3.821659 4.587194 7.067395 3.851741 5.940212 38 H 5.206635 4.606650 6.390865 0.977350 2.436211 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225280 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869979 3.462480 6.119774 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183105 6.698333 44 H 8.006790 6.393879 7.112850 4.610725 3.131517 45 H 4.433281 8.694695 12.675486 7.050998 7.968174 46 H 4.908833 7.464025 10.167078 4.009261 6.076326 47 H 6.775795 10.857084 14.537806 8.520382 9.655048 48 H 7.117699 9.921657 12.430361 6.258135 8.184094 6 7 8 9 10 6 N 0.000000 7 N 5.090238 0.000000 8 N 6.964236 2.254399 0.000000 9 N 7.613546 10.703653 12.696971 0.000000 10 C 3.234837 2.975869 4.497713 10.392815 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588744 2.428883 3.608839 10.445514 1.547208 13 C 4.674940 3.425751 4.407558 11.835116 1.535057 14 C 3.025085 5.385344 7.024930 10.102397 2.553699 15 C 1.298968 4.888088 6.496036 8.873384 2.558503 16 C 5.524586 4.317593 4.691574 12.934760 2.577534 17 C 5.502848 3.704993 4.720977 12.228995 2.548756 18 C 1.377523 5.990198 7.759635 6.865595 4.443918 19 C 6.854945 5.239804 5.241080 14.231329 3.867771 20 C 6.838027 4.733845 5.264701 13.582220 3.844791 21 C 6.060437 2.199030 1.324460 12.290291 3.602469 22 C 2.315154 6.471042 7.945846 7.773983 4.816202 23 C 7.398527 5.388162 5.486577 14.502762 4.332895 24 C 2.454675 6.708626 8.609476 5.395591 5.555435 25 C 6.400050 1.323738 1.353564 11.740738 4.126173 26 C 3.744737 7.874809 9.663809 4.833288 6.839279 27 C 2.832083 6.534041 8.614555 4.833662 5.624632 28 C 4.879701 8.737862 10.593547 3.511325 7.940686 29 C 4.217398 7.546317 9.641909 3.511309 6.917359 30 C 5.073885 8.595385 10.588096 2.592014 7.979791 31 C 6.468530 9.728622 11.726602 1.163399 9.297902 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971100 2.732558 4.162030 9.472638 2.161034 34 H 4.073258 3.303456 3.919512 11.130278 2.194551 35 H 2.800209 5.292553 7.171690 9.324199 2.831203 36 H 4.064200 5.514765 6.981143 11.070516 2.769908 37 H 3.253507 6.388646 7.984477 10.137264 3.502509 38 H 3.791051 1.918970 4.050319 9.732396 1.934193 39 H 5.277272 3.548285 4.951696 11.529044 2.710643 40 H 7.586064 6.077387 5.799649 15.069930 4.730404 41 H 7.579706 5.307379 5.847976 13.991609 4.714263 42 H 6.414327 3.228223 2.153102 12.899558 4.011330 43 H 3.359212 7.329320 8.687055 7.745222 5.835013 44 H 7.101386 2.103291 2.150387 11.898653 4.960478 45 H 4.108448 8.273216 9.903752 5.634089 7.126626 46 H 2.452412 5.808191 7.969711 5.652280 4.850152 47 H 5.845862 9.678883 11.457187 3.494545 8.916804 48 H 4.846290 7.696607 9.852631 3.494774 7.247788 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439587 22 C 3.914446 4.587001 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177824 6.532327 24 C 4.942240 5.582798 7.052457 5.333104 3.584987 25 C 5.643744 3.478775 4.235292 6.573621 6.148193 26 C 6.172395 6.711940 8.344799 6.612016 4.731269 27 C 5.224576 5.847250 7.072584 5.375649 4.124304 28 C 7.364727 7.843498 9.450378 7.687267 5.979220 29 C 6.587301 7.114801 8.343149 6.648641 5.509907 30 C 7.548363 8.024828 9.455171 7.708293 6.310055 31 C 8.922858 9.347724 10.754841 9.014313 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767853 1.089768 2.829551 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607343 6.468998 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931636 6.400639 5.626444 43 H 4.948403 5.464095 7.199068 5.798119 3.498729 44 H 6.490804 4.461888 5.034046 7.289017 6.983630 45 H 6.359037 6.879052 8.609546 6.922031 4.861911 46 H 4.573179 5.258346 6.231656 4.612107 3.718024 47 H 8.303659 8.740469 10.432154 8.663687 6.875381 48 H 7.050526 7.552830 8.594998 6.975261 6.140498 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770289 4.299013 6.832946 4.530031 4.985246 22 C 6.664058 7.300775 1.373746 8.017093 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924215 7.806560 1.470229 9.274905 9.174915 25 C 4.906905 4.337295 7.253852 5.578284 5.069970 26 C 9.134336 9.162816 2.510949 10.499930 10.528425 27 C 8.129786 7.592937 2.482733 9.429863 8.963026 28 C 10.331747 10.158936 3.780363 11.689534 11.537146 29 C 9.451430 8.762192 3.762700 10.734373 10.121744 30 C 10.479808 9.985240 4.273612 11.801961 11.358467 31 C 11.825696 11.203401 5.702207 13.133293 12.566738 32 H 2.738179 3.859480 4.307831 3.970262 4.827056 33 H 4.139902 4.491908 3.634729 5.471532 5.748345 34 H 2.893780 4.122798 4.799494 4.169901 5.117262 35 H 4.547220 3.840706 4.099330 5.565014 4.988872 36 H 3.346742 3.011415 5.347139 4.128568 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699276 4.790500 7.109230 4.386669 5.355545 43 H 7.582529 8.339968 2.220426 8.924874 9.593252 44 H 5.794318 4.888785 7.956049 6.362377 5.527997 45 H 9.254828 9.552124 2.745107 10.623690 10.892626 46 H 7.371384 6.637307 2.671093 8.625690 7.994836 47 H 11.260843 11.187174 4.655543 12.627790 12.564466 48 H 9.793137 8.846778 4.630079 11.020854 10.172431 21 22 23 24 25 21 C 0.000000 22 C 6.881903 0.000000 23 C 5.063879 8.855660 0.000000 24 C 7.827623 2.538461 9.809948 0.000000 25 C 2.090980 7.665360 5.625296 7.948199 0.000000 26 C 8.869127 3.026384 11.110372 1.403718 9.062864 27 C 7.996360 3.776909 9.773107 1.403218 7.763375 28 C 9.908408 4.409872 12.216129 2.425840 9.888823 29 C 9.132442 4.958868 11.008134 2.426748 8.707927 30 C 10.032676 5.218559 12.175433 2.803578 9.731585 31 C 11.259275 6.623474 13.446253 4.232192 10.808422 32 H 4.945082 4.212170 4.845078 5.688501 6.036410 33 H 3.200939 3.826934 6.131359 4.664278 3.871316 34 H 2.646437 4.615833 5.108659 6.064877 4.137499 35 H 6.403970 4.873249 5.722725 4.902775 6.523931 36 H 6.147266 5.781241 4.315746 6.398494 6.582058 37 H 7.005553 4.632302 5.935098 5.352400 7.591964 38 H 3.674879 5.668578 5.125127 5.630430 3.138569 39 H 4.680240 7.284714 3.372950 7.430686 4.273568 40 H 5.044403 8.517360 2.162736 9.989483 6.329237 41 H 5.767355 9.439578 2.145524 9.847000 5.532917 42 H 1.081130 6.952298 5.157143 8.219134 3.150568 43 H 7.618046 1.080610 9.826926 2.948441 8.470731 44 H 3.136696 8.482499 6.216926 8.509219 1.081487 45 H 9.018242 2.729621 11.352679 2.165551 9.438699 46 H 7.395856 4.042902 8.870595 2.147512 7.057198 47 H 10.758818 5.069038 13.205100 3.408739 10.799452 48 H 9.461231 5.900690 11.162487 3.409931 8.811450 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076901 7.522889 8.394713 33 H 5.737274 4.985725 6.842644 6.223834 7.057538 34 H 7.087436 6.531995 8.309352 7.839599 8.647172 35 H 6.243209 4.689249 7.183883 5.876891 7.031755 36 H 7.694174 6.366659 8.754327 7.608178 8.721870 37 H 6.515644 5.540846 7.612565 6.793014 7.738451 38 H 6.950305 5.295634 7.808287 6.372818 7.561283 39 H 8.816588 7.037919 9.704901 8.114787 9.397448 40 H 11.155676 10.252747 12.394143 11.584677 12.596351 41 H 11.226103 9.504230 12.161903 10.585115 11.875158 42 H 9.192554 8.547997 10.311994 9.739918 10.566394 43 H 2.918970 4.322938 4.254899 5.323128 5.299482 44 H 9.622543 8.174574 10.336511 8.997640 10.053749 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375642 3.252961 0.000000 34 H 10.008987 2.605515 1.778923 0.000000 35 H 8.273437 3.059628 4.266719 4.747886 0.000000 36 H 10.001514 2.495852 4.718874 4.526874 1.776025 37 H 9.047401 2.476030 4.855840 4.878031 1.774296 38 H 8.729646 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319928 4.529529 4.581903 3.540351 40 H 13.954417 4.494531 6.149403 4.651211 6.434441 41 H 13.020484 5.807070 6.601173 6.116758 5.550739 42 H 11.839111 4.907536 3.584445 2.546366 6.838151 43 H 6.633717 5.144526 4.666045 5.396511 5.930009 44 H 11.033621 6.968097 4.765888 5.189772 7.119255 45 H 4.581220 6.840291 5.920892 7.093358 6.713324 46 H 4.596591 5.578241 4.518512 6.038776 3.823287 47 H 2.676191 8.953783 7.720525 9.141063 8.206129 48 H 2.676153 8.052310 6.726681 8.371816 6.088263 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929039 6.135528 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410177 7.181037 4.505612 5.348150 4.682227 43 H 6.816212 5.593057 6.662760 8.345199 9.357188 44 H 7.267648 8.338407 3.663386 4.659114 7.148411 45 H 8.007992 6.736596 7.464756 9.317928 11.190503 46 H 5.532234 4.920541 4.403400 6.025991 9.500978 47 H 9.741796 8.530488 8.831859 10.759916 13.294363 48 H 7.851309 7.199939 6.471368 8.093535 11.928981 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484701 7.616169 0.000000 44 H 5.801610 4.167719 9.289875 0.000000 45 H 11.662309 9.219356 2.255152 10.080882 0.000000 46 H 8.488831 8.010668 4.795831 7.443676 4.298394 47 H 13.211269 11.115113 4.702438 11.253937 2.452105 48 H 10.531214 10.157218 6.345181 8.983263 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709294493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3400 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2612 2126. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000015 -0.000001570 -0.000001030 2 9 -0.000000039 -0.000000402 -0.000000391 3 9 -0.000000374 0.000001977 -0.000000062 4 8 -0.000000054 0.000000810 0.000000298 5 7 0.000000449 -0.000000129 0.000001336 6 7 -0.000000044 -0.000000371 -0.000000641 7 7 0.000000297 0.000000410 0.000001818 8 7 0.000000570 0.000000101 0.000002391 9 7 0.000000095 -0.000000549 0.000000066 10 6 -0.000000025 0.000000315 0.000000053 11 6 -0.000000233 -0.000000005 -0.000000823 12 6 0.000000215 -0.000000349 0.000000608 13 6 -0.000000120 0.000000747 0.000000005 14 6 -0.000000491 0.000000684 -0.000001318 15 6 -0.000000138 -0.000000585 -0.000000792 16 6 -0.000000149 0.000000377 -0.000000201 17 6 -0.000000259 0.000001560 0.000000172 18 6 0.000000029 -0.000001048 -0.000000679 19 6 -0.000000228 0.000000778 -0.000000252 20 6 -0.000000328 0.000001980 0.000000195 21 6 0.000000608 -0.000000377 0.000001737 22 6 0.000000079 -0.000001746 -0.000000992 23 6 -0.000000299 0.000001588 -0.000000047 24 6 0.000000021 -0.000000965 -0.000000555 25 6 0.000000650 0.000000568 0.000002401 26 6 0.000000058 -0.000001601 -0.000000690 27 6 -0.000000053 -0.000000232 -0.000000229 28 6 0.000000130 -0.000001540 -0.000000407 29 6 -0.000000120 -0.000000099 -0.000000180 30 6 0.000000015 -0.000000760 -0.000000217 31 6 0.000000272 -0.000000564 -0.000000152 32 1 -0.000000228 -0.000000323 -0.000001022 33 1 0.000000296 -0.000000665 0.000000639 34 1 0.000000257 -0.000000834 0.000000362 35 1 -0.000000481 0.000001007 -0.000001105 36 1 -0.000000573 0.000001094 -0.000001328 37 1 -0.000000601 0.000000451 -0.000001901 38 1 0.000000074 0.000000864 0.000000874 39 1 -0.000000249 0.000001864 0.000000369 40 1 -0.000000199 0.000000468 -0.000000413 41 1 -0.000000397 0.000002611 0.000000337 42 1 0.000000553 -0.000000795 0.000001564 43 1 0.000000143 -0.000002333 -0.000001047 44 1 0.000000591 0.000000959 0.000002876 45 1 0.000000180 -0.000002175 -0.000000903 46 1 -0.000000095 0.000000290 -0.000000193 47 1 0.000000234 -0.000001982 -0.000000609 48 1 -0.000000052 0.000000494 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002876 RMS 0.000000897 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 0.000000030 Search for a local minimum. Step number 131 out of a maximum of 288 All quantities 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 Trust test= 0.00D+00 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.96418993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 -0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 -0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 -0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 -0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 -0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 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-0.98617 D11 1.10084 -0.00000 0.00000 -0.00000 -0.00000 1.10083 D12 -3.12433 0.00000 0.00000 -0.00000 -0.00000 -3.12433 D13 2.11781 -0.00000 0.00000 -0.00000 -0.00000 2.11781 D14 -2.07837 -0.00000 0.00000 -0.00000 -0.00000 -2.07838 D15 -0.02035 -0.00000 0.00000 -0.00000 -0.00000 -0.02035 D16 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D17 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D18 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D19 0.03714 0.00000 0.00000 0.00000 0.00000 0.03714 D20 -0.00776 0.00000 0.00000 0.00000 0.00000 -0.00776 D21 -3.11987 0.00000 0.00000 0.00000 0.00000 -3.11986 D22 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D23 -3.13389 -0.00000 0.00000 0.00000 0.00000 -3.13388 D24 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00561 D25 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D26 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00822 D29 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D30 -0.92512 0.00000 0.00000 0.00000 0.00000 -0.92512 D31 1.24543 -0.00000 0.00000 0.00000 0.00000 1.24543 D32 -2.98994 0.00000 0.00000 0.00000 0.00000 -2.98993 D33 -2.99522 0.00000 0.00000 0.00000 0.00000 -2.99522 D34 -0.82468 -0.00000 0.00000 0.00000 0.00000 -0.82468 D35 1.22314 0.00000 0.00000 0.00000 0.00000 1.22314 D36 1.17134 0.00000 0.00000 0.00000 0.00000 1.17134 D37 -2.94130 -0.00000 0.00000 0.00000 0.00000 -2.94130 D38 -0.89348 0.00000 0.00000 0.00000 0.00000 -0.89348 D39 1.15900 -0.00000 0.00000 -0.00000 -0.00000 1.15900 D40 -0.92547 0.00000 0.00000 -0.00000 -0.00000 -0.92547 D41 -3.02598 0.00000 0.00000 -0.00000 -0.00000 -3.02598 D42 -3.07281 -0.00000 0.00000 -0.00000 -0.00000 -3.07281 D43 1.12590 0.00000 0.00000 -0.00000 -0.00000 1.12590 D44 -0.97461 -0.00000 0.00000 -0.00000 -0.00000 -0.97461 D45 -0.96650 -0.00000 0.00000 -0.00000 -0.00000 -0.96650 D46 -3.05097 -0.00000 0.00000 -0.00000 -0.00000 -3.05097 D47 1.13171 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0.00000 0.00001 0.00001 -2.17288 D66 0.93722 0.00000 0.00000 0.00001 0.00001 0.93723 D67 -0.10993 0.00000 0.00000 0.00001 0.00001 -0.10992 D68 3.00018 0.00000 0.00000 0.00001 0.00001 3.00019 D69 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D70 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D71 3.13491 -0.00000 0.00000 -0.00000 -0.00000 3.13491 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D74 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D75 0.00433 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 -3.12887 0.00000 0.00000 0.00000 0.00000 -3.12887 D77 -3.13788 0.00000 0.00000 0.00000 0.00000 -3.13788 D78 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D79 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D80 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D81 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D83 3.13217 -0.00000 0.00000 -0.00000 -0.00000 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-0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.474840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595304 2.560100 2 9 0 -3.572669 -1.272252 1.666717 3 9 0 -6.950207 -1.307324 -1.571069 4 8 0 -0.926174 0.488283 -1.189493 5 7 0 -2.337242 2.045234 0.855959 6 7 0 1.552296 -0.731093 0.280558 7 7 0 -2.056180 2.825216 -0.211355 8 7 0 -3.813784 3.660742 0.926644 9 7 0 8.536332 1.812220 -1.368957 10 6 0 -1.598768 -0.113591 -0.111400 11 6 0 -0.842050 -1.436832 0.230536 12 6 0 -1.565811 0.843145 1.104093 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675954 -2.318601 -1.010135 15 6 0 0.497081 -1.198520 0.876671 16 6 0 -3.964460 -0.998944 0.401763 17 6 0 -3.519976 -0.193055 -1.784363 18 6 0 2.634597 -0.650796 1.128937 19 6 0 -5.275869 -1.299030 0.071127 20 6 0 -4.827797 -0.476997 -2.166571 21 6 0 -3.386774 2.555516 1.518533 22 6 0 2.388950 -1.078352 2.411135 23 6 0 -5.685240 -1.026163 -1.225823 24 6 0 3.909275 -0.131162 0.612461 25 6 0 -2.971896 3.777372 -0.126807 26 6 0 5.071614 -0.109707 1.399183 27 6 0 3.974865 0.359448 -0.700558 28 6 0 6.261754 0.388692 0.895831 29 6 0 5.160102 0.859916 -1.215736 30 6 0 6.313196 0.878180 -0.418286 31 6 0 7.538591 1.392823 -0.942205 32 1 0 -1.464042 -1.965962 0.958904 33 1 0 -0.528802 1.131601 1.293854 34 1 0 -1.974405 0.369042 1.996209 35 1 0 -0.042108 -1.822171 -1.746415 36 1 0 -1.646869 -2.529398 -1.465635 37 1 0 -0.212389 -3.269222 -0.733906 38 1 0 -1.187105 1.430080 -1.201684 39 1 0 -2.826933 0.228602 -2.503491 40 1 0 -5.949626 -1.729863 0.802066 41 1 0 -5.179904 -0.279706 -3.172797 42 1 0 -3.793321 2.101918 2.411735 43 1 0 3.058313 -1.114286 3.258709 44 1 0 -3.024264 4.579915 -0.849854 45 1 0 5.054346 -0.489714 2.415199 46 1 0 3.078597 0.343221 -1.310230 47 1 0 7.153844 0.399488 1.512842 48 1 0 5.198793 1.238026 -2.231849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610430 4.273331 6.297522 0.000000 5 N 5.076685 3.631711 6.197544 2.932419 0.000000 6 N 2.562273 5.336625 8.720844 3.129016 4.813272 7 N 5.930685 4.755643 6.548145 2.773972 1.351491 8 N 7.158665 4.994024 6.384152 4.783390 2.189757 9 N 9.352237 12.859129 15.798902 9.556361 11.101313 10 C 3.861747 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369626 2.393664 3.840773 12 C 3.673155 2.969669 6.385353 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916997 14 C 3.916887 4.080606 6.379936 2.823717 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481545 17 C 6.260154 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261435 9.979455 4.399057 5.662356 19 C 6.538941 2.333991 2.345268 4.868624 4.520574 20 C 7.406454 4.111189 2.355565 4.136316 4.658347 21 C 5.961512 3.835144 6.096329 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138960 5.874713 23 C 7.499630 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641534 11.139099 5.197338 6.619288 25 C 7.073819 5.392250 6.615662 4.016513 2.090195 26 C 4.702538 8.726209 12.441096 6.559901 7.734986 27 C 4.976473 8.076615 11.085716 4.927051 6.716198 28 C 6.077493 10.003443 13.546881 7.484971 8.757194 29 C 6.293999 9.440125 12.307833 6.097667 7.868104 30 C 6.766618 10.329663 13.491597 7.290765 8.821326 31 C 8.191202 11.720461 14.751662 8.516548 10.059380 32 H 2.768308 2.329923 6.077218 3.305787 4.106430 33 H 3.272560 3.896494 7.442484 2.595915 2.072904 34 H 3.416607 2.314489 6.347778 3.355846 2.059477 35 H 4.387104 4.941331 6.929477 2.535732 5.195846 36 H 4.784282 3.885969 5.443342 3.114813 5.176261 37 H 3.821649 4.587195 7.067395 3.851739 5.940212 38 H 5.206644 4.606652 6.390866 0.977350 2.436211 39 H 6.469806 4.494366 4.497763 2.325277 3.850436 40 H 6.940891 2.570399 2.609880 5.841366 5.225283 41 H 8.361934 5.195118 2.599135 4.755788 5.451325 42 H 5.869995 3.462480 6.119771 4.877827 2.131624 43 H 2.446471 6.821240 11.114607 6.183110 6.698342 44 H 8.006803 6.393883 7.112859 4.610725 3.131518 45 H 4.433281 8.694710 12.675493 7.051021 7.968235 46 H 4.908832 7.464001 10.167067 4.009216 6.076228 47 H 6.775795 10.857094 14.537812 8.520398 9.655087 48 H 7.117698 9.921636 12.430352 6.258102 8.184007 6 7 8 9 10 6 N 0.000000 7 N 5.090227 0.000000 8 N 6.964227 2.254399 0.000000 9 N 7.613547 10.703622 12.696936 0.000000 10 C 3.234833 2.975871 4.497713 10.392808 0.000000 11 C 2.496691 4.453587 5.941467 10.053296 1.562212 12 C 3.588736 2.428883 3.608840 10.445496 1.547209 13 C 4.674938 3.425755 4.407558 11.835111 1.535057 14 C 3.025090 5.385344 7.024930 10.102408 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524584 4.317598 4.691575 12.934755 2.577534 17 C 5.502847 3.704998 4.720977 12.228992 2.548756 18 C 1.377523 5.990194 7.759632 6.865595 4.443917 19 C 6.854944 5.239809 5.241082 14.231325 3.867771 20 C 6.838026 4.733850 5.264701 13.582218 3.844791 21 C 6.060428 2.199029 1.324460 12.290262 3.602469 22 C 2.315154 6.471049 7.945856 7.773982 4.816206 23 C 7.398526 5.388168 5.486579 14.502760 4.332896 24 C 2.454675 6.708614 8.609465 5.395591 5.555432 25 C 6.400040 1.323738 1.353564 11.740701 4.126174 26 C 3.744735 7.874837 9.663843 4.833288 6.839289 27 C 2.832085 6.533975 8.614486 4.833662 5.624611 28 C 4.879700 8.737879 10.593570 3.511325 7.940693 29 C 4.217400 7.546251 9.641838 3.511309 6.917340 30 C 5.073885 8.595361 10.588070 2.592014 7.979785 31 C 6.468531 9.728593 11.726571 1.163399 9.297895 32 H 3.329166 4.967446 6.097715 10.940798 2.143590 33 H 2.971089 2.732557 4.162031 9.472617 2.161034 34 H 4.073251 3.303456 3.919512 11.130260 2.194551 35 H 2.800213 5.292552 7.171689 9.324211 2.831203 36 H 4.064203 5.514767 6.981143 11.070527 2.769908 37 H 3.253514 6.388647 7.984477 10.137281 3.502508 38 H 3.791045 1.918971 4.050318 9.732381 1.934193 39 H 5.277271 3.548289 4.951696 11.529042 2.710643 40 H 7.586063 6.077392 5.799652 15.069926 4.730404 41 H 7.579705 5.307385 5.847977 13.991609 4.714263 42 H 6.414319 3.228223 2.153102 12.899531 4.011329 43 H 3.359212 7.329328 8.687066 7.745219 5.835017 44 H 7.101375 2.103291 2.150387 11.898613 4.960479 45 H 4.108444 8.273278 9.903828 5.634089 7.126647 46 H 2.452418 5.808078 7.969597 5.652281 4.850115 47 H 5.845860 9.678924 11.457237 3.494545 8.916818 48 H 4.846293 7.696506 9.852521 3.494774 7.247759 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922276 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439586 22 C 3.914446 4.587008 6.197632 4.757829 2.438891 23 C 5.074064 5.088470 2.797945 5.177825 6.532326 24 C 4.942240 5.582790 7.052455 5.333107 3.584987 25 C 5.643745 3.478775 4.235296 6.573622 6.148192 26 C 6.172392 6.711961 8.344806 6.612001 4.731267 27 C 5.224579 5.847206 7.072569 5.375676 4.124306 28 C 7.364726 7.843511 9.450383 7.687257 5.979219 29 C 6.587304 7.114758 8.343135 6.648668 5.509908 30 C 7.548364 8.024813 9.455167 7.708301 6.310055 31 C 8.922859 9.347707 10.754837 9.014323 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797431 1.092979 3.466707 4.151375 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133505 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396273 7.033532 42 H 5.098077 2.873367 3.931634 6.400638 5.626444 43 H 4.948404 5.464103 7.199070 5.798116 3.498729 44 H 6.490804 4.461888 5.034050 7.289017 6.983629 45 H 6.359031 6.879098 8.609561 6.921999 4.861907 46 H 4.573185 5.258271 6.231630 4.612158 3.718028 47 H 8.303656 8.740498 10.432165 8.663669 6.875379 48 H 7.050531 7.552768 8.594977 6.975302 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832944 4.530032 4.985245 22 C 6.664060 7.300778 1.373746 8.017094 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806559 1.470228 9.274904 9.174915 25 C 4.906910 4.337300 7.253848 5.578290 5.069976 26 C 9.134343 9.162823 2.510949 10.499935 10.528430 27 C 8.129773 7.592926 2.482733 9.429853 8.963018 28 C 10.331751 10.158942 3.780362 11.689537 11.537151 29 C 9.451417 8.762182 3.762700 10.734363 10.121736 30 C 10.479804 9.985238 4.273612 11.801957 11.358466 31 C 11.825691 11.203399 5.702207 13.133290 12.566736 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471533 5.748346 34 H 2.893780 4.122798 4.799492 4.169901 5.117262 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492592 5.581312 38 H 4.023046 2.901098 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699274 4.790497 7.109229 4.386667 5.355542 43 H 7.582530 8.339971 2.220425 8.924875 9.593254 44 H 5.794324 4.888791 7.956045 6.362384 5.528005 45 H 9.254842 9.552137 2.745106 10.623700 10.892637 46 H 7.371362 6.637286 2.671093 8.625673 7.994820 47 H 11.260852 11.187185 4.655543 12.627798 12.564475 48 H 9.793117 8.846760 4.630079 11.020839 10.172418 21 22 23 24 25 21 C 0.000000 22 C 6.881912 0.000000 23 C 5.063879 8.855662 0.000000 24 C 7.827614 2.538461 9.809947 0.000000 25 C 2.090980 7.665368 5.625302 7.948187 0.000000 26 C 8.869159 3.026385 11.110377 1.403718 9.062895 27 C 7.996299 3.776907 9.773098 1.403218 7.763303 28 C 9.908429 4.409872 12.216133 2.425840 9.888843 29 C 9.132380 4.958866 11.008126 2.426748 8.707852 30 C 10.032654 5.218558 12.175431 2.803577 9.731557 31 C 11.259249 6.623473 13.446251 4.232192 10.808390 32 H 4.945083 4.212170 4.845077 5.688501 6.036412 33 H 3.200939 3.826942 6.131360 4.664269 3.871316 34 H 2.646437 4.615840 5.108659 6.064870 4.137499 35 H 6.403969 4.873246 5.722726 4.902778 6.523930 36 H 6.147266 5.781238 4.315747 6.398497 6.582059 37 H 7.005553 4.632295 5.935099 5.352405 7.591965 38 H 3.674878 5.668585 5.125128 5.630425 3.138569 39 H 4.680238 7.284718 3.372950 7.430686 4.273571 40 H 5.044404 8.517360 2.162736 9.989481 6.329243 41 H 5.767355 9.439581 2.145524 9.847001 5.532923 42 H 1.081130 6.952309 5.157139 8.219126 3.150568 43 H 7.618057 1.080610 9.826928 2.948439 8.470740 44 H 3.136696 8.482506 6.216934 8.509206 1.081487 45 H 9.018311 2.729624 11.352689 2.165551 9.438770 46 H 7.395754 4.042900 8.870580 2.147512 7.057078 47 H 10.758862 5.069039 13.205108 3.408739 10.799498 48 H 9.461136 5.900688 11.162474 3.409931 8.811336 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385880 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143537 8.076898 7.522893 8.394714 33 H 5.737299 4.985671 6.842659 6.223783 7.057520 34 H 7.087455 6.531956 8.309363 7.839562 8.647158 35 H 6.243194 4.689280 7.183874 5.876920 7.031764 36 H 7.694160 6.366684 8.754318 7.608203 8.721879 37 H 6.515619 5.540890 7.612549 6.793055 7.738464 38 H 6.950325 5.295593 7.808300 6.372779 7.561271 39 H 8.816596 7.037907 9.704908 8.114776 9.397446 40 H 11.155680 10.252737 12.394146 11.584668 12.596347 41 H 11.226109 9.504224 12.161908 10.585109 11.875158 42 H 9.192585 8.547940 10.312014 9.739861 10.566374 43 H 2.918972 4.322933 4.254899 5.323123 5.299479 44 H 9.622575 8.174499 10.336532 8.997561 10.053719 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375622 3.252962 0.000000 34 H 10.008971 2.605516 1.778923 0.000000 35 H 8.273447 3.059628 4.266717 4.747886 0.000000 36 H 10.001524 2.495851 4.718873 4.526875 1.776026 37 H 9.047417 2.476030 4.855839 4.878031 1.774296 38 H 8.729633 4.034592 2.598107 3.460081 3.490686 39 H 10.546900 4.319926 4.529530 4.581903 3.540351 40 H 13.954413 4.494531 6.149403 4.651211 6.434442 41 H 13.020484 5.807068 6.601174 6.116758 5.550740 42 H 11.839087 4.907536 3.584447 2.546366 6.838150 43 H 6.633714 5.144525 4.666053 5.396518 5.930006 44 H 11.033585 6.968099 4.765887 5.189772 7.119255 45 H 4.581221 6.840284 5.920948 7.093402 6.713294 46 H 4.596591 5.578249 4.518421 6.038712 3.823347 47 H 2.676191 8.953779 7.720558 9.141089 8.206110 48 H 2.676153 8.052317 6.726608 8.371761 6.088308 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822066 0.000000 39 H 3.174313 4.711904 2.413978 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410176 7.181036 4.505611 5.348147 4.682226 43 H 6.816208 5.593050 6.662767 8.345203 9.357189 44 H 7.267650 8.338407 3.663387 4.659119 7.148418 45 H 8.007963 6.736544 7.464795 9.317942 11.190513 46 H 5.532280 4.920618 4.403324 6.025968 9.500963 47 H 9.741779 8.530457 8.831885 10.759928 13.294370 48 H 7.851348 7.200001 6.471307 8.093516 11.928967 41 42 43 44 45 41 H 0.000000 42 H 6.227500 0.000000 43 H 10.484703 7.616181 0.000000 44 H 5.801618 4.167719 9.289884 0.000000 45 H 11.662319 9.219424 2.255160 10.080955 0.000000 46 H 8.488818 8.010575 4.795825 7.443550 4.298394 47 H 13.211278 11.115157 4.702440 11.253985 2.452106 48 H 10.531203 10.157131 6.345175 8.983140 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710522704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2469 2095. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3061 383. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000034 -0.000001615 -0.000001122 2 9 0.000000004 -0.000000379 -0.000000416 3 9 -0.000000377 0.000001981 -0.000000059 4 8 -0.000000098 0.000000928 0.000000329 5 7 0.000000349 -0.000000142 0.000001237 6 7 -0.000000079 -0.000000438 -0.000000664 7 7 0.000000578 0.000000538 0.000001834 8 7 0.000000787 0.000000185 0.000002570 9 7 0.000000128 -0.000000550 0.000000050 10 6 -0.000000088 0.000000376 0.000000051 11 6 -0.000000192 0.000000012 -0.000000750 12 6 0.000000219 -0.000000432 0.000000514 13 6 -0.000000134 0.000000770 0.000000052 14 6 -0.000000464 0.000000670 -0.000001295 15 6 -0.000000158 -0.000000606 -0.000000771 16 6 -0.000000140 0.000000383 -0.000000192 17 6 -0.000000263 0.000001578 0.000000183 18 6 0.000000018 -0.000001084 -0.000000717 19 6 -0.000000211 0.000000785 -0.000000265 20 6 -0.000000332 0.000001980 0.000000176 21 6 0.000000458 -0.000000353 0.000001752 22 6 0.000000068 -0.000001693 -0.000000906 23 6 -0.000000311 0.000001576 -0.000000048 24 6 0.000000025 -0.000000942 -0.000000563 25 6 0.000000380 0.000000295 0.000002280 26 6 0.000000103 -0.000001588 -0.000000684 27 6 -0.000000021 -0.000000215 -0.000000280 28 6 0.000000150 -0.000001454 -0.000000536 29 6 0.000000007 -0.000000128 -0.000000118 30 6 0.000000077 -0.000000750 -0.000000236 31 6 0.000000048 -0.000000641 -0.000000045 32 1 -0.000000217 -0.000000324 -0.000001022 33 1 0.000000301 -0.000000658 0.000000624 34 1 0.000000238 -0.000000849 0.000000368 35 1 -0.000000500 0.000001000 -0.000001083 36 1 -0.000000565 0.000001081 -0.000001345 37 1 -0.000000611 0.000000446 -0.000001913 38 1 0.000000095 0.000000855 0.000000890 39 1 -0.000000247 0.000001873 0.000000367 40 1 -0.000000192 0.000000467 -0.000000412 41 1 -0.000000394 0.000002615 0.000000333 42 1 0.000000555 -0.000000790 0.000001548 43 1 0.000000161 -0.000002327 -0.000001018 44 1 0.000000613 0.000000948 0.000002886 45 1 0.000000159 -0.000002138 -0.000000865 46 1 -0.000000100 0.000000258 -0.000000205 47 1 0.000000202 -0.000001961 -0.000000602 48 1 -0.000000062 0.000000455 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002886 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000033 Search for a local minimum. Step number 132 out of a maximum of 288 All quantities 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= -2.96D-11 DEPred=-1.47D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.30729972D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 -0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 -0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10571 A59 2.25449 0.00000 0.00000 0.00000 0.00000 2.25449 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 -0.00000 0.00000 0.00000 0.00000 2.12519 A64 2.08611 0.00000 0.00000 -0.00000 -0.00000 2.08611 A65 2.07189 -0.00000 0.00000 -0.00000 -0.00000 2.07189 A66 2.00203 0.00000 0.00000 0.00000 0.00000 2.00203 A67 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 -0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A71 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A72 2.11072 -0.00000 0.00000 0.00000 0.00000 2.11072 A73 2.07413 0.00000 0.00000 -0.00000 -0.00000 2.07413 A74 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A75 2.09136 -0.00000 0.00000 0.00000 0.00000 2.09136 A76 2.09851 0.00000 0.00000 -0.00000 -0.00000 2.09851 A77 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D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.000035 0.000004 NO Predicted change in Energy=-1.161581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595300 2.560095 2 9 0 -3.572667 -1.272264 1.666709 3 9 0 -6.950205 -1.307317 -1.571078 4 8 0 -0.926175 0.488297 -1.189487 5 7 0 -2.337248 2.045228 0.855975 6 7 0 1.552299 -0.731095 0.280552 7 7 0 -2.056191 2.825217 -0.211335 8 7 0 -3.813792 3.660734 0.926675 9 7 0 8.536342 1.812196 -1.368964 10 6 0 -1.598769 -0.113587 -0.111400 11 6 0 -0.842049 -1.436830 0.230527 12 6 0 -1.565814 0.843140 1.104101 13 6 0 -3.049142 -0.441381 -0.492668 14 6 0 -0.675951 -2.318590 -1.010150 15 6 0 0.497082 -1.198520 0.876664 16 6 0 -3.964458 -0.998948 0.401757 17 6 0 -3.519976 -0.193041 -1.784363 18 6 0 2.634597 -0.650794 1.128933 19 6 0 -5.275867 -1.299033 0.071118 20 6 0 -4.827797 -0.476983 -2.166573 21 6 0 -3.386778 2.555505 1.518556 22 6 0 2.388948 -1.078346 2.411132 23 6 0 -5.685239 -1.026158 -1.225830 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971909 3.777369 -0.126780 26 6 0 5.071600 -0.109648 1.399203 27 6 0 3.974884 0.359385 -0.700584 28 6 0 6.261741 0.388745 0.895850 29 6 0 5.160123 0.859846 -1.215762 30 6 0 6.313202 0.878168 -0.418291 31 6 0 7.538599 1.392805 -0.942212 32 1 0 -1.464039 -1.965965 0.958892 33 1 0 -0.528806 1.131597 1.293863 34 1 0 -1.974406 0.369029 1.996213 35 1 0 -0.042105 -1.822155 -1.746426 36 1 0 -1.646866 -2.529386 -1.465651 37 1 0 -0.212385 -3.269213 -0.733927 38 1 0 -1.187109 1.430092 -1.201671 39 1 0 -2.826933 0.228621 -2.503489 40 1 0 -5.949624 -1.729872 0.802054 41 1 0 -5.179903 -0.279685 -3.172799 42 1 0 -3.793321 2.101902 2.411758 43 1 0 3.058308 -1.114281 3.258707 44 1 0 -3.024281 4.579917 -0.849822 45 1 0 5.054317 -0.489600 2.415239 46 1 0 3.078629 0.343113 -1.310272 47 1 0 7.153819 0.399587 1.512877 48 1 0 5.198829 1.237907 -2.231893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439092 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076673 3.631708 6.197541 2.932418 0.000000 6 N 2.562273 5.336626 8.720845 3.129019 4.813279 7 N 5.930675 4.755639 6.548138 2.773970 1.351490 8 N 7.158651 4.994022 6.384152 4.783391 2.189757 9 N 9.352238 12.859133 15.798903 9.556366 11.101334 10 C 3.861741 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673144 2.969667 6.385352 2.407404 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916892 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231483 1.352149 3.591915 3.738331 3.481542 17 C 6.260151 3.616268 3.612973 2.746981 3.657879 18 C 2.537916 6.261435 9.979455 4.399056 5.662357 19 C 6.538938 2.333992 2.345268 4.868624 4.520571 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961498 3.835143 6.096331 4.202548 1.341979 22 C 1.712090 6.011042 10.155304 5.138956 5.874705 23 C 7.499628 3.590308 1.341039 4.994356 4.997636 24 C 3.978994 7.641535 11.139099 5.197339 6.619295 25 C 7.073807 5.392245 6.615654 4.016512 2.090194 26 C 4.702538 8.726201 12.441092 6.559890 7.734961 27 C 4.976474 8.076626 11.085722 4.927071 6.716246 28 C 6.077493 10.003438 13.546877 7.484963 8.757177 29 C 6.294000 9.440136 12.307839 6.097685 7.868151 30 C 6.766619 10.329666 13.491599 7.290770 8.821342 31 C 8.191203 11.720465 14.751664 8.516553 10.059398 32 H 2.768308 2.329923 6.077218 3.305788 4.106429 33 H 3.272548 3.896493 7.442483 2.595913 2.072904 34 H 3.416595 2.314488 6.347778 3.355846 2.059476 35 H 4.387107 4.941330 6.929477 2.535734 5.195847 36 H 4.784286 3.885968 5.443342 3.114815 5.176260 37 H 3.821658 4.587194 7.067395 3.851741 5.940212 38 H 5.206637 4.606650 6.390865 0.977350 2.436210 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940888 2.570400 2.609880 5.841366 5.225280 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869980 3.462482 6.119777 4.877829 2.131624 43 H 2.446470 6.821236 11.114605 6.183106 6.698332 44 H 8.006792 6.393878 7.112848 4.610724 3.131517 45 H 4.433281 8.694695 12.675486 7.051001 7.968181 46 H 4.908833 7.464021 10.167077 4.009255 6.076311 47 H 6.775795 10.857084 14.537806 8.520384 9.655052 48 H 7.117699 9.921653 12.430361 6.258130 8.184079 6 7 8 9 10 6 N 0.000000 7 N 5.090236 0.000000 8 N 6.964235 2.254399 0.000000 9 N 7.613546 10.703647 12.696962 0.000000 10 C 3.234836 2.975869 4.497714 10.392813 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588743 2.428883 3.608839 10.445509 1.547208 13 C 4.674940 3.425750 4.407559 11.835115 1.535057 14 C 3.025086 5.385343 7.024931 10.102400 2.553700 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524586 4.317592 4.691575 12.934759 2.577534 17 C 5.502849 3.704992 4.720979 12.228995 2.548756 18 C 1.377523 5.990197 7.759633 6.865595 4.443917 19 C 6.854945 5.239803 5.241081 14.231328 3.867771 20 C 6.838027 4.733844 5.264702 13.582221 3.844791 21 C 6.060435 2.199029 1.324460 12.290283 3.602470 22 C 2.315154 6.471043 7.945846 7.773983 4.816202 23 C 7.398527 5.388161 5.486579 14.502762 4.332895 24 C 2.454675 6.708624 8.609472 5.395591 5.555434 25 C 6.400049 1.323738 1.353564 11.740731 4.126172 26 C 3.744737 7.874812 9.663811 4.833288 6.839280 27 C 2.832083 6.534031 8.614543 4.833662 5.624629 28 C 4.879701 8.737863 10.593547 3.511325 7.940687 29 C 4.217398 7.546307 9.641896 3.511309 6.917356 30 C 5.073885 8.595381 10.588088 2.592014 7.979789 31 C 6.468531 9.728616 11.726594 1.163399 9.297900 32 H 3.329166 4.967444 6.097714 10.940797 2.143590 33 H 2.971097 2.732558 4.162030 9.472632 2.161034 34 H 4.073256 3.303456 3.919512 11.130273 2.194551 35 H 2.800210 5.292552 7.171691 9.324202 2.831204 36 H 4.064201 5.514764 6.981144 11.070519 2.769908 37 H 3.253509 6.388646 7.984478 10.137269 3.502509 38 H 3.791051 1.918969 4.050319 9.732393 1.934193 39 H 5.277273 3.548284 4.951697 11.529045 2.710643 40 H 7.586064 6.077386 5.799650 15.069929 4.730403 41 H 7.579706 5.307378 5.847978 13.991610 4.714263 42 H 6.414325 3.228223 2.153102 12.899550 4.011331 43 H 3.359212 7.329321 8.687054 7.745222 5.835013 44 H 7.101385 2.103291 2.150387 11.898646 4.960477 45 H 4.108448 8.273224 9.903760 5.634089 7.126629 46 H 2.452413 5.808174 7.969693 5.652281 4.850146 47 H 5.845862 9.678888 11.457190 3.494545 8.916805 48 H 4.846290 7.696591 9.852612 3.494774 7.247783 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834032 5.829747 20 C 4.749061 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587001 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582795 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235292 6.573621 6.148193 26 C 6.172394 6.711941 8.344799 6.612015 4.731268 27 C 5.224576 5.847242 7.072581 5.375653 4.124304 28 C 7.364727 7.843498 9.450378 7.687266 5.979220 29 C 6.587301 7.114793 8.343147 6.648646 5.509907 30 C 7.548363 8.024824 9.455170 7.708295 6.310055 31 C 8.922858 9.347719 10.754840 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767852 1.089768 2.829550 4.236449 3.133505 35 H 2.167193 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788217 3.750411 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931639 6.400640 5.626443 43 H 4.948404 5.464095 7.199067 5.798119 3.498729 44 H 6.490803 4.461888 5.034045 7.289016 6.983630 45 H 6.359036 6.879056 8.609547 6.922027 4.861910 46 H 4.573180 5.258334 6.231652 4.612115 3.718025 47 H 8.303659 8.740471 10.432155 8.663686 6.875381 48 H 7.050527 7.552820 8.594995 6.975268 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299014 6.832943 4.530033 4.985248 22 C 6.664057 7.300775 1.373746 8.017092 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274904 9.174915 25 C 4.906904 4.337294 7.253851 5.578283 5.069969 26 C 9.134336 9.162817 2.510949 10.499930 10.528426 27 C 8.129784 7.592936 2.482733 9.429861 8.963026 28 C 10.331746 10.158937 3.780363 11.689533 11.537148 29 C 9.451427 8.762191 3.762700 10.734371 10.121744 30 C 10.479807 9.985241 4.273612 11.801960 11.358467 31 C 11.825695 11.203401 5.702207 13.133293 12.566738 32 H 2.738178 3.859480 4.307831 3.970261 4.827056 33 H 4.139901 4.491908 3.634727 5.471532 5.748345 34 H 2.893779 4.122798 4.799492 4.169900 5.117262 35 H 4.547220 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011416 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699278 4.790502 7.109227 4.386672 5.355548 43 H 7.582527 8.339968 2.220425 8.924872 9.593251 44 H 5.794317 4.888784 7.956048 6.362375 5.527996 45 H 9.254829 9.552126 2.745107 10.623690 10.892628 46 H 7.371381 6.637305 2.671093 8.625688 7.994835 47 H 11.260843 11.187176 4.655543 12.627790 12.564468 48 H 9.793133 8.846776 4.630079 11.020852 10.172430 21 22 23 24 25 21 C 0.000000 22 C 6.881902 0.000000 23 C 5.063880 8.855660 0.000000 24 C 7.827619 2.538461 9.809947 0.000000 25 C 2.090980 7.665360 5.625295 7.948196 0.000000 26 C 8.869128 3.026384 11.110372 1.403718 9.062867 27 C 7.996349 3.776909 9.773106 1.403218 7.763363 28 C 9.908407 4.409871 12.216129 2.425840 9.888824 29 C 9.132430 4.958867 11.008133 2.426748 8.707915 30 C 10.032669 5.218559 12.175433 2.803578 9.731580 31 C 11.259268 6.623474 13.446253 4.232192 10.808416 32 H 4.945083 4.212170 4.845078 5.688501 6.036410 33 H 3.200938 3.826934 6.131359 4.664275 3.871316 34 H 2.646437 4.615832 5.108658 6.064874 4.137499 35 H 6.403971 4.873249 5.722726 4.902776 6.523931 36 H 6.147268 5.781241 4.315747 6.398495 6.582057 37 H 7.005554 4.632303 5.935098 5.352402 7.591964 38 H 3.674879 5.668579 5.125127 5.630429 3.138569 39 H 4.680241 7.284715 3.372950 7.430687 4.273567 40 H 5.044404 8.517358 2.162736 9.989482 6.329236 41 H 5.767357 9.439579 2.145524 9.847001 5.532916 42 H 1.081130 6.952296 5.157146 8.219129 3.150568 43 H 7.618044 1.080610 9.826925 2.948441 8.470731 44 H 3.136696 8.482499 6.216924 8.509216 1.081487 45 H 9.018248 2.729621 11.352680 2.165551 9.438707 46 H 7.395839 4.042902 8.870593 2.147512 7.057180 47 H 10.758820 5.069038 13.205101 3.408739 10.799457 48 H 9.461214 5.900690 11.162486 3.409931 8.811432 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737275 4.985715 6.842644 6.223824 7.057533 34 H 7.087436 6.531988 8.309351 7.839592 8.647167 35 H 6.243207 4.689254 7.183883 5.876897 7.031757 36 H 7.694173 6.366663 8.754326 7.608182 8.721873 37 H 6.515642 5.540854 7.612565 6.793022 7.738455 38 H 6.950308 5.295628 7.808288 6.372812 7.561281 39 H 8.816590 7.037918 9.704903 8.114786 9.397448 40 H 11.155675 10.252745 12.394143 11.584676 12.596349 41 H 11.226105 9.504230 12.161905 10.585116 11.875159 42 H 9.192554 8.547985 10.311992 9.739906 10.566386 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622547 8.174563 10.336513 8.997628 10.053743 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252962 0.000000 34 H 10.008982 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526875 1.776025 37 H 9.047406 2.476030 4.855840 4.878031 1.774296 38 H 8.729644 4.034592 2.598106 3.460081 3.490688 39 H 10.546903 4.319927 4.529529 4.581903 3.540352 40 H 13.954416 4.494531 6.149402 4.651210 6.434442 41 H 13.020485 5.807069 6.601173 6.116758 5.550741 42 H 11.839103 4.907537 3.584444 2.546366 6.838153 43 H 6.633717 5.144526 4.666045 5.396510 5.930009 44 H 11.033615 6.968097 4.765888 5.189771 7.119255 45 H 4.581221 6.840290 5.920898 7.093362 6.713321 46 H 4.596591 5.578242 4.518497 6.038765 3.823297 47 H 2.676191 8.953783 7.720527 9.141064 8.206127 48 H 2.676153 8.052311 6.726668 8.371806 6.088271 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174314 4.711906 2.413977 0.000000 40 H 4.929040 6.135528 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410179 7.181038 4.505612 5.348152 4.682230 43 H 6.816212 5.593058 6.662761 8.345200 9.357186 44 H 7.267647 8.338406 3.663385 4.659113 7.148410 45 H 8.007989 6.736590 7.464761 9.317931 11.190503 46 H 5.532241 4.920554 4.403389 6.025989 9.500976 47 H 9.741795 8.530486 8.831862 10.759919 13.294363 48 H 7.851315 7.199949 6.471359 8.093533 11.928979 41 42 43 44 45 41 H 0.000000 42 H 6.227506 0.000000 43 H 10.484701 7.616166 0.000000 44 H 5.801608 4.167719 9.289876 0.000000 45 H 11.662311 9.219360 2.255153 10.080891 0.000000 46 H 8.488830 8.010652 4.795830 7.443657 4.298394 47 H 13.211271 11.115114 4.702438 11.253943 2.452105 48 H 10.531214 10.157202 6.345180 8.983245 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710417368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 846. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3400 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3400 709. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 -0.000001542 -0.000000976 2 9 -0.000000072 -0.000000405 -0.000000419 3 9 -0.000000410 0.000001967 -0.000000073 4 8 -0.000000041 0.000000765 0.000000289 5 7 0.000000559 -0.000000031 0.000001225 6 7 0.000000030 -0.000000309 -0.000000688 7 7 0.000000067 0.000000212 0.000002032 8 7 0.000000405 0.000000224 0.000002196 9 7 0.000000210 -0.000000492 0.000000021 10 6 -0.000000015 0.000000285 0.000000050 11 6 -0.000000273 -0.000000011 -0.000000862 12 6 0.000000123 -0.000000161 0.000000672 13 6 -0.000000168 0.000000707 -0.000000039 14 6 -0.000000513 0.000000679 -0.000001327 15 6 -0.000000181 -0.000000601 -0.000000764 16 6 -0.000000094 0.000000391 -0.000000216 17 6 -0.000000224 0.000001549 0.000000223 18 6 0.000000017 -0.000001060 -0.000000577 19 6 -0.000000211 0.000000772 -0.000000213 20 6 -0.000000309 0.000001988 0.000000194 21 6 0.000000853 -0.000000631 0.000001777 22 6 0.000000070 -0.000001762 -0.000001061 23 6 -0.000000291 0.000001598 -0.000000059 24 6 -0.000000029 -0.000000977 -0.000000575 25 6 0.000000814 0.000000709 0.000002433 26 6 0.000000139 -0.000001586 -0.000000682 27 6 -0.000000013 -0.000000203 -0.000000272 28 6 0.000000165 -0.000001480 -0.000000587 29 6 0.000000026 -0.000000074 -0.000000084 30 6 0.000000175 -0.000000696 -0.000000268 31 6 -0.000000164 -0.000000756 0.000000026 32 1 -0.000000224 -0.000000322 -0.000001027 33 1 0.000000291 -0.000000687 0.000000650 34 1 0.000000281 -0.000000834 0.000000345 35 1 -0.000000462 0.000001019 -0.000001127 36 1 -0.000000573 0.000001105 -0.000001318 37 1 -0.000000592 0.000000449 -0.000001894 38 1 0.000000079 0.000000854 0.000000858 39 1 -0.000000256 0.000001855 0.000000379 40 1 -0.000000212 0.000000465 -0.000000412 41 1 -0.000000405 0.000002611 0.000000332 42 1 0.000000521 -0.000000791 0.000001606 43 1 0.000000127 -0.000002342 -0.000001067 44 1 0.000000572 0.000000974 0.000002871 45 1 0.000000175 -0.000002195 -0.000000895 46 1 -0.000000108 0.000000292 -0.000000193 47 1 0.000000183 -0.000002000 -0.000000613 48 1 -0.000000076 0.000000478 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002871 RMS 0.000000900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000057 Search for a local minimum. Step number 133 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 4.09D-12 DEPred=-1.16D-11 R=-3.52D-01 Trust test=-3.52D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-5.55574716D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 -0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 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0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 0.00000 0.00000 0.00000 0.00000 2.07414 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 -0.00000 -0.00000 2.09851 A77 2.09331 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-0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000391 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.316395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763584 -1.595309 2.560103 2 9 0 -3.572669 -1.272244 1.666723 3 9 0 -6.950209 -1.307328 -1.571061 4 8 0 -0.926173 0.488273 -1.189498 5 7 0 -2.337236 2.045238 0.855946 6 7 0 1.552294 -0.731092 0.280562 7 7 0 -2.056171 2.825214 -0.211371 8 7 0 -3.813774 3.660750 0.926621 9 7 0 8.536324 1.812239 -1.368949 10 6 0 -1.598768 -0.113594 -0.111401 11 6 0 -0.842052 -1.436834 0.230541 12 6 0 -1.565809 0.843148 1.104087 13 6 0 -3.049143 -0.441389 -0.492665 14 6 0 -0.675956 -2.318610 -1.010126 15 6 0 0.497080 -1.198522 0.876675 16 6 0 -3.964460 -0.998942 0.401768 17 6 0 -3.519977 -0.193064 -1.784362 18 6 0 2.634596 -0.650798 1.128939 19 6 0 -5.275870 -1.299028 0.071134 20 6 0 -4.827799 -0.477007 -2.166568 21 6 0 -3.386767 2.555525 1.518517 22 6 0 2.388952 -1.078357 2.411136 23 6 0 -5.685242 -1.026168 -1.225817 24 6 0 3.909274 -0.131162 0.612463 25 6 0 -2.971884 3.777373 -0.126828 26 6 0 5.071624 -0.109749 1.399170 27 6 0 3.974850 0.359494 -0.700540 28 6 0 6.261762 0.388655 0.895819 29 6 0 5.160085 0.859967 -1.215715 30 6 0 6.313191 0.878189 -0.418281 31 6 0 7.538584 1.392838 -0.942199 32 1 0 -1.464044 -1.965960 0.958912 33 1 0 -0.528799 1.131602 1.293847 34 1 0 -1.974403 0.369050 1.996205 35 1 0 -0.042109 -1.822184 -1.746408 36 1 0 -1.646872 -2.529408 -1.465624 37 1 0 -0.212393 -3.269230 -0.733892 38 1 0 -1.187102 1.430070 -1.201693 39 1 0 -2.826933 0.228588 -2.503493 40 1 0 -5.949627 -1.729857 0.802076 41 1 0 -5.179905 -0.279721 -3.172796 42 1 0 -3.793317 2.101933 2.411721 43 1 0 3.058315 -1.114290 3.258710 44 1 0 -3.024250 4.579913 -0.849879 45 1 0 5.054366 -0.489796 2.415171 46 1 0 3.078574 0.343299 -1.310200 47 1 0 7.153862 0.399417 1.512817 48 1 0 5.198767 1.238114 -2.231815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439098 0.000000 3 F 8.755116 4.678916 0.000000 4 O 4.610434 4.273332 6.297522 0.000000 5 N 5.076694 3.631713 6.197547 2.932419 0.000000 6 N 2.562273 5.336622 8.720844 3.129014 4.813265 7 N 5.930693 4.755646 6.548150 2.773972 1.351490 8 N 7.158675 4.994028 6.384155 4.783389 2.189758 9 N 9.352236 12.859124 15.798900 9.556356 11.101295 10 C 3.861751 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673163 2.969669 6.385353 2.407406 1.449722 13 C 5.018746 2.372205 4.138974 2.420093 2.916998 14 C 3.916883 4.080606 6.379936 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231488 1.352149 3.591915 3.738332 3.481547 17 C 6.260157 3.616268 3.612973 2.746980 3.657882 18 C 2.537916 6.261434 9.979455 4.399058 5.662354 19 C 6.538942 2.333991 2.345268 4.868624 4.520577 20 C 7.406455 4.111189 2.355565 4.136316 4.658349 21 C 5.961522 3.835146 6.096331 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138964 5.874718 23 C 7.499631 3.590307 1.341039 4.994355 4.997641 24 C 3.978994 7.641531 11.139098 5.197337 6.619281 25 C 7.073828 5.392254 6.615667 4.016513 2.090195 26 C 4.702538 8.726212 12.441098 6.559908 7.735002 27 C 4.976472 8.076605 11.085712 4.927037 6.716161 28 C 6.077492 10.003445 13.546882 7.484977 8.757204 29 C 6.293998 9.440115 12.307829 6.097654 7.868067 30 C 6.766617 10.329659 13.491596 7.290762 8.821312 31 C 8.191201 11.720456 14.751660 8.516543 10.059363 32 H 2.768307 2.329923 6.077217 3.305787 4.106431 33 H 3.272569 3.896493 7.442485 2.595916 2.072904 34 H 3.416616 2.314489 6.347777 3.355846 2.059477 35 H 4.387101 4.941331 6.929478 2.535731 5.195845 36 H 4.784278 3.885969 5.443343 3.114812 5.176261 37 H 3.821642 4.587195 7.067395 3.851739 5.940212 38 H 5.206650 4.606653 6.390868 0.977350 2.436210 39 H 6.469809 4.494366 4.497763 2.325276 3.850436 40 H 6.940891 2.570399 2.609880 5.841366 5.225286 41 H 8.361936 5.195118 2.599135 4.755788 5.451327 42 H 5.870006 3.462482 6.119770 4.877826 2.131624 43 H 2.446471 6.821240 11.114607 6.183114 6.698347 44 H 8.006811 6.393887 7.112866 4.610724 3.131518 45 H 4.433281 8.694719 12.675497 7.051036 7.968272 46 H 4.908831 7.463986 10.167060 4.009188 6.076166 47 H 6.775794 10.857099 14.537816 8.520408 9.655110 48 H 7.117698 9.921623 12.430345 6.258081 8.183952 6 7 8 9 10 6 N 0.000000 7 N 5.090220 0.000000 8 N 6.964220 2.254399 0.000000 9 N 7.613547 10.703601 12.696912 0.000000 10 C 3.234830 2.975871 4.497713 10.392802 0.000000 11 C 2.496691 4.453586 5.941467 10.053297 1.562212 12 C 3.588731 2.428883 3.608840 10.445484 1.547209 13 C 4.674936 3.425758 4.407559 11.835107 1.535057 14 C 3.025092 5.385344 7.024929 10.102414 2.553699 15 C 1.298968 4.888086 6.496035 8.873385 2.558503 16 C 5.524582 4.317601 4.691578 12.934751 2.577535 17 C 5.502846 3.705001 4.720978 12.228990 2.548756 18 C 1.377523 5.990191 7.759630 6.865594 4.443917 19 C 6.854942 5.239813 5.241086 14.231322 3.867771 20 C 6.838025 4.733854 5.264703 13.582217 3.844791 21 C 6.060422 2.199029 1.324461 12.290242 3.602468 22 C 2.315154 6.471053 7.945863 7.773981 4.816209 23 C 7.398525 5.388172 5.486582 14.502757 4.332896 24 C 2.454675 6.708606 8.609458 5.395591 5.555430 25 C 6.400032 1.323738 1.353564 11.740676 4.126174 26 C 3.744734 7.874853 9.663864 4.833288 6.839295 27 C 2.832087 6.533933 8.614442 4.833661 5.624599 28 C 4.879699 8.737889 10.593582 3.511325 7.940697 29 C 4.217401 7.546209 9.641792 3.511309 6.917328 30 C 5.073885 8.595345 10.588052 2.592014 7.979781 31 C 6.468531 9.728574 11.726550 1.163399 9.297890 32 H 3.329167 4.967447 6.097716 10.940799 2.143590 33 H 2.971082 2.732557 4.162031 9.472603 2.161034 34 H 4.073247 3.303456 3.919513 11.130249 2.194551 35 H 2.800216 5.292551 7.171688 9.324217 2.831203 36 H 4.064205 5.514767 6.981143 11.070534 2.769908 37 H 3.253518 6.388646 7.984477 10.137291 3.502508 38 H 3.791041 1.918971 4.050317 9.732370 1.934194 39 H 5.277270 3.548291 4.951695 11.529040 2.710643 40 H 7.586061 6.077396 5.799657 15.069923 4.730404 41 H 7.579704 5.307388 5.847978 13.991608 4.714263 42 H 6.414315 3.228223 2.153102 12.899513 4.011329 43 H 3.359212 7.329333 8.687074 7.745217 5.835020 44 H 7.101368 2.103291 2.150387 11.898584 4.960479 45 H 4.108441 8.273316 9.903874 5.634089 7.126660 46 H 2.452421 5.808007 7.969525 5.652280 4.850092 47 H 5.845858 9.678947 11.457266 3.494545 8.916826 48 H 4.846295 7.696442 9.852451 3.494774 7.247741 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406866 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439586 22 C 3.914446 4.587013 6.197634 4.757827 2.438891 23 C 5.074063 5.088470 2.797945 5.177825 6.532326 24 C 4.942240 5.582786 7.052454 5.333109 3.584987 25 C 5.643745 3.478775 4.235299 6.573621 6.148191 26 C 6.172391 6.711974 8.344811 6.611992 4.731266 27 C 5.224581 5.847178 7.072560 5.375694 4.124307 28 C 7.364725 7.843519 9.450387 7.687251 5.979218 29 C 6.587306 7.114732 8.343126 6.648684 5.509909 30 C 7.548364 8.024803 9.455164 7.708306 6.310055 31 C 8.922859 9.347696 10.754833 9.014329 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579910 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733547 3.788214 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092095 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396273 7.033532 42 H 5.098077 2.873367 3.931633 6.400639 5.626444 43 H 4.948404 5.464108 7.199072 5.798113 3.498729 44 H 6.490804 4.461888 5.034053 7.289017 6.983627 45 H 6.359028 6.879127 8.609571 6.921980 4.861905 46 H 4.573189 5.258224 6.231614 4.612190 3.718030 47 H 8.303655 8.740515 10.432172 8.663657 6.875378 48 H 7.050534 7.552730 8.594963 6.975326 6.140502 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299011 6.832942 4.530034 4.985245 22 C 6.664061 7.300780 1.373746 8.017094 8.567291 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274902 9.174914 25 C 4.906914 4.337302 7.253845 5.578295 5.069980 26 C 9.134346 9.162828 2.510948 10.499937 10.528434 27 C 8.129765 7.592919 2.482733 9.429846 8.963013 28 C 10.331753 10.158945 3.780362 11.689539 11.537154 29 C 9.451408 8.762175 3.762700 10.734356 10.121731 30 C 10.479800 9.985237 4.273611 11.801955 11.358465 31 C 11.825687 11.203396 5.702207 13.133287 12.566735 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491910 3.634723 5.471533 5.748347 34 H 2.893779 4.122798 4.799491 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565016 4.988873 36 H 3.346744 3.011414 5.347139 4.128570 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023047 2.901099 4.936317 5.078001 4.221682 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699274 4.790495 7.109228 4.386667 5.355541 43 H 7.582531 8.339973 2.220425 8.924875 9.593255 44 H 5.794328 4.888794 7.956041 6.362389 5.528010 45 H 9.254850 9.552145 2.745105 10.623707 10.892643 46 H 7.371348 6.637272 2.671094 8.625662 7.994811 47 H 11.260857 11.187191 4.655542 12.627802 12.564480 48 H 9.793105 8.846749 4.630079 11.020829 10.172409 21 22 23 24 25 21 C 0.000000 22 C 6.881918 0.000000 23 C 5.063880 8.855662 0.000000 24 C 7.827607 2.538460 9.809946 0.000000 25 C 2.090980 7.665373 5.625307 7.948178 0.000000 26 C 8.869177 3.026385 11.110380 1.403718 9.062914 27 C 7.996260 3.776906 9.773093 1.403218 7.763257 28 C 9.908441 4.409872 12.216135 2.425840 9.888854 29 C 9.132340 4.958864 11.008121 2.426748 8.707805 30 C 10.032639 5.218557 12.175430 2.803577 9.731538 31 C 11.259230 6.623472 13.446249 4.232192 10.808367 32 H 4.945084 4.212169 4.845076 5.688502 6.036413 33 H 3.200940 3.826947 6.131360 4.664263 3.871315 34 H 2.646437 4.615845 5.108658 6.064867 4.137499 35 H 6.403968 4.873244 5.722727 4.902780 6.523929 36 H 6.147266 5.781236 4.315747 6.398498 6.582060 37 H 7.005553 4.632291 5.935099 5.352408 7.591965 38 H 3.674877 5.668589 5.125129 5.630422 3.138569 39 H 4.680237 7.284720 3.372950 7.430686 4.273573 40 H 5.044407 8.517360 2.162736 9.989479 6.329249 41 H 5.767354 9.439582 2.145524 9.847001 5.532927 42 H 1.081130 6.952316 5.157139 8.219121 3.150569 43 H 7.618064 1.080610 9.826929 2.948439 8.470745 44 H 3.136696 8.482511 6.216940 8.509196 1.081487 45 H 9.018354 2.729625 11.352694 2.165551 9.438813 46 H 7.395690 4.042898 8.870571 2.147512 7.057002 47 H 10.758889 5.069039 13.205112 3.408739 10.799525 48 H 9.461076 5.900686 11.162466 3.409931 8.811263 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452757 1.428615 32 H 6.808399 6.143540 8.076897 7.522895 8.394715 33 H 5.737315 4.985638 6.842669 6.223752 7.057509 34 H 7.087468 6.531932 8.309371 7.839538 8.647149 35 H 6.243185 4.689299 7.183868 5.876938 7.031770 36 H 7.694152 6.366700 8.754312 7.608218 8.721883 37 H 6.515605 5.540917 7.612539 6.793081 7.738472 38 H 6.950336 5.295567 7.808308 6.372754 7.561263 39 H 8.816601 7.037900 9.704912 8.114769 9.397445 40 H 11.155682 10.252731 12.394148 11.584661 12.596344 41 H 11.226112 9.504220 12.161912 10.585105 11.875158 42 H 9.192604 8.547905 10.312027 9.739825 10.566360 43 H 2.918973 4.322931 4.254899 5.323120 5.299477 44 H 9.622594 8.174450 10.336543 8.997509 10.053697 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375609 3.252961 0.000000 34 H 10.008961 2.605517 1.778922 0.000000 35 H 8.273453 3.059628 4.266716 4.747886 0.000000 36 H 10.001529 2.495851 4.718873 4.526875 1.776026 37 H 9.047426 2.476030 4.855838 4.878032 1.774297 38 H 8.729623 4.034592 2.598108 3.460081 3.490684 39 H 10.546899 4.319925 4.529531 4.581902 3.540351 40 H 13.954410 4.494530 6.149403 4.651211 6.434443 41 H 13.020483 5.807067 6.601175 6.116757 5.550740 42 H 11.839070 4.907537 3.584447 2.546367 6.838150 43 H 6.633712 5.144525 4.666059 5.396523 5.930004 44 H 11.033559 6.968100 4.765887 5.189772 7.119253 45 H 4.581221 6.840279 5.920983 7.093430 6.713275 46 H 4.596591 5.578254 4.518365 6.038672 3.823383 47 H 2.676191 8.953777 7.720578 9.141105 8.206099 48 H 2.676153 8.052321 6.726563 8.371726 6.088335 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174312 4.711904 2.413979 0.000000 40 H 4.929041 6.135529 6.056556 4.951112 0.000000 41 H 4.523036 6.289801 4.769812 2.498563 4.300578 42 H 6.410176 7.181037 4.505610 5.348145 4.682226 43 H 6.816206 5.593046 6.662771 8.345205 9.357189 44 H 7.267651 8.338407 3.663386 4.659120 7.148425 45 H 8.007945 6.736513 7.464818 9.317951 11.190518 46 H 5.532308 4.920666 4.403275 6.025954 9.500952 47 H 9.741767 8.530438 8.831901 10.759935 13.294374 48 H 7.851372 7.200040 6.471269 8.093505 11.928958 41 42 43 44 45 41 H 0.000000 42 H 6.227498 0.000000 43 H 10.484705 7.616189 0.000000 44 H 5.801623 4.167719 9.289889 0.000000 45 H 11.662324 9.219467 2.255165 10.080998 0.000000 46 H 8.488810 8.010517 4.795822 7.443470 4.298394 47 H 13.211283 11.115184 4.702441 11.254014 2.452106 48 H 10.531197 10.157076 6.345172 8.983060 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743424 0.0623747 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711733929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 335. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3367 448. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001635 -0.000001196 2 9 0.000000016 -0.000000376 -0.000000401 3 9 -0.000000371 0.000001985 -0.000000060 4 8 -0.000000126 0.000000928 0.000000361 5 7 0.000000090 -0.000000112 0.000001408 6 7 -0.000000309 -0.000000538 -0.000000637 7 7 0.000000921 0.000000728 0.000001457 8 7 0.000000957 -0.000000130 0.000002880 9 7 0.000000041 -0.000000595 0.000000085 10 6 -0.000000115 0.000000357 0.000000024 11 6 -0.000000139 0.000000021 -0.000000688 12 6 0.000000365 -0.000000690 0.000000446 13 6 -0.000000108 0.000000825 0.000000075 14 6 -0.000000443 0.000000677 -0.000001300 15 6 -0.000000013 -0.000000554 -0.000000819 16 6 -0.000000160 0.000000393 -0.000000209 17 6 -0.000000236 0.000001588 0.000000204 18 6 -0.000000039 -0.000001063 -0.000000906 19 6 -0.000000210 0.000000786 -0.000000272 20 6 -0.000000344 0.000001983 0.000000149 21 6 0.000000126 -0.000000052 0.000001795 22 6 0.000000049 -0.000001724 -0.000000710 23 6 -0.000000331 0.000001555 -0.000000013 24 6 0.000000123 -0.000000917 -0.000000529 25 6 0.000000243 0.000000185 0.000002275 26 6 0.000000140 -0.000001588 -0.000000630 27 6 -0.000000054 -0.000000204 -0.000000360 28 6 0.000000113 -0.000001441 -0.000000539 29 6 0.000000051 -0.000000141 -0.000000114 30 6 0.000000068 -0.000000751 -0.000000250 31 6 0.000000181 -0.000000578 -0.000000096 32 1 -0.000000204 -0.000000318 -0.000001032 33 1 0.000000307 -0.000000616 0.000000623 34 1 0.000000217 -0.000000835 0.000000368 35 1 -0.000000527 0.000000977 -0.000001052 36 1 -0.000000552 0.000001073 -0.000001349 37 1 -0.000000623 0.000000458 -0.000001923 38 1 0.000000081 0.000000886 0.000000916 39 1 -0.000000244 0.000001883 0.000000353 40 1 -0.000000185 0.000000470 -0.000000420 41 1 -0.000000396 0.000002619 0.000000323 42 1 0.000000632 -0.000000744 0.000001415 43 1 0.000000213 -0.000002322 -0.000000959 44 1 0.000000637 0.000000946 0.000002868 45 1 0.000000141 -0.000002122 -0.000000860 46 1 -0.000000118 0.000000238 -0.000000203 47 1 0.000000211 -0.000001953 -0.000000580 48 1 -0.000000074 0.000000441 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002880 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000484 RMS 0.000000078 Search for a local minimum. Step number 134 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 2.27D-11 DEPred=-3.32D-11 R=-6.86D-01 Trust test=-6.86D-01 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-9.67463125D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45499 0.54501 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 -0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 -0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 -0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 -0.00000 0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 -0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 -0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04371 R43 2.61725 0.00000 -0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 -0.00000 0.00000 -0.00000 2.05015 R45 2.61893 0.00000 -0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 -0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 0.00000 1.95691 A7 1.79345 -0.00000 -0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 -0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 -0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 0.00000 1.93151 A12 1.91931 -0.00000 -0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 -0.00000 0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 -0.00000 0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 -0.00000 -0.00000 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1.98159 0.00000 -0.00000 0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 -0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 -0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 -0.00000 -0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 -0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 0.00000 -0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 -0.00000 -0.00000 0.00000 -0.00000 2.00005 A46 2.07766 0.00000 -0.00000 0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 -0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 -0.00000 0.00000 -0.00000 2.11041 A50 2.12408 0.00000 0.00000 -0.00000 0.00000 2.12408 A51 2.06651 -0.00000 -0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 -0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 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0.00000 2.11072 A73 2.07414 -0.00000 -0.00000 -0.00000 -0.00000 2.07413 A74 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A75 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A76 2.09851 -0.00000 0.00000 -0.00000 -0.00000 2.09851 A77 2.09331 -0.00000 -0.00000 0.00000 -0.00000 2.09331 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 0.00000 -0.00000 0.00000 -0.00000 2.09201 A82 2.09502 -0.00000 0.00000 -0.00000 0.00000 2.09502 A83 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D3 -0.00413 -0.00000 -0.00000 -0.00000 -0.00000 -0.00413 D4 3.13416 -0.00000 0.00000 -0.00000 0.00000 3.13417 D5 -2.80321 0.00000 -0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 -0.00000 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0.00000 0.00000 0.00561 D25 -3.14078 -0.00000 -0.00000 0.00000 -0.00000 -3.14078 D26 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D27 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00822 -0.00000 -0.00000 -0.00000 -0.00000 -0.00823 D29 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D30 -0.92511 -0.00000 -0.00000 0.00000 -0.00000 -0.92512 D31 1.24543 -0.00000 -0.00000 0.00000 -0.00000 1.24543 D32 -2.98993 -0.00000 -0.00000 0.00000 -0.00000 -2.98993 D33 -2.99522 -0.00000 -0.00000 0.00000 -0.00000 -2.99522 D34 -0.82468 0.00000 -0.00000 0.00000 -0.00000 -0.82468 D35 1.22315 -0.00000 -0.00000 0.00000 -0.00000 1.22314 D36 1.17134 0.00000 -0.00000 0.00000 -0.00000 1.17134 D37 -2.94130 0.00000 -0.00000 0.00000 -0.00000 -2.94130 D38 -0.89347 0.00000 -0.00000 0.00000 -0.00000 -0.89348 D39 1.15900 -0.00000 0.00000 0.00000 0.00000 1.15900 D40 -0.92547 -0.00000 0.00000 0.00000 0.00000 -0.92547 D41 -3.02598 -0.00000 0.00000 0.00000 0.00000 -3.02598 D42 -3.07282 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.442123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595305 2.560098 2 9 0 -3.572668 -1.272254 1.666716 3 9 0 -6.950207 -1.307322 -1.571070 4 8 0 -0.926174 0.488286 -1.189493 5 7 0 -2.337243 2.045233 0.855961 6 7 0 1.552297 -0.731094 0.280556 7 7 0 -2.056183 2.825215 -0.211352 8 7 0 -3.813783 3.660741 0.926652 9 7 0 8.536334 1.812216 -1.368957 10 6 0 -1.598768 -0.113591 -0.111401 11 6 0 -0.842050 -1.436832 0.230533 12 6 0 -1.565811 0.843144 1.104094 13 6 0 -3.049143 -0.441385 -0.492667 14 6 0 -0.675953 -2.318599 -1.010139 15 6 0 0.497081 -1.198521 0.876669 16 6 0 -3.964459 -0.998945 0.401762 17 6 0 -3.519976 -0.193052 -1.784363 18 6 0 2.634597 -0.650796 1.128936 19 6 0 -5.275869 -1.299030 0.071126 20 6 0 -4.827798 -0.476994 -2.166571 21 6 0 -3.386772 2.555514 1.518539 22 6 0 2.388949 -1.078351 2.411134 23 6 0 -5.685241 -1.026162 -1.225824 24 6 0 3.909276 -0.131163 0.612461 25 6 0 -2.971899 3.777370 -0.126802 26 6 0 5.071610 -0.109694 1.399188 27 6 0 3.974869 0.359435 -0.700563 28 6 0 6.261750 0.388704 0.895836 29 6 0 5.160106 0.859902 -1.215741 30 6 0 6.313197 0.878178 -0.418286 31 6 0 7.538592 1.392820 -0.942205 32 1 0 -1.464041 -1.965963 0.958901 33 1 0 -0.528802 1.131600 1.293854 34 1 0 -1.974404 0.369039 1.996209 35 1 0 -0.042107 -1.822168 -1.746418 36 1 0 -1.646868 -2.529396 -1.465639 37 1 0 -0.212389 -3.269221 -0.733911 38 1 0 -1.187106 1.430082 -1.201682 39 1 0 -2.826933 0.228605 -2.503491 40 1 0 -5.949625 -1.729864 0.802065 41 1 0 -5.179905 -0.279702 -3.172797 42 1 0 -3.793317 2.101917 2.411742 43 1 0 3.058311 -1.114285 3.258708 44 1 0 -3.024268 4.579914 -0.849848 45 1 0 5.054339 -0.489689 2.415208 46 1 0 3.078604 0.343197 -1.310239 47 1 0 7.153838 0.399510 1.512850 48 1 0 5.198801 1.238001 -2.231858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610429 4.273331 6.297522 0.000000 5 N 5.076683 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336624 8.720845 3.129017 4.813273 7 N 5.930684 4.755641 6.548142 2.773971 1.351490 8 N 7.158662 4.994024 6.384153 4.783390 2.189757 9 N 9.352237 12.859128 15.798902 9.556362 11.101316 10 C 3.861746 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673152 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916888 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231485 1.352149 3.591915 3.738331 3.481544 17 C 6.260154 3.616268 3.612973 2.746980 3.657880 18 C 2.537916 6.261434 9.979455 4.399057 5.662355 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136316 4.658346 21 C 5.961508 3.835143 6.096331 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138960 5.874711 23 C 7.499629 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641533 11.139099 5.197338 6.619288 25 C 7.073817 5.392248 6.615658 4.016513 2.090194 26 C 4.702538 8.726206 12.441095 6.559898 7.734979 27 C 4.976473 8.076616 11.085718 4.927056 6.716207 28 C 6.077493 10.003441 13.546880 7.484970 8.757189 29 C 6.293999 9.440127 12.307835 6.097671 7.868113 30 C 6.766618 10.329662 13.491598 7.290766 8.821328 31 C 8.191202 11.720460 14.751662 8.516549 10.059382 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272558 3.896493 7.442484 2.595914 2.072904 34 H 3.416604 2.314488 6.347778 3.355846 2.059476 35 H 4.387104 4.941331 6.929478 2.535733 5.195846 36 H 4.784283 3.885969 5.443343 3.114813 5.176261 37 H 3.821650 4.587195 7.067395 3.851740 5.940212 38 H 5.206643 4.606651 6.390866 0.977350 2.436210 39 H 6.469806 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570399 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755788 5.451325 42 H 5.869990 3.462482 6.119776 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183110 6.698339 44 H 8.006801 6.393880 7.112854 4.610724 3.131517 45 H 4.433281 8.694705 12.675491 7.051017 7.968222 46 H 4.908832 7.464005 10.167070 4.009225 6.076244 47 H 6.775794 10.857090 14.537810 8.520395 9.655077 48 H 7.117698 9.921639 12.430354 6.258108 8.184021 6 7 8 9 10 6 N 0.000000 7 N 5.090229 0.000000 8 N 6.964228 2.254399 0.000000 9 N 7.613546 10.703626 12.696938 0.000000 10 C 3.234834 2.975869 4.497713 10.392808 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588737 2.428883 3.608839 10.445497 1.547208 13 C 4.674938 3.425753 4.407559 11.835111 1.535057 14 C 3.025089 5.385343 7.024931 10.102406 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524584 4.317595 4.691576 12.934755 2.577534 17 C 5.502848 3.704995 4.720979 12.228993 2.548756 18 C 1.377523 5.990195 7.759631 6.865595 4.443917 19 C 6.854944 5.239806 5.241083 14.231325 3.867771 20 C 6.838026 4.733847 5.264703 13.582219 3.844791 21 C 6.060429 2.199029 1.324460 12.290263 3.602469 22 C 2.315154 6.471048 7.945853 7.773982 4.816205 23 C 7.398526 5.388164 5.486580 14.502760 4.332895 24 C 2.454675 6.708616 8.609465 5.395591 5.555432 25 C 6.400042 1.323738 1.353564 11.740706 4.126173 26 C 3.744736 7.874831 9.663834 4.833288 6.839287 27 C 2.832085 6.533987 8.614497 4.833661 5.624615 28 C 4.879700 8.737876 10.593562 3.511325 7.940691 29 C 4.217400 7.546263 9.641848 3.511309 6.917343 30 C 5.073885 8.595365 10.588071 2.592014 7.979785 31 C 6.468531 9.728598 11.726573 1.163399 9.297895 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971090 2.732558 4.162030 9.472618 2.161034 34 H 4.073251 3.303456 3.919512 11.130261 2.194551 35 H 2.800213 5.292552 7.171690 9.324209 2.831203 36 H 4.064203 5.514765 6.981144 11.070526 2.769908 37 H 3.253513 6.388646 7.984478 10.137279 3.502509 38 H 3.791047 1.918969 4.050318 9.732383 1.934193 39 H 5.277272 3.548287 4.951697 11.529043 2.710643 40 H 7.586063 6.077389 5.799652 15.069926 4.730404 41 H 7.579706 5.307382 5.847979 13.991610 4.714263 42 H 6.414319 3.228223 2.153102 12.899531 4.011330 43 H 3.359212 7.329327 8.687062 7.745219 5.835016 44 H 7.101378 2.103291 2.150387 11.898619 4.960478 45 H 4.108445 8.273266 9.903811 5.634089 7.126643 46 H 2.452417 5.808098 7.969616 5.652280 4.850122 47 H 5.845860 9.678916 11.457224 3.494545 8.916814 48 H 4.846292 7.696524 9.852539 3.494774 7.247764 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876086 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587006 6.197631 4.757831 2.438891 23 C 5.074063 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582790 7.052455 5.333107 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711955 8.344805 6.612005 4.731267 27 C 5.224579 5.847213 7.072572 5.375672 4.124306 28 C 7.364726 7.843507 9.450382 7.687260 5.979219 29 C 6.587304 7.114764 8.343138 6.648664 5.509908 30 C 7.548364 8.024814 9.455167 7.708301 6.310055 31 C 8.922859 9.347708 10.754837 9.014322 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466706 4.151375 2.579911 34 H 2.767853 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626443 43 H 4.948404 5.464100 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359032 6.879088 8.609558 6.922006 4.861908 46 H 4.573184 5.258283 6.231635 4.612150 3.718027 47 H 8.303657 8.740490 10.432163 8.663673 6.875380 48 H 7.050530 7.552778 8.594981 6.975295 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770291 4.299014 6.832942 4.530034 4.985248 22 C 6.664059 7.300777 1.373746 8.017092 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806560 1.470228 9.274903 9.174915 25 C 4.906907 4.337297 7.253849 5.578287 5.069973 26 C 9.134341 9.162822 2.510949 10.499933 10.528430 27 C 8.129775 7.592929 2.482733 9.429854 8.963020 28 C 10.331749 10.158941 3.780362 11.689536 11.537151 29 C 9.451419 8.762184 3.762700 10.734364 10.121739 30 C 10.479804 9.985239 4.273612 11.801958 11.358466 31 C 11.825691 11.203399 5.702207 13.133290 12.566737 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748346 34 H 2.893780 4.122798 4.799491 4.169900 5.117262 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347139 4.128570 3.849931 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790501 7.109226 4.386671 5.355547 43 H 7.582529 8.339970 2.220425 8.924873 9.593253 44 H 5.794320 4.888788 7.956046 6.362380 5.528001 45 H 9.254838 9.552135 2.745106 10.623697 10.892635 46 H 7.371366 6.637290 2.671093 8.625677 7.994824 47 H 11.260849 11.187183 4.655543 12.627796 12.564474 48 H 9.793121 8.846764 4.630079 11.020842 10.172421 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 5.063881 8.855661 0.000000 24 C 7.827613 2.538461 9.809947 0.000000 25 C 2.090980 7.665366 5.625299 7.948188 0.000000 26 C 8.869149 3.026384 11.110376 1.403718 9.062889 27 C 7.996308 3.776907 9.773100 1.403218 7.763315 28 C 9.908421 4.409871 12.216132 2.425840 9.888838 29 C 9.132388 4.958866 11.008128 2.426748 8.707865 30 C 10.032654 5.218558 12.175432 2.803577 9.731561 31 C 11.259250 6.623473 13.446251 4.232192 10.808394 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826940 6.131359 4.664268 3.871316 34 H 2.646437 4.615837 5.108658 6.064870 4.137499 35 H 6.403970 4.873247 5.722727 4.902778 6.523930 36 H 6.147268 5.781239 4.315747 6.398497 6.582058 37 H 7.005554 4.632297 5.935099 5.352406 7.591964 38 H 3.674878 5.668584 5.125128 5.630426 3.138569 39 H 4.680241 7.284717 3.372950 7.430686 4.273569 40 H 5.044405 8.517359 2.162736 9.989481 6.329240 41 H 5.767357 9.439580 2.145524 9.847001 5.532920 42 H 1.081130 6.952303 5.157144 8.219124 3.150568 43 H 7.618052 1.080610 9.826927 2.948440 8.470738 44 H 3.136696 8.482505 6.216930 8.509208 1.081487 45 H 9.018295 2.729623 11.352686 2.165551 9.438756 46 H 7.395771 4.042900 8.870583 2.147512 7.057099 47 H 10.758850 5.069039 13.205106 3.408739 10.799488 48 H 9.461151 5.900688 11.162477 3.409931 8.811355 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452758 1.428615 32 H 6.808402 6.143537 8.076899 7.522892 8.394714 33 H 5.737293 4.985679 6.842654 6.223790 7.057521 34 H 7.087449 6.531962 8.309359 7.839566 8.647158 35 H 6.243197 4.689275 7.183877 5.876916 7.031763 36 H 7.694164 6.366680 8.754320 7.608199 8.721878 37 H 6.515625 5.540883 7.612554 6.793049 7.738463 38 H 6.950321 5.295601 7.808297 6.372786 7.561273 39 H 8.816595 7.037910 9.704908 8.114779 9.397447 40 H 11.155678 10.252739 12.394145 11.584669 12.596347 41 H 11.226108 9.504226 12.161908 10.585112 11.875159 42 H 9.192575 8.547947 10.312005 9.739868 10.566373 43 H 2.918971 4.322934 4.254899 5.323124 5.299479 44 H 9.622569 8.174512 10.336528 8.997575 10.053724 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375622 3.252962 0.000000 34 H 10.008971 2.605516 1.778923 0.000000 35 H 8.273446 3.059628 4.266717 4.747886 0.000000 36 H 10.001522 2.495852 4.718873 4.526875 1.776025 37 H 9.047415 2.476030 4.855839 4.878031 1.774296 38 H 8.729635 4.034592 2.598106 3.460081 3.490687 39 H 10.546901 4.319926 4.529530 4.581903 3.540352 40 H 13.954413 4.494530 6.149403 4.651211 6.434443 41 H 13.020485 5.807068 6.601174 6.116758 5.550741 42 H 11.839086 4.907537 3.584445 2.546366 6.838152 43 H 6.633715 5.144525 4.666051 5.396515 5.930007 44 H 11.033590 6.968098 4.765888 5.189772 7.119254 45 H 4.581220 6.840285 5.920936 7.093391 6.713300 46 H 4.596591 5.578248 4.518436 6.038722 3.823336 47 H 2.676191 8.953780 7.720549 9.141081 8.206114 48 H 2.676153 8.052316 6.726619 8.371769 6.088301 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410179 7.181038 4.505611 5.348151 4.682229 43 H 6.816209 5.593052 6.662766 8.345202 9.357187 44 H 7.267648 8.338407 3.663386 4.659116 7.148414 45 H 8.007969 6.736555 7.464787 9.317940 11.190509 46 H 5.532272 4.920606 4.403338 6.025974 9.500965 47 H 9.741783 8.530465 8.831880 10.759926 13.294368 48 H 7.851341 7.199991 6.471318 8.093521 11.928970 41 42 43 44 45 41 H 0.000000 42 H 6.227505 0.000000 43 H 10.484702 7.616174 0.000000 44 H 5.801614 4.167719 9.289882 0.000000 45 H 11.662317 9.219406 2.255159 10.080941 0.000000 46 H 8.488822 8.010590 4.795826 7.443573 4.298394 47 H 13.211277 11.115143 4.702440 11.253976 2.452106 48 H 10.531207 10.157143 6.345176 8.983162 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711364418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2236. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3219 509. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001578 -0.000001058 2 9 -0.000000031 -0.000000394 -0.000000414 3 9 -0.000000374 0.000001978 -0.000000062 4 8 -0.000000052 0.000000827 0.000000296 5 7 0.000000507 -0.000000215 0.000001318 6 7 -0.000000051 -0.000000384 -0.000000645 7 7 0.000000347 0.000000428 0.000001833 8 7 0.000000700 0.000000153 0.000002293 9 7 0.000000123 -0.000000538 0.000000055 10 6 -0.000000015 0.000000314 0.000000039 11 6 -0.000000209 0.000000000 -0.000000785 12 6 0.000000202 -0.000000347 0.000000593 13 6 -0.000000132 0.000000751 0.000000027 14 6 -0.000000487 0.000000679 -0.000001309 15 6 -0.000000161 -0.000000593 -0.000000786 16 6 -0.000000153 0.000000368 -0.000000171 17 6 -0.000000275 0.000001565 0.000000151 18 6 0.000000041 -0.000001056 -0.000000672 19 6 -0.000000215 0.000000783 -0.000000255 20 6 -0.000000330 0.000001979 0.000000195 21 6 0.000000553 -0.000000341 0.000001733 22 6 0.000000080 -0.000001727 -0.000000990 23 6 -0.000000301 0.000001589 -0.000000056 24 6 -0.000000015 -0.000000965 -0.000000571 25 6 0.000000461 0.000000576 0.000002474 26 6 0.000000094 -0.000001598 -0.000000678 27 6 -0.000000040 -0.000000220 -0.000000255 28 6 0.000000144 -0.000001506 -0.000000473 29 6 -0.000000079 -0.000000108 -0.000000142 30 6 0.000000057 -0.000000751 -0.000000222 31 6 0.000000165 -0.000000607 -0.000000105 32 1 -0.000000228 -0.000000320 -0.000001028 33 1 0.000000302 -0.000000664 0.000000636 34 1 0.000000248 -0.000000841 0.000000367 35 1 -0.000000482 0.000001009 -0.000001106 36 1 -0.000000575 0.000001092 -0.000001334 37 1 -0.000000604 0.000000452 -0.000001906 38 1 0.000000074 0.000000868 0.000000877 39 1 -0.000000243 0.000001868 0.000000371 40 1 -0.000000199 0.000000467 -0.000000413 41 1 -0.000000395 0.000002613 0.000000337 42 1 0.000000549 -0.000000812 0.000001585 43 1 0.000000150 -0.000002335 -0.000001037 44 1 0.000000609 0.000000930 0.000002890 45 1 0.000000170 -0.000002168 -0.000000884 46 1 -0.000000095 0.000000278 -0.000000194 47 1 0.000000214 -0.000001979 -0.000000602 48 1 -0.000000060 0.000000478 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002890 RMS 0.000000896 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 0.000000020 Search for a local minimum. Step number 135 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -2.23D-11 DEPred=-3.44D-11 R= 6.47D-01 Trust test= 6.47D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-5.30336934D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 -0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 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2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 -0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 -0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.232241D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595309 2.560100 2 9 0 -3.572668 -1.272248 1.666720 3 9 0 -6.950209 -1.307324 -1.571063 4 8 0 -0.926173 0.488278 -1.189497 5 7 0 -2.337237 2.045235 0.855952 6 7 0 1.552295 -0.731094 0.280559 7 7 0 -2.056176 2.825214 -0.211365 8 7 0 -3.813775 3.660747 0.926634 9 7 0 8.536327 1.812232 -1.368951 10 6 0 -1.598767 -0.113594 -0.111402 11 6 0 -0.842051 -1.436834 0.230537 12 6 0 -1.565808 0.843146 1.104089 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675955 -2.318607 -1.010132 15 6 0 0.497080 -1.198523 0.876672 16 6 0 -3.964459 -0.998943 0.401766 17 6 0 -3.519977 -0.193059 -1.784362 18 6 0 2.634596 -0.650798 1.128937 19 6 0 -5.275870 -1.299028 0.071131 20 6 0 -4.827799 -0.477001 -2.166568 21 6 0 -3.386767 2.555522 1.518526 22 6 0 2.388950 -1.078356 2.411135 23 6 0 -5.685242 -1.026164 -1.225819 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971889 3.777371 -0.126818 26 6 0 5.071617 -0.109725 1.399178 27 6 0 3.974858 0.359469 -0.700549 28 6 0 6.261756 0.388677 0.895827 29 6 0 5.160093 0.859940 -1.215726 30 6 0 6.313193 0.878186 -0.418282 31 6 0 7.538587 1.392833 -0.942201 32 1 0 -1.464043 -1.965962 0.958906 33 1 0 -0.528799 1.131600 1.293849 34 1 0 -1.974402 0.369045 1.996206 35 1 0 -0.042109 -1.822179 -1.746413 36 1 0 -1.646871 -2.529404 -1.465631 37 1 0 -0.212392 -3.269228 -0.733900 38 1 0 -1.187103 1.430074 -1.201689 39 1 0 -2.826934 0.228595 -2.503493 40 1 0 -5.949626 -1.729858 0.802073 41 1 0 -5.179906 -0.279712 -3.172795 42 1 0 -3.793314 2.101928 2.411731 43 1 0 3.058313 -1.114289 3.258709 44 1 0 -3.024257 4.579912 -0.849868 45 1 0 5.054354 -0.489750 2.415187 46 1 0 3.078587 0.343255 -1.310217 47 1 0 7.153851 0.399458 1.512832 48 1 0 5.198781 1.238067 -2.231833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610433 4.273331 6.297522 0.000000 5 N 5.076689 3.631711 6.197545 2.932418 0.000000 6 N 2.562273 5.336622 8.720844 3.129015 4.813268 7 N 5.930689 4.755643 6.548145 2.773971 1.351490 8 N 7.158669 4.994026 6.384155 4.783390 2.189758 9 N 9.352237 12.859124 15.798901 9.556358 11.101301 10 C 3.861749 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673159 2.969668 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916885 4.080607 6.379937 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481545 17 C 6.260155 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261433 9.979455 4.399058 5.662353 19 C 6.538940 2.333992 2.345268 4.868624 4.520575 20 C 7.406454 4.111189 2.355565 4.136316 4.658347 21 C 5.961516 3.835145 6.096332 4.202547 1.341979 22 C 1.712090 6.011043 10.155305 5.138962 5.874714 23 C 7.499630 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641531 11.139098 5.197337 6.619282 25 C 7.073823 5.392250 6.615663 4.016512 2.090195 26 C 4.702538 8.726208 12.441096 6.559904 7.734990 27 C 4.976473 8.076609 11.085715 4.927044 6.716178 28 C 6.077492 10.003442 13.546881 7.484973 8.757195 29 C 6.293998 9.440119 12.307832 6.097661 7.868084 30 C 6.766618 10.329659 13.491597 7.290763 8.821316 31 C 8.191201 11.720457 14.751661 8.516545 10.059368 32 H 2.768307 2.329923 6.077217 3.305788 4.106430 33 H 3.272565 3.896493 7.442484 2.595915 2.072904 34 H 3.416611 2.314488 6.347777 3.355846 2.059477 35 H 4.387102 4.941331 6.929478 2.535732 5.195846 36 H 4.784280 3.885970 5.443343 3.114812 5.176261 37 H 3.821645 4.587195 7.067395 3.851740 5.940212 38 H 5.206648 4.606651 6.390866 0.977350 2.436210 39 H 6.469808 4.494366 4.497763 2.325277 3.850436 40 H 6.940889 2.570399 2.609880 5.841366 5.225283 41 H 8.361935 5.195118 2.599135 4.755788 5.451326 42 H 5.869999 3.462482 6.119774 4.877828 2.131624 43 H 2.446471 6.821238 11.114606 6.183112 6.698343 44 H 8.006808 6.393883 7.112860 4.610724 3.131517 45 H 4.433280 8.694712 12.675494 7.051028 7.968249 46 H 4.908832 7.463993 10.167064 4.009203 6.076197 47 H 6.775794 10.857094 14.537813 8.520402 9.655093 48 H 7.117698 9.921628 12.430349 6.258092 8.183978 6 7 8 9 10 6 N 0.000000 7 N 5.090223 0.000000 8 N 6.964223 2.254399 0.000000 9 N 7.613547 10.703609 12.696919 0.000000 10 C 3.234832 2.975870 4.497713 10.392804 0.000000 11 C 2.496691 4.453586 5.941467 10.053297 1.562213 12 C 3.588733 2.428883 3.608840 10.445487 1.547209 13 C 4.674937 3.425755 4.407560 11.835108 1.535057 14 C 3.025091 5.385343 7.024930 10.102412 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524583 4.317597 4.691578 12.934752 2.577534 17 C 5.502847 3.704998 4.720979 12.228991 2.548756 18 C 1.377523 5.990192 7.759629 6.865595 4.443917 19 C 6.854943 5.239809 5.241085 14.231323 3.867771 20 C 6.838026 4.733850 5.264704 13.582218 3.844791 21 C 6.060424 2.199029 1.324461 12.290247 3.602469 22 C 2.315154 6.471051 7.945857 7.773981 4.816207 23 C 7.398526 5.388168 5.486582 14.502758 4.332896 24 C 2.454675 6.708609 8.609458 5.395591 5.555430 25 C 6.400036 1.323738 1.353564 11.740686 4.126173 26 C 3.744735 7.874842 9.663848 4.833288 6.839291 27 C 2.832086 6.533954 8.614463 4.833662 5.624605 28 C 4.879699 8.737881 10.593570 3.511325 7.940694 29 C 4.217401 7.546229 9.641813 3.511309 6.917333 30 C 5.073885 8.595351 10.588056 2.592014 7.979782 31 C 6.468531 9.728582 11.726556 1.163399 9.297891 32 H 3.329167 4.967446 6.097716 10.940799 2.143590 33 H 2.971084 2.732558 4.162031 9.472606 2.161034 34 H 4.073248 3.303456 3.919513 11.130252 2.194551 35 H 2.800215 5.292551 7.171689 9.324215 2.831203 36 H 4.064205 5.514766 6.981144 11.070532 2.769908 37 H 3.253517 6.388646 7.984478 10.137288 3.502509 38 H 3.791044 1.918970 4.050317 9.732375 1.934193 39 H 5.277271 3.548288 4.951697 11.529041 2.710643 40 H 7.586062 6.077392 5.799655 15.069923 4.730404 41 H 7.579705 5.307384 5.847979 13.991609 4.714263 42 H 6.414315 3.228223 2.153102 12.899516 4.011330 43 H 3.359212 7.329330 8.687067 7.745218 5.835018 44 H 7.101372 2.103291 2.150387 11.898596 4.960478 45 H 4.108443 8.273294 9.903844 5.634089 7.126652 46 H 2.452419 5.808044 7.969561 5.652280 4.850104 47 H 5.845859 9.678932 11.457245 3.494545 8.916820 48 H 4.846294 7.696474 9.852485 3.494774 7.247750 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458238 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834034 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587009 6.197632 4.757829 2.438891 23 C 5.074063 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582786 7.052454 5.333109 3.584987 25 C 5.643744 3.478775 4.235296 6.573621 6.148192 26 C 6.172391 6.711964 8.344808 6.611999 4.731267 27 C 5.224580 5.847191 7.072564 5.375685 4.124306 28 C 7.364725 7.843512 9.450384 7.687256 5.979219 29 C 6.587305 7.114744 8.343131 6.648676 5.509908 30 C 7.548364 8.024806 9.455165 7.708305 6.310055 31 C 8.922859 9.347699 10.754834 9.014327 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950884 40 H 5.147800 5.092094 3.427727 5.607345 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931636 6.400640 5.626443 43 H 4.948404 5.464104 7.199071 5.798115 3.498729 44 H 6.490804 4.461888 5.034050 7.289017 6.983628 45 H 6.359030 6.879109 8.609565 6.921992 4.861906 46 H 4.573187 5.258248 6.231623 4.612174 3.718029 47 H 8.303656 8.740502 10.432167 8.663665 6.875379 48 H 7.050533 7.552748 8.594970 6.975314 6.140502 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648121 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770292 4.299013 6.832940 4.530034 4.985247 22 C 6.664059 7.300779 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274902 9.174915 25 C 4.906910 4.337300 7.253846 5.578291 5.069976 26 C 9.134343 9.162825 2.510949 10.499935 10.528432 27 C 8.129769 7.592923 2.482733 9.429849 8.963016 28 C 10.331751 10.158943 3.780362 11.689537 11.537153 29 C 9.451412 8.762179 3.762700 10.734359 10.121734 30 C 10.479801 9.985238 4.273612 11.801956 11.358465 31 C 11.825688 11.203398 5.702207 13.133288 12.566736 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491909 3.634723 5.471532 5.748346 34 H 2.893779 4.122798 4.799490 4.169900 5.117261 35 H 4.547222 3.840708 4.099331 5.565016 4.988874 36 H 3.346745 3.011415 5.347140 4.128571 3.849931 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023046 2.901098 4.936318 5.078000 4.221681 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657949 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790499 7.109225 4.386670 5.355545 43 H 7.582530 8.339971 2.220425 8.924874 9.593254 44 H 5.794324 4.888791 7.956042 6.362384 5.528005 45 H 9.254844 9.552141 2.745105 10.623702 10.892639 46 H 7.371355 6.637280 2.671094 8.625668 7.994817 47 H 11.260853 11.187187 4.655543 12.627799 12.564477 48 H 9.793111 8.846756 4.630079 11.020834 10.172415 21 22 23 24 25 21 C 0.000000 22 C 6.881913 0.000000 23 C 5.063881 8.855661 0.000000 24 C 7.827607 2.538461 9.809946 0.000000 25 C 2.090980 7.665369 5.625303 7.948181 0.000000 26 C 8.869162 3.026385 11.110377 1.403718 9.062901 27 C 7.996278 3.776906 9.773096 1.403218 7.763280 28 C 9.908429 4.409872 12.216133 2.425840 9.888845 29 C 9.132357 4.958865 11.008124 2.426748 8.707828 30 C 10.032642 5.218557 12.175430 2.803577 9.731545 31 C 11.259235 6.623472 13.446249 4.232192 10.808375 32 H 4.945084 4.212169 4.845076 5.688502 6.036412 33 H 3.200939 3.826943 6.131360 4.664263 3.871316 34 H 2.646437 4.615840 5.108658 6.064866 4.137499 35 H 6.403970 4.873246 5.722727 4.902780 6.523930 36 H 6.147267 5.781238 4.315748 6.398498 6.582059 37 H 7.005554 4.632294 5.935099 5.352409 7.591964 38 H 3.674878 5.668587 5.125128 5.630423 3.138568 39 H 4.680239 7.284719 3.372950 7.430686 4.273571 40 H 5.044406 8.517359 2.162736 9.989479 6.329244 41 H 5.767356 9.439581 2.145524 9.847001 5.532923 42 H 1.081130 6.952308 5.157143 8.219119 3.150568 43 H 7.618057 1.080610 9.826927 2.948439 8.470742 44 H 3.136696 8.482508 6.216934 8.509200 1.081487 45 H 9.018326 2.729624 11.352691 2.165551 9.438787 46 H 7.395722 4.042899 8.870576 2.147512 7.057042 47 H 10.758869 5.069039 13.205109 3.408739 10.799507 48 H 9.461105 5.900687 11.162471 3.409931 8.811299 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808400 6.143539 8.076898 7.522894 8.394714 33 H 5.737303 4.985653 6.842660 6.223766 7.057511 34 H 7.087458 6.531943 8.309364 7.839548 8.647151 35 H 6.243191 4.689290 7.183873 5.876930 7.031768 36 H 7.694158 6.366692 8.754317 7.608211 8.721882 37 H 6.515615 5.540904 7.612547 6.793069 7.738470 38 H 6.950329 5.295581 7.808303 6.372767 7.561266 39 H 8.816599 7.037904 9.704911 8.114773 9.397446 40 H 11.155679 10.252733 12.394146 11.584664 12.596345 41 H 11.226111 9.504223 12.161910 10.585108 11.875159 42 H 9.192588 8.547920 10.312014 9.739840 10.566362 43 H 2.918972 4.322932 4.254899 5.323122 5.299478 44 H 9.622581 8.174475 10.336534 8.997535 10.053706 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375612 3.252961 0.000000 34 H 10.008963 2.605516 1.778923 0.000000 35 H 8.273452 3.059628 4.266716 4.747886 0.000000 36 H 10.001527 2.495852 4.718873 4.526875 1.776026 37 H 9.047424 2.476030 4.855838 4.878031 1.774296 38 H 8.729627 4.034592 2.598107 3.460081 3.490686 39 H 10.546900 4.319926 4.529530 4.581902 3.540352 40 H 13.954411 4.494530 6.149403 4.651210 6.434444 41 H 13.020484 5.807068 6.601175 6.116757 5.550741 42 H 11.839073 4.907538 3.584446 2.546366 6.838151 43 H 6.633713 5.144525 4.666054 5.396518 5.930005 44 H 11.033570 6.968098 4.765887 5.189772 7.119253 45 H 4.581221 6.840282 5.920961 7.093412 6.713286 46 H 4.596591 5.578252 4.518393 6.038692 3.823364 47 H 2.676191 8.953778 7.720563 9.141093 8.206106 48 H 2.676153 8.052319 6.726584 8.371742 6.088322 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174312 4.711905 2.413978 0.000000 40 H 4.929042 6.135530 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769812 2.498563 4.300578 42 H 6.410178 7.181038 4.505611 5.348149 4.682229 43 H 6.816208 5.593049 6.662769 8.345204 9.357187 44 H 7.267649 8.338407 3.663385 4.659118 7.148419 45 H 8.007956 6.736532 7.464805 9.317947 11.190513 46 H 5.532294 4.920642 4.403301 6.025963 9.500958 47 H 9.741775 8.530451 8.831891 10.759931 13.294370 48 H 7.851360 7.200021 6.471288 8.093512 11.928962 41 42 43 44 45 41 H 0.000000 42 H 6.227502 0.000000 43 H 10.484704 7.616180 0.000000 44 H 5.801618 4.167719 9.289885 0.000000 45 H 11.662321 9.219438 2.255162 10.080972 0.000000 46 H 8.488815 8.010546 4.795824 7.443512 4.298394 47 H 13.211280 11.115162 4.702441 11.253995 2.452106 48 H 10.531201 10.157101 6.345173 8.983101 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8712272814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3370 687. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 350 253. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000002 -0.000001599 -0.000001093 2 9 -0.000000020 -0.000000389 -0.000000405 3 9 -0.000000394 0.000001977 -0.000000068 4 8 -0.000000091 0.000000845 0.000000342 5 7 0.000000193 -0.000000046 0.000001415 6 7 -0.000000197 -0.000000452 -0.000000650 7 7 0.000000616 0.000000540 0.000001599 8 7 0.000000729 -0.000000093 0.000002678 9 7 0.000000070 -0.000000572 0.000000076 10 6 -0.000000090 0.000000320 0.000000029 11 6 -0.000000203 0.000000009 -0.000000766 12 6 0.000000297 -0.000000514 0.000000538 13 6 -0.000000140 0.000000775 0.000000024 14 6 -0.000000473 0.000000679 -0.000001314 15 6 -0.000000034 -0.000000552 -0.000000817 16 6 -0.000000122 0.000000402 -0.000000243 17 6 -0.000000211 0.000001572 0.000000240 18 6 -0.000000042 -0.000001055 -0.000000813 19 6 -0.000000206 0.000000780 -0.000000243 20 6 -0.000000325 0.000001989 0.000000162 21 6 0.000000385 -0.000000247 0.000001803 22 6 0.000000058 -0.000001749 -0.000000822 23 6 -0.000000323 0.000001567 -0.000000020 24 6 0.000000097 -0.000000937 -0.000000531 25 6 0.000000516 0.000000405 0.000002324 26 6 0.000000122 -0.000001582 -0.000000658 27 6 -0.000000044 -0.000000217 -0.000000316 28 6 0.000000116 -0.000001471 -0.000000512 29 6 0.000000020 -0.000000117 -0.000000129 30 6 0.000000052 -0.000000752 -0.000000238 31 6 0.000000158 -0.000000600 -0.000000096 32 1 -0.000000212 -0.000000319 -0.000001030 33 1 0.000000297 -0.000000637 0.000000635 34 1 0.000000243 -0.000000825 0.000000353 35 1 -0.000000502 0.000000993 -0.000001081 36 1 -0.000000555 0.000001088 -0.000001333 37 1 -0.000000610 0.000000454 -0.000001912 38 1 0.000000079 0.000000883 0.000000890 39 1 -0.000000253 0.000001870 0.000000366 40 1 -0.000000197 0.000000467 -0.000000418 41 1 -0.000000403 0.000002617 0.000000321 42 1 0.000000608 -0.000000752 0.000001460 43 1 0.000000180 -0.000002332 -0.000001001 44 1 0.000000613 0.000000976 0.000002848 45 1 0.000000156 -0.000002142 -0.000000881 46 1 -0.000000112 0.000000254 -0.000000203 47 1 0.000000211 -0.000001960 -0.000000594 48 1 -0.000000063 0.000000452 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002848 RMS 0.000000896 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 0.000000037 Search for a local minimum. Step number 136 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -4.09D-12 DEPred=-3.23D-12 R= 1.27D+00 Trust test= 1.27D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.11313902D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.233029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595302 2.560095 2 9 0 -3.572667 -1.272259 1.666712 3 9 0 -6.950207 -1.307318 -1.571074 4 8 0 -0.926175 0.488293 -1.189490 5 7 0 -2.337246 2.045230 0.855969 6 7 0 1.552298 -0.731095 0.280553 7 7 0 -2.056190 2.825216 -0.211343 8 7 0 -3.813788 3.660737 0.926668 9 7 0 8.536339 1.812204 -1.368960 10 6 0 -1.598768 -0.113589 -0.111401 11 6 0 -0.842049 -1.436831 0.230528 12 6 0 -1.565812 0.843141 1.104097 13 6 0 -3.049143 -0.441382 -0.492668 14 6 0 -0.675952 -2.318594 -1.010147 15 6 0 0.497082 -1.198521 0.876665 16 6 0 -3.964459 -0.998946 0.401759 17 6 0 -3.519976 -0.193045 -1.784363 18 6 0 2.634597 -0.650795 1.128934 19 6 0 -5.275868 -1.299031 0.071122 20 6 0 -4.827798 -0.476987 -2.166572 21 6 0 -3.386774 2.555509 1.518551 22 6 0 2.388948 -1.078348 2.411132 23 6 0 -5.685240 -1.026159 -1.225827 24 6 0 3.909277 -0.131163 0.612459 25 6 0 -2.971907 3.777369 -0.126788 26 6 0 5.071603 -0.109664 1.399198 27 6 0 3.974879 0.359403 -0.700576 28 6 0 6.261744 0.388730 0.895846 29 6 0 5.160118 0.859866 -1.215754 30 6 0 6.313201 0.878172 -0.418289 31 6 0 7.538597 1.392811 -0.942208 32 1 0 -1.464040 -1.965965 0.958894 33 1 0 -0.528804 1.131598 1.293858 34 1 0 -1.974404 0.369032 1.996211 35 1 0 -0.042106 -1.822160 -1.746424 36 1 0 -1.646867 -2.529389 -1.465648 37 1 0 -0.212387 -3.269216 -0.733922 38 1 0 -1.187108 1.430088 -1.201676 39 1 0 -2.826934 0.228615 -2.503490 40 1 0 -5.949624 -1.729868 0.802059 41 1 0 -5.179905 -0.279692 -3.172798 42 1 0 -3.793316 2.101908 2.411755 43 1 0 3.058309 -1.114282 3.258707 44 1 0 -3.024279 4.579914 -0.849832 45 1 0 5.054324 -0.489631 2.415229 46 1 0 3.078621 0.343143 -1.310261 47 1 0 7.153825 0.399560 1.512869 48 1 0 5.198820 1.237940 -2.231880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439092 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610426 4.273330 6.297522 0.000000 5 N 5.076676 3.631708 6.197541 2.932419 0.000000 6 N 2.562273 5.336625 8.720845 3.129019 4.813277 7 N 5.930679 4.755638 6.548138 2.773970 1.351490 8 N 7.158654 4.994022 6.384153 4.783391 2.189757 9 N 9.352238 12.859131 15.798904 9.556365 11.101327 10 C 3.861743 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673146 2.969667 6.385352 2.407404 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916890 4.080606 6.379937 2.823719 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231482 1.352149 3.591915 3.738331 3.481542 17 C 6.260152 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261433 9.979455 4.399057 5.662356 19 C 6.538937 2.333992 2.345268 4.868624 4.520571 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961500 3.835142 6.096332 4.202549 1.341979 22 C 1.712090 6.011041 10.155304 5.138958 5.874706 23 C 7.499628 3.590308 1.341039 4.994355 4.997636 24 C 3.978994 7.641533 11.139099 5.197339 6.619292 25 C 7.073811 5.392244 6.615653 4.016513 2.090194 26 C 4.702538 8.726202 12.441093 6.559893 7.734967 27 C 4.976474 8.076622 11.085722 4.927066 6.716232 28 C 6.077493 10.003438 13.546879 7.484966 8.757181 29 C 6.293999 9.440132 12.307839 6.097681 7.868137 30 C 6.766618 10.329664 13.491599 7.290769 8.821337 31 C 8.191202 11.720463 14.751664 8.516552 10.059392 32 H 2.768308 2.329923 6.077218 3.305788 4.106429 33 H 3.272552 3.896493 7.442483 2.595913 2.072904 34 H 3.416597 2.314488 6.347778 3.355846 2.059476 35 H 4.387106 4.941331 6.929478 2.535734 5.195847 36 H 4.784285 3.885970 5.443343 3.114814 5.176260 37 H 3.821655 4.587195 7.067395 3.851741 5.940212 38 H 5.206640 4.606650 6.390865 0.977350 2.436210 39 H 6.469804 4.494366 4.497763 2.325277 3.850435 40 H 6.940887 2.570400 2.609880 5.841366 5.225279 41 H 8.361932 5.195118 2.599135 4.755789 5.451324 42 H 5.869981 3.462482 6.119779 4.877829 2.131624 43 H 2.446470 6.821235 11.114604 6.183108 6.698334 44 H 8.006796 6.393876 7.112848 4.610724 3.131517 45 H 4.433280 8.694697 12.675487 7.051007 7.968194 46 H 4.908832 7.464015 10.167075 4.009245 6.076287 47 H 6.775794 10.857085 14.537808 8.520389 9.655060 48 H 7.117699 9.921648 12.430360 6.258123 8.184059 6 7 8 9 10 6 N 0.000000 7 N 5.090235 0.000000 8 N 6.964232 2.254399 0.000000 9 N 7.613546 10.703641 12.696953 0.000000 10 C 3.234835 2.975868 4.497714 10.392812 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588740 2.428883 3.608839 10.445504 1.547208 13 C 4.674940 3.425750 4.407559 11.835114 1.535057 14 C 3.025088 5.385343 7.024931 10.102402 2.553700 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524585 4.317591 4.691575 12.934757 2.577534 17 C 5.502849 3.704992 4.720980 12.228995 2.548756 18 C 1.377523 5.990197 7.759631 6.865595 4.443917 19 C 6.854944 5.239802 5.241081 14.231327 3.867771 20 C 6.838027 4.733843 5.264704 13.582221 3.844791 21 C 6.060432 2.199030 1.324460 12.290275 3.602470 22 C 2.315154 6.471045 7.945847 7.773983 4.816203 23 C 7.398527 5.388160 5.486579 14.502762 4.332895 24 C 2.454675 6.708622 8.609469 5.395591 5.555433 25 C 6.400047 1.323738 1.353564 11.740723 4.126172 26 C 3.744737 7.874820 9.663818 4.833288 6.839282 27 C 2.832084 6.534017 8.614526 4.833662 5.624624 28 C 4.879701 8.737869 10.593551 3.511325 7.940688 29 C 4.217399 7.546292 9.641879 3.511309 6.917351 30 C 5.073885 8.595376 10.588082 2.592014 7.979788 31 C 6.468531 9.728611 11.726586 1.163399 9.297899 32 H 3.329166 4.967444 6.097714 10.940797 2.143590 33 H 2.971094 2.732559 4.162030 9.472626 2.161034 34 H 4.073253 3.303456 3.919512 11.130267 2.194551 35 H 2.800211 5.292552 7.171692 9.324205 2.831204 36 H 4.064202 5.514764 6.981145 11.070522 2.769908 37 H 3.253511 6.388646 7.984478 10.137273 3.502509 38 H 3.791051 1.918969 4.050319 9.732391 1.934193 39 H 5.277273 3.548284 4.951699 11.529045 2.710643 40 H 7.586063 6.077385 5.799650 15.069928 4.730403 41 H 7.579706 5.307378 5.847980 13.991612 4.714263 42 H 6.414322 3.228223 2.153102 12.899540 4.011332 43 H 3.359212 7.329324 8.687055 7.745221 5.835014 44 H 7.101384 2.103291 2.150387 11.898639 4.960477 45 H 4.108447 8.273240 9.903776 5.634089 7.126633 46 H 2.452414 5.808148 7.969666 5.652280 4.850138 47 H 5.845861 9.678899 11.457201 3.494545 8.916808 48 H 4.846291 7.696569 9.852587 3.494774 7.247776 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814345 4.491181 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458239 5.914249 4.279831 2.220949 19 C 4.438823 4.406864 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686861 6.175455 21 C 4.906465 2.533748 3.624963 6.123704 5.439586 22 C 3.914446 4.587002 6.197629 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582792 7.052456 5.333106 3.584987 25 C 5.643744 3.478775 4.235291 6.573621 6.148193 26 C 6.172394 6.711945 8.344801 6.612012 4.731268 27 C 5.224577 5.847231 7.072578 5.375660 4.124305 28 C 7.364727 7.843500 9.450379 7.687265 5.979220 29 C 6.587302 7.114782 8.343144 6.648653 5.509907 30 C 7.548364 8.024819 9.455169 7.708298 6.310055 31 C 8.922859 9.347714 10.754839 9.014319 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767852 1.089768 2.829550 4.236449 3.133504 35 H 2.167193 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766741 3.870757 2.131121 3.653091 4.950884 40 H 5.147800 5.092093 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931640 6.400641 5.626442 43 H 4.948404 5.464096 7.199068 5.798119 3.498729 44 H 6.490803 4.461888 5.034044 7.289016 6.983630 45 H 6.359035 6.879066 8.609551 6.922020 4.861909 46 H 4.573182 5.258315 6.231647 4.612128 3.718026 47 H 8.303658 8.740477 10.432158 8.663682 6.875381 48 H 7.050528 7.552804 8.594990 6.975278 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770291 4.299016 6.832941 4.530033 4.985249 22 C 6.664057 7.300776 1.373746 8.017091 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806561 1.470228 9.274904 9.174916 25 C 4.906903 4.337294 7.253851 5.578283 5.069969 26 C 9.134337 9.162819 2.510949 10.499930 10.528427 27 C 8.129781 7.592934 2.482733 9.429859 8.963025 28 C 10.331747 10.158939 3.780363 11.689534 11.537149 29 C 9.451424 8.762190 3.762700 10.734369 10.121743 30 C 10.479805 9.985241 4.273612 11.801959 11.358468 31 C 11.825694 11.203402 5.702207 13.133292 12.566739 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139901 4.491908 3.634725 5.471532 5.748345 34 H 2.893780 4.122799 4.799490 4.169900 5.117262 35 H 4.547222 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347139 4.128570 3.849932 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023044 2.901097 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699279 4.790504 7.109224 4.386674 5.355551 43 H 7.582527 8.339968 2.220425 8.924872 9.593252 44 H 5.794316 4.888784 7.956048 6.362374 5.527995 45 H 9.254831 9.552129 2.745106 10.623692 10.892630 46 H 7.371376 6.637300 2.671093 8.625685 7.994832 47 H 11.260845 11.187179 4.655543 12.627792 12.564470 48 H 9.793129 8.846773 4.630079 11.020849 10.172428 21 22 23 24 25 21 C 0.000000 22 C 6.881902 0.000000 23 C 5.063882 8.855660 0.000000 24 C 7.827615 2.538461 9.809947 0.000000 25 C 2.090980 7.665363 5.625295 7.948194 0.000000 26 C 8.869134 3.026384 11.110373 1.403718 9.062875 27 C 7.996333 3.776908 9.773105 1.403218 7.763347 28 C 9.908410 4.409871 12.216130 2.425840 9.888830 29 C 9.132414 4.958867 11.008132 2.426748 8.707898 30 C 10.032662 5.218558 12.175433 2.803578 9.731574 31 C 11.259260 6.623474 13.446253 4.232192 10.808409 32 H 4.945083 4.212170 4.845077 5.688501 6.036410 33 H 3.200938 3.826936 6.131359 4.664271 3.871316 34 H 2.646437 4.615832 5.108659 6.064871 4.137499 35 H 6.403972 4.873249 5.722727 4.902777 6.523931 36 H 6.147268 5.781241 4.315748 6.398496 6.582057 37 H 7.005554 4.632301 5.935099 5.352404 7.591964 38 H 3.674879 5.668581 5.125127 5.630429 3.138569 39 H 4.680243 7.284716 3.372950 7.430687 4.273568 40 H 5.044404 8.517357 2.162736 9.989481 6.329235 41 H 5.767359 9.439579 2.145524 9.847002 5.532917 42 H 1.081130 6.952296 5.157148 8.219125 3.150568 43 H 7.618044 1.080610 9.826925 2.948440 8.470734 44 H 3.136696 8.482502 6.216924 8.509215 1.081487 45 H 9.018262 2.729622 11.352682 2.165551 9.438725 46 H 7.395815 4.042901 8.870590 2.147512 7.057152 47 H 10.758828 5.069038 13.205103 3.408739 10.799468 48 H 9.461191 5.900689 11.162484 3.409931 8.811406 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143535 8.076900 7.522890 8.394714 33 H 5.737280 4.985701 6.842646 6.223811 7.057527 34 H 7.087439 6.531977 8.309352 7.839581 8.647162 35 H 6.243204 4.689262 7.183881 5.876904 7.031760 36 H 7.694170 6.366669 8.754325 7.608188 8.721875 37 H 6.515637 5.540865 7.612561 6.793032 7.738459 38 H 6.950313 5.295619 7.808292 6.372804 7.561279 39 H 8.816592 7.037916 9.704906 8.114785 9.397449 40 H 11.155675 10.252743 12.394143 11.584673 12.596348 41 H 11.226107 9.504230 12.161907 10.585116 11.875160 42 H 9.192558 8.547970 10.311993 9.739891 10.566379 43 H 2.918970 4.322936 4.254899 5.323126 5.299480 44 H 9.622556 8.174547 10.336520 8.997611 10.053738 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375630 3.252962 0.000000 34 H 10.008976 2.605515 1.778923 0.000000 35 H 8.273442 3.059628 4.266717 4.747885 0.000000 36 H 10.001519 2.495852 4.718873 4.526875 1.776025 37 H 9.047410 2.476030 4.855839 4.878030 1.774296 38 H 8.729642 4.034592 2.598106 3.460081 3.490688 39 H 10.546904 4.319927 4.529529 4.581903 3.540353 40 H 13.954415 4.494530 6.149402 4.651210 6.434443 41 H 13.020487 5.807068 6.601174 6.116758 5.550742 42 H 11.839094 4.907537 3.584444 2.546366 6.838153 43 H 6.633716 5.144526 4.666046 5.396509 5.930008 44 H 11.033608 6.968096 4.765888 5.189771 7.119255 45 H 4.581220 6.840288 5.920910 7.093370 6.713314 46 H 4.596591 5.578244 4.518474 6.038749 3.823311 47 H 2.676191 8.953782 7.720533 9.141068 8.206123 48 H 2.676153 8.052313 6.726649 8.371791 6.088282 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929042 6.135529 6.056553 4.951112 0.000000 41 H 4.523036 6.289802 4.769810 2.498563 4.300578 42 H 6.410180 7.181038 4.505612 5.348154 4.682231 43 H 6.816211 5.593056 6.662763 8.345201 9.357185 44 H 7.267647 8.338406 3.663386 4.659113 7.148408 45 H 8.007982 6.736578 7.464771 9.317935 11.190504 46 H 5.532252 4.920573 4.403372 6.025985 9.500973 47 H 9.741791 8.530479 8.831870 10.759922 13.294364 48 H 7.851325 7.199965 6.471346 8.093530 11.928976 41 42 43 44 45 41 H 0.000000 42 H 6.227509 0.000000 43 H 10.484701 7.616165 0.000000 44 H 5.801608 4.167719 9.289879 0.000000 45 H 11.662313 9.219373 2.255155 10.080910 0.000000 46 H 8.488829 8.010629 4.795829 7.443629 4.298394 47 H 13.211274 11.115120 4.702439 11.253956 2.452105 48 H 10.531213 10.157179 6.345179 8.983218 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711197683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3059 376. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 846. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001546 -0.000001001 2 9 -0.000000065 -0.000000410 -0.000000408 3 9 -0.000000384 0.000001973 -0.000000068 4 8 -0.000000022 0.000000748 0.000000280 5 7 0.000000618 -0.000000263 0.000001405 6 7 -0.000000077 -0.000000360 -0.000000612 7 7 0.000000116 0.000000344 0.000001845 8 7 0.000000553 0.000000123 0.000002122 9 7 0.000000151 -0.000000519 0.000000045 10 6 0.000000027 0.000000263 0.000000050 11 6 -0.000000226 -0.000000009 -0.000000814 12 6 0.000000200 -0.000000290 0.000000658 13 6 -0.000000138 0.000000729 -0.000000006 14 6 -0.000000505 0.000000692 -0.000001321 15 6 -0.000000135 -0.000000568 -0.000000832 16 6 -0.000000142 0.000000372 -0.000000186 17 6 -0.000000264 0.000001552 0.000000159 18 6 0.000000048 -0.000001024 -0.000000658 19 6 -0.000000216 0.000000775 -0.000000233 20 6 -0.000000319 0.000001986 0.000000200 21 6 0.000000672 -0.000000340 0.000001694 22 6 0.000000090 -0.000001771 -0.000001031 23 6 -0.000000298 0.000001597 -0.000000056 24 6 -0.000000031 -0.000000977 -0.000000580 25 6 0.000000631 0.000000789 0.000002577 26 6 0.000000119 -0.000001581 -0.000000674 27 6 -0.000000027 -0.000000220 -0.000000261 28 6 0.000000161 -0.000001492 -0.000000523 29 6 -0.000000030 -0.000000094 -0.000000115 30 6 0.000000078 -0.000000734 -0.000000236 31 6 0.000000049 -0.000000666 -0.000000062 32 1 -0.000000231 -0.000000316 -0.000001035 33 1 0.000000291 -0.000000667 0.000000646 34 1 0.000000265 -0.000000826 0.000000358 35 1 -0.000000469 0.000001011 -0.000001125 36 1 -0.000000579 0.000001101 -0.000001325 37 1 -0.000000597 0.000000454 -0.000001901 38 1 0.000000062 0.000000873 0.000000860 39 1 -0.000000247 0.000001863 0.000000374 40 1 -0.000000205 0.000000465 -0.000000413 41 1 -0.000000400 0.000002612 0.000000338 42 1 0.000000544 -0.000000828 0.000001613 43 1 0.000000148 -0.000002339 -0.000001046 44 1 0.000000594 0.000000930 0.000002890 45 1 0.000000174 -0.000002185 -0.000000887 46 1 -0.000000099 0.000000282 -0.000000193 47 1 0.000000199 -0.000001983 -0.000000608 48 1 -0.000000063 0.000000474 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002890 RMS 0.000000898 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 0.000000040 Search for a local minimum. Step number 137 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -4.55D-12 DEPred=-1.23D-11 R= 3.69D-01 Trust test= 3.69D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.39474387D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 -0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 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2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 -0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00000 -0.00000 3.13416 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98616 -0.00000 0.00000 -0.00000 -0.00000 -0.98617 D11 1.10084 0.00000 0.00000 -0.00000 -0.00000 1.10083 D12 -3.12433 -0.00000 0.00000 -0.00000 -0.00000 -3.12433 D13 2.11781 -0.00000 0.00000 -0.00001 -0.00001 2.11781 D14 -2.07837 -0.00000 0.00000 -0.00000 -0.00000 -2.07837 D15 -0.02035 -0.00000 0.00000 -0.00001 -0.00001 -0.02035 D16 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D17 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D18 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D19 0.03714 -0.00000 0.00000 0.00000 0.00000 0.03714 D20 -0.00776 0.00000 0.00000 0.00000 0.00000 -0.00776 D21 -3.11987 0.00000 0.00000 0.00000 0.00000 -3.11986 D22 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D23 -3.13388 -0.00000 0.00000 0.00000 0.00000 -3.13388 D24 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00561 D25 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D26 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00822 D29 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D30 -0.92512 0.00000 0.00000 0.00000 0.00000 -0.92512 D31 1.24543 0.00000 0.00000 0.00000 0.00000 1.24543 D32 -2.98993 0.00000 0.00000 0.00000 0.00000 -2.98993 D33 -2.99522 -0.00000 0.00000 0.00000 0.00000 -2.99522 D34 -0.82468 -0.00000 0.00000 0.00000 0.00000 -0.82468 D35 1.22314 0.00000 0.00000 0.00000 0.00000 1.22314 D36 1.17134 -0.00000 0.00000 0.00000 0.00000 1.17134 D37 -2.94130 -0.00000 0.00000 0.00000 0.00000 -2.94130 D38 -0.89348 -0.00000 0.00000 0.00000 0.00000 -0.89348 D39 1.15900 0.00000 0.00000 -0.00000 -0.00000 1.15900 D40 -0.92547 0.00000 0.00000 -0.00000 -0.00000 -0.92547 D41 -3.02598 0.00000 0.00000 -0.00000 -0.00000 -3.02598 D42 -3.07281 -0.00000 0.00000 -0.00000 -0.00000 -3.07282 D43 1.12590 -0.00000 0.00000 -0.00000 -0.00000 1.12590 D44 -0.97461 -0.00000 0.00000 -0.00000 -0.00000 -0.97461 D45 -0.96650 -0.00000 0.00000 -0.00000 -0.00000 -0.96650 D46 -3.05097 -0.00000 0.00000 -0.00000 -0.00000 -3.05097 D47 1.13171 -0.00000 0.00000 -0.00000 -0.00000 1.13171 D48 -3.09827 -0.00000 0.00000 -0.00000 -0.00000 -3.09828 D49 0.04798 -0.00000 0.00000 -0.00000 -0.00000 0.04798 D50 1.12400 0.00000 0.00000 -0.00000 -0.00000 1.12400 D51 -2.01293 0.00000 0.00000 -0.00000 -0.00000 -2.01293 D52 -0.98887 -0.00000 0.00000 -0.00000 -0.00000 -0.98887 D53 2.15738 -0.00000 0.00000 -0.00000 -0.00000 2.15738 D54 1.12337 0.00000 0.00000 -0.00000 -0.00000 1.12337 D55 -0.97954 0.00000 0.00000 -0.00000 -0.00000 -0.97954 D56 -3.06759 0.00000 0.00000 -0.00000 -0.00000 -3.06759 D57 -1.07617 -0.00000 0.00000 -0.00000 -0.00000 -1.07617 D58 3.10410 -0.00000 0.00000 -0.00000 -0.00000 3.10410 D59 1.01605 -0.00000 0.00000 -0.00000 -0.00000 1.01605 D60 -3.12209 -0.00000 0.00000 -0.00000 -0.00000 -3.12209 D61 1.05818 -0.00000 0.00000 -0.00000 -0.00000 1.05818 D62 -1.02986 -0.00000 0.00000 -0.00000 -0.00000 -1.02986 D63 1.92776 0.00000 0.00000 0.00001 0.00001 1.92777 D64 -1.24532 0.00000 0.00000 0.00001 0.00001 -1.24531 D65 -2.17288 0.00000 0.00000 0.00001 0.00001 -2.17287 D66 0.93723 -0.00000 0.00000 0.00001 0.00001 0.93724 D67 -0.10993 0.00000 0.00000 0.00001 0.00001 -0.10992 D68 3.00018 0.00000 0.00000 0.00001 0.00001 3.00019 D69 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D70 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D71 3.13491 -0.00000 0.00000 -0.00000 -0.00000 3.13491 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D74 0.00837 -0.00000 0.00000 0.00000 0.00000 0.00837 D75 0.00433 0.00000 0.00000 0.00000 0.00000 0.00433 D76 -3.12887 0.00000 0.00000 0.00000 0.00000 -3.12887 D77 -3.13788 0.00000 0.00000 0.00000 0.00000 -3.13788 D78 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D79 0.00206 0.00000 0.00000 -0.00000 -0.00000 0.00206 D80 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D81 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D83 3.13217 -0.00000 0.00000 -0.00000 -0.00000 3.13217 D84 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D85 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D86 -3.13714 -0.00000 0.00000 0.00001 0.00001 -3.13713 D87 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D88 0.00102 0.00000 0.00000 0.00000 0.00000 0.00103 D89 -3.06419 0.00000 0.00000 0.00004 0.00004 -3.06414 D90 0.07826 0.00000 0.00000 0.00004 0.00004 0.07831 D91 0.08097 0.00000 0.00000 0.00005 0.00005 0.08102 D92 -3.05976 0.00000 0.00000 0.00005 0.00005 -3.05971 D93 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D95 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D96 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00235 -0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D101 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D102 0.00979 0.00000 0.00000 0.00001 0.00001 0.00980 D103 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00348 D104 -3.13265 0.00000 0.00000 0.00001 0.00001 -3.13265 D105 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D106 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D108 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 -0.00000 -0.00000 3.13437 D112 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.000032 0.000004 NO Predicted change in Energy=-9.928983D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595309 2.560100 2 9 0 -3.572668 -1.272250 1.666719 3 9 0 -6.950208 -1.307324 -1.571065 4 8 0 -0.926173 0.488280 -1.189495 5 7 0 -2.337239 2.045235 0.855954 6 7 0 1.552295 -0.731094 0.280559 7 7 0 -2.056176 2.825215 -0.211361 8 7 0 -3.813778 3.660746 0.926638 9 7 0 8.536328 1.812229 -1.368953 10 6 0 -1.598768 -0.113593 -0.111401 11 6 0 -0.842051 -1.436834 0.230536 12 6 0 -1.565809 0.843145 1.104091 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675955 -2.318605 -1.010133 15 6 0 0.497080 -1.198522 0.876672 16 6 0 -3.964459 -0.998944 0.401765 17 6 0 -3.519977 -0.193057 -1.784362 18 6 0 2.634596 -0.650798 1.128937 19 6 0 -5.275869 -1.299029 0.071130 20 6 0 -4.827798 -0.476999 -2.166569 21 6 0 -3.386769 2.555520 1.518528 22 6 0 2.388950 -1.078356 2.411135 23 6 0 -5.685241 -1.026164 -1.225820 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971890 3.777372 -0.126814 26 6 0 5.071616 -0.109717 1.399180 27 6 0 3.974860 0.359460 -0.700553 28 6 0 6.261755 0.388684 0.895829 29 6 0 5.160096 0.859930 -1.215730 30 6 0 6.313194 0.878184 -0.418284 31 6 0 7.538588 1.392830 -0.942202 32 1 0 -1.464043 -1.965962 0.958905 33 1 0 -0.528800 1.131600 1.293851 34 1 0 -1.974404 0.369044 1.996207 35 1 0 -0.042108 -1.822176 -1.746414 36 1 0 -1.646870 -2.529402 -1.465633 37 1 0 -0.212392 -3.269226 -0.733902 38 1 0 -1.187103 1.430076 -1.201687 39 1 0 -2.826934 0.228597 -2.503492 40 1 0 -5.949626 -1.729860 0.802070 41 1 0 -5.179905 -0.279710 -3.172796 42 1 0 -3.793317 2.101924 2.411732 43 1 0 3.058313 -1.114290 3.258708 44 1 0 -3.024257 4.579914 -0.849862 45 1 0 5.054350 -0.489734 2.415193 46 1 0 3.078591 0.343240 -1.310223 47 1 0 7.153847 0.399472 1.512836 48 1 0 5.198785 1.238050 -2.231839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610432 4.273331 6.297522 0.000000 5 N 5.076688 3.631712 6.197545 2.932419 0.000000 6 N 2.562273 5.336623 8.720844 3.129015 4.813269 7 N 5.930688 4.755644 6.548147 2.773972 1.351490 8 N 7.158669 4.994026 6.384155 4.783390 2.189758 9 N 9.352237 12.859126 15.798901 9.556358 11.101304 10 C 3.861748 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673158 2.969668 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916886 4.080606 6.379936 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481545 17 C 6.260155 3.616268 3.612973 2.746981 3.657881 18 C 2.537916 6.261433 9.979455 4.399057 5.662354 19 C 6.538940 2.333991 2.345268 4.868624 4.520575 20 C 7.406454 4.111189 2.355565 4.136317 4.658348 21 C 5.961516 3.835145 6.096331 4.202547 1.341979 22 C 1.712090 6.011044 10.155305 5.138961 5.874714 23 C 7.499630 3.590307 1.341039 4.994356 4.997639 24 C 3.978994 7.641532 11.139098 5.197337 6.619284 25 C 7.073822 5.392251 6.615664 4.016513 2.090195 26 C 4.702538 8.726208 12.441096 6.559902 7.734987 27 C 4.976473 8.076611 11.085715 4.927047 6.716185 28 C 6.077493 10.003442 13.546881 7.484972 8.757193 29 C 6.293999 9.440121 12.307832 6.097663 7.868091 30 C 6.766618 10.329660 13.491597 7.290763 8.821319 31 C 8.191202 11.720458 14.751661 8.516545 10.059371 32 H 2.768307 2.329922 6.077217 3.305787 4.106430 33 H 3.272563 3.896493 7.442484 2.595915 2.072904 34 H 3.416610 2.314489 6.347777 3.355846 2.059477 35 H 4.387102 4.941331 6.929478 2.535732 5.195846 36 H 4.784280 3.885969 5.443343 3.114812 5.176261 37 H 3.821646 4.587195 7.067395 3.851739 5.940212 38 H 5.206647 4.606652 6.390867 0.977350 2.436210 39 H 6.469808 4.494366 4.497763 2.325277 3.850436 40 H 6.940890 2.570399 2.609880 5.841366 5.225284 41 H 8.361935 5.195118 2.599135 4.755789 5.451326 42 H 5.869998 3.462482 6.119772 4.877827 2.131624 43 H 2.446471 6.821239 11.114606 6.183112 6.698343 44 H 8.006806 6.393884 7.112861 4.610724 3.131518 45 H 4.433281 8.694711 12.675493 7.051025 7.968242 46 H 4.908832 7.463996 10.167065 4.009208 6.076209 47 H 6.775795 10.857093 14.537812 8.520400 9.655089 48 H 7.117698 9.921631 12.430350 6.258095 8.183989 6 7 8 9 10 6 N 0.000000 7 N 5.090224 0.000000 8 N 6.964223 2.254399 0.000000 9 N 7.613547 10.703612 12.696923 0.000000 10 C 3.234832 2.975870 4.497713 10.392805 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562212 12 C 3.588734 2.428883 3.608840 10.445489 1.547209 13 C 4.674937 3.425756 4.407559 11.835109 1.535057 14 C 3.025091 5.385344 7.024930 10.102410 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524583 4.317598 4.691578 12.934752 2.577534 17 C 5.502847 3.704999 4.720979 12.228991 2.548756 18 C 1.377523 5.990192 7.759630 6.865595 4.443917 19 C 6.854943 5.239810 5.241085 14.231323 3.867771 20 C 6.838026 4.733851 5.264703 13.582218 3.844791 21 C 6.060425 2.199029 1.324461 12.290251 3.602469 22 C 2.315154 6.471050 7.945857 7.773982 4.816207 23 C 7.398526 5.388169 5.486581 14.502758 4.332896 24 C 2.454675 6.708610 8.609460 5.395591 5.555431 25 C 6.400036 1.323738 1.353564 11.740689 4.126174 26 C 3.744735 7.874838 9.663845 4.833288 6.839290 27 C 2.832086 6.533961 8.614471 4.833662 5.624607 28 C 4.879700 8.737878 10.593568 3.511325 7.940693 29 C 4.217400 7.546237 9.641821 3.511309 6.917335 30 C 5.073885 8.595353 10.588060 2.592014 7.979783 31 C 6.468531 9.728584 11.726560 1.163399 9.297892 32 H 3.329167 4.967446 6.097716 10.940799 2.143590 33 H 2.971085 2.732558 4.162031 9.472610 2.161034 34 H 4.073249 3.303456 3.919513 11.130255 2.194551 35 H 2.800214 5.292551 7.171689 9.324213 2.831203 36 H 4.064204 5.514766 6.981144 11.070530 2.769908 37 H 3.253516 6.388646 7.984477 10.137286 3.502508 38 H 3.791043 1.918970 4.050318 9.732376 1.934193 39 H 5.277271 3.548289 4.951696 11.529041 2.710643 40 H 7.586062 6.077393 5.799655 15.069924 4.730404 41 H 7.579705 5.307385 5.847978 13.991609 4.714263 42 H 6.414317 3.228223 2.153102 12.899521 4.011330 43 H 3.359212 7.329329 8.687068 7.745218 5.835018 44 H 7.101372 2.103291 2.150387 11.898599 4.960479 45 H 4.108443 8.273285 9.903836 5.634089 7.126650 46 H 2.452418 5.808057 7.969575 5.652280 4.850108 47 H 5.845860 9.678926 11.457239 3.494545 8.916818 48 H 4.846293 7.696486 9.852498 3.494774 7.247753 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458238 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587009 6.197632 4.757829 2.438891 23 C 5.074063 5.088470 2.797945 5.177825 6.532326 24 C 4.942240 5.582787 7.052454 5.333108 3.584987 25 C 5.643745 3.478775 4.235297 6.573621 6.148192 26 C 6.172392 6.711962 8.344807 6.612000 4.731267 27 C 5.224580 5.847197 7.072566 5.375682 4.124306 28 C 7.364726 7.843511 9.450383 7.687257 5.979219 29 C 6.587305 7.114749 8.343132 6.648673 5.509908 30 C 7.548364 8.024808 9.455165 7.708304 6.310055 31 C 8.922859 9.347701 10.754835 9.014326 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626444 43 H 4.948404 5.464104 7.199071 5.798115 3.498729 44 H 6.490804 4.461888 5.034051 7.289017 6.983628 45 H 6.359030 6.879104 8.609563 6.921996 4.861907 46 H 4.573186 5.258257 6.231626 4.612167 3.718028 47 H 8.303656 8.740499 10.432166 8.663667 6.875379 48 H 7.050532 7.552756 8.594972 6.975309 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299013 6.832941 4.530034 4.985246 22 C 6.664060 7.300778 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274902 9.174914 25 C 4.906911 4.337300 7.253846 5.578292 5.069977 26 C 9.134343 9.162824 2.510949 10.499935 10.528431 27 C 8.129770 7.592924 2.482733 9.429850 8.963017 28 C 10.331750 10.158943 3.780362 11.689537 11.537152 29 C 9.451414 8.762180 3.762700 10.734360 10.121735 30 C 10.479802 9.985237 4.273612 11.801956 11.358465 31 C 11.825689 11.203397 5.702207 13.133288 12.566735 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491909 3.634723 5.471532 5.748346 34 H 2.893779 4.122798 4.799491 4.169900 5.117261 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347140 4.128570 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023046 2.901098 4.936317 5.078000 4.221681 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699276 4.790497 7.109227 4.386669 5.355543 43 H 7.582530 8.339971 2.220425 8.924874 9.593254 44 H 5.794325 4.888792 7.956042 6.362386 5.528006 45 H 9.254843 9.552139 2.745106 10.623701 10.892638 46 H 7.371358 6.637282 2.671094 8.625670 7.994818 47 H 11.260852 11.187186 4.655543 12.627798 12.564476 48 H 9.793113 8.846757 4.630079 11.020836 10.172416 21 22 23 24 25 21 C 0.000000 22 C 6.881913 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827609 2.538461 9.809946 0.000000 25 C 2.090980 7.665369 5.625304 7.948182 0.000000 26 C 8.869160 3.026385 11.110377 1.403718 9.062897 27 C 7.996286 3.776907 9.773097 1.403218 7.763288 28 C 9.908427 4.409872 12.216133 2.425840 9.888842 29 C 9.132365 4.958865 11.008124 2.426748 8.707836 30 C 10.032645 5.218557 12.175430 2.803577 9.731548 31 C 11.259239 6.623473 13.446249 4.232192 10.808378 32 H 4.945084 4.212170 4.845076 5.688502 6.036412 33 H 3.200939 3.826943 6.131360 4.664265 3.871316 34 H 2.646437 4.615841 5.108658 6.064868 4.137499 35 H 6.403969 4.873246 5.722727 4.902779 6.523930 36 H 6.147267 5.781238 4.315747 6.398498 6.582059 37 H 7.005553 4.632294 5.935099 5.352408 7.591965 38 H 3.674878 5.668586 5.125129 5.630423 3.138569 39 H 4.680239 7.284719 3.372950 7.430686 4.273571 40 H 5.044406 8.517359 2.162736 9.989480 6.329245 41 H 5.767355 9.439581 2.145524 9.847001 5.532924 42 H 1.081130 6.952310 5.157141 8.219122 3.150568 43 H 7.618058 1.080610 9.826928 2.948439 8.470741 44 H 3.136696 8.482507 6.216936 8.509200 1.081487 45 H 9.018319 2.729624 11.352690 2.165551 9.438778 46 H 7.395735 4.042899 8.870578 2.147512 7.057056 47 H 10.758864 5.069039 13.205108 3.408739 10.799501 48 H 9.461116 5.900688 11.162472 3.409931 8.811312 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522894 8.394714 33 H 5.737301 4.985660 6.842659 6.223773 7.057514 34 H 7.087456 6.531948 8.309363 7.839553 8.647153 35 H 6.243193 4.689286 7.183874 5.876926 7.031767 36 H 7.694159 6.366689 8.754318 7.608207 8.721881 37 H 6.515618 5.540898 7.612549 6.793064 7.738468 38 H 6.950326 5.295585 7.808300 6.372771 7.561267 39 H 8.816597 7.037905 9.704909 8.114774 9.397446 40 H 11.155679 10.252735 12.394145 11.584665 12.596345 41 H 11.226110 9.504223 12.161909 10.585108 11.875158 42 H 9.192586 8.547928 10.312013 9.739848 10.566366 43 H 2.918972 4.322933 4.254899 5.323122 5.299478 44 H 9.622576 8.174482 10.336530 8.997543 10.053708 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375615 3.252961 0.000000 34 H 10.008966 2.605516 1.778923 0.000000 35 H 8.273450 3.059628 4.266717 4.747886 0.000000 36 H 10.001526 2.495852 4.718873 4.526875 1.776026 37 H 9.047421 2.476030 4.855838 4.878031 1.774296 38 H 8.729628 4.034592 2.598107 3.460081 3.490685 39 H 10.546900 4.319926 4.529530 4.581902 3.540352 40 H 13.954411 4.494530 6.149403 4.651210 6.434443 41 H 13.020484 5.807068 6.601175 6.116757 5.550741 42 H 11.839077 4.907537 3.584446 2.546366 6.838151 43 H 6.633714 5.144525 4.666054 5.396519 5.930005 44 H 11.033572 6.968099 4.765887 5.189772 7.119254 45 H 4.581221 6.840283 5.920954 7.093407 6.713290 46 H 4.596591 5.578250 4.518405 6.038700 3.823356 47 H 2.676191 8.953779 7.720560 9.141091 8.206108 48 H 2.676153 8.052318 6.726594 8.371750 6.088316 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174312 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056556 4.951112 0.000000 41 H 4.523036 6.289801 4.769812 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348147 4.682228 43 H 6.816208 5.593049 6.662768 8.345204 9.357188 44 H 7.267650 8.338407 3.663386 4.659119 7.148421 45 H 8.007959 6.736538 7.464800 9.317945 11.190513 46 H 5.532288 4.920632 4.403310 6.025965 9.500959 47 H 9.741777 8.530455 8.831888 10.759929 13.294370 48 H 7.851355 7.200013 6.471295 8.093513 11.928964 41 42 43 44 45 41 H 0.000000 42 H 6.227500 0.000000 43 H 10.484704 7.616182 0.000000 44 H 5.801619 4.167719 9.289885 0.000000 45 H 11.662320 9.219432 2.255161 10.080963 0.000000 46 H 8.488816 8.010557 4.795824 7.443527 4.298394 47 H 13.211279 11.115159 4.702440 11.253988 2.452106 48 H 10.531202 10.157112 6.345174 8.983114 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711583397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 479. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 350 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2531 2037. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000030 -0.000001606 -0.000001101 2 9 -0.000000018 -0.000000386 -0.000000399 3 9 -0.000000391 0.000001979 -0.000000065 4 8 -0.000000130 0.000000884 0.000000352 5 7 0.000000137 0.000000022 0.000001337 6 7 -0.000000133 -0.000000440 -0.000000679 7 7 0.000000692 0.000000539 0.000001635 8 7 0.000000731 -0.000000052 0.000002764 9 7 0.000000084 -0.000000570 0.000000069 10 6 -0.000000121 0.000000358 0.000000037 11 6 -0.000000205 0.000000007 -0.000000784 12 6 0.000000275 -0.000000492 0.000000509 13 6 -0.000000134 0.000000788 0.000000015 14 6 -0.000000464 0.000000667 -0.000001314 15 6 -0.000000065 -0.000000587 -0.000000774 16 6 -0.000000117 0.000000401 -0.000000241 17 6 -0.000000208 0.000001577 0.000000253 18 6 -0.000000047 -0.000001079 -0.000000780 19 6 -0.000000207 0.000000782 -0.000000247 20 6 -0.000000324 0.000001987 0.000000161 21 6 0.000000398 -0.000000297 0.000001813 22 6 0.000000057 -0.000001730 -0.000000835 23 6 -0.000000320 0.000001567 -0.000000024 24 6 0.000000092 -0.000000936 -0.000000529 25 6 0.000000511 0.000000287 0.000002260 26 6 0.000000110 -0.000001584 -0.000000659 27 6 -0.000000048 -0.000000219 -0.000000312 28 6 0.000000113 -0.000001472 -0.000000497 29 6 0.000000009 -0.000000122 -0.000000139 30 6 0.000000070 -0.000000747 -0.000000245 31 6 0.000000146 -0.000000601 -0.000000089 32 1 -0.000000205 -0.000000322 -0.000001025 33 1 0.000000301 -0.000000639 0.000000631 34 1 0.000000243 -0.000000834 0.000000355 35 1 -0.000000507 0.000000994 -0.000001071 36 1 -0.000000555 0.000001083 -0.000001336 37 1 -0.000000609 0.000000449 -0.000001911 38 1 0.000000087 0.000000868 0.000000900 39 1 -0.000000250 0.000001873 0.000000361 40 1 -0.000000195 0.000000467 -0.000000416 41 1 -0.000000400 0.000002617 0.000000322 42 1 0.000000598 -0.000000745 0.000001461 43 1 0.000000166 -0.000002327 -0.000001011 44 1 0.000000613 0.000000982 0.000002847 45 1 0.000000155 -0.000002139 -0.000000883 46 1 -0.000000111 0.000000255 -0.000000203 47 1 0.000000213 -0.000001962 -0.000000594 48 1 -0.000000065 0.000000454 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002847 RMS 0.000000897 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 0.000000044 Search for a local minimum. Step number 138 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 3.32D-11 DEPred=-9.93D-12 R=-3.34D+00 Trust test=-3.34D+00 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.00238654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 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0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.464072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595300 2.560094 2 9 0 -3.572667 -1.272262 1.666710 3 9 0 -6.950206 -1.307317 -1.571076 4 8 0 -0.926175 0.488296 -1.189489 5 7 0 -2.337248 2.045229 0.855973 6 7 0 1.552299 -0.731095 0.280552 7 7 0 -2.056193 2.825216 -0.211338 8 7 0 -3.813791 3.660734 0.926675 9 7 0 8.536342 1.812197 -1.368962 10 6 0 -1.598768 -0.113588 -0.111400 11 6 0 -0.842049 -1.436830 0.230527 12 6 0 -1.565813 0.843140 1.104099 13 6 0 -3.049142 -0.441381 -0.492669 14 6 0 -0.675951 -2.318591 -1.010150 15 6 0 0.497082 -1.198520 0.876664 16 6 0 -3.964458 -0.998947 0.401758 17 6 0 -3.519976 -0.193042 -1.784363 18 6 0 2.634597 -0.650794 1.128933 19 6 0 -5.275868 -1.299032 0.071119 20 6 0 -4.827797 -0.476984 -2.166573 21 6 0 -3.386776 2.555506 1.518556 22 6 0 2.388947 -1.078346 2.411132 23 6 0 -5.685240 -1.026158 -1.225829 24 6 0 3.909277 -0.131163 0.612459 25 6 0 -2.971911 3.777368 -0.126782 26 6 0 5.071600 -0.109651 1.399202 27 6 0 3.974884 0.359389 -0.700582 28 6 0 6.261742 0.388741 0.895849 29 6 0 5.160123 0.859851 -1.215760 30 6 0 6.313202 0.878168 -0.418290 31 6 0 7.538599 1.392805 -0.942210 32 1 0 -1.464039 -1.965965 0.958892 33 1 0 -0.528805 1.131598 1.293860 34 1 0 -1.974404 0.369030 1.996212 35 1 0 -0.042105 -1.822156 -1.746426 36 1 0 -1.646865 -2.529386 -1.465651 37 1 0 -0.212386 -3.269213 -0.733926 38 1 0 -1.187110 1.430092 -1.201673 39 1 0 -2.826934 0.228620 -2.503489 40 1 0 -5.949624 -1.729870 0.802056 41 1 0 -5.179904 -0.279687 -3.172798 42 1 0 -3.793318 2.101904 2.411759 43 1 0 3.058308 -1.114280 3.258707 44 1 0 -3.024284 4.579915 -0.849825 45 1 0 5.054319 -0.489607 2.415237 46 1 0 3.078628 0.343120 -1.310270 47 1 0 7.153821 0.399581 1.512876 48 1 0 5.198828 1.237914 -2.231890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439091 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610425 4.273331 6.297522 0.000000 5 N 5.076673 3.631707 6.197541 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129020 4.813279 7 N 5.930676 4.755637 6.548136 2.773970 1.351490 8 N 7.158651 4.994021 6.384151 4.783392 2.189757 9 N 9.352238 12.859133 15.798904 9.556367 11.101333 10 C 3.861741 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673144 2.969667 6.385352 2.407404 1.449722 13 C 5.018739 2.372205 4.138974 2.420093 2.916994 14 C 3.916892 4.080606 6.379937 2.823719 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231482 1.352149 3.591915 3.738331 3.481541 17 C 6.260151 3.616268 3.612973 2.746980 3.657879 18 C 2.537916 6.261434 9.979455 4.399057 5.662357 19 C 6.538937 2.333992 2.345268 4.868624 4.520570 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961497 3.835141 6.096332 4.202549 1.341979 22 C 1.712089 6.011041 10.155304 5.138956 5.874705 23 C 7.499628 3.590308 1.341039 4.994355 4.997635 24 C 3.978994 7.641534 11.139100 5.197340 6.619294 25 C 7.073808 5.392243 6.615651 4.016513 2.090194 26 C 4.702538 8.726201 12.441093 6.559891 7.734962 27 C 4.976474 8.076626 11.085723 4.927071 6.716243 28 C 6.077493 10.003438 13.546878 7.484965 8.757178 29 C 6.294000 9.440135 12.307840 6.097685 7.868149 30 C 6.766618 10.329666 13.491600 7.290771 8.821342 31 C 8.191202 11.720464 14.751664 8.516554 10.059397 32 H 2.768308 2.329923 6.077218 3.305788 4.106429 33 H 3.272550 3.896493 7.442483 2.595912 2.072904 34 H 3.416594 2.314488 6.347778 3.355846 2.059476 35 H 4.387107 4.941331 6.929478 2.535734 5.195847 36 H 4.784286 3.885970 5.443343 3.114814 5.176260 37 H 3.821658 4.587195 7.067396 3.851741 5.940212 38 H 5.206638 4.606650 6.390864 0.977350 2.436210 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940887 2.570400 2.609880 5.841365 5.225279 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869977 3.462482 6.119780 4.877829 2.131624 43 H 2.446470 6.821235 11.114604 6.183106 6.698332 44 H 8.006793 6.393875 7.112845 4.610724 3.131517 45 H 4.433281 8.694695 12.675486 7.051003 7.968184 46 H 4.908833 7.464020 10.167078 4.009253 6.076306 47 H 6.775794 10.857084 14.537807 8.520386 9.655054 48 H 7.117699 9.921652 12.430362 6.258130 8.184076 6 7 8 9 10 6 N 0.000000 7 N 5.090237 0.000000 8 N 6.964234 2.254399 0.000000 9 N 7.613546 10.703648 12.696961 0.000000 10 C 3.234836 2.975868 4.497714 10.392813 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588742 2.428883 3.608839 10.445508 1.547208 13 C 4.674940 3.425749 4.407559 11.835115 1.535057 14 C 3.025087 5.385343 7.024931 10.102400 2.553700 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524586 4.317590 4.691574 12.934759 2.577534 17 C 5.502849 3.704990 4.720979 12.228996 2.548756 18 C 1.377523 5.990199 7.759632 6.865595 4.443917 19 C 6.854945 5.239800 5.241080 14.231328 3.867771 20 C 6.838027 4.733842 5.264703 13.582222 3.844791 21 C 6.060434 2.199030 1.324460 12.290281 3.602470 22 C 2.315154 6.471044 7.945845 7.773983 4.816202 23 C 7.398527 5.388158 5.486578 14.502763 4.332895 24 C 2.454675 6.708625 8.609472 5.395591 5.555434 25 C 6.400049 1.323738 1.353564 11.740732 4.126172 26 C 3.744737 7.874816 9.663813 4.833288 6.839280 27 C 2.832083 6.534030 8.614540 4.833662 5.624628 28 C 4.879701 8.737867 10.593548 3.511325 7.940687 29 C 4.217398 7.546306 9.641893 3.511309 6.917355 30 C 5.073885 8.595382 10.588088 2.592014 7.979790 31 C 6.468531 9.728618 11.726594 1.163399 9.297900 32 H 3.329166 4.967444 6.097714 10.940797 2.143590 33 H 2.971096 2.732559 4.162029 9.472630 2.161034 34 H 4.073254 3.303456 3.919512 11.130270 2.194551 35 H 2.800210 5.292552 7.171692 9.324202 2.831204 36 H 4.064201 5.514763 6.981145 11.070520 2.769908 37 H 3.253509 6.388646 7.984478 10.137270 3.502509 38 H 3.791052 1.918969 4.050319 9.732394 1.934193 39 H 5.277273 3.548283 4.951699 11.529046 2.710643 40 H 7.586064 6.077383 5.799649 15.069929 4.730403 41 H 7.579707 5.307376 5.847979 13.991612 4.714263 42 H 6.414323 3.228223 2.153102 12.899546 4.011332 43 H 3.359212 7.329322 8.687053 7.745221 5.835013 44 H 7.101386 2.103291 2.150387 11.898649 4.960477 45 H 4.108447 8.273229 9.903763 5.634089 7.126630 46 H 2.452413 5.808170 7.969688 5.652281 4.850145 47 H 5.845862 9.678893 11.457193 3.494545 8.916806 48 H 4.846290 7.696589 9.852608 3.494774 7.247782 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814345 4.491181 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686861 6.175455 21 C 4.906465 2.533748 3.624963 6.123704 5.439586 22 C 3.914446 4.587000 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582794 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235290 6.573621 6.148193 26 C 6.172394 6.711941 8.344800 6.612014 4.731268 27 C 5.224577 5.847239 7.072581 5.375655 4.124305 28 C 7.364727 7.843498 9.450379 7.687266 5.979220 29 C 6.587302 7.114790 8.343147 6.648648 5.509907 30 C 7.548364 8.024823 9.455170 7.708296 6.310055 31 C 8.922858 9.347718 10.754841 9.014317 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579913 34 H 2.767852 1.089768 2.829551 4.236449 3.133504 35 H 2.167193 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012734 1.093103 2.717557 38 H 3.223275 2.409256 2.733544 3.788217 3.750412 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607344 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931640 6.400641 5.626442 43 H 4.948404 5.464094 7.199067 5.798120 3.498729 44 H 6.490803 4.461887 5.034043 7.289016 6.983631 45 H 6.359036 6.879058 8.609548 6.922026 4.861910 46 H 4.573180 5.258329 6.231652 4.612118 3.718025 47 H 8.303659 8.740472 10.432156 8.663685 6.875381 48 H 7.050527 7.552816 8.594995 6.975270 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299016 6.832942 4.530033 4.985249 22 C 6.664057 7.300775 1.373746 8.017091 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806561 1.470228 9.274904 9.174916 25 C 4.906902 4.337293 7.253852 5.578281 5.069968 26 C 9.134336 9.162818 2.510949 10.499930 10.528426 27 C 8.129784 7.592937 2.482733 9.429861 8.963026 28 C 10.331746 10.158938 3.780363 11.689534 11.537148 29 C 9.451427 8.762192 3.762700 10.734371 10.121745 30 C 10.479807 9.985242 4.273612 11.801960 11.358468 31 C 11.825695 11.203402 5.702207 13.133293 12.566739 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139901 4.491908 3.634726 5.471532 5.748345 34 H 2.893780 4.122799 4.799490 4.169901 5.117262 35 H 4.547222 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011416 5.347139 4.128570 3.849932 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023044 2.901096 4.936319 5.077997 4.221679 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699279 4.790505 7.109224 4.386674 5.355552 43 H 7.582527 8.339968 2.220425 8.924872 9.593251 44 H 5.794314 4.888782 7.956050 6.362372 5.527993 45 H 9.254829 9.552127 2.745107 10.623690 10.892628 46 H 7.371380 6.637305 2.671093 8.625688 7.994835 47 H 11.260843 11.187177 4.655543 12.627791 12.564469 48 H 9.793133 8.846777 4.630079 11.020852 10.172431 21 22 23 24 25 21 C 0.000000 22 C 6.881900 0.000000 23 C 5.063881 8.855659 0.000000 24 C 7.827618 2.538461 9.809948 0.000000 25 C 2.090980 7.665361 5.625293 7.948197 0.000000 26 C 8.869129 3.026384 11.110373 1.403718 9.062870 27 C 7.996345 3.776909 9.773106 1.403218 7.763362 28 C 9.908407 4.409871 12.216130 2.425840 9.888828 29 C 9.132427 4.958867 11.008134 2.426748 8.707913 30 C 10.032667 5.218559 12.175434 2.803578 9.731581 31 C 11.259266 6.623474 13.446253 4.232192 10.808417 32 H 4.945082 4.212170 4.845077 5.688501 6.036410 33 H 3.200938 3.826934 6.131359 4.664273 3.871316 34 H 2.646437 4.615830 5.108659 6.064872 4.137498 35 H 6.403972 4.873249 5.722727 4.902776 6.523931 36 H 6.147269 5.781242 4.315748 6.398495 6.582056 37 H 7.005554 4.632303 5.935099 5.352403 7.591964 38 H 3.674879 5.668580 5.125126 5.630431 3.138569 39 H 4.680243 7.284715 3.372950 7.430687 4.273567 40 H 5.044404 8.517358 2.162736 9.989482 6.329233 41 H 5.767359 9.439579 2.145524 9.847002 5.532915 42 H 1.081130 6.952294 5.157149 8.219126 3.150568 43 H 7.618042 1.080610 9.826925 2.948441 8.470732 44 H 3.136696 8.482501 6.216921 8.509218 1.081487 45 H 9.018250 2.729621 11.352680 2.165551 9.438713 46 H 7.395834 4.042902 8.870593 2.147512 7.057175 47 H 10.758821 5.069038 13.205101 3.408739 10.799461 48 H 9.461210 5.900690 11.162486 3.409931 8.811429 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522890 8.394713 33 H 5.737276 4.985711 6.842644 6.223820 7.057531 34 H 7.087435 6.531984 8.309350 7.839588 8.647165 35 H 6.243207 4.689256 7.183883 5.876898 7.031758 36 H 7.694172 6.366665 8.754326 7.608184 8.721873 37 H 6.515641 5.540857 7.612564 6.793024 7.738456 38 H 6.950310 5.295628 7.808291 6.372812 7.561282 39 H 8.816591 7.037919 9.704905 8.114787 9.397450 40 H 11.155675 10.252745 12.394143 11.584676 12.596349 41 H 11.226106 9.504231 12.161906 10.585117 11.875161 42 H 9.192552 8.547981 10.311990 9.739902 10.566383 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622552 8.174562 10.336518 8.997628 10.053746 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375634 3.252962 0.000000 34 H 10.008980 2.605515 1.778923 0.000000 35 H 8.273440 3.059628 4.266717 4.747886 0.000000 36 H 10.001517 2.495852 4.718874 4.526875 1.776025 37 H 9.047406 2.476030 4.855840 4.878030 1.774296 38 H 8.729645 4.034592 2.598105 3.460080 3.490688 39 H 10.546904 4.319927 4.529529 4.581903 3.540353 40 H 13.954416 4.494531 6.149402 4.651211 6.434443 41 H 13.020487 5.807069 6.601173 6.116759 5.550741 42 H 11.839099 4.907537 3.584443 2.546365 6.838153 43 H 6.633717 5.144526 4.666045 5.396508 5.930009 44 H 11.033617 6.968096 4.765888 5.189771 7.119255 45 H 4.581220 6.840290 5.920900 7.093362 6.713319 46 H 4.596591 5.578243 4.518491 6.038761 3.823300 47 H 2.676191 8.953782 7.720528 9.141063 8.206126 48 H 2.676153 8.052312 6.726663 8.371802 6.088274 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929042 6.135530 6.056553 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410181 7.181038 4.505613 5.348155 4.682231 43 H 6.816212 5.593058 6.662762 8.345200 9.357186 44 H 7.267646 8.338406 3.663386 4.659112 7.148406 45 H 8.007987 6.736587 7.464764 9.317932 11.190503 46 H 5.532244 4.920558 4.403387 6.025989 9.500976 47 H 9.741794 8.530484 8.831865 10.759920 13.294363 48 H 7.851317 7.199953 6.471358 8.093534 11.928979 41 42 43 44 45 41 H 0.000000 42 H 6.227510 0.000000 43 H 10.484701 7.616163 0.000000 44 H 5.801606 4.167719 9.289877 0.000000 45 H 11.662312 9.219360 2.255153 10.080898 0.000000 46 H 8.488831 8.010647 4.795829 7.443654 4.298394 47 H 13.211272 11.115113 4.702438 11.253949 2.452105 48 H 10.531215 10.157196 6.345180 8.983242 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710794882 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2752. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2025 888. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2752. Iteration 1 A^-1*A deviation from orthogonality is 4.58D-15 for 350 253. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000020 -0.000001548 -0.000000996 2 9 -0.000000058 -0.000000408 -0.000000419 3 9 -0.000000389 0.000001971 -0.000000070 4 8 0.000000011 0.000000741 0.000000269 5 7 0.000000673 -0.000000298 0.000001405 6 7 -0.000000084 -0.000000362 -0.000000607 7 7 0.000000054 0.000000339 0.000001896 8 7 0.000000556 0.000000171 0.000002056 9 7 0.000000153 -0.000000516 0.000000045 10 6 0.000000039 0.000000250 0.000000045 11 6 -0.000000232 -0.000000008 -0.000000806 12 6 0.000000191 -0.000000276 0.000000676 13 6 -0.000000149 0.000000713 0.000000004 14 6 -0.000000512 0.000000702 -0.000001316 15 6 -0.000000146 -0.000000553 -0.000000845 16 6 -0.000000138 0.000000373 -0.000000180 17 6 -0.000000266 0.000001548 0.000000151 18 6 0.000000050 -0.000001017 -0.000000655 19 6 -0.000000216 0.000000774 -0.000000231 20 6 -0.000000320 0.000001986 0.000000201 21 6 0.000000697 -0.000000377 0.000001686 22 6 0.000000090 -0.000001774 -0.000001040 23 6 -0.000000297 0.000001599 -0.000000058 24 6 -0.000000040 -0.000000980 -0.000000588 25 6 0.000000622 0.000000834 0.000002578 26 6 0.000000131 -0.000001582 -0.000000675 27 6 -0.000000023 -0.000000214 -0.000000262 28 6 0.000000168 -0.000001490 -0.000000541 29 6 -0.000000025 -0.000000091 -0.000000103 30 6 0.000000080 -0.000000734 -0.000000232 31 6 0.000000034 -0.000000673 -0.000000057 32 1 -0.000000239 -0.000000316 -0.000001033 33 1 0.000000292 -0.000000673 0.000000648 34 1 0.000000265 -0.000000827 0.000000360 35 1 -0.000000465 0.000001012 -0.000001132 36 1 -0.000000580 0.000001103 -0.000001324 37 1 -0.000000596 0.000000455 -0.000001900 38 1 0.000000060 0.000000877 0.000000851 39 1 -0.000000251 0.000001859 0.000000378 40 1 -0.000000207 0.000000465 -0.000000413 41 1 -0.000000402 0.000002612 0.000000338 42 1 0.000000536 -0.000000834 0.000001627 43 1 0.000000153 -0.000002341 -0.000001041 44 1 0.000000592 0.000000924 0.000002899 45 1 0.000000174 -0.000002189 -0.000000884 46 1 -0.000000099 0.000000284 -0.000000191 47 1 0.000000196 -0.000001986 -0.000000609 48 1 -0.000000064 0.000000476 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002899 RMS 0.000000899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000050 Search for a local minimum. Step number 139 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -3.09D-11 DEPred=-1.46D-11 R= 2.11D+00 Trust test= 2.11D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.62129319D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 -0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 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2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 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D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.567716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595309 2.560101 2 9 0 -3.572669 -1.272250 1.666719 3 9 0 -6.950208 -1.307324 -1.571066 4 8 0 -0.926173 0.488279 -1.189495 5 7 0 -2.337239 2.045235 0.855954 6 7 0 1.552295 -0.731093 0.280559 7 7 0 -2.056175 2.825216 -0.211360 8 7 0 -3.813778 3.660746 0.926636 9 7 0 8.536328 1.812229 -1.368953 10 6 0 -1.598768 -0.113593 -0.111401 11 6 0 -0.842051 -1.436834 0.230537 12 6 0 -1.565810 0.843145 1.104091 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675955 -2.318605 -1.010132 15 6 0 0.497080 -1.198522 0.876672 16 6 0 -3.964459 -0.998944 0.401765 17 6 0 -3.519976 -0.193058 -1.784362 18 6 0 2.634596 -0.650798 1.128937 19 6 0 -5.275869 -1.299029 0.071129 20 6 0 -4.827798 -0.477000 -2.166569 21 6 0 -3.386770 2.555520 1.518527 22 6 0 2.388951 -1.078356 2.411135 23 6 0 -5.685241 -1.026164 -1.225821 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971889 3.777373 -0.126814 26 6 0 5.071616 -0.109718 1.399180 27 6 0 3.974860 0.359462 -0.700553 28 6 0 6.261755 0.388683 0.895828 29 6 0 5.160096 0.859932 -1.215729 30 6 0 6.313193 0.878184 -0.418284 31 6 0 7.538587 1.392830 -0.942203 32 1 0 -1.464043 -1.965962 0.958906 33 1 0 -0.528801 1.131600 1.293852 34 1 0 -1.974405 0.369044 1.996208 35 1 0 -0.042109 -1.822176 -1.746413 36 1 0 -1.646871 -2.529402 -1.465632 37 1 0 -0.212392 -3.269226 -0.733901 38 1 0 -1.187103 1.430076 -1.201687 39 1 0 -2.826933 0.228597 -2.503492 40 1 0 -5.949626 -1.729861 0.802070 41 1 0 -5.179905 -0.279710 -3.172796 42 1 0 -3.793319 2.101924 2.411730 43 1 0 3.058313 -1.114290 3.258708 44 1 0 -3.024255 4.579915 -0.849862 45 1 0 5.054351 -0.489737 2.415191 46 1 0 3.078590 0.343242 -1.310222 47 1 0 7.153848 0.399470 1.512835 48 1 0 5.198784 1.238053 -2.231839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610432 4.273331 6.297522 0.000000 5 N 5.076689 3.631713 6.197545 2.932419 0.000000 6 N 2.562273 5.336623 8.720844 3.129014 4.813268 7 N 5.930688 4.755645 6.548148 2.773972 1.351490 8 N 7.158670 4.994027 6.384155 4.783390 2.189758 9 N 9.352237 12.859126 15.798900 9.556357 11.101304 10 C 3.861749 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673158 2.969668 6.385353 2.407405 1.449722 13 C 5.018745 2.372205 4.138974 2.420093 2.916997 14 C 3.916885 4.080605 6.379936 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307639 16 C 5.231487 1.352149 3.591915 3.738332 3.481546 17 C 6.260156 3.616268 3.612973 2.746981 3.657881 18 C 2.537916 6.261433 9.979455 4.399057 5.662354 19 C 6.538941 2.333991 2.345268 4.868624 4.520576 20 C 7.406455 4.111189 2.355565 4.136317 4.658348 21 C 5.961517 3.835146 6.096330 4.202547 1.341979 22 C 1.712090 6.011044 10.155306 5.138961 5.874715 23 C 7.499631 3.590307 1.341039 4.994356 4.997640 24 C 3.978994 7.641532 11.139098 5.197336 6.619284 25 C 7.073823 5.392253 6.615666 4.016513 2.090195 26 C 4.702538 8.726208 12.441096 6.559902 7.734988 27 C 4.976473 8.076611 11.085715 4.927046 6.716184 28 C 6.077493 10.003442 13.546880 7.484972 8.757194 29 C 6.293999 9.440121 12.307832 6.097662 7.868090 30 C 6.766618 10.329660 13.491596 7.290763 8.821319 31 C 8.191202 11.720458 14.751661 8.516545 10.059371 32 H 2.768307 2.329922 6.077217 3.305787 4.106430 33 H 3.272563 3.896493 7.442484 2.595915 2.072904 34 H 3.416611 2.314488 6.347777 3.355846 2.059477 35 H 4.387102 4.941330 6.929477 2.535731 5.195846 36 H 4.784280 3.885968 5.443342 3.114812 5.176261 37 H 3.821646 4.587194 7.067395 3.851739 5.940212 38 H 5.206647 4.606652 6.390867 0.977350 2.436211 39 H 6.469808 4.494366 4.497763 2.325277 3.850436 40 H 6.940890 2.570399 2.609880 5.841366 5.225285 41 H 8.361935 5.195118 2.599135 4.755789 5.451326 42 H 5.870000 3.462482 6.119770 4.877827 2.131624 43 H 2.446471 6.821239 11.114607 6.183112 6.698344 44 H 8.006807 6.393886 7.112864 4.610725 3.131518 45 H 4.433281 8.694712 12.675494 7.051025 7.968243 46 H 4.908832 7.463996 10.167064 4.009206 6.076207 47 H 6.775795 10.857094 14.537812 8.520400 9.655090 48 H 7.117698 9.921631 12.430349 6.258094 8.183987 6 7 8 9 10 6 N 0.000000 7 N 5.090223 0.000000 8 N 6.964223 2.254399 0.000000 9 N 7.613547 10.703610 12.696923 0.000000 10 C 3.234831 2.975871 4.497713 10.392804 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562212 12 C 3.588734 2.428883 3.608840 10.445490 1.547209 13 C 4.674937 3.425757 4.407559 11.835108 1.535057 14 C 3.025091 5.385344 7.024930 10.102410 2.553699 15 C 1.298968 4.888086 6.496036 8.873385 2.558503 16 C 5.524583 4.317600 4.691578 12.934752 2.577534 17 C 5.502846 3.705000 4.720978 12.228990 2.548756 18 C 1.377523 5.990192 7.759630 6.865595 4.443917 19 C 6.854943 5.239812 5.241085 14.231323 3.867771 20 C 6.838025 4.733853 5.264703 13.582217 3.844791 21 C 6.060425 2.199029 1.324461 12.290251 3.602469 22 C 2.315154 6.471050 7.945858 7.773982 4.816207 23 C 7.398525 5.388170 5.486581 14.502758 4.332896 24 C 2.454675 6.708609 8.609460 5.395591 5.555431 25 C 6.400036 1.323738 1.353564 11.740687 4.126174 26 C 3.744735 7.874838 9.663846 4.833288 6.839290 27 C 2.832086 6.533960 8.614470 4.833662 5.624607 28 C 4.879700 8.737878 10.593569 3.511325 7.940693 29 C 4.217400 7.546235 9.641820 3.511309 6.917335 30 C 5.073885 8.595352 10.588059 2.592014 7.979782 31 C 6.468531 9.728582 11.726559 1.163399 9.297892 32 H 3.329167 4.967446 6.097716 10.940798 2.143590 33 H 2.971085 2.732557 4.162031 9.472610 2.161034 34 H 4.073249 3.303456 3.919513 11.130255 2.194551 35 H 2.800214 5.292552 7.171689 9.324213 2.831203 36 H 4.064204 5.514767 6.981143 11.070530 2.769907 37 H 3.253516 6.388646 7.984477 10.137286 3.502508 38 H 3.791043 1.918971 4.050317 9.732375 1.934194 39 H 5.277271 3.548290 4.951696 11.529040 2.710643 40 H 7.586062 6.077395 5.799656 15.069924 4.730404 41 H 7.579705 5.307387 5.847978 13.991608 4.714264 42 H 6.414317 3.228223 2.153102 12.899522 4.011329 43 H 3.359212 7.329329 8.687069 7.745218 5.835018 44 H 7.101371 2.103291 2.150387 11.898597 4.960479 45 H 4.108443 8.273286 9.903838 5.634089 7.126650 46 H 2.452418 5.808054 7.969573 5.652280 4.850107 47 H 5.845860 9.678926 11.457241 3.494545 8.916819 48 H 4.846294 7.696483 9.852496 3.494774 7.247752 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438822 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587010 6.197632 4.757829 2.438891 23 C 5.074063 5.088470 2.797945 5.177825 6.532326 24 C 4.942240 5.582788 7.052454 5.333108 3.584987 25 C 5.643745 3.478775 4.235298 6.573622 6.148191 26 C 6.172392 6.711963 8.344807 6.612000 4.731267 27 C 5.224580 5.847196 7.072566 5.375682 4.124306 28 C 7.364725 7.843512 9.450383 7.687257 5.979219 29 C 6.587305 7.114749 8.343132 6.648673 5.509908 30 C 7.548364 8.024808 9.455165 7.708304 6.310055 31 C 8.922859 9.347701 10.754834 9.014326 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579910 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703355 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733547 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147799 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873368 3.931634 6.400639 5.626444 43 H 4.948404 5.464105 7.199071 5.798115 3.498729 44 H 6.490804 4.461888 5.034052 7.289017 6.983628 45 H 6.359030 6.879105 8.609564 6.921995 4.861907 46 H 4.573186 5.258256 6.231625 4.612168 3.718028 47 H 8.303656 8.740501 10.432166 8.663666 6.875379 48 H 7.050532 7.552755 8.594972 6.975309 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299012 6.832942 4.530034 4.985246 22 C 6.664060 7.300779 1.373746 8.017093 8.567291 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274902 9.174914 25 C 4.906913 4.337301 7.253846 5.578294 5.069979 26 C 9.134343 9.162824 2.510949 10.499935 10.528431 27 C 8.129770 7.592923 2.482733 9.429850 8.963016 28 C 10.331750 10.158942 3.780362 11.689537 11.537152 29 C 9.451413 8.762179 3.762700 10.734360 10.121734 30 C 10.479802 9.985237 4.273612 11.801956 11.358465 31 C 11.825689 11.203397 5.702207 13.133288 12.566735 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491910 3.634724 5.471532 5.748346 34 H 2.893779 4.122797 4.799492 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011414 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023047 2.901099 4.936317 5.078000 4.221682 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699275 4.790496 7.109228 4.386667 5.355541 43 H 7.582531 8.339972 2.220425 8.924875 9.593254 44 H 5.794327 4.888793 7.956041 6.362388 5.528008 45 H 9.254843 9.552139 2.745106 10.623702 10.892638 46 H 7.371357 6.637281 2.671094 8.625669 7.994817 47 H 11.260853 11.187186 4.655543 12.627798 12.564476 48 H 9.793113 8.846756 4.630079 11.020835 10.172415 21 22 23 24 25 21 C 0.000000 22 C 6.881915 0.000000 23 C 5.063880 8.855662 0.000000 24 C 7.827610 2.538461 9.809946 0.000000 25 C 2.090980 7.665369 5.625306 7.948181 0.000000 26 C 8.869161 3.026385 11.110377 1.403718 9.062897 27 C 7.996285 3.776907 9.773096 1.403218 7.763286 28 C 9.908429 4.409872 12.216133 2.425840 9.888842 29 C 9.132365 4.958865 11.008124 2.426748 8.707834 30 C 10.032646 5.218557 12.175430 2.803577 9.731547 31 C 11.259239 6.623473 13.446249 4.232192 10.808377 32 H 4.945083 4.212170 4.845076 5.688502 6.036413 33 H 3.200940 3.826944 6.131360 4.664265 3.871316 34 H 2.646438 4.615842 5.108657 6.064869 4.137499 35 H 6.403969 4.873245 5.722726 4.902779 6.523930 36 H 6.147266 5.781237 4.315747 6.398497 6.582060 37 H 7.005553 4.632294 5.935098 5.352408 7.591965 38 H 3.674877 5.668586 5.125129 5.630423 3.138569 39 H 4.680238 7.284719 3.372950 7.430686 4.273572 40 H 5.044406 8.517360 2.162736 9.989480 6.329247 41 H 5.767354 9.439581 2.145524 9.847001 5.532925 42 H 1.081130 6.952312 5.157139 8.219123 3.150568 43 H 7.618060 1.080610 9.826928 2.948439 8.470742 44 H 3.136696 8.482507 6.216938 8.509199 1.081487 45 H 9.018321 2.729624 11.352690 2.165551 9.438779 46 H 7.395733 4.042899 8.870577 2.147512 7.057053 47 H 10.758866 5.069039 13.205108 3.408739 10.799501 48 H 9.461115 5.900687 11.162471 3.409931 8.811309 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522894 8.394714 33 H 5.737302 4.985660 6.842660 6.223772 7.057515 34 H 7.087458 6.531949 8.309365 7.839554 8.647154 35 H 6.243192 4.689286 7.183873 5.876926 7.031767 36 H 7.694159 6.366689 8.754317 7.608208 8.721881 37 H 6.515617 5.540899 7.612548 6.793064 7.738468 38 H 6.950326 5.295584 7.808300 6.372769 7.561266 39 H 8.816597 7.037905 9.704909 8.114773 9.397445 40 H 11.155679 10.252734 12.394146 11.584665 12.596345 41 H 11.226110 9.504222 12.161909 10.585108 11.875158 42 H 9.192589 8.547928 10.312015 9.739848 10.566367 43 H 2.918972 4.322933 4.254899 5.323122 5.299478 44 H 9.622576 8.174480 10.336529 8.997540 10.053706 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375615 3.252961 0.000000 34 H 10.008966 2.605516 1.778922 0.000000 35 H 8.273450 3.059628 4.266717 4.747886 0.000000 36 H 10.001526 2.495852 4.718873 4.526875 1.776026 37 H 9.047421 2.476030 4.855838 4.878031 1.774296 38 H 8.729627 4.034592 2.598108 3.460081 3.490685 39 H 10.546899 4.319926 4.529531 4.581902 3.540352 40 H 13.954411 4.494530 6.149403 4.651210 6.434442 41 H 13.020483 5.807068 6.601175 6.116757 5.550741 42 H 11.839078 4.907537 3.584447 2.546367 6.838150 43 H 6.633714 5.144525 4.666055 5.396521 5.930005 44 H 11.033570 6.968099 4.765887 5.189772 7.119254 45 H 4.581221 6.840283 5.920956 7.093410 6.713289 46 H 4.596591 5.578251 4.518404 6.038700 3.823357 47 H 2.676191 8.953779 7.720561 9.141092 8.206108 48 H 2.676153 8.052318 6.726593 8.371749 6.088316 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174312 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056556 4.951112 0.000000 41 H 4.523036 6.289801 4.769812 2.498563 4.300578 42 H 6.410176 7.181037 4.505610 5.348146 4.682227 43 H 6.816208 5.593049 6.662768 8.345204 9.357188 44 H 7.267651 8.338407 3.663386 4.659120 7.148423 45 H 8.007958 6.736537 7.464800 9.317945 11.190513 46 H 5.532288 4.920633 4.403308 6.025964 9.500959 47 H 9.741776 8.530454 8.831887 10.759929 13.294370 48 H 7.851355 7.200014 6.471293 8.093512 11.928963 41 42 43 44 45 41 H 0.000000 42 H 6.227498 0.000000 43 H 10.484704 7.616185 0.000000 44 H 5.801621 4.167719 9.289885 0.000000 45 H 11.662320 9.219435 2.255162 10.080963 0.000000 46 H 8.488816 8.010556 4.795824 7.443523 4.298394 47 H 13.211279 11.115162 4.702441 11.253987 2.452106 48 H 10.531201 10.157112 6.345174 8.983111 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711333860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000001 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1633 987. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2399 906. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 -0.000001608 -0.000001117 2 9 -0.000000021 -0.000000386 -0.000000386 3 9 -0.000000385 0.000001982 -0.000000062 4 8 -0.000000168 0.000000907 0.000000365 5 7 0.000000083 0.000000064 0.000001299 6 7 -0.000000120 -0.000000439 -0.000000689 7 7 0.000000772 0.000000544 0.000001610 8 7 0.000000735 -0.000000070 0.000002840 9 7 0.000000085 -0.000000572 0.000000067 10 6 -0.000000140 0.000000380 0.000000043 11 6 -0.000000194 0.000000003 -0.000000786 12 6 0.000000280 -0.000000504 0.000000484 13 6 -0.000000121 0.000000805 0.000000009 14 6 -0.000000457 0.000000658 -0.000001313 15 6 -0.000000068 -0.000000608 -0.000000755 16 6 -0.000000125 0.000000400 -0.000000246 17 6 -0.000000207 0.000001584 0.000000260 18 6 -0.000000048 -0.000001091 -0.000000782 19 6 -0.000000209 0.000000783 -0.000000250 20 6 -0.000000326 0.000001984 0.000000159 21 6 0.000000376 -0.000000285 0.000001834 22 6 0.000000056 -0.000001720 -0.000000825 23 6 -0.000000319 0.000001564 -0.000000024 24 6 0.000000100 -0.000000931 -0.000000522 25 6 0.000000501 0.000000211 0.000002238 26 6 0.000000100 -0.000001586 -0.000000659 27 6 -0.000000050 -0.000000221 -0.000000311 28 6 0.000000107 -0.000001473 -0.000000487 29 6 0.000000006 -0.000000125 -0.000000145 30 6 0.000000076 -0.000000744 -0.000000252 31 6 0.000000147 -0.000000598 -0.000000087 32 1 -0.000000197 -0.000000322 -0.000001026 33 1 0.000000300 -0.000000634 0.000000627 34 1 0.000000243 -0.000000836 0.000000355 35 1 -0.000000511 0.000000992 -0.000001063 36 1 -0.000000552 0.000001080 -0.000001337 37 1 -0.000000611 0.000000448 -0.000001913 38 1 0.000000092 0.000000860 0.000000912 39 1 -0.000000247 0.000001877 0.000000356 40 1 -0.000000193 0.000000467 -0.000000417 41 1 -0.000000398 0.000002617 0.000000323 42 1 0.000000601 -0.000000735 0.000001446 43 1 0.000000163 -0.000002325 -0.000001013 44 1 0.000000614 0.000000989 0.000002841 45 1 0.000000154 -0.000002133 -0.000000885 46 1 -0.000000111 0.000000253 -0.000000205 47 1 0.000000216 -0.000001960 -0.000000592 48 1 -0.000000065 0.000000453 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002841 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000055 Search for a local minimum. Step number 140 out of a maximum of 288 All quantities 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= 1.86D-11 DEPred=-1.57D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-4.44542146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 -0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00001 0.00001 3.12069 D3 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D4 3.13416 -0.00000 0.00000 0.00001 0.00001 3.13417 D5 -2.80321 0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 -0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 -0.00000 0.00000 -0.00000 -0.00000 3.11056 D9 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 0.00000 0.00000 0.00000 0.00000 -0.98616 D11 1.10083 0.00000 0.00000 0.00000 0.00000 1.10084 D12 -3.12433 0.00000 0.00000 0.00000 0.00000 -3.12433 D13 2.11781 0.00000 0.00000 0.00001 0.00001 2.11782 D14 -2.07838 0.00000 0.00000 0.00001 0.00001 -2.07837 D15 -0.02035 0.00000 0.00000 0.00001 0.00001 -0.02035 D16 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D17 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D18 -3.11162 -0.00000 0.00000 -0.00000 -0.00000 -3.11163 D19 0.03714 0.00000 0.00000 -0.00000 -0.00000 0.03714 D20 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D21 -3.11986 -0.00000 0.00000 -0.00001 -0.00001 -3.11987 D22 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D23 -3.13388 0.00000 0.00000 -0.00000 -0.00000 -3.13389 D24 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D25 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D26 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D27 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D29 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D30 -0.92512 -0.00000 0.00000 -0.00000 -0.00000 -0.92512 D31 1.24543 -0.00000 0.00000 -0.00000 -0.00000 1.24543 D32 -2.98993 -0.00000 0.00000 -0.00000 -0.00000 -2.98993 D33 -2.99522 0.00000 0.00000 -0.00000 -0.00000 -2.99522 D34 -0.82468 0.00000 0.00000 0.00000 0.00000 -0.82468 D35 1.22314 -0.00000 0.00000 -0.00000 -0.00000 1.22314 D36 1.17134 0.00000 0.00000 -0.00000 -0.00000 1.17134 D37 -2.94130 0.00000 0.00000 -0.00000 -0.00000 -2.94130 D38 -0.89348 -0.00000 0.00000 -0.00000 -0.00000 -0.89348 D39 1.15900 -0.00000 0.00000 0.00000 0.00000 1.15900 D40 -0.92547 -0.00000 0.00000 0.00000 0.00000 -0.92547 D41 -3.02598 -0.00000 0.00000 0.00000 0.00000 -3.02598 D42 -3.07282 0.00000 0.00000 0.00000 0.00000 -3.07281 D43 1.12590 0.00000 0.00000 0.00000 0.00000 1.12590 D44 -0.97461 0.00000 0.00000 0.00000 0.00000 -0.97461 D45 -0.96650 0.00000 0.00000 0.00000 0.00000 -0.96650 D46 -3.05097 0.00000 0.00000 0.00000 0.00000 -3.05097 D47 1.13171 0.00000 0.00000 0.00000 0.00000 1.13171 D48 -3.09828 0.00000 0.00000 0.00000 0.00000 -3.09827 D49 0.04798 0.00000 0.00000 0.00000 0.00000 0.04798 D50 1.12400 -0.00000 0.00000 0.00000 0.00000 1.12400 D51 -2.01293 -0.00000 0.00000 0.00000 0.00000 -2.01293 D52 -0.98887 -0.00000 0.00000 0.00000 0.00000 -0.98887 D53 2.15738 -0.00000 0.00000 0.00000 0.00000 2.15738 D54 1.12337 -0.00000 0.00000 0.00000 0.00000 1.12337 D55 -0.97954 -0.00000 0.00000 0.00000 0.00000 -0.97954 D56 -3.06759 -0.00000 0.00000 0.00000 0.00000 -3.06759 D57 -1.07617 0.00000 0.00000 0.00000 0.00000 -1.07617 D58 3.10410 0.00000 0.00000 0.00000 0.00000 3.10410 D59 1.01605 0.00000 0.00000 0.00000 0.00000 1.01605 D60 -3.12209 0.00000 0.00000 0.00000 0.00000 -3.12209 D61 1.05818 0.00000 0.00000 0.00000 0.00000 1.05818 D62 -1.02986 0.00000 0.00000 0.00000 0.00000 -1.02986 D63 1.92777 -0.00000 0.00000 -0.00002 -0.00002 1.92775 D64 -1.24531 -0.00000 0.00000 -0.00001 -0.00001 -1.24532 D65 -2.17287 -0.00000 0.00000 -0.00002 -0.00002 -2.17289 D66 0.93724 0.00000 0.00000 -0.00001 -0.00001 0.93723 D67 -0.10992 -0.00000 0.00000 -0.00002 -0.00002 -0.10993 D68 3.00019 -0.00000 0.00000 -0.00001 -0.00001 3.00018 D69 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D70 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D71 3.13491 0.00000 0.00000 0.00000 0.00000 3.13491 D72 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D73 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D74 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D75 0.00433 -0.00000 0.00000 -0.00000 -0.00000 0.00433 D76 -3.12887 -0.00000 0.00000 -0.00000 -0.00000 -3.12887 D77 -3.13788 -0.00000 0.00000 -0.00000 -0.00000 -3.13788 D78 0.00366 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D79 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D80 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D81 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D82 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D83 3.13217 0.00000 0.00000 0.00000 0.00000 3.13217 D84 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D85 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D86 -3.13713 0.00000 0.00000 -0.00001 -0.00001 -3.13714 D87 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D88 0.00103 -0.00000 0.00000 -0.00001 -0.00001 0.00102 D89 -3.06414 -0.00000 0.00000 -0.00006 -0.00006 -3.06420 D90 0.07831 -0.00000 0.00000 -0.00006 -0.00006 0.07825 D91 0.08102 -0.00000 0.00000 -0.00007 -0.00007 0.08096 D92 -3.05971 -0.00000 0.00000 -0.00007 -0.00007 -3.05978 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D95 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00235 0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D101 -3.13727 -0.00000 0.00000 -0.00000 -0.00000 -3.13727 D102 0.00980 -0.00000 0.00000 -0.00001 -0.00001 0.00979 D103 0.00348 0.00000 0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 0.00000 -0.00001 -0.00001 -3.13266 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14085 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 0.00001 0.00001 3.13437 D112 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.994638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595299 2.560094 2 9 0 -3.572667 -1.272264 1.666709 3 9 0 -6.950206 -1.307316 -1.571078 4 8 0 -0.926176 0.488299 -1.189487 5 7 0 -2.337249 2.045228 0.855976 6 7 0 1.552299 -0.731095 0.280551 7 7 0 -2.056195 2.825216 -0.211335 8 7 0 -3.813794 3.660732 0.926680 9 7 0 8.536344 1.812193 -1.368964 10 6 0 -1.598769 -0.113587 -0.111400 11 6 0 -0.842048 -1.436829 0.230525 12 6 0 -1.565813 0.843140 1.104100 13 6 0 -3.049142 -0.441380 -0.492669 14 6 0 -0.675950 -2.318589 -1.010152 15 6 0 0.497083 -1.198520 0.876663 16 6 0 -3.964458 -0.998947 0.401757 17 6 0 -3.519976 -0.193040 -1.784363 18 6 0 2.634597 -0.650793 1.128933 19 6 0 -5.275867 -1.299032 0.071118 20 6 0 -4.827797 -0.476982 -2.166573 21 6 0 -3.386777 2.555504 1.518560 22 6 0 2.388947 -1.078344 2.411132 23 6 0 -5.685239 -1.026157 -1.225830 24 6 0 3.909278 -0.131163 0.612458 25 6 0 -2.971914 3.777367 -0.126777 26 6 0 5.071599 -0.109643 1.399205 27 6 0 3.974887 0.359379 -0.700586 28 6 0 6.261741 0.388749 0.895852 29 6 0 5.160126 0.859840 -1.215764 30 6 0 6.313204 0.878166 -0.418291 31 6 0 7.538601 1.392802 -0.942212 32 1 0 -1.464039 -1.965966 0.958890 33 1 0 -0.528806 1.131598 1.293862 34 1 0 -1.974404 0.369028 1.996213 35 1 0 -0.042104 -1.822153 -1.746428 36 1 0 -1.646865 -2.529384 -1.465654 37 1 0 -0.212384 -3.269212 -0.733929 38 1 0 -1.187111 1.430094 -1.201671 39 1 0 -2.826934 0.228623 -2.503489 40 1 0 -5.949624 -1.729872 0.802054 41 1 0 -5.179904 -0.279684 -3.172799 42 1 0 -3.793318 2.101901 2.411763 43 1 0 3.058307 -1.114279 3.258707 44 1 0 -3.024288 4.579914 -0.849820 45 1 0 5.054314 -0.489591 2.415243 46 1 0 3.078633 0.343104 -1.310276 47 1 0 7.153817 0.399595 1.512881 48 1 0 5.198833 1.237896 -2.231897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439091 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076671 3.631707 6.197540 2.932418 0.000000 6 N 2.562273 5.336627 8.720846 3.129021 4.813281 7 N 5.930674 4.755636 6.548134 2.773970 1.351490 8 N 7.158648 4.994019 6.384150 4.783392 2.189757 9 N 9.352238 12.859134 15.798905 9.556369 11.101337 10 C 3.861740 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089658 6.369626 2.393665 3.840773 12 C 3.673142 2.969667 6.385352 2.407404 1.449722 13 C 5.018739 2.372205 4.138974 2.420092 2.916994 14 C 3.916893 4.080607 6.379937 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023243 4.307640 16 C 5.231482 1.352149 3.591915 3.738331 3.481540 17 C 6.260151 3.616268 3.612973 2.746980 3.657879 18 C 2.537916 6.261435 9.979455 4.399057 5.662358 19 C 6.538937 2.333992 2.345268 4.868624 4.520570 20 C 7.406451 4.111189 2.355565 4.136316 4.658344 21 C 5.961494 3.835141 6.096331 4.202549 1.341979 22 C 1.712089 6.011041 10.155304 5.138956 5.874704 23 C 7.499627 3.590308 1.341039 4.994355 4.997635 24 C 3.978994 7.641535 11.139100 5.197341 6.619296 25 C 7.073806 5.392242 6.615649 4.016512 2.090194 26 C 4.702538 8.726201 12.441092 6.559890 7.734959 27 C 4.976474 8.076628 11.085724 4.927074 6.716252 28 C 6.077493 10.003438 13.546878 7.484964 8.757177 29 C 6.294000 9.440138 12.307841 6.097688 7.868157 30 C 6.766619 10.329667 13.491600 7.290772 8.821345 31 C 8.191202 11.720466 14.751665 8.516555 10.059401 32 H 2.768308 2.329924 6.077219 3.305788 4.106429 33 H 3.272548 3.896493 7.442483 2.595912 2.072904 34 H 3.416591 2.314489 6.347779 3.355845 2.059476 35 H 4.387108 4.941331 6.929478 2.535734 5.195847 36 H 4.784287 3.885970 5.443344 3.114815 5.176260 37 H 3.821659 4.587196 7.067396 3.851742 5.940212 38 H 5.206637 4.606649 6.390863 0.977350 2.436210 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940887 2.570400 2.609880 5.841365 5.225278 41 H 8.361931 5.195118 2.599135 4.755788 5.451323 42 H 5.869975 3.462481 6.119781 4.877830 2.131624 43 H 2.446470 6.821235 11.114604 6.183106 6.698331 44 H 8.006792 6.393874 7.112842 4.610724 3.131517 45 H 4.433280 8.694694 12.675485 7.051001 7.968176 46 H 4.908833 7.464023 10.167079 4.009260 6.076319 47 H 6.775794 10.857083 14.537806 8.520384 9.655049 48 H 7.117699 9.921656 12.430363 6.258135 8.184087 6 7 8 9 10 6 N 0.000000 7 N 5.090239 0.000000 8 N 6.964236 2.254400 0.000000 9 N 7.613546 10.703654 12.696967 0.000000 10 C 3.234837 2.975868 4.497714 10.392815 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588743 2.428883 3.608839 10.445511 1.547208 13 C 4.674941 3.425747 4.407558 11.835116 1.535057 14 C 3.025086 5.385343 7.024931 10.102399 2.553700 15 C 1.298968 4.888090 6.496036 8.873385 2.558503 16 C 5.524586 4.317589 4.691573 12.934760 2.577534 17 C 5.502849 3.704989 4.720979 12.228997 2.548756 18 C 1.377523 5.990200 7.759633 6.865595 4.443917 19 C 6.854946 5.239799 5.241079 14.231329 3.867771 20 C 6.838028 4.733840 5.264702 13.582222 3.844791 21 C 6.060436 2.199030 1.324460 12.290286 3.602470 22 C 2.315154 6.471043 7.945844 7.773983 4.816202 23 C 7.398528 5.388157 5.486577 14.502763 4.332895 24 C 2.454675 6.708627 8.609474 5.395591 5.555435 25 C 6.400051 1.323738 1.353564 11.740738 4.126171 26 C 3.744737 7.874813 9.663809 4.833288 6.839279 27 C 2.832083 6.534039 8.614550 4.833662 5.624631 28 C 4.879701 8.737865 10.593546 3.511325 7.940686 29 C 4.217398 7.546316 9.641904 3.511309 6.917358 30 C 5.073885 8.595387 10.588092 2.592014 7.979791 31 C 6.468531 9.728623 11.726599 1.163399 9.297901 32 H 3.329166 4.967444 6.097714 10.940797 2.143591 33 H 2.971098 2.732559 4.162029 9.472633 2.161034 34 H 4.073255 3.303456 3.919512 11.130272 2.194551 35 H 2.800209 5.292552 7.171692 9.324201 2.831204 36 H 4.064200 5.514763 6.981145 11.070518 2.769908 37 H 3.253508 6.388645 7.984478 10.137267 3.502509 38 H 3.791053 1.918968 4.050320 9.732397 1.934193 39 H 5.277274 3.548282 4.951699 11.529047 2.710643 40 H 7.586064 6.077382 5.799647 15.069930 4.730403 41 H 7.579707 5.307374 5.847979 13.991612 4.714263 42 H 6.414324 3.228223 2.153102 12.899550 4.011332 43 H 3.359212 7.329321 8.687051 7.745222 5.835012 44 H 7.101388 2.103291 2.150387 11.898656 4.960476 45 H 4.108448 8.273222 9.903754 5.634089 7.126627 46 H 2.452412 5.808185 7.969704 5.652281 4.850150 47 H 5.845862 9.678889 11.457187 3.494545 8.916805 48 H 4.846290 7.696603 9.852623 3.494774 7.247786 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069812 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814345 4.491182 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834034 5.829748 20 C 4.749061 4.804223 2.442711 4.686861 6.175455 21 C 4.906466 2.533748 3.624963 6.123704 5.439586 22 C 3.914446 4.586999 6.197628 4.757834 2.438891 23 C 5.074064 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582795 7.052457 5.333105 3.584987 25 C 5.643744 3.478774 4.235289 6.573620 6.148194 26 C 6.172394 6.711939 8.344799 6.612016 4.731268 27 C 5.224576 5.847245 7.072583 5.375651 4.124305 28 C 7.364727 7.843497 9.450378 7.687267 5.979220 29 C 6.587301 7.114796 8.343149 6.648644 5.509907 30 C 7.548364 8.024825 9.455171 7.708295 6.310055 31 C 8.922858 9.347720 10.754842 9.014315 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797432 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829551 4.236449 3.133504 35 H 2.167193 4.189389 3.538463 1.091014 2.749590 36 H 2.172195 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012734 1.093103 2.717557 38 H 3.223275 2.409256 2.733544 3.788217 3.750412 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607345 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931641 6.400642 5.626442 43 H 4.948403 5.464093 7.199066 5.798120 3.498729 44 H 6.490803 4.461887 5.034042 7.289016 6.983631 45 H 6.359036 6.879052 8.609546 6.922029 4.861910 46 H 4.573179 5.258339 6.231655 4.612112 3.718025 47 H 8.303659 8.740469 10.432155 8.663687 6.875381 48 H 7.050527 7.552824 8.594998 6.975265 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299016 6.832942 4.530033 4.985249 22 C 6.664057 7.300775 1.373746 8.017091 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806561 1.470228 9.274905 9.174916 25 C 4.906901 4.337292 7.253853 5.578279 5.069966 26 C 9.134336 9.162817 2.510949 10.499929 10.528426 27 C 8.129786 7.592938 2.482733 9.429863 8.963028 28 C 10.331746 10.158938 3.780363 11.689533 11.537148 29 C 9.451429 8.762194 3.762700 10.734373 10.121746 30 C 10.479808 9.985242 4.273612 11.801961 11.358469 31 C 11.825696 11.203403 5.702207 13.133294 12.566740 32 H 2.738179 3.859479 4.307831 3.970262 4.827056 33 H 4.139901 4.491908 3.634727 5.471532 5.748345 34 H 2.893780 4.122799 4.799490 4.169901 5.117263 35 H 4.547222 3.840708 4.099331 5.565016 4.988874 36 H 3.346745 3.011416 5.347139 4.128571 3.849932 37 H 4.530115 4.637500 4.293213 5.492592 5.581313 38 H 4.023044 2.901096 4.936320 5.077997 4.221679 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699280 4.790506 7.109224 4.386675 5.355552 43 H 7.582527 8.339967 2.220426 8.924871 9.593251 44 H 5.794313 4.888780 7.956051 6.362369 5.527991 45 H 9.254828 9.552125 2.745107 10.623689 10.892627 46 H 7.371383 6.637307 2.671093 8.625690 7.994837 47 H 11.260842 11.187176 4.655543 12.627790 12.564468 48 H 9.793136 8.846779 4.630079 11.020855 10.172433 21 22 23 24 25 21 C 0.000000 22 C 6.881898 0.000000 23 C 5.063881 8.855659 0.000000 24 C 7.827619 2.538461 9.809948 0.000000 25 C 2.090980 7.665360 5.625290 7.948200 0.000000 26 C 8.869125 3.026384 11.110372 1.403718 9.062867 27 C 7.996354 3.776909 9.773108 1.403218 7.763372 28 C 9.908405 4.409871 12.216130 2.425840 9.888826 29 C 9.132435 4.958868 11.008135 2.426748 8.707924 30 C 10.032671 5.218559 12.175434 2.803578 9.731586 31 C 11.259270 6.623474 13.446254 4.232192 10.808423 32 H 4.945082 4.212170 4.845078 5.688501 6.036409 33 H 3.200937 3.826933 6.131359 4.664275 3.871316 34 H 2.646437 4.615829 5.108659 6.064873 4.137498 35 H 6.403972 4.873250 5.722727 4.902776 6.523931 36 H 6.147269 5.781242 4.315748 6.398495 6.582056 37 H 7.005554 4.632304 5.935099 5.352402 7.591964 38 H 3.674880 5.668579 5.125126 5.630432 3.138569 39 H 4.680243 7.284715 3.372950 7.430687 4.273566 40 H 5.044403 8.517358 2.162736 9.989482 6.329231 41 H 5.767359 9.439578 2.145524 9.847002 5.532913 42 H 1.081130 6.952292 5.157149 8.219127 3.150568 43 H 7.618040 1.080610 9.826925 2.948441 8.470731 44 H 3.136696 8.482500 6.216918 8.509221 1.081487 45 H 9.018241 2.729621 11.352679 2.165551 9.438704 46 H 7.395848 4.042902 8.870595 2.147512 7.057192 47 H 10.758815 5.069038 13.205101 3.408739 10.799456 48 H 9.461223 5.900690 11.162488 3.409931 8.811445 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737273 4.985718 6.842642 6.223827 7.057534 34 H 7.087432 6.531989 8.309348 7.839593 8.647167 35 H 6.243208 4.689252 7.183884 5.876895 7.031757 36 H 7.694174 6.366661 8.754327 7.608180 8.721872 37 H 6.515644 5.540851 7.612566 6.793019 7.738454 38 H 6.950308 5.295633 7.808289 6.372818 7.561284 39 H 8.816590 7.037920 9.704904 8.114789 9.397450 40 H 11.155674 10.252746 12.394143 11.584677 12.596350 41 H 11.226105 9.504232 12.161905 10.585118 11.875161 42 H 9.192548 8.547988 10.311987 9.739909 10.566386 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622549 8.174573 10.336517 8.997640 10.053751 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375637 3.252963 0.000000 34 H 10.008982 2.605515 1.778923 0.000000 35 H 8.273438 3.059628 4.266718 4.747886 0.000000 36 H 10.001515 2.495852 4.718874 4.526875 1.776025 37 H 9.047404 2.476030 4.855840 4.878030 1.774296 38 H 8.729648 4.034592 2.598105 3.460080 3.490688 39 H 10.546905 4.319927 4.529528 4.581904 3.540352 40 H 13.954417 4.494531 6.149403 4.651211 6.434443 41 H 13.020487 5.807069 6.601173 6.116759 5.550741 42 H 11.839102 4.907537 3.584443 2.546365 6.838154 43 H 6.633717 5.144526 4.666043 5.396506 5.930010 44 H 11.033624 6.968096 4.765888 5.189771 7.119255 45 H 4.581220 6.840290 5.920893 7.093356 6.713323 46 H 4.596591 5.578242 4.518503 6.038769 3.823292 47 H 2.676191 8.953783 7.720524 9.141060 8.206129 48 H 2.676153 8.052311 6.726672 8.371809 6.088268 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174314 4.711905 2.413976 0.000000 40 H 4.929042 6.135530 6.056552 4.951112 0.000000 41 H 4.523037 6.289802 4.769809 2.498563 4.300578 42 H 6.410181 7.181038 4.505613 5.348156 4.682232 43 H 6.816212 5.593059 6.662761 8.345199 9.357186 44 H 7.267646 8.338406 3.663385 4.659110 7.148404 45 H 8.007991 6.736594 7.464760 9.317930 11.190502 46 H 5.532238 4.920548 4.403398 6.025992 9.500978 47 H 9.741796 8.530488 8.831863 10.759919 13.294362 48 H 7.851312 7.199944 6.471366 8.093536 11.928981 41 42 43 44 45 41 H 0.000000 42 H 6.227511 0.000000 43 H 10.484700 7.616160 0.000000 44 H 5.801603 4.167719 9.289876 0.000000 45 H 11.662311 9.219351 2.255152 10.080890 0.000000 46 H 8.488833 8.010659 4.795830 7.443671 4.298394 47 H 13.211271 11.115107 4.702438 11.253944 2.452105 48 H 10.531217 10.157208 6.345180 8.983260 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743430 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710651424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000001 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1485 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1351. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3219 509. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001547 -0.000000986 2 9 -0.000000052 -0.000000406 -0.000000437 3 9 -0.000000395 0.000001967 -0.000000072 4 8 0.000000051 0.000000724 0.000000253 5 7 0.000000731 -0.000000334 0.000001427 6 7 -0.000000084 -0.000000359 -0.000000603 7 7 -0.000000025 0.000000329 0.000001940 8 7 0.000000559 0.000000208 0.000001979 9 7 0.000000154 -0.000000513 0.000000045 10 6 0.000000057 0.000000233 0.000000038 11 6 -0.000000243 -0.000000004 -0.000000804 12 6 0.000000180 -0.000000259 0.000000701 13 6 -0.000000163 0.000000694 0.000000013 14 6 -0.000000519 0.000000710 -0.000001315 15 6 -0.000000153 -0.000000538 -0.000000852 16 6 -0.000000130 0.000000373 -0.000000168 17 6 -0.000000269 0.000001541 0.000000140 18 6 0.000000054 -0.000001009 -0.000000646 19 6 -0.000000213 0.000000773 -0.000000229 20 6 -0.000000319 0.000001988 0.000000203 21 6 0.000000724 -0.000000406 0.000001667 22 6 0.000000090 -0.000001779 -0.000001053 23 6 -0.000000296 0.000001603 -0.000000059 24 6 -0.000000051 -0.000000986 -0.000000597 25 6 0.000000621 0.000000901 0.000002592 26 6 0.000000140 -0.000001582 -0.000000676 27 6 -0.000000021 -0.000000212 -0.000000261 28 6 0.000000173 -0.000001490 -0.000000550 29 6 -0.000000026 -0.000000088 -0.000000097 30 6 0.000000078 -0.000000736 -0.000000226 31 6 0.000000028 -0.000000677 -0.000000057 32 1 -0.000000248 -0.000000317 -0.000001031 33 1 0.000000293 -0.000000680 0.000000652 34 1 0.000000264 -0.000000826 0.000000361 35 1 -0.000000460 0.000001015 -0.000001139 36 1 -0.000000584 0.000001105 -0.000001323 37 1 -0.000000595 0.000000456 -0.000001897 38 1 0.000000057 0.000000885 0.000000837 39 1 -0.000000255 0.000001855 0.000000383 40 1 -0.000000209 0.000000465 -0.000000412 41 1 -0.000000403 0.000002611 0.000000338 42 1 0.000000530 -0.000000844 0.000001644 43 1 0.000000154 -0.000002343 -0.000001041 44 1 0.000000590 0.000000917 0.000002907 45 1 0.000000175 -0.000002194 -0.000000882 46 1 -0.000000098 0.000000287 -0.000000189 47 1 0.000000193 -0.000001988 -0.000000611 48 1 -0.000000065 0.000000479 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002907 RMS 0.000000900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000062 Search for a local minimum. Step number 141 out of a maximum of 288 All quantities 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= -1.73D-11 DEPred=-1.99D-11 R= 8.66D-01 Trust test= 8.66D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-5.45611520D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 -0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 -0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 -0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12069 -0.00000 0.00000 -0.00001 -0.00001 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00001 -0.00001 3.13416 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 -0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98616 -0.00000 0.00000 -0.00001 -0.00001 -0.98617 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-0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.334333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763584 -1.595309 2.560101 2 9 0 -3.572669 -1.272250 1.666720 3 9 0 -6.950208 -1.307326 -1.571065 4 8 0 -0.926173 0.488278 -1.189495 5 7 0 -2.337238 2.045236 0.855953 6 7 0 1.552295 -0.731093 0.280560 7 7 0 -2.056173 2.825216 -0.211361 8 7 0 -3.813777 3.660747 0.926633 9 7 0 8.536326 1.812232 -1.368953 10 6 0 -1.598768 -0.113593 -0.111401 11 6 0 -0.842051 -1.436834 0.230538 12 6 0 -1.565810 0.843146 1.104091 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675956 -2.318606 -1.010131 15 6 0 0.497080 -1.198522 0.876673 16 6 0 -3.964459 -0.998944 0.401765 17 6 0 -3.519976 -0.193059 -1.784362 18 6 0 2.634596 -0.650798 1.128937 19 6 0 -5.275869 -1.299029 0.071130 20 6 0 -4.827798 -0.477001 -2.166569 21 6 0 -3.386770 2.555521 1.518524 22 6 0 2.388951 -1.078357 2.411135 23 6 0 -5.685241 -1.026165 -1.225820 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971886 3.777374 -0.126816 26 6 0 5.071617 -0.109723 1.399178 27 6 0 3.974858 0.359468 -0.700550 28 6 0 6.261756 0.388678 0.895826 29 6 0 5.160093 0.859938 -1.215727 30 6 0 6.313193 0.878186 -0.418284 31 6 0 7.538586 1.392832 -0.942203 32 1 0 -1.464043 -1.965961 0.958908 33 1 0 -0.528801 1.131600 1.293852 34 1 0 -1.974405 0.369045 1.996207 35 1 0 -0.042109 -1.822178 -1.746412 36 1 0 -1.646871 -2.529403 -1.465630 37 1 0 -0.212392 -3.269227 -0.733899 38 1 0 -1.187102 1.430075 -1.201688 39 1 0 -2.826933 0.228595 -2.503492 40 1 0 -5.949626 -1.729861 0.802071 41 1 0 -5.179905 -0.279712 -3.172796 42 1 0 -3.793320 2.101926 2.411727 43 1 0 3.058314 -1.114291 3.258708 44 1 0 -3.024251 4.579916 -0.849864 45 1 0 5.054354 -0.489747 2.415188 46 1 0 3.078587 0.343253 -1.310218 47 1 0 7.153850 0.399461 1.512831 48 1 0 5.198780 1.238064 -2.231835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439097 0.000000 3 F 8.755116 4.678916 0.000000 4 O 4.610432 4.273331 6.297522 0.000000 5 N 5.076690 3.631713 6.197546 2.932419 0.000000 6 N 2.562273 5.336622 8.720843 3.129014 4.813267 7 N 5.930689 4.755646 6.548151 2.773973 1.351490 8 N 7.158671 4.994028 6.384156 4.783389 2.189758 9 N 9.352237 12.859125 15.798900 9.556356 11.101302 10 C 3.861749 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089656 6.369625 2.393664 3.840773 12 C 3.673160 2.969668 6.385353 2.407406 1.449722 13 C 5.018745 2.372205 4.138974 2.420093 2.916998 14 C 3.916885 4.080605 6.379935 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307639 16 C 5.231487 1.352148 3.591915 3.738332 3.481547 17 C 6.260156 3.616268 3.612973 2.746981 3.657882 18 C 2.537916 6.261433 9.979454 4.399056 5.662354 19 C 6.538941 2.333991 2.345268 4.868624 4.520577 20 C 7.406455 4.111189 2.355565 4.136317 4.658348 21 C 5.961519 3.835146 6.096330 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138962 5.874716 23 C 7.499631 3.590307 1.341039 4.994356 4.997641 24 C 3.978994 7.641531 11.139098 5.197336 6.619283 25 C 7.073824 5.392254 6.615668 4.016513 2.090195 26 C 4.702538 8.726209 12.441096 6.559902 7.734991 27 C 4.976473 8.076609 11.085714 4.927043 6.716179 28 C 6.077493 10.003443 13.546881 7.484972 8.757195 29 C 6.293999 9.440119 12.307831 6.097660 7.868085 30 C 6.766618 10.329659 13.491596 7.290762 8.821317 31 C 8.191201 11.720457 14.751660 8.516543 10.059369 32 H 2.768307 2.329921 6.077217 3.305787 4.106431 33 H 3.272564 3.896492 7.442485 2.595916 2.072904 34 H 3.416613 2.314488 6.347776 3.355847 2.059477 35 H 4.387102 4.941329 6.929477 2.535731 5.195845 36 H 4.784280 3.885967 5.443342 3.114812 5.176261 37 H 3.821644 4.587194 7.067394 3.851739 5.940212 38 H 5.206648 4.606652 6.390868 0.977350 2.436211 39 H 6.469808 4.494366 4.497763 2.325277 3.850436 40 H 6.940890 2.570399 2.609880 5.841366 5.225285 41 H 8.361935 5.195118 2.599135 4.755789 5.451326 42 H 5.870003 3.462482 6.119769 4.877826 2.131624 43 H 2.446471 6.821240 11.114607 6.183112 6.698345 44 H 8.006807 6.393888 7.112867 4.610725 3.131518 45 H 4.433281 8.694713 12.675494 7.051026 7.968249 46 H 4.908832 7.463993 10.167063 4.009202 6.076199 47 H 6.775795 10.857095 14.537813 8.520401 9.655093 48 H 7.117698 9.921629 12.430348 6.258091 8.183980 6 7 8 9 10 6 N 0.000000 7 N 5.090222 0.000000 8 N 6.964222 2.254399 0.000000 9 N 7.613547 10.703606 12.696920 0.000000 10 C 3.234831 2.975871 4.497713 10.392804 0.000000 11 C 2.496691 4.453587 5.941467 10.053296 1.562212 12 C 3.588733 2.428883 3.608840 10.445488 1.547209 13 C 4.674937 3.425758 4.407560 11.835107 1.535057 14 C 3.025091 5.385344 7.024930 10.102411 2.553699 15 C 1.298968 4.888086 6.496036 8.873385 2.558503 16 C 5.524582 4.317601 4.691579 12.934752 2.577534 17 C 5.502846 3.705002 4.720978 12.228990 2.548756 18 C 1.377523 5.990191 7.759630 6.865595 4.443917 19 C 6.854942 5.239814 5.241086 14.231322 3.867771 20 C 6.838025 4.733855 5.264703 13.582216 3.844791 21 C 6.060424 2.199029 1.324461 12.290249 3.602468 22 C 2.315154 6.471050 7.945860 7.773982 4.816208 23 C 7.398525 5.388172 5.486582 14.502757 4.332896 24 C 2.454675 6.708607 8.609460 5.395591 5.555430 25 C 6.400034 1.323738 1.353564 11.740683 4.126174 26 C 3.744735 7.874840 9.663849 4.833288 6.839291 27 C 2.832086 6.533953 8.614464 4.833661 5.624605 28 C 4.879699 8.737879 10.593571 3.511325 7.940693 29 C 4.217400 7.546228 9.641814 3.511309 6.917333 30 C 5.073885 8.595349 10.588057 2.592014 7.979782 31 C 6.468531 9.728579 11.726557 1.163399 9.297891 32 H 3.329167 4.967447 6.097716 10.940799 2.143590 33 H 2.971084 2.732557 4.162031 9.472609 2.161034 34 H 4.073249 3.303456 3.919513 11.130255 2.194551 35 H 2.800215 5.292552 7.171688 9.324214 2.831203 36 H 4.064205 5.514768 6.981143 11.070531 2.769907 37 H 3.253517 6.388647 7.984477 10.137287 3.502508 38 H 3.791042 1.918971 4.050317 9.732373 1.934194 39 H 5.277270 3.548292 4.951695 11.529039 2.710643 40 H 7.586061 6.077397 5.799657 15.069923 4.730404 41 H 7.579704 5.307389 5.847978 13.991607 4.714264 42 H 6.414317 3.228223 2.153102 12.899521 4.011329 43 H 3.359212 7.329330 8.687071 7.745218 5.835018 44 H 7.101369 2.103291 2.150387 11.898591 4.960480 45 H 4.108443 8.273290 9.903845 5.634089 7.126652 46 H 2.452419 5.808045 7.969563 5.652280 4.850104 47 H 5.845859 9.678928 11.457245 3.494545 8.916820 48 H 4.846294 7.696474 9.852487 3.494774 7.247750 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814343 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438822 4.406865 2.451882 4.834032 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439586 22 C 3.914446 4.587011 6.197633 4.757828 2.438891 23 C 5.074063 5.088470 2.797945 5.177824 6.532326 24 C 4.942240 5.582788 7.052454 5.333108 3.584987 25 C 5.643745 3.478775 4.235299 6.573622 6.148191 26 C 6.172391 6.711965 8.344808 6.611998 4.731267 27 C 5.224580 5.847193 7.072564 5.375684 4.124306 28 C 7.364725 7.843513 9.450384 7.687256 5.979219 29 C 6.587305 7.114746 8.343130 6.648675 5.509908 30 C 7.548364 8.024807 9.455164 7.708304 6.310055 31 C 8.922859 9.347700 10.754834 9.014326 7.720507 32 H 1.094245 2.814696 2.635134 2.150012 2.107542 33 H 2.797429 1.092979 3.466707 4.151374 2.579910 34 H 2.767853 1.089768 2.829549 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703355 4.012732 1.093103 2.717556 38 H 3.223274 2.409257 2.733547 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147799 5.092094 3.427727 5.607343 6.468996 41 H 5.633701 5.710889 3.427738 5.396273 7.033532 42 H 5.098077 2.873368 3.931633 6.400638 5.626444 43 H 4.948404 5.464106 7.199072 5.798114 3.498729 44 H 6.490805 4.461888 5.034054 7.289018 6.983627 45 H 6.359030 6.879110 8.609565 6.921992 4.861906 46 H 4.573187 5.258250 6.231622 4.612172 3.718028 47 H 8.303656 8.740503 10.432167 8.663665 6.875379 48 H 7.050532 7.552750 8.594969 6.975312 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299011 6.832943 4.530034 4.985245 22 C 6.664060 7.300779 1.373746 8.017094 8.567291 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274902 9.174914 25 C 4.906914 4.337303 7.253845 5.578296 5.069981 26 C 9.134343 9.162824 2.510949 10.499935 10.528431 27 C 8.129768 7.592922 2.482733 9.429849 8.963015 28 C 10.331751 10.158943 3.780362 11.689537 11.537152 29 C 9.451412 8.762178 3.762700 10.734359 10.121733 30 C 10.479801 9.985236 4.273612 11.801955 11.358464 31 C 11.825688 11.203396 5.702207 13.133287 12.566734 32 H 2.738176 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491910 3.634724 5.471532 5.748347 34 H 2.893778 4.122797 4.799493 4.169899 5.117260 35 H 4.547220 3.840707 4.099331 5.565015 4.988873 36 H 3.346742 3.011414 5.347139 4.128568 3.849930 37 H 4.530113 4.637498 4.293213 5.492590 5.581311 38 H 4.023047 2.901099 4.936316 5.078001 4.221682 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699274 4.790494 7.109229 4.386666 5.355539 43 H 7.582531 8.339972 2.220425 8.924875 9.593255 44 H 5.794329 4.888796 7.956040 6.362391 5.528011 45 H 9.254845 9.552140 2.745106 10.623703 10.892639 46 H 7.371355 6.637279 2.671094 8.625668 7.994815 47 H 11.260853 11.187186 4.655543 12.627799 12.564477 48 H 9.793111 8.846754 4.630079 11.020834 10.172413 21 22 23 24 25 21 C 0.000000 22 C 6.881916 0.000000 23 C 5.063880 8.855662 0.000000 24 C 7.827610 2.538461 9.809946 0.000000 25 C 2.090980 7.665370 5.625308 7.948179 0.000000 26 C 8.869165 3.026385 11.110377 1.403718 9.062899 27 C 7.996280 3.776907 9.773095 1.403218 7.763279 28 C 9.908431 4.409872 12.216133 2.425840 9.888843 29 C 9.132360 4.958865 11.008123 2.426748 8.707827 30 C 10.032644 5.218557 12.175429 2.803577 9.731543 31 C 11.259237 6.623472 13.446248 4.232192 10.808373 32 H 4.945083 4.212170 4.845076 5.688502 6.036413 33 H 3.200940 3.826944 6.131360 4.664265 3.871316 34 H 2.646438 4.615844 5.108657 6.064869 4.137500 35 H 6.403968 4.873245 5.722726 4.902779 6.523930 36 H 6.147266 5.781237 4.315746 6.398498 6.582060 37 H 7.005553 4.632293 5.935098 5.352408 7.591965 38 H 3.674877 5.668586 5.125130 5.630422 3.138569 39 H 4.680237 7.284719 3.372950 7.430685 4.273573 40 H 5.044406 8.517360 2.162736 9.989479 6.329249 41 H 5.767354 9.439581 2.145524 9.847000 5.532927 42 H 1.081130 6.952314 5.157138 8.219124 3.150568 43 H 7.618062 1.080610 9.826928 2.948439 8.470742 44 H 3.136696 8.482507 6.216941 8.509197 1.081487 45 H 9.018328 2.729625 11.352691 2.165551 9.438784 46 H 7.395725 4.042899 8.870575 2.147512 7.057042 47 H 10.758871 5.069039 13.205109 3.408739 10.799504 48 H 9.461108 5.900687 11.162469 3.409931 8.811299 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522894 8.394714 33 H 5.737304 4.985656 6.842662 6.223769 7.057514 34 H 7.087461 6.531946 8.309367 7.839552 8.647154 35 H 6.243191 4.689288 7.183872 5.876928 7.031767 36 H 7.694157 6.366691 8.754316 7.608209 8.721881 37 H 6.515615 5.540902 7.612547 6.793067 7.738469 38 H 6.950327 5.295580 7.808301 6.372765 7.561265 39 H 8.816598 7.037903 9.704909 8.114772 9.397444 40 H 11.155680 10.252733 12.394146 11.584664 12.596345 41 H 11.226110 9.504221 12.161909 10.585107 11.875157 42 H 9.192593 8.547924 10.312019 9.739844 10.566366 43 H 2.918972 4.322932 4.254899 5.323122 5.299478 44 H 9.622577 8.174473 10.336530 8.997532 10.053702 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375614 3.252960 0.000000 34 H 10.008966 2.605516 1.778922 0.000000 35 H 8.273450 3.059628 4.266717 4.747886 0.000000 36 H 10.001526 2.495851 4.718873 4.526875 1.776026 37 H 9.047422 2.476030 4.855838 4.878031 1.774296 38 H 8.729625 4.034592 2.598108 3.460082 3.490685 39 H 10.546898 4.319926 4.529531 4.581902 3.540351 40 H 13.954410 4.494529 6.149403 4.651209 6.434442 41 H 13.020482 5.807068 6.601175 6.116756 5.550740 42 H 11.839077 4.907537 3.584447 2.546367 6.838150 43 H 6.633714 5.144525 4.666056 5.396523 5.930004 44 H 11.033565 6.968100 4.765887 5.189772 7.119254 45 H 4.581221 6.840282 5.920961 7.093414 6.713287 46 H 4.596591 5.578251 4.518397 6.038695 3.823362 47 H 2.676191 8.953778 7.720564 9.141096 8.206106 48 H 2.676153 8.052319 6.726588 8.371746 6.088320 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174312 4.711904 2.413979 0.000000 40 H 4.929040 6.135528 6.056557 4.951112 0.000000 41 H 4.523036 6.289801 4.769813 2.498564 4.300578 42 H 6.410175 7.181036 4.505610 5.348145 4.682226 43 H 6.816207 5.593048 6.662769 8.345204 9.357189 44 H 7.267651 8.338408 3.663386 4.659121 7.148426 45 H 8.007956 6.736533 7.464803 9.317946 11.190514 46 H 5.532292 4.920639 4.403301 6.025962 9.500957 47 H 9.741775 8.530451 8.831889 10.759930 13.294371 48 H 7.851358 7.200019 6.471288 8.093510 11.928962 41 42 43 44 45 41 H 0.000000 42 H 6.227497 0.000000 43 H 10.484704 7.616188 0.000000 44 H 5.801624 4.167719 9.289885 0.000000 45 H 11.662321 9.219442 2.255162 10.080968 0.000000 46 H 8.488814 8.010549 4.795824 7.443512 4.298394 47 H 13.211279 11.115167 4.702441 11.253990 2.452106 48 H 10.531199 10.157105 6.345174 8.983099 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743424 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711231962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000001 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2612 2126. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000044 -0.000001611 -0.000001133 2 9 -0.000000026 -0.000000387 -0.000000367 3 9 -0.000000379 0.000001985 -0.000000059 4 8 -0.000000212 0.000000931 0.000000384 5 7 0.000000019 0.000000104 0.000001263 6 7 -0.000000121 -0.000000444 -0.000000694 7 7 0.000000865 0.000000557 0.000001571 8 7 0.000000738 -0.000000100 0.000002927 9 7 0.000000084 -0.000000575 0.000000067 10 6 -0.000000162 0.000000400 0.000000051 11 6 -0.000000181 -0.000000000 -0.000000784 12 6 0.000000291 -0.000000523 0.000000453 13 6 -0.000000105 0.000000827 0.000000001 14 6 -0.000000448 0.000000648 -0.000001313 15 6 -0.000000064 -0.000000625 -0.000000744 16 6 -0.000000135 0.000000401 -0.000000261 17 6 -0.000000205 0.000001592 0.000000272 18 6 -0.000000053 -0.000001102 -0.000000792 19 6 -0.000000211 0.000000785 -0.000000254 20 6 -0.000000329 0.000001982 0.000000157 21 6 0.000000345 -0.000000258 0.000001857 22 6 0.000000056 -0.000001713 -0.000000807 23 6 -0.000000320 0.000001558 -0.000000023 24 6 0.000000112 -0.000000924 -0.000000514 25 6 0.000000492 0.000000129 0.000002217 26 6 0.000000093 -0.000001588 -0.000000659 27 6 -0.000000051 -0.000000221 -0.000000314 28 6 0.000000102 -0.000001470 -0.000000483 29 6 0.000000011 -0.000000129 -0.000000149 30 6 0.000000081 -0.000000743 -0.000000258 31 6 0.000000146 -0.000000597 -0.000000084 32 1 -0.000000186 -0.000000322 -0.000001029 33 1 0.000000299 -0.000000627 0.000000623 34 1 0.000000243 -0.000000837 0.000000353 35 1 -0.000000516 0.000000990 -0.000001055 36 1 -0.000000548 0.000001076 -0.000001339 37 1 -0.000000612 0.000000447 -0.000001916 38 1 0.000000097 0.000000850 0.000000928 39 1 -0.000000243 0.000001882 0.000000351 40 1 -0.000000191 0.000000468 -0.000000417 41 1 -0.000000396 0.000002617 0.000000323 42 1 0.000000606 -0.000000724 0.000001427 43 1 0.000000162 -0.000002322 -0.000001011 44 1 0.000000616 0.000000996 0.000002833 45 1 0.000000152 -0.000002128 -0.000000885 46 1 -0.000000112 0.000000250 -0.000000206 47 1 0.000000218 -0.000001958 -0.000000590 48 1 -0.000000065 0.000000450 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002927 RMS 0.000000899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000069 Search for a local minimum. Step number 142 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 4.00D-11 DEPred=-2.33D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-6.71911667D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47458 0.52542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 -0.00000 0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 -0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 -0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 -0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04304 -0.00000 -0.00000 0.00000 -0.00000 2.04304 R39 2.04206 0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 -0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 0.00000 2.61893 R46 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 -0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64959 0.00000 -0.00000 -0.00000 -0.00000 2.64959 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.074853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595304 2.560097 2 9 0 -3.572668 -1.272257 1.666714 3 9 0 -6.950207 -1.307320 -1.571072 4 8 0 -0.926174 0.488289 -1.189491 5 7 0 -2.337244 2.045232 0.855965 6 7 0 1.552297 -0.731094 0.280555 7 7 0 -2.056185 2.825216 -0.211348 8 7 0 -3.813786 3.660739 0.926657 9 7 0 8.536335 1.812211 -1.368959 10 6 0 -1.598768 -0.113590 -0.111400 11 6 0 -0.842050 -1.436831 0.230531 12 6 0 -1.565812 0.843142 1.104096 13 6 0 -3.049143 -0.441384 -0.492667 14 6 0 -0.675953 -2.318597 -1.010142 15 6 0 0.497081 -1.198521 0.876668 16 6 0 -3.964459 -0.998946 0.401761 17 6 0 -3.519976 -0.193049 -1.784363 18 6 0 2.634597 -0.650795 1.128935 19 6 0 -5.275868 -1.299031 0.071124 20 6 0 -4.827798 -0.476991 -2.166571 21 6 0 -3.386774 2.555512 1.518543 22 6 0 2.388949 -1.078350 2.411133 23 6 0 -5.685240 -1.026161 -1.225825 24 6 0 3.909276 -0.131163 0.612460 25 6 0 -2.971901 3.777370 -0.126796 26 6 0 5.071607 -0.109681 1.399192 27 6 0 3.974873 0.359421 -0.700569 28 6 0 6.261748 0.388715 0.895840 29 6 0 5.160111 0.859887 -1.215747 30 6 0 6.313198 0.878175 -0.418288 31 6 0 7.538594 1.392816 -0.942207 32 1 0 -1.464041 -1.965964 0.958898 33 1 0 -0.528803 1.131599 1.293857 34 1 0 -1.974405 0.369036 1.996211 35 1 0 -0.042107 -1.822165 -1.746420 36 1 0 -1.646868 -2.529393 -1.465642 37 1 0 -0.212388 -3.269219 -0.733915 38 1 0 -1.187106 1.430085 -1.201679 39 1 0 -2.826933 0.228610 -2.503490 40 1 0 -5.949625 -1.729866 0.802062 41 1 0 -5.179904 -0.279697 -3.172797 42 1 0 -3.793319 2.101912 2.411746 43 1 0 3.058311 -1.114285 3.258708 44 1 0 -3.024271 4.579915 -0.849841 45 1 0 5.054333 -0.489665 2.415217 46 1 0 3.078611 0.343174 -1.310248 47 1 0 7.153833 0.399531 1.512858 48 1 0 5.198808 1.237976 -2.231867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610428 4.273331 6.297522 0.000000 5 N 5.076680 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336625 8.720845 3.129018 4.813274 7 N 5.930681 4.755641 6.548142 2.773971 1.351490 8 N 7.158659 4.994024 6.384152 4.783390 2.189757 9 N 9.352237 12.859130 15.798902 9.556363 11.101320 10 C 3.861745 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673150 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916889 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231484 1.352149 3.591915 3.738331 3.481543 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261434 9.979455 4.399057 5.662356 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961506 3.835143 6.096331 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138959 5.874709 23 C 7.499629 3.590307 1.341039 4.994355 4.997637 24 C 3.978994 7.641534 11.139099 5.197338 6.619290 25 C 7.073814 5.392247 6.615658 4.016513 2.090195 26 C 4.702538 8.726205 12.441094 6.559896 7.734974 27 C 4.976473 8.076619 11.085719 4.927060 6.716217 28 C 6.077493 10.003440 13.546879 7.484968 8.757186 29 C 6.293999 9.440129 12.307836 6.097675 7.868123 30 C 6.766618 10.329663 13.491598 7.290767 8.821332 31 C 8.191202 11.720462 14.751662 8.516550 10.059386 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272556 3.896493 7.442484 2.595914 2.072904 34 H 3.416602 2.314489 6.347778 3.355846 2.059476 35 H 4.387105 4.941330 6.929478 2.535733 5.195846 36 H 4.784283 3.885969 5.443343 3.114813 5.176260 37 H 3.821652 4.587195 7.067395 3.851740 5.940212 38 H 5.206642 4.606651 6.390865 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869988 3.462482 6.119775 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183109 6.698337 44 H 8.006799 6.393880 7.112853 4.610724 3.131517 45 H 4.433281 8.694703 12.675490 7.051013 7.968211 46 H 4.908832 7.464009 10.167072 4.009232 6.076262 47 H 6.775795 10.857089 14.537809 8.520392 9.655070 48 H 7.117699 9.921643 12.430356 6.258114 8.184037 6 7 8 9 10 6 N 0.000000 7 N 5.090231 0.000000 8 N 6.964229 2.254399 0.000000 9 N 7.613546 10.703631 12.696944 0.000000 10 C 3.234834 2.975869 4.497714 10.392809 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588738 2.428883 3.608840 10.445500 1.547208 13 C 4.674939 3.425752 4.407559 11.835112 1.535057 14 C 3.025089 5.385343 7.024930 10.102405 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317595 4.691575 12.934756 2.577534 17 C 5.502848 3.704995 4.720979 12.228993 2.548756 18 C 1.377523 5.990195 7.759632 6.865595 4.443917 19 C 6.854944 5.239806 5.241082 14.231326 3.867771 20 C 6.838026 4.733847 5.264702 13.582219 3.844791 21 C 6.060430 2.199029 1.324460 12.290268 3.602469 22 C 2.315154 6.471047 7.945851 7.773982 4.816205 23 C 7.398526 5.388164 5.486579 14.502760 4.332895 24 C 2.454675 6.708618 8.609467 5.395591 5.555433 25 C 6.400043 1.323738 1.353564 11.740712 4.126173 26 C 3.744736 7.874826 9.663828 4.833288 6.839285 27 C 2.832084 6.533999 8.614509 4.833662 5.624619 28 C 4.879700 8.737872 10.593558 3.511325 7.940690 29 C 4.217399 7.546274 9.641861 3.511309 6.917346 30 C 5.073885 8.595369 10.588076 2.592014 7.979786 31 C 6.468531 9.728602 11.726579 1.163399 9.297897 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971091 2.732558 4.162030 9.472622 2.161034 34 H 4.073252 3.303456 3.919512 11.130264 2.194551 35 H 2.800212 5.292552 7.171690 9.324207 2.831203 36 H 4.064202 5.514765 6.981144 11.070524 2.769908 37 H 3.253512 6.388646 7.984478 10.137277 3.502509 38 H 3.791048 1.918970 4.050318 9.732385 1.934193 39 H 5.277272 3.548286 4.951697 11.529043 2.710643 40 H 7.586063 6.077389 5.799652 15.069927 4.730404 41 H 7.579706 5.307381 5.847978 13.991610 4.714263 42 H 6.414321 3.228223 2.153102 12.899536 4.011330 43 H 3.359212 7.329325 8.687060 7.745220 5.835015 44 H 7.101379 2.103291 2.150387 11.898625 4.960478 45 H 4.108445 8.273254 9.903797 5.634089 7.126639 46 H 2.452415 5.808118 7.969637 5.652280 4.850128 47 H 5.845861 9.678908 11.457215 3.494545 8.916812 48 H 4.846292 7.696542 9.852559 3.494774 7.247769 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587005 6.197630 4.757831 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582792 7.052456 5.333107 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711951 8.344803 6.612008 4.731268 27 C 5.224578 5.847220 7.072574 5.375667 4.124305 28 C 7.364726 7.843505 9.450381 7.687262 5.979220 29 C 6.587303 7.114772 8.343140 6.648659 5.509908 30 C 7.548364 8.024816 9.455168 7.708299 6.310055 31 C 8.922859 9.347711 10.754838 9.014321 7.720507 32 H 1.094245 2.814697 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766740 3.870757 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626443 43 H 4.948404 5.464099 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359033 6.879079 8.609555 6.922012 4.861909 46 H 4.573183 5.258297 6.231640 4.612140 3.718026 47 H 8.303657 8.740485 10.432161 8.663676 6.875380 48 H 7.050529 7.552789 8.594984 6.975287 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770291 4.299014 6.832942 4.530033 4.985247 22 C 6.664059 7.300777 1.373746 8.017092 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174915 25 C 4.906907 4.337297 7.253849 5.578287 5.069973 26 C 9.134340 9.162821 2.510949 10.499932 10.528428 27 C 8.129778 7.592931 2.482733 9.429856 8.963022 28 C 10.331748 10.158940 3.780363 11.689535 11.537150 29 C 9.451421 8.762186 3.762700 10.734366 10.121740 30 C 10.479805 9.985239 4.273612 11.801958 11.358466 31 C 11.825692 11.203400 5.702207 13.133290 12.566737 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748345 34 H 2.893780 4.122798 4.799491 4.169900 5.117262 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346744 3.011415 5.347139 4.128570 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790500 7.109227 4.386671 5.355546 43 H 7.582529 8.339969 2.220425 8.924873 9.593253 44 H 5.794320 4.888787 7.956046 6.362379 5.528000 45 H 9.254836 9.552132 2.745106 10.623696 10.892633 46 H 7.371370 6.637294 2.671093 8.625680 7.994827 47 H 11.260848 11.187181 4.655543 12.627794 12.564472 48 H 9.793124 8.846767 4.630079 11.020845 10.172423 21 22 23 24 25 21 C 0.000000 22 C 6.881907 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827615 2.538461 9.809947 0.000000 25 C 2.090980 7.665365 5.625299 7.948190 0.000000 26 C 8.869144 3.026384 11.110375 1.403718 9.062882 27 C 7.996319 3.776908 9.773102 1.403218 7.763328 28 C 9.908418 4.409872 12.216131 2.425840 9.888834 29 C 9.132399 4.958866 11.008129 2.426748 8.707878 30 C 10.032658 5.218558 12.175432 2.803577 9.731566 31 C 11.259254 6.623473 13.446251 4.232192 10.808399 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826939 6.131359 4.664270 3.871316 34 H 2.646437 4.615836 5.108658 6.064871 4.137499 35 H 6.403970 4.873248 5.722727 4.902777 6.523930 36 H 6.147267 5.781240 4.315747 6.398496 6.582058 37 H 7.005553 4.632299 5.935099 5.352405 7.591964 38 H 3.674878 5.668583 5.125127 5.630427 3.138569 39 H 4.680240 7.284717 3.372950 7.430686 4.273569 40 H 5.044405 8.517359 2.162736 9.989481 6.329239 41 H 5.767357 9.439580 2.145524 9.847001 5.532919 42 H 1.081130 6.952302 5.157144 8.219125 3.150568 43 H 7.618050 1.080610 9.826927 2.948440 8.470736 44 H 3.136696 8.482504 6.216929 8.509210 1.081487 45 H 9.018282 2.729623 11.352685 2.165551 9.438742 46 H 7.395789 4.042901 8.870586 2.147512 7.057121 47 H 10.758842 5.069039 13.205104 3.408739 10.799479 48 H 9.461168 5.900689 11.162479 3.409931 8.811376 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143536 8.076899 7.522891 8.394714 33 H 5.737288 4.985689 6.842651 6.223799 7.057524 34 H 7.087446 6.531969 8.309357 7.839573 8.647161 35 H 6.243200 4.689269 7.183878 5.876910 7.031762 36 H 7.694166 6.366675 8.754322 7.608194 8.721876 37 H 6.515630 5.540875 7.612557 6.793042 7.738461 38 H 6.950317 5.295608 7.808295 6.372793 7.561275 39 H 8.816593 7.037912 9.704906 8.114781 9.397447 40 H 11.155677 10.252740 12.394144 11.584671 12.596348 41 H 11.226107 9.504227 12.161907 10.585112 11.875159 42 H 9.192569 8.547958 10.312002 9.739878 10.566377 43 H 2.918971 4.322935 4.254899 5.323125 5.299480 44 H 9.622562 8.174525 10.336523 8.997589 10.053728 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375626 3.252962 0.000000 34 H 10.008974 2.605516 1.778923 0.000000 35 H 8.273444 3.059628 4.266717 4.747886 0.000000 36 H 10.001521 2.495852 4.718873 4.526875 1.776025 37 H 9.047413 2.476030 4.855839 4.878031 1.774296 38 H 8.729637 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319926 4.529530 4.581903 3.540352 40 H 13.954414 4.494531 6.149403 4.651211 6.434443 41 H 13.020485 5.807069 6.601174 6.116758 5.550741 42 H 11.839091 4.907537 3.584445 2.546366 6.838152 43 H 6.633715 5.144526 4.666049 5.396514 5.930007 44 H 11.033596 6.968098 4.765888 5.189772 7.119254 45 H 4.581220 6.840287 5.920925 7.093383 6.713306 46 H 4.596591 5.578246 4.518453 6.038734 3.823325 47 H 2.676191 8.953781 7.720543 9.141077 8.206118 48 H 2.676153 8.052315 6.726632 8.371779 6.088292 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929041 6.135529 6.056554 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410178 7.181037 4.505612 5.348150 4.682229 43 H 6.816210 5.593054 6.662764 8.345202 9.357187 44 H 7.267648 8.338407 3.663386 4.659115 7.148414 45 H 8.007974 6.736565 7.464780 9.317938 11.190508 46 H 5.532263 4.920591 4.403352 6.025978 9.500968 47 H 9.741786 8.530471 8.831875 10.759924 13.294366 48 H 7.851334 7.199980 6.471329 8.093524 11.928972 41 42 43 44 45 41 H 0.000000 42 H 6.227504 0.000000 43 H 10.484702 7.616173 0.000000 44 H 5.801613 4.167719 9.289881 0.000000 45 H 11.662315 9.219395 2.255157 10.080927 0.000000 46 H 8.488824 8.010607 4.795827 7.443596 4.298394 47 H 13.211275 11.115136 4.702439 11.253966 2.452105 48 H 10.531208 10.157159 6.345177 8.983184 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710949091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3400 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2531 2037. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000009 -0.000001581 -0.000001053 2 9 -0.000000039 -0.000000391 -0.000000427 3 9 -0.000000391 0.000001974 -0.000000067 4 8 -0.000000063 0.000000828 0.000000304 5 7 0.000000481 -0.000000167 0.000001297 6 7 -0.000000063 -0.000000389 -0.000000642 7 7 0.000000343 0.000000421 0.000001849 8 7 0.000000669 0.000000168 0.000002313 9 7 0.000000120 -0.000000540 0.000000056 10 6 -0.000000035 0.000000315 0.000000043 11 6 -0.000000214 -0.000000001 -0.000000787 12 6 0.000000198 -0.000000334 0.000000592 13 6 -0.000000147 0.000000748 0.000000010 14 6 -0.000000488 0.000000681 -0.000001309 15 6 -0.000000143 -0.000000588 -0.000000796 16 6 -0.000000122 0.000000378 -0.000000175 17 6 -0.000000249 0.000001564 0.000000187 18 6 0.000000018 -0.000001056 -0.000000693 19 6 -0.000000210 0.000000780 -0.000000240 20 6 -0.000000320 0.000001985 0.000000183 21 6 0.000000582 -0.000000390 0.000001750 22 6 0.000000083 -0.000001733 -0.000000972 23 6 -0.000000304 0.000001588 -0.000000052 24 6 -0.000000007 -0.000000962 -0.000000572 25 6 0.000000508 0.000000546 0.000002449 26 6 0.000000109 -0.000001591 -0.000000676 27 6 -0.000000036 -0.000000218 -0.000000265 28 6 0.000000151 -0.000001494 -0.000000495 29 6 -0.000000053 -0.000000105 -0.000000133 30 6 0.000000060 -0.000000750 -0.000000222 31 6 0.000000134 -0.000000619 -0.000000092 32 1 -0.000000223 -0.000000319 -0.000001029 33 1 0.000000297 -0.000000663 0.000000638 34 1 0.000000253 -0.000000838 0.000000360 35 1 -0.000000483 0.000001007 -0.000001104 36 1 -0.000000572 0.000001091 -0.000001333 37 1 -0.000000602 0.000000449 -0.000001905 38 1 0.000000077 0.000000865 0.000000876 39 1 -0.000000249 0.000001866 0.000000371 40 1 -0.000000202 0.000000466 -0.000000412 41 1 -0.000000399 0.000002613 0.000000333 42 1 0.000000544 -0.000000806 0.000001583 43 1 0.000000152 -0.000002334 -0.000001031 44 1 0.000000605 0.000000936 0.000002888 45 1 0.000000169 -0.000002172 -0.000000882 46 1 -0.000000098 0.000000279 -0.000000194 47 1 0.000000209 -0.000001980 -0.000000606 48 1 -0.000000061 0.000000477 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002888 RMS 0.000000896 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 0.000000018 Search for a local minimum. Step number 143 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -4.23D-11 DEPred=-2.07D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-5.09392525D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 -0.00000 0.00000 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2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 -0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 0.00000 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D84 -0.00792 -0.00000 0.00000 0.00000 0.00000 -0.00792 D85 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D86 -3.13714 0.00000 0.00000 0.00000 0.00000 -3.13713 D87 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D88 0.00102 0.00000 0.00000 0.00000 0.00000 0.00103 D89 -3.06417 0.00000 0.00000 0.00003 0.00003 -3.06414 D90 0.07828 0.00000 0.00000 0.00003 0.00003 0.07831 D91 0.08099 0.00000 0.00000 0.00003 0.00003 0.08102 D92 -3.05975 0.00000 0.00000 0.00003 0.00003 -3.05972 D93 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D95 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D96 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00235 -0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D101 -3.13727 -0.00000 0.00000 0.00000 0.00000 -3.13727 D102 0.00979 0.00000 0.00000 0.00000 0.00000 0.00980 D103 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00348 D104 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D105 3.13798 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D106 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D108 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13437 0.00000 0.00000 -0.00000 -0.00000 3.13437 D112 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.000020 0.000004 NO Predicted change in Energy=-3.598252D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595308 2.560100 2 9 0 -3.572669 -1.272250 1.666719 3 9 0 -6.950208 -1.307323 -1.571066 4 8 0 -0.926173 0.488280 -1.189495 5 7 0 -2.337239 2.045234 0.855955 6 7 0 1.552295 -0.731094 0.280558 7 7 0 -2.056177 2.825214 -0.211360 8 7 0 -3.813778 3.660745 0.926639 9 7 0 8.536328 1.812228 -1.368953 10 6 0 -1.598767 -0.113593 -0.111401 11 6 0 -0.842051 -1.436834 0.230536 12 6 0 -1.565809 0.843145 1.104091 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675955 -2.318604 -1.010134 15 6 0 0.497080 -1.198523 0.876671 16 6 0 -3.964459 -0.998943 0.401765 17 6 0 -3.519976 -0.193057 -1.784362 18 6 0 2.634596 -0.650798 1.128937 19 6 0 -5.275869 -1.299028 0.071129 20 6 0 -4.827798 -0.476998 -2.166569 21 6 0 -3.386769 2.555519 1.518530 22 6 0 2.388950 -1.078355 2.411135 23 6 0 -5.685241 -1.026163 -1.225821 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971891 3.777371 -0.126813 26 6 0 5.071615 -0.109714 1.399181 27 6 0 3.974861 0.359458 -0.700554 28 6 0 6.261754 0.388686 0.895830 29 6 0 5.160097 0.859928 -1.215731 30 6 0 6.313194 0.878184 -0.418284 31 6 0 7.538588 1.392829 -0.942203 32 1 0 -1.464043 -1.965962 0.958905 33 1 0 -0.528800 1.131600 1.293851 34 1 0 -1.974403 0.369043 1.996208 35 1 0 -0.042108 -1.822176 -1.746414 36 1 0 -1.646870 -2.529401 -1.465633 37 1 0 -0.212392 -3.269226 -0.733903 38 1 0 -1.187103 1.430076 -1.201686 39 1 0 -2.826933 0.228598 -2.503492 40 1 0 -5.949626 -1.729860 0.802069 41 1 0 -5.179905 -0.279708 -3.172796 42 1 0 -3.793316 2.101924 2.411734 43 1 0 3.058313 -1.114288 3.258708 44 1 0 -3.024259 4.579913 -0.849861 45 1 0 5.054349 -0.489730 2.415194 46 1 0 3.078592 0.343236 -1.310224 47 1 0 7.153846 0.399476 1.512838 48 1 0 5.198787 1.238045 -2.231841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610431 4.273331 6.297522 0.000000 5 N 5.076688 3.631711 6.197544 2.932418 0.000000 6 N 2.562273 5.336623 8.720844 3.129015 4.813269 7 N 5.930688 4.755643 6.548145 2.773971 1.351490 8 N 7.158668 4.994026 6.384154 4.783390 2.189758 9 N 9.352237 12.859126 15.798901 9.556358 11.101305 10 C 3.861748 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673157 2.969668 6.385352 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916886 4.080606 6.379937 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231486 1.352148 3.591915 3.738332 3.481545 17 C 6.260155 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261433 9.979455 4.399057 5.662354 19 C 6.538940 2.333992 2.345268 4.868624 4.520574 20 C 7.406454 4.111189 2.355565 4.136316 4.658347 21 C 5.961515 3.835145 6.096331 4.202547 1.341979 22 C 1.712090 6.011044 10.155305 5.138961 5.874713 23 C 7.499630 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641532 11.139098 5.197337 6.619284 25 C 7.073821 5.392250 6.615662 4.016513 2.090195 26 C 4.702538 8.726208 12.441096 6.559901 7.734986 27 C 4.976473 8.076612 11.085715 4.927047 6.716187 28 C 6.077493 10.003442 13.546880 7.484972 8.757193 29 C 6.293999 9.440122 12.307832 6.097663 7.868093 30 C 6.766618 10.329660 13.491597 7.290763 8.821320 31 C 8.191202 11.720458 14.751661 8.516546 10.059372 32 H 2.768307 2.329923 6.077217 3.305788 4.106430 33 H 3.272563 3.896493 7.442484 2.595915 2.072904 34 H 3.416609 2.314488 6.347777 3.355846 2.059477 35 H 4.387103 4.941331 6.929478 2.535732 5.195846 36 H 4.784281 3.885969 5.443343 3.114813 5.176261 37 H 3.821647 4.587195 7.067395 3.851740 5.940212 38 H 5.206646 4.606651 6.390866 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225283 41 H 8.361935 5.195118 2.599135 4.755788 5.451325 42 H 5.869997 3.462482 6.119773 4.877827 2.131624 43 H 2.446471 6.821238 11.114606 6.183111 6.698342 44 H 8.006806 6.393883 7.112859 4.610724 3.131517 45 H 4.433281 8.694710 12.675493 7.051024 7.968240 46 H 4.908832 7.463997 10.167065 4.009209 6.076213 47 H 6.775794 10.857093 14.537812 8.520399 9.655088 48 H 7.117698 9.921632 12.430350 6.258096 8.183992 6 7 8 9 10 6 N 0.000000 7 N 5.090225 0.000000 8 N 6.964224 2.254399 0.000000 9 N 7.613547 10.703613 12.696924 0.000000 10 C 3.234832 2.975870 4.497713 10.392805 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588734 2.428883 3.608840 10.445490 1.547209 13 C 4.674937 3.425755 4.407559 11.835109 1.535057 14 C 3.025091 5.385344 7.024930 10.102410 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524583 4.317598 4.691577 12.934753 2.577534 17 C 5.502847 3.704997 4.720978 12.228991 2.548756 18 C 1.377523 5.990192 7.759630 6.865595 4.443917 19 C 6.854943 5.239809 5.241084 14.231323 3.867771 20 C 6.838026 4.733850 5.264703 13.582217 3.844791 21 C 6.060425 2.199029 1.324461 12.290252 3.602469 22 C 2.315154 6.471050 7.945856 7.773982 4.816206 23 C 7.398526 5.388168 5.486581 14.502758 4.332896 24 C 2.454675 6.708611 8.609460 5.395591 5.555431 25 C 6.400037 1.323738 1.353564 11.740691 4.126173 26 C 3.744735 7.874837 9.663843 4.833288 6.839289 27 C 2.832086 6.533964 8.614474 4.833662 5.624608 28 C 4.879700 8.737878 10.593567 3.511325 7.940693 29 C 4.217400 7.546239 9.641824 3.511309 6.917336 30 C 5.073885 8.595354 10.588061 2.592014 7.979783 31 C 6.468531 9.728585 11.726561 1.163399 9.297892 32 H 3.329167 4.967446 6.097715 10.940798 2.143590 33 H 2.971086 2.732558 4.162031 9.472610 2.161034 34 H 4.073249 3.303456 3.919513 11.130255 2.194551 35 H 2.800214 5.292551 7.171689 9.324213 2.831203 36 H 4.064204 5.514766 6.981144 11.070530 2.769908 37 H 3.253516 6.388646 7.984477 10.137286 3.502509 38 H 3.791044 1.918970 4.050317 9.732376 1.934193 39 H 5.277271 3.548288 4.951696 11.529041 2.710643 40 H 7.586062 6.077392 5.799654 15.069924 4.730404 41 H 7.579705 5.307384 5.847978 13.991608 4.714263 42 H 6.414317 3.228223 2.153102 12.899522 4.011330 43 H 3.359212 7.329329 8.687066 7.745218 5.835017 44 H 7.101373 2.103291 2.150387 11.898601 4.960478 45 H 4.108443 8.273283 9.903833 5.634089 7.126649 46 H 2.452418 5.808061 7.969579 5.652280 4.850110 47 H 5.845860 9.678925 11.457237 3.494545 8.916818 48 H 4.846293 7.696489 9.852502 3.494774 7.247754 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458238 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587008 6.197632 4.757829 2.438891 23 C 5.074063 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582788 7.052454 5.333108 3.584987 25 C 5.643744 3.478775 4.235296 6.573621 6.148192 26 C 6.172392 6.711961 8.344807 6.612001 4.731267 27 C 5.224580 5.847198 7.072566 5.375681 4.124306 28 C 7.364726 7.843510 9.450383 7.687257 5.979219 29 C 6.587305 7.114751 8.343133 6.648672 5.509908 30 C 7.548364 8.024808 9.455165 7.708304 6.310055 31 C 8.922859 9.347701 10.754835 9.014326 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931635 6.400640 5.626444 43 H 4.948404 5.464103 7.199071 5.798116 3.498729 44 H 6.490804 4.461888 5.034050 7.289017 6.983628 45 H 6.359031 6.879102 8.609562 6.921997 4.861907 46 H 4.573186 5.258260 6.231626 4.612166 3.718028 47 H 8.303656 8.740498 10.432166 8.663668 6.875379 48 H 7.050532 7.552758 8.594973 6.975308 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299013 6.832941 4.530034 4.985246 22 C 6.664059 7.300778 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274902 9.174914 25 C 4.906910 4.337299 7.253846 5.578291 5.069976 26 C 9.134342 9.162824 2.510949 10.499934 10.528431 27 C 8.129771 7.592924 2.482733 9.429851 8.963017 28 C 10.331750 10.158942 3.780362 11.689537 11.537152 29 C 9.451414 8.762180 3.762700 10.734361 10.121735 30 C 10.479802 9.985237 4.273612 11.801956 11.358465 31 C 11.825689 11.203397 5.702207 13.133288 12.566735 32 H 2.738177 3.859478 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634723 5.471532 5.748346 34 H 2.893779 4.122798 4.799491 4.169900 5.117261 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347140 4.128570 3.849931 37 H 4.530114 4.637499 4.293213 5.492592 5.581312 38 H 4.023046 2.901098 4.936317 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699276 4.790498 7.109227 4.386669 5.355544 43 H 7.582530 8.339971 2.220425 8.924874 9.593254 44 H 5.794324 4.888790 7.956042 6.362384 5.528004 45 H 9.254842 9.552138 2.745106 10.623701 10.892638 46 H 7.371359 6.637283 2.671094 8.625671 7.994818 47 H 11.260852 11.187185 4.655543 12.627798 12.564476 48 H 9.793114 8.846758 4.630079 11.020836 10.172416 21 22 23 24 25 21 C 0.000000 22 C 6.881912 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827609 2.538461 9.809946 0.000000 25 C 2.090980 7.665368 5.625302 7.948182 0.000000 26 C 8.869158 3.026385 11.110377 1.403718 9.062896 27 C 7.996288 3.776907 9.773097 1.403218 7.763290 28 C 9.908427 4.409872 12.216133 2.425840 9.888842 29 C 9.132367 4.958865 11.008125 2.426748 8.707839 30 C 10.032646 5.218557 12.175430 2.803577 9.731549 31 C 11.259240 6.623473 13.446249 4.232192 10.808380 32 H 4.945083 4.212170 4.845077 5.688502 6.036412 33 H 3.200939 3.826942 6.131360 4.664265 3.871316 34 H 2.646437 4.615840 5.108658 6.064868 4.137499 35 H 6.403969 4.873246 5.722727 4.902779 6.523930 36 H 6.147267 5.781238 4.315747 6.398498 6.582059 37 H 7.005553 4.632295 5.935099 5.352408 7.591964 38 H 3.674878 5.668586 5.125128 5.630423 3.138568 39 H 4.680239 7.284718 3.372950 7.430686 4.273570 40 H 5.044406 8.517359 2.162736 9.989480 6.329244 41 H 5.767356 9.439581 2.145524 9.847001 5.532923 42 H 1.081130 6.952308 5.157141 8.219121 3.150568 43 H 7.618056 1.080610 9.826927 2.948439 8.470740 44 H 3.136696 8.482507 6.216934 8.509201 1.081487 45 H 9.018316 2.729624 11.352689 2.165551 9.438775 46 H 7.395738 4.042900 8.870578 2.147512 7.057060 47 H 10.758863 5.069039 13.205108 3.408739 10.799499 48 H 9.461120 5.900688 11.162472 3.409931 8.811316 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522893 8.394714 33 H 5.737300 4.985662 6.842658 6.223774 7.057515 34 H 7.087455 6.531949 8.309363 7.839555 8.647154 35 H 6.243193 4.689285 7.183874 5.876925 7.031767 36 H 7.694160 6.366688 8.754318 7.608207 8.721881 37 H 6.515619 5.540897 7.612550 6.793063 7.738468 38 H 6.950325 5.295586 7.808300 6.372772 7.561268 39 H 8.816597 7.037906 9.704909 8.114774 9.397445 40 H 11.155679 10.252735 12.394145 11.584666 12.596345 41 H 11.226110 9.504223 12.161909 10.585108 11.875158 42 H 9.192585 8.547930 10.312012 9.739849 10.566366 43 H 2.918972 4.322933 4.254899 5.323123 5.299478 44 H 9.622576 8.174485 10.336530 8.997546 10.053710 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375615 3.252961 0.000000 34 H 10.008966 2.605516 1.778923 0.000000 35 H 8.273450 3.059628 4.266717 4.747886 0.000000 36 H 10.001526 2.495852 4.718873 4.526875 1.776026 37 H 9.047421 2.476030 4.855838 4.878031 1.774296 38 H 8.729628 4.034592 2.598107 3.460081 3.490686 39 H 10.546900 4.319926 4.529530 4.581902 3.540352 40 H 13.954411 4.494530 6.149403 4.651210 6.434443 41 H 13.020484 5.807068 6.601174 6.116757 5.550741 42 H 11.839078 4.907537 3.584446 2.546366 6.838151 43 H 6.633714 5.144525 4.666053 5.396518 5.930006 44 H 11.033574 6.968098 4.765887 5.189772 7.119254 45 H 4.581221 6.840283 5.920952 7.093406 6.713291 46 H 4.596591 5.578250 4.518408 6.038702 3.823355 47 H 2.676191 8.953779 7.720558 9.141090 8.206109 48 H 2.676153 8.052318 6.726596 8.371751 6.088315 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289802 4.769812 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348148 4.682228 43 H 6.816208 5.593050 6.662768 8.345203 9.357188 44 H 7.267649 8.338407 3.663385 4.659117 7.148419 45 H 8.007960 6.736540 7.464798 9.317944 11.190512 46 H 5.532286 4.920630 4.403313 6.025965 9.500960 47 H 9.741778 8.530456 8.831887 10.759929 13.294370 48 H 7.851354 7.200011 6.471297 8.093513 11.928964 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484703 7.616180 0.000000 44 H 5.801617 4.167719 9.289884 0.000000 45 H 11.662320 9.219429 2.255161 10.080960 0.000000 46 H 8.488817 8.010560 4.795825 7.443531 4.298394 47 H 13.211278 11.115157 4.702440 11.253987 2.452106 48 H 10.531202 10.157115 6.345174 8.983119 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711903109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1662 857. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 350 253. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001600 -0.000001078 2 9 -0.000000019 -0.000000391 -0.000000404 3 9 -0.000000388 0.000001977 -0.000000066 4 8 -0.000000087 0.000000857 0.000000333 5 7 0.000000251 -0.000000066 0.000001361 6 7 -0.000000113 -0.000000434 -0.000000640 7 7 0.000000578 0.000000507 0.000001680 8 7 0.000000727 -0.000000008 0.000002611 9 7 0.000000048 -0.000000580 0.000000085 10 6 -0.000000087 0.000000330 0.000000028 11 6 -0.000000210 0.000000001 -0.000000770 12 6 0.000000268 -0.000000469 0.000000543 13 6 -0.000000137 0.000000770 0.000000029 14 6 -0.000000477 0.000000675 -0.000001307 15 6 -0.000000077 -0.000000568 -0.000000805 16 6 -0.000000132 0.000000394 -0.000000232 17 6 -0.000000225 0.000001572 0.000000224 18 6 -0.000000027 -0.000001056 -0.000000781 19 6 -0.000000205 0.000000782 -0.000000247 20 6 -0.000000332 0.000001984 0.000000170 21 6 0.000000435 -0.000000300 0.000001793 22 6 0.000000076 -0.000001725 -0.000000887 23 6 -0.000000311 0.000001573 -0.000000030 24 6 0.000000075 -0.000000945 -0.000000531 25 6 0.000000486 0.000000414 0.000002333 26 6 0.000000061 -0.000001590 -0.000000681 27 6 -0.000000064 -0.000000243 -0.000000255 28 6 0.000000102 -0.000001527 -0.000000367 29 6 -0.000000124 -0.000000129 -0.000000209 30 6 -0.000000020 -0.000000787 -0.000000200 31 6 0.000000386 -0.000000505 -0.000000195 32 1 -0.000000215 -0.000000320 -0.000001028 33 1 0.000000301 -0.000000645 0.000000634 34 1 0.000000245 -0.000000835 0.000000361 35 1 -0.000000495 0.000000999 -0.000001088 36 1 -0.000000560 0.000001087 -0.000001335 37 1 -0.000000609 0.000000454 -0.000001911 38 1 0.000000081 0.000000877 0.000000890 39 1 -0.000000251 0.000001872 0.000000366 40 1 -0.000000196 0.000000466 -0.000000417 41 1 -0.000000400 0.000002617 0.000000327 42 1 0.000000592 -0.000000761 0.000001485 43 1 0.000000163 -0.000002332 -0.000001015 44 1 0.000000611 0.000000968 0.000002858 45 1 0.000000163 -0.000002124 -0.000000887 46 1 -0.000000090 0.000000249 -0.000000207 47 1 0.000000235 -0.000001941 -0.000000594 48 1 -0.000000039 0.000000454 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002858 RMS 0.000000896 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 0.000000043 Search for a local minimum. Step number 144 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 2.27D-11 DEPred=-3.60D-12 R=-6.32D+00 Trust test=-6.32D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.78783103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00001 0.00001 3.12069 D3 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D4 3.13416 -0.00000 0.00000 0.00001 0.00001 3.13417 D5 -2.80321 0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 -0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 -0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 -0.00000 0.00000 -0.00000 -0.00000 3.11056 D9 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 -0.00000 0.00000 0.00000 0.00000 -0.98616 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0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.688505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763579 -1.595298 2.560093 2 9 0 -3.572667 -1.272269 1.666705 3 9 0 -6.950204 -1.307315 -1.571082 4 8 0 -0.926175 0.488303 -1.189484 5 7 0 -2.337252 2.045226 0.855982 6 7 0 1.552300 -0.731095 0.280549 7 7 0 -2.056196 2.825218 -0.211327 8 7 0 -3.813796 3.660730 0.926688 9 7 0 8.536346 1.812186 -1.368968 10 6 0 -1.598769 -0.113585 -0.111399 11 6 0 -0.842048 -1.436828 0.230524 12 6 0 -1.565815 0.843138 1.104104 13 6 0 -3.049142 -0.441379 -0.492669 14 6 0 -0.675949 -2.318585 -1.010156 15 6 0 0.497083 -1.198520 0.876661 16 6 0 -3.964458 -0.998949 0.401754 17 6 0 -3.519976 -0.193036 -1.784363 18 6 0 2.634597 -0.650792 1.128932 19 6 0 -5.275867 -1.299034 0.071114 20 6 0 -4.827797 -0.476977 -2.166574 21 6 0 -3.386781 2.555500 1.518566 22 6 0 2.388947 -1.078343 2.411131 23 6 0 -5.685239 -1.026156 -1.225833 24 6 0 3.909278 -0.131163 0.612457 25 6 0 -2.971915 3.777369 -0.126768 26 6 0 5.071594 -0.109623 1.399211 27 6 0 3.974893 0.359358 -0.700594 28 6 0 6.261736 0.388766 0.895857 29 6 0 5.160133 0.859816 -1.215774 30 6 0 6.313205 0.878162 -0.418294 31 6 0 7.538603 1.392796 -0.942215 32 1 0 -1.464038 -1.965966 0.958887 33 1 0 -0.528808 1.131596 1.293867 34 1 0 -1.974407 0.369024 1.996215 35 1 0 -0.042104 -1.822147 -1.746430 36 1 0 -1.646864 -2.529380 -1.465658 37 1 0 -0.212383 -3.269208 -0.733935 38 1 0 -1.187111 1.430098 -1.201666 39 1 0 -2.826934 0.228630 -2.503487 40 1 0 -5.949623 -1.729877 0.802049 41 1 0 -5.179903 -0.279677 -3.172799 42 1 0 -3.793323 2.101894 2.411767 43 1 0 3.058307 -1.114279 3.258706 44 1 0 -3.024289 4.579918 -0.849808 45 1 0 5.054305 -0.489553 2.415256 46 1 0 3.078643 0.343067 -1.310290 47 1 0 7.153809 0.399629 1.512892 48 1 0 5.198844 1.237856 -2.231913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439090 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610422 4.273330 6.297522 0.000000 5 N 5.076668 3.631707 6.197540 2.932418 0.000000 6 N 2.562273 5.336627 8.720846 3.129021 4.813283 7 N 5.930671 4.755638 6.548136 2.773970 1.351490 8 N 7.158646 4.994022 6.384151 4.783391 2.189757 9 N 9.352238 12.859136 15.798905 9.556369 11.101344 10 C 3.861739 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673139 2.969666 6.385351 2.407404 1.449722 13 C 5.018738 2.372205 4.138974 2.420093 2.916994 14 C 3.916894 4.080605 6.379936 2.823720 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307640 16 C 5.231481 1.352148 3.591915 3.738331 3.481541 17 C 6.260150 3.616268 3.612973 2.746981 3.657878 18 C 2.537916 6.261435 9.979455 4.399056 5.662358 19 C 6.538937 2.333992 2.345268 4.868624 4.520570 20 C 7.406450 4.111189 2.355565 4.136317 4.658344 21 C 5.961492 3.835142 6.096331 4.202549 1.341979 22 C 1.712089 6.011041 10.155304 5.138954 5.874702 23 C 7.499627 3.590308 1.341039 4.994356 4.997635 24 C 3.978994 7.641535 11.139100 5.197340 6.619298 25 C 7.073802 5.392244 6.615651 4.016512 2.090194 26 C 4.702538 8.726199 12.441091 6.559885 7.734951 27 C 4.976474 8.076631 11.085725 4.927079 6.716267 28 C 6.077493 10.003436 13.546876 7.484960 8.757171 29 C 6.294000 9.440141 12.307842 6.097693 7.868173 30 C 6.766619 10.329668 13.491600 7.290772 8.821350 31 C 8.191203 11.720467 14.751665 8.516556 10.059407 32 H 2.768309 2.329922 6.077219 3.305788 4.106429 33 H 3.272543 3.896492 7.442483 2.595912 2.072904 34 H 3.416590 2.314488 6.347777 3.355846 2.059476 35 H 4.387109 4.941329 6.929477 2.535735 5.195847 36 H 4.784288 3.885967 5.443342 3.114815 5.176260 37 H 3.821662 4.587194 7.067395 3.851742 5.940212 38 H 5.206634 4.606650 6.390864 0.977350 2.436210 39 H 6.469802 4.494366 4.497763 2.325278 3.850434 40 H 6.940887 2.570400 2.609880 5.841366 5.225279 41 H 8.361931 5.195118 2.599135 4.755789 5.451322 42 H 5.869973 3.462482 6.119779 4.877829 2.131624 43 H 2.446470 6.821235 11.114604 6.183104 6.698329 44 H 8.006788 6.393876 7.112845 4.610723 3.131517 45 H 4.433281 8.694689 12.675483 7.050993 7.968158 46 H 4.908833 7.464029 10.167082 4.009271 6.076347 47 H 6.775795 10.857080 14.537804 8.520379 9.655038 48 H 7.117699 9.921661 12.430365 6.258143 8.184111 6 7 8 9 10 6 N 0.000000 7 N 5.090240 0.000000 8 N 6.964238 2.254399 0.000000 9 N 7.613546 10.703659 12.696975 0.000000 10 C 3.234838 2.975868 4.497714 10.392816 0.000000 11 C 2.496691 4.453586 5.941468 10.053295 1.562213 12 C 3.588746 2.428883 3.608839 10.445516 1.547208 13 C 4.674941 3.425749 4.407559 11.835117 1.535057 14 C 3.025085 5.385343 7.024931 10.102396 2.553700 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524586 4.317591 4.691574 12.934761 2.577534 17 C 5.502850 3.704990 4.720979 12.228997 2.548756 18 C 1.377523 5.990199 7.759633 6.865596 4.443917 19 C 6.854946 5.239801 5.241080 14.231330 3.867771 20 C 6.838028 4.733842 5.264702 13.582222 3.844791 21 C 6.060438 2.199030 1.324460 12.290294 3.602470 22 C 2.315154 6.471040 7.945842 7.773984 4.816201 23 C 7.398528 5.388159 5.486578 14.502763 4.332895 24 C 2.454675 6.708628 8.609476 5.395592 5.555435 25 C 6.400053 1.323738 1.353564 11.740745 4.126172 26 C 3.744738 7.874802 9.663798 4.833288 6.839276 27 C 2.832082 6.534055 8.614568 4.833662 5.624636 28 C 4.879701 8.737857 10.593538 3.511325 7.940684 29 C 4.217397 7.546331 9.641922 3.511309 6.917363 30 C 5.073885 8.595390 10.588098 2.592015 7.979792 31 C 6.468531 9.728627 11.726606 1.163399 9.297903 32 H 3.329166 4.967444 6.097714 10.940797 2.143591 33 H 2.971101 2.732559 4.162029 9.472640 2.161034 34 H 4.073258 3.303456 3.919512 11.130279 2.194551 35 H 2.800208 5.292552 7.171692 9.324198 2.831204 36 H 4.064199 5.514763 6.981144 11.070515 2.769908 37 H 3.253507 6.388646 7.984478 10.137263 3.502509 38 H 3.791054 1.918969 4.050319 9.732399 1.934193 39 H 5.277274 3.548282 4.951698 11.529047 2.710643 40 H 7.586064 6.077384 5.799650 15.069931 4.730403 41 H 7.579707 5.307376 5.847978 13.991612 4.714263 42 H 6.414327 3.228223 2.153102 12.899559 4.011332 43 H 3.359212 7.329318 8.687049 7.745223 5.835011 44 H 7.101389 2.103291 2.150387 11.898661 4.960477 45 H 4.108449 8.273201 9.903732 5.634089 7.126621 46 H 2.452411 5.808215 7.969735 5.652281 4.850160 47 H 5.845862 9.678874 11.457172 3.494545 8.916800 48 H 4.846289 7.696629 9.852653 3.494775 7.247794 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834032 5.829747 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906466 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.586998 6.197628 4.757835 2.438891 23 C 5.074064 5.088468 2.797945 5.177825 6.532326 24 C 4.942240 5.582798 7.052457 5.333104 3.584987 25 C 5.643744 3.478775 4.235290 6.573621 6.148193 26 C 6.172395 6.711933 8.344797 6.612020 4.731269 27 C 5.224575 5.847258 7.072587 5.375643 4.124304 28 C 7.364728 7.843493 9.450376 7.687270 5.979220 29 C 6.587300 7.114808 8.343152 6.648636 5.509906 30 C 7.548363 8.024829 9.455172 7.708292 6.310055 31 C 8.922858 9.347726 10.754843 9.014313 7.720508 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829550 4.236449 3.133505 35 H 2.167193 4.189389 3.538462 1.091014 2.749589 36 H 2.172195 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788217 3.750411 39 H 3.766741 3.870756 2.131121 3.653092 4.950883 40 H 5.147800 5.092093 3.427726 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931640 6.400641 5.626443 43 H 4.948403 5.464092 7.199066 5.798121 3.498729 44 H 6.490803 4.461887 5.034043 7.289016 6.983630 45 H 6.359038 6.879039 8.609542 6.922038 4.861911 46 H 4.573177 5.258361 6.231662 4.612097 3.718024 47 H 8.303660 8.740461 10.432152 8.663693 6.875382 48 H 7.050525 7.552842 8.595003 6.975253 6.140498 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299015 6.832944 4.530033 4.985248 22 C 6.664057 7.300774 1.373746 8.017091 8.567287 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806561 1.470228 9.274905 9.174916 25 C 4.906902 4.337292 7.253852 5.578281 5.069967 26 C 9.134334 9.162815 2.510949 10.499928 10.528424 27 C 8.129789 7.592941 2.482733 9.429865 8.963029 28 C 10.331745 10.158935 3.780363 11.689532 11.537146 29 C 9.451432 8.762196 3.762700 10.734375 10.121747 30 C 10.479808 9.985242 4.273612 11.801961 11.358468 31 C 11.825697 11.203403 5.702208 13.133294 12.566740 32 H 2.738178 3.859480 4.307831 3.970261 4.827056 33 H 4.139901 4.491908 3.634728 5.471531 5.748345 34 H 2.893779 4.122798 4.799493 4.169900 5.117262 35 H 4.547220 3.840708 4.099330 5.565015 4.988873 36 H 3.346743 3.011416 5.347139 4.128569 3.849932 37 H 4.530114 4.637500 4.293213 5.492591 5.581312 38 H 4.023044 2.901096 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699279 4.790504 7.109227 4.386674 5.355550 43 H 7.582526 8.339967 2.220426 8.924871 9.593251 44 H 5.794315 4.888782 7.956050 6.362372 5.527993 45 H 9.254824 9.552121 2.745107 10.623686 10.892624 46 H 7.371389 6.637313 2.671093 8.625694 7.994841 47 H 11.260840 11.187172 4.655543 12.627787 12.564465 48 H 9.793141 8.846783 4.630079 11.020858 10.172435 21 22 23 24 25 21 C 0.000000 22 C 6.881898 0.000000 23 C 5.063881 8.855659 0.000000 24 C 7.827622 2.538461 9.809948 0.000000 25 C 2.090980 7.665357 5.625292 7.948201 0.000000 26 C 8.869117 3.026383 11.110370 1.403718 9.062856 27 C 7.996371 3.776909 9.773109 1.403218 7.763389 28 C 9.908400 4.409871 12.216128 2.425840 9.888817 29 C 9.132452 4.958868 11.008137 2.426748 8.707942 30 C 10.032677 5.218559 12.175434 2.803578 9.731590 31 C 11.259277 6.623475 13.446254 4.232193 10.808429 32 H 4.945082 4.212170 4.845078 5.688501 6.036409 33 H 3.200938 3.826931 6.131358 4.664278 3.871316 34 H 2.646437 4.615829 5.108658 6.064877 4.137498 35 H 6.403972 4.873250 5.722726 4.902774 6.523931 36 H 6.147268 5.781243 4.315747 6.398493 6.582056 37 H 7.005554 4.632305 5.935098 5.352401 7.591964 38 H 3.674879 5.668577 5.125126 5.630431 3.138569 39 H 4.680242 7.284714 3.372950 7.430687 4.273566 40 H 5.044404 8.517358 2.162736 9.989482 6.329234 41 H 5.767358 9.439578 2.145524 9.847002 5.532914 42 H 1.081130 6.952292 5.157148 8.219131 3.150568 43 H 7.618040 1.080610 9.826925 2.948441 8.470728 44 H 3.136696 8.482497 6.216921 8.509222 1.081487 45 H 9.018222 2.729620 11.352677 2.165551 9.438682 46 H 7.395876 4.042903 8.870599 2.147512 7.057224 47 H 10.758803 5.069038 13.205098 3.408739 10.799440 48 H 9.461249 5.900691 11.162491 3.409931 8.811474 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412601 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808405 6.143532 8.076901 7.522888 8.394713 33 H 5.737266 4.985735 6.842638 6.223842 7.057540 34 H 7.087429 6.532002 8.309346 7.839605 8.647172 35 H 6.243212 4.689243 7.183886 5.876886 7.031754 36 H 7.694178 6.366654 8.754330 7.608173 8.721870 37 H 6.515651 5.540838 7.612570 6.793007 7.738450 38 H 6.950301 5.295643 7.808284 6.372827 7.561286 39 H 8.816587 7.037923 9.704901 8.114791 9.397450 40 H 11.155673 10.252748 12.394141 11.584679 12.596351 41 H 11.226103 9.504233 12.161904 10.585119 11.875160 42 H 9.192542 8.548005 10.311983 9.739927 10.566393 43 H 2.918969 4.322939 4.254899 5.323129 5.299482 44 H 9.622536 8.174591 10.336506 8.997657 10.053755 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375644 3.252962 0.000000 34 H 10.008988 2.605514 1.778923 0.000000 35 H 8.273436 3.059628 4.266718 4.747886 0.000000 36 H 10.001513 2.495852 4.718874 4.526874 1.776025 37 H 9.047400 2.476030 4.855840 4.878030 1.774296 38 H 8.729650 4.034592 2.598105 3.460081 3.490688 39 H 10.546905 4.319928 4.529529 4.581903 3.540353 40 H 13.954418 4.494531 6.149402 4.651210 6.434442 41 H 13.020486 5.807070 6.601173 6.116758 5.550741 42 H 11.839111 4.907537 3.584443 2.546365 6.838153 43 H 6.633718 5.144526 4.666041 5.396507 5.930010 44 H 11.033628 6.968096 4.765888 5.189771 7.119255 45 H 4.581221 6.840293 5.920877 7.093345 6.713332 46 H 4.596592 5.578239 4.518530 6.038788 3.823275 47 H 2.676192 8.953784 7.720515 9.141054 8.206134 48 H 2.676154 8.052309 6.726694 8.371826 6.088255 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174314 4.711906 2.413977 0.000000 40 H 4.929040 6.135528 6.056553 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410180 7.181038 4.505613 5.348154 4.682231 43 H 6.816213 5.593060 6.662758 8.345199 9.357186 44 H 7.267646 8.338406 3.663385 4.659111 7.148407 45 H 8.007999 6.736609 7.464747 9.317926 11.190499 46 H 5.532224 4.920526 4.403418 6.025998 9.500982 47 H 9.741801 8.530497 8.831853 10.759915 13.294360 48 H 7.851301 7.199927 6.471382 8.093541 11.928985 41 42 43 44 45 41 H 0.000000 42 H 6.227508 0.000000 43 H 10.484700 7.616161 0.000000 44 H 5.801605 4.167719 9.289873 0.000000 45 H 11.662308 9.219334 2.255150 10.080865 0.000000 46 H 8.488836 8.010686 4.795832 7.443703 4.298394 47 H 13.211269 11.115097 4.702438 11.253925 2.452105 48 H 10.531219 10.157233 6.345182 8.983290 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743430 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709845292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 584. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2881 1265. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000009 -0.000001524 -0.000000973 2 9 -0.000000083 -0.000000419 -0.000000391 3 9 -0.000000383 0.000001971 -0.000000068 4 8 -0.000000027 0.000000698 0.000000282 5 7 0.000000601 -0.000000160 0.000001391 6 7 -0.000000082 -0.000000330 -0.000000638 7 7 0.000000051 0.000000264 0.000001839 8 7 0.000000437 0.000000065 0.000002124 9 7 0.000000158 -0.000000513 0.000000043 10 6 0.000000042 0.000000250 0.000000051 11 6 -0.000000240 -0.000000016 -0.000000856 12 6 0.000000192 -0.000000247 0.000000688 13 6 -0.000000124 0.000000728 -0.000000041 14 6 -0.000000512 0.000000692 -0.000001337 15 6 -0.000000135 -0.000000572 -0.000000819 16 6 -0.000000141 0.000000374 -0.000000198 17 6 -0.000000252 0.000001548 0.000000171 18 6 0.000000035 -0.000001026 -0.000000631 19 6 -0.000000228 0.000000771 -0.000000227 20 6 -0.000000315 0.000001985 0.000000208 21 6 0.000000733 -0.000000392 0.000001732 22 6 0.000000076 -0.000001803 -0.000001031 23 6 -0.000000301 0.000001599 -0.000000057 24 6 -0.000000016 -0.000000975 -0.000000583 25 6 0.000000783 0.000000846 0.000002594 26 6 0.000000135 -0.000001573 -0.000000676 27 6 -0.000000005 -0.000000211 -0.000000270 28 6 0.000000174 -0.000001470 -0.000000597 29 6 0.000000048 -0.000000074 -0.000000076 30 6 0.000000090 -0.000000720 -0.000000253 31 6 -0.000000066 -0.000000719 -0.000000016 32 1 -0.000000229 -0.000000317 -0.000001032 33 1 0.000000288 -0.000000669 0.000000653 34 1 0.000000276 -0.000000818 0.000000348 35 1 -0.000000465 0.000001012 -0.000001127 36 1 -0.000000576 0.000001107 -0.000001315 37 1 -0.000000593 0.000000456 -0.000001895 38 1 0.000000056 0.000000875 0.000000860 39 1 -0.000000248 0.000001858 0.000000377 40 1 -0.000000208 0.000000466 -0.000000413 41 1 -0.000000402 0.000002611 0.000000336 42 1 0.000000546 -0.000000811 0.000001599 43 1 0.000000143 -0.000002341 -0.000001050 44 1 0.000000582 0.000000953 0.000002871 45 1 0.000000180 -0.000002205 -0.000000892 46 1 -0.000000112 0.000000293 -0.000000194 47 1 0.000000193 -0.000001998 -0.000000614 48 1 -0.000000068 0.000000479 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002871 RMS 0.000000899 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 0.000000055 Search for a local minimum. Step number 145 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 2.46D-11 DEPred=-2.69D-11 R=-9.13D-01 Trust test=-9.13D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-6.07315248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47792 0.52208 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 -0.00000 0.00000 2.04304 R39 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 -0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 -0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 0.00000 2.05015 R45 2.61893 -0.00000 -0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R47 2.65178 -0.00000 -0.00000 0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 -0.00000 0.00000 -0.00000 2.64959 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.434534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595302 2.560097 2 9 0 -3.572668 -1.272260 1.666712 3 9 0 -6.950206 -1.307320 -1.571074 4 8 0 -0.926174 0.488291 -1.189489 5 7 0 -2.337246 2.045231 0.855968 6 7 0 1.552298 -0.731094 0.280554 7 7 0 -2.056186 2.825217 -0.211343 8 7 0 -3.813788 3.660738 0.926662 9 7 0 8.536337 1.812207 -1.368961 10 6 0 -1.598768 -0.113589 -0.111400 11 6 0 -0.842049 -1.436831 0.230531 12 6 0 -1.565813 0.843142 1.104098 13 6 0 -3.049143 -0.441383 -0.492668 14 6 0 -0.675952 -2.318595 -1.010144 15 6 0 0.497082 -1.198520 0.876667 16 6 0 -3.964459 -0.998947 0.401759 17 6 0 -3.519976 -0.193047 -1.784363 18 6 0 2.634597 -0.650795 1.128935 19 6 0 -5.275868 -1.299032 0.071122 20 6 0 -4.827797 -0.476988 -2.166572 21 6 0 -3.386776 2.555510 1.518546 22 6 0 2.388949 -1.078349 2.411133 23 6 0 -5.685240 -1.026160 -1.225827 24 6 0 3.909276 -0.131163 0.612459 25 6 0 -2.971903 3.777371 -0.126791 26 6 0 5.071605 -0.109671 1.399195 27 6 0 3.974876 0.359410 -0.700573 28 6 0 6.261746 0.388724 0.895842 29 6 0 5.160114 0.859874 -1.215752 30 6 0 6.313200 0.878173 -0.418289 31 6 0 7.538595 1.392813 -0.942209 32 1 0 -1.464040 -1.965964 0.958897 33 1 0 -0.528805 1.131598 1.293860 34 1 0 -1.974406 0.369034 1.996212 35 1 0 -0.042106 -1.822161 -1.746422 36 1 0 -1.646867 -2.529391 -1.465645 37 1 0 -0.212387 -3.269217 -0.733918 38 1 0 -1.187107 1.430087 -1.201676 39 1 0 -2.826933 0.228614 -2.503490 40 1 0 -5.949625 -1.729869 0.802059 41 1 0 -5.179904 -0.279693 -3.172798 42 1 0 -3.793322 2.101909 2.411748 43 1 0 3.058310 -1.114284 3.258707 44 1 0 -3.024272 4.579916 -0.849835 45 1 0 5.054329 -0.489645 2.415223 46 1 0 3.078616 0.343155 -1.310256 47 1 0 7.153829 0.399548 1.512863 48 1 0 5.198814 1.237954 -2.231876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610427 4.273331 6.297522 0.000000 5 N 5.076678 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336625 8.720845 3.129018 4.813276 7 N 5.930679 4.755641 6.548142 2.773971 1.351490 8 N 7.158657 4.994024 6.384152 4.783390 2.189757 9 N 9.352238 12.859131 15.798903 9.556364 11.101325 10 C 3.861744 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673149 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916996 14 C 3.916890 4.080605 6.379936 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231484 1.352148 3.591915 3.738332 3.481544 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261435 9.979455 4.399057 5.662357 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406452 4.111189 2.355565 4.136317 4.658346 21 C 5.961504 3.835144 6.096330 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138958 5.874709 23 C 7.499629 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641534 11.139099 5.197338 6.619292 25 C 7.073812 5.392248 6.615658 4.016513 2.090195 26 C 4.702538 8.726204 12.441094 6.559894 7.734970 27 C 4.976473 8.076622 11.085720 4.927063 6.716226 28 C 6.077493 10.003440 13.546879 7.484966 8.757183 29 C 6.293999 9.440131 12.307837 6.097678 7.868132 30 C 6.766618 10.329665 13.491598 7.290768 8.821335 31 C 8.191202 11.720463 14.751663 8.516551 10.059390 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272553 3.896493 7.442484 2.595914 2.072904 34 H 3.416600 2.314488 6.347777 3.355846 2.059476 35 H 4.387106 4.941330 6.929477 2.535733 5.195846 36 H 4.784284 3.885968 5.443343 3.114814 5.176260 37 H 3.821654 4.587194 7.067395 3.851740 5.940212 38 H 5.206640 4.606651 6.390866 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869987 3.462482 6.119774 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183108 6.698337 44 H 8.006797 6.393881 7.112854 4.610724 3.131517 45 H 4.433281 8.694701 12.675489 7.051009 7.968202 46 H 4.908832 7.464013 10.167073 4.009239 6.076277 47 H 6.775795 10.857088 14.537808 8.520390 9.655065 48 H 7.117699 9.921646 12.430357 6.258119 8.184050 6 7 8 9 10 6 N 0.000000 7 N 5.090232 0.000000 8 N 6.964231 2.254399 0.000000 9 N 7.613547 10.703636 12.696950 0.000000 10 C 3.234835 2.975870 4.497713 10.392811 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588740 2.428883 3.608840 10.445504 1.547208 13 C 4.674939 3.425753 4.407559 11.835113 1.535057 14 C 3.025088 5.385343 7.024930 10.102403 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317595 4.691576 12.934757 2.577534 17 C 5.502848 3.704995 4.720978 12.228994 2.548756 18 C 1.377523 5.990196 7.759632 6.865595 4.443917 19 C 6.854944 5.239806 5.241082 14.231327 3.867771 20 C 6.838027 4.733847 5.264702 13.582220 3.844791 21 C 6.060432 2.199029 1.324460 12.290274 3.602469 22 C 2.315154 6.471045 7.945850 7.773983 4.816204 23 C 7.398527 5.388164 5.486579 14.502761 4.332895 24 C 2.454675 6.708619 8.609469 5.395591 5.555433 25 C 6.400045 1.323738 1.353564 11.740717 4.126173 26 C 3.744736 7.874821 9.663823 4.833288 6.839283 27 C 2.832084 6.534008 8.614520 4.833662 5.624622 28 C 4.879700 8.737869 10.593555 3.511325 7.940689 29 C 4.217399 7.546284 9.641872 3.511309 6.917349 30 C 5.073885 8.595372 10.588080 2.592014 7.979787 31 C 6.468531 9.728606 11.726584 1.163399 9.297898 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971093 2.732558 4.162030 9.472626 2.161034 34 H 4.073254 3.303456 3.919512 11.130268 2.194551 35 H 2.800211 5.292552 7.171690 9.324205 2.831203 36 H 4.064202 5.514765 6.981144 11.070522 2.769908 37 H 3.253511 6.388646 7.984477 10.137274 3.502509 38 H 3.791048 1.918970 4.050318 9.732388 1.934193 39 H 5.277272 3.548286 4.951696 11.529043 2.710643 40 H 7.586063 6.077389 5.799652 15.069928 4.730404 41 H 7.579706 5.307381 5.847977 13.991610 4.714263 42 H 6.414323 3.228223 2.153102 12.899542 4.011330 43 H 3.359212 7.329324 8.687060 7.745221 5.835015 44 H 7.101380 2.103291 2.150387 11.898631 4.960478 45 H 4.108446 8.273245 9.903786 5.634089 7.126636 46 H 2.452415 5.808135 7.969654 5.652281 4.850134 47 H 5.845861 9.678901 11.457208 3.494545 8.916810 48 H 4.846291 7.696556 9.852575 3.494774 7.247773 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587004 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582793 7.052456 5.333106 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711949 8.344802 6.612010 4.731268 27 C 5.224577 5.847228 7.072576 5.375662 4.124305 28 C 7.364727 7.843503 9.450380 7.687263 5.979220 29 C 6.587302 7.114779 8.343142 6.648654 5.509907 30 C 7.548364 8.024819 9.455168 7.708298 6.310055 31 C 8.922859 9.347714 10.754839 9.014319 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626443 43 H 4.948403 5.464099 7.199069 5.798118 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359034 6.879073 8.609553 6.922016 4.861909 46 H 4.573182 5.258309 6.231643 4.612132 3.718026 47 H 8.303658 8.740482 10.432159 8.663679 6.875380 48 H 7.050528 7.552799 8.594988 6.975281 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299013 6.832943 4.530033 4.985247 22 C 6.664059 7.300776 1.373746 8.017092 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174915 25 C 4.906907 4.337297 7.253849 5.578287 5.069973 26 C 9.134339 9.162819 2.510949 10.499932 10.528428 27 C 8.129780 7.592932 2.482733 9.429858 8.963023 28 C 10.331748 10.158939 3.780363 11.689535 11.537149 29 C 9.451423 8.762187 3.762700 10.734368 10.121741 30 C 10.479805 9.985240 4.273612 11.801959 11.358467 31 C 11.825693 11.203400 5.702207 13.133291 12.566737 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634726 5.471532 5.748345 34 H 2.893779 4.122798 4.799492 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023046 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790499 7.109228 4.386670 5.355545 43 H 7.582529 8.339969 2.220425 8.924873 9.593253 44 H 5.794321 4.888787 7.956046 6.362380 5.528000 45 H 9.254834 9.552130 2.745106 10.623694 10.892631 46 H 7.371373 6.637297 2.671093 8.625682 7.994829 47 H 11.260847 11.187179 4.655543 12.627793 12.564471 48 H 9.793127 8.846770 4.630079 11.020847 10.172425 21 22 23 24 25 21 C 0.000000 22 C 6.881906 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827617 2.538461 9.809947 0.000000 25 C 2.090980 7.665363 5.625299 7.948192 0.000000 26 C 8.869140 3.026384 11.110374 1.403718 9.062877 27 C 7.996329 3.776908 9.773103 1.403218 7.763338 28 C 9.908416 4.409871 12.216131 2.425840 9.888831 29 C 9.132409 4.958867 11.008130 2.426748 8.707889 30 C 10.032662 5.218558 12.175432 2.803578 9.731569 31 C 11.259260 6.623474 13.446252 4.232192 10.808404 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826938 6.131359 4.664272 3.871316 34 H 2.646437 4.615836 5.108658 6.064873 4.137499 35 H 6.403970 4.873248 5.722726 4.902777 6.523930 36 H 6.147267 5.781240 4.315747 6.398495 6.582058 37 H 7.005553 4.632299 5.935098 5.352404 7.591964 38 H 3.674878 5.668581 5.125128 5.630427 3.138569 39 H 4.680240 7.284716 3.372950 7.430686 4.273569 40 H 5.044405 8.517359 2.162736 9.989481 6.329240 41 H 5.767356 9.439580 2.145524 9.847001 5.532919 42 H 1.081130 6.952302 5.157143 8.219128 3.150568 43 H 7.618050 1.080610 9.826926 2.948440 8.470735 44 H 3.136696 8.482502 6.216929 8.509211 1.081487 45 H 9.018273 2.729622 11.352684 2.165551 9.438731 46 H 7.395805 4.042901 8.870588 2.147512 7.057139 47 H 10.758836 5.069039 13.205103 3.408739 10.799472 48 H 9.461183 5.900689 11.162481 3.409931 8.811392 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143535 8.076900 7.522891 8.394714 33 H 5.737285 4.985698 6.842650 6.223808 7.057528 34 H 7.087444 6.531975 8.309356 7.839580 8.647164 35 H 6.243202 4.689264 7.183879 5.876906 7.031760 36 H 7.694168 6.366671 8.754323 7.608190 8.721875 37 H 6.515633 5.540868 7.612559 6.793035 7.738459 38 H 6.950314 5.295614 7.808293 6.372798 7.561276 39 H 8.816592 7.037914 9.704905 8.114782 9.397447 40 H 11.155677 10.252742 12.394144 11.584672 12.596348 41 H 11.226106 9.504228 12.161906 10.585113 11.875159 42 H 9.192566 8.547967 10.312001 9.739888 10.566381 43 H 2.918971 4.322936 4.254899 5.323126 5.299480 44 H 9.622557 8.174536 10.336519 8.997600 10.053732 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375630 3.252961 0.000000 34 H 10.008978 2.605515 1.778923 0.000000 35 H 8.273442 3.059628 4.266718 4.747886 0.000000 36 H 10.001519 2.495852 4.718873 4.526875 1.776025 37 H 9.047410 2.476030 4.855839 4.878031 1.774296 38 H 8.729639 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319927 4.529530 4.581903 3.540352 40 H 13.954415 4.494531 6.149403 4.651210 6.434442 41 H 13.020485 5.807069 6.601174 6.116757 5.550741 42 H 11.839096 4.907537 3.584445 2.546366 6.838152 43 H 6.633716 5.144526 4.666048 5.396514 5.930007 44 H 11.033601 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840288 5.920917 7.093378 6.713310 46 H 4.596591 5.578245 4.518467 6.038744 3.823316 47 H 2.676191 8.953781 7.720539 9.141074 8.206120 48 H 2.676153 8.052314 6.726644 8.371788 6.088285 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929040 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348150 4.682228 43 H 6.816210 5.593054 6.662763 8.345201 9.357188 44 H 7.267648 8.338407 3.663386 4.659115 7.148415 45 H 8.007978 6.736572 7.464774 9.317935 11.190507 46 H 5.532256 4.920579 4.403363 6.025981 9.500970 47 H 9.741788 8.530475 8.831871 10.759922 13.294366 48 H 7.851328 7.199970 6.471338 8.093526 11.928974 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484702 7.616173 0.000000 44 H 5.801613 4.167719 9.289879 0.000000 45 H 11.662314 9.219386 2.255156 10.080915 0.000000 46 H 8.488826 8.010621 4.795828 7.443614 4.298394 47 H 13.211274 11.115131 4.702439 11.253958 2.452105 48 H 10.531210 10.157173 6.345178 8.983201 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710325823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 709. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2025 888. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3508 241. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000029 -0.000001583 -0.000001073 2 9 -0.000000040 -0.000000397 -0.000000407 3 9 -0.000000398 0.000001974 -0.000000072 4 8 -0.000000066 0.000000797 0.000000324 5 7 0.000000280 -0.000000179 0.000001532 6 7 -0.000000250 -0.000000458 -0.000000611 7 7 0.000000528 0.000000547 0.000001535 8 7 0.000000758 -0.000000134 0.000002505 9 7 0.000000157 -0.000000532 0.000000039 10 6 -0.000000053 0.000000270 0.000000024 11 6 -0.000000190 0.000000002 -0.000000751 12 6 0.000000318 -0.000000517 0.000000563 13 6 -0.000000147 0.000000772 0.000000024 14 6 -0.000000481 0.000000692 -0.000001312 15 6 -0.000000017 -0.000000533 -0.000000866 16 6 -0.000000129 0.000000398 -0.000000235 17 6 -0.000000214 0.000001566 0.000000228 18 6 -0.000000043 -0.000001034 -0.000000824 19 6 -0.000000195 0.000000778 -0.000000228 20 6 -0.000000323 0.000001993 0.000000161 21 6 0.000000375 -0.000000137 0.000001751 22 6 0.000000070 -0.000001775 -0.000000833 23 6 -0.000000319 0.000001571 -0.000000018 24 6 0.000000075 -0.000000945 -0.000000547 25 6 0.000000465 0.000000573 0.000002466 26 6 0.000000208 -0.000001553 -0.000000644 27 6 -0.000000013 -0.000000194 -0.000000368 28 6 0.000000144 -0.000001403 -0.000000680 29 6 0.000000170 -0.000000110 -0.000000037 30 6 0.000000169 -0.000000704 -0.000000281 31 6 -0.000000211 -0.000000759 0.000000056 32 1 -0.000000211 -0.000000312 -0.000001041 33 1 0.000000299 -0.000000630 0.000000640 34 1 0.000000244 -0.000000816 0.000000355 35 1 -0.000000496 0.000000992 -0.000001091 36 1 -0.000000561 0.000001089 -0.000001332 37 1 -0.000000607 0.000000457 -0.000001912 38 1 0.000000061 0.000000894 0.000000886 39 1 -0.000000249 0.000001873 0.000000362 40 1 -0.000000200 0.000000466 -0.000000418 41 1 -0.000000404 0.000002617 0.000000323 42 1 0.000000611 -0.000000776 0.000001481 43 1 0.000000191 -0.000002331 -0.000000989 44 1 0.000000620 0.000000937 0.000002869 45 1 0.000000145 -0.000002152 -0.000000864 46 1 -0.000000123 0.000000245 -0.000000201 47 1 0.000000164 -0.000001964 -0.000000595 48 1 -0.000000084 0.000000429 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002869 RMS 0.000000897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000046 Search for a local minimum. Step number 146 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -2.41D-11 DEPred=-2.43D-11 R= 9.90D-01 Trust test= 9.90D-01 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.87779428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57086 0.42914 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 -0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 -0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 0.00000 -0.00000 2.55519 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 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-0.00000 -3.13999 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 -0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.521000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595300 2.560096 2 9 0 -3.572668 -1.272264 1.666709 3 9 0 -6.950205 -1.307318 -1.571079 4 8 0 -0.926175 0.488296 -1.189487 5 7 0 -2.337248 2.045229 0.855974 6 7 0 1.552298 -0.731094 0.280553 7 7 0 -2.056189 2.825218 -0.211335 8 7 0 -3.813793 3.660734 0.926672 9 7 0 8.536340 1.812198 -1.368965 10 6 0 -1.598769 -0.113588 -0.111399 11 6 0 -0.842049 -1.436830 0.230528 12 6 0 -1.565814 0.843140 1.104101 13 6 0 -3.049142 -0.441382 -0.492668 14 6 0 -0.675951 -2.318590 -1.010148 15 6 0 0.497082 -1.198520 0.876665 16 6 0 -3.964459 -0.998948 0.401757 17 6 0 -3.519975 -0.193042 -1.784363 18 6 0 2.634597 -0.650793 1.128934 19 6 0 -5.275868 -1.299033 0.071118 20 6 0 -4.827796 -0.476983 -2.166573 21 6 0 -3.386780 2.555505 1.518553 22 6 0 2.388948 -1.078347 2.411132 23 6 0 -5.685239 -1.026158 -1.225830 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971907 3.777371 -0.126780 26 6 0 5.071601 -0.109651 1.399201 27 6 0 3.974883 0.359388 -0.700583 28 6 0 6.261742 0.388742 0.895848 29 6 0 5.160122 0.859849 -1.215762 30 6 0 6.313202 0.878168 -0.418292 31 6 0 7.538598 1.392806 -0.942213 32 1 0 -1.464039 -1.965965 0.958894 33 1 0 -0.528807 1.131597 1.293864 34 1 0 -1.974407 0.369030 1.996214 35 1 0 -0.042105 -1.822155 -1.746425 36 1 0 -1.646866 -2.529386 -1.465649 37 1 0 -0.212385 -3.269213 -0.733925 38 1 0 -1.187108 1.430092 -1.201671 39 1 0 -2.826933 0.228621 -2.503488 40 1 0 -5.949624 -1.729873 0.802054 41 1 0 -5.179903 -0.279686 -3.172799 42 1 0 -3.793325 2.101901 2.411754 43 1 0 3.058310 -1.114283 3.258707 44 1 0 -3.024277 4.579919 -0.849822 45 1 0 5.054319 -0.489606 2.415237 46 1 0 3.078627 0.343118 -1.310270 47 1 0 7.153821 0.399582 1.512875 48 1 0 5.198826 1.237912 -2.231892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610425 4.273331 6.297522 0.000000 5 N 5.076675 3.631710 6.197542 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129018 4.813279 7 N 5.930676 4.755641 6.548141 2.773972 1.351491 8 N 7.158654 4.994023 6.384151 4.783391 2.189757 9 N 9.352238 12.859134 15.798902 9.556365 11.101333 10 C 3.861742 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673145 2.969668 6.385352 2.407405 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916891 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231484 1.352148 3.591915 3.738332 3.481543 17 C 6.260152 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261436 9.979455 4.399056 5.662358 19 C 6.538939 2.333992 2.345268 4.868624 4.520572 20 C 7.406452 4.111189 2.355565 4.136317 4.658345 21 C 5.961501 3.835143 6.096329 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138956 5.874707 23 C 7.499629 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641536 11.139099 5.197339 6.619295 25 C 7.073809 5.392248 6.615657 4.016513 2.090195 26 C 4.702538 8.726203 12.441093 6.559890 7.734963 27 C 4.976474 8.076626 11.085722 4.927069 6.716244 28 C 6.077493 10.003439 13.546878 7.484963 8.757179 29 C 6.294000 9.440136 12.307838 6.097684 7.868149 30 C 6.766619 10.329667 13.491598 7.290769 8.821342 31 C 8.191202 11.720465 14.751663 8.516552 10.059397 32 H 2.768309 2.329923 6.077219 3.305788 4.106430 33 H 3.272549 3.896493 7.442484 2.595914 2.072904 34 H 3.416597 2.314489 6.347778 3.355846 2.059476 35 H 4.387107 4.941329 6.929476 2.535733 5.195846 36 H 4.784286 3.885967 5.443342 3.114814 5.176260 37 H 3.821657 4.587194 7.067395 3.851740 5.940212 38 H 5.206637 4.606651 6.390865 0.977350 2.436211 39 H 6.469804 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451323 42 H 5.869983 3.462481 6.119773 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183106 6.698335 44 H 8.006793 6.393880 7.112853 4.610725 3.131517 45 H 4.433281 8.694697 12.675487 7.051002 7.968184 46 H 4.908833 7.464020 10.167076 4.009252 6.076307 47 H 6.775795 10.857085 14.537807 8.520384 9.655054 48 H 7.117699 9.921653 12.430359 6.258128 8.184076 6 7 8 9 10 6 N 0.000000 7 N 5.090235 0.000000 8 N 6.964234 2.254399 0.000000 9 N 7.613546 10.703644 12.696961 0.000000 10 C 3.234836 2.975870 4.497713 10.392813 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588742 2.428883 3.608840 10.445509 1.547208 13 C 4.674940 3.425753 4.407558 11.835114 1.535057 14 C 3.025087 5.385344 7.024930 10.102399 2.553699 15 C 1.298968 4.888088 6.496036 8.873384 2.558503 16 C 5.524586 4.317595 4.691575 12.934759 2.577534 17 C 5.502848 3.704994 4.720977 12.228994 2.548756 18 C 1.377523 5.990196 7.759634 6.865595 4.443917 19 C 6.854945 5.239806 5.241081 14.231328 3.867771 20 C 6.838027 4.733846 5.264701 13.582219 3.844791 21 C 6.060435 2.199029 1.324460 12.290283 3.602469 22 C 2.315154 6.471043 7.945848 7.773983 4.816203 23 C 7.398527 5.388164 5.486578 14.502761 4.332895 24 C 2.454675 6.708622 8.609473 5.395591 5.555434 25 C 6.400047 1.323738 1.353564 11.740728 4.126173 26 C 3.744737 7.874812 9.663814 4.833288 6.839280 27 C 2.832083 6.534027 8.614541 4.833662 5.624628 28 C 4.879701 8.737863 10.593549 3.511325 7.940687 29 C 4.217398 7.546303 9.641894 3.511309 6.917355 30 C 5.073885 8.595379 10.588088 2.592014 7.979789 31 C 6.468530 9.728614 11.726594 1.163399 9.297900 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971097 2.732558 4.162030 9.472632 2.161034 34 H 4.073256 3.303456 3.919512 11.130273 2.194551 35 H 2.800210 5.292552 7.171690 9.324201 2.831203 36 H 4.064201 5.514765 6.981143 11.070519 2.769908 37 H 3.253509 6.388646 7.984477 10.137268 3.502509 38 H 3.791050 1.918970 4.050319 9.732391 1.934193 39 H 5.277272 3.548286 4.951696 11.529043 2.710643 40 H 7.586064 6.077389 5.799651 15.069929 4.730404 41 H 7.579706 5.307380 5.847976 13.991609 4.714263 42 H 6.414325 3.228223 2.153102 12.899551 4.011330 43 H 3.359212 7.329322 8.687058 7.745222 5.835014 44 H 7.101383 2.103291 2.150387 11.898642 4.960478 45 H 4.108447 8.273226 9.903765 5.634089 7.126630 46 H 2.452413 5.808168 7.969689 5.652280 4.850145 47 H 5.845862 9.678889 11.457194 3.494545 8.916806 48 H 4.846290 7.696586 9.852608 3.494774 7.247782 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814344 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439587 22 C 3.914446 4.587002 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582796 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172394 6.711943 8.344800 6.612014 4.731268 27 C 5.224576 5.847241 7.072581 5.375654 4.124304 28 C 7.364727 7.843500 9.450378 7.687265 5.979220 29 C 6.587301 7.114792 8.343146 6.648647 5.509907 30 C 7.548363 8.024824 9.455169 7.708295 6.310055 31 C 8.922858 9.347719 10.754840 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223274 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931636 6.400639 5.626444 43 H 4.948403 5.464097 7.199068 5.798119 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359036 6.879059 8.609549 6.922025 4.861910 46 H 4.573180 5.258331 6.231651 4.612117 3.718025 47 H 8.303659 8.740474 10.432156 8.663684 6.875381 48 H 7.050527 7.552818 8.594994 6.975269 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832945 4.530032 4.985246 22 C 6.664059 7.300776 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274905 9.174915 25 C 4.906907 4.337296 7.253850 5.578286 5.069972 26 C 9.134337 9.162817 2.510949 10.499930 10.528426 27 C 8.129784 7.592935 2.482733 9.429861 8.963025 28 C 10.331747 10.158937 3.780363 11.689534 11.537147 29 C 9.451427 8.762190 3.762700 10.734371 10.121743 30 C 10.479807 9.985240 4.273612 11.801960 11.358467 31 C 11.825695 11.203400 5.702207 13.133292 12.566737 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139902 4.491908 3.634727 5.471532 5.748345 34 H 2.893780 4.122798 4.799493 4.169900 5.117261 35 H 4.547220 3.840707 4.099330 5.565014 4.988873 36 H 3.346742 3.011415 5.347139 4.128568 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699276 4.790499 7.109229 4.386669 5.355544 43 H 7.582529 8.339968 2.220425 8.924874 9.593252 44 H 5.794320 4.888787 7.956047 6.362379 5.527999 45 H 9.254830 9.552126 2.745107 10.623692 10.892628 46 H 7.371380 6.637303 2.671093 8.625687 7.994833 47 H 11.260844 11.187176 4.655543 12.627791 12.564468 48 H 9.793133 8.846775 4.630079 11.020851 10.172428 21 22 23 24 25 21 C 0.000000 22 C 6.881905 0.000000 23 C 5.063879 8.855661 0.000000 24 C 7.827620 2.538461 9.809947 0.000000 25 C 2.090980 7.665361 5.625298 7.948195 0.000000 26 C 8.869132 3.026384 11.110373 1.403718 9.062868 27 C 7.996348 3.776909 9.773105 1.403218 7.763359 28 C 9.908411 4.409872 12.216129 2.425840 9.888825 29 C 9.132429 4.958867 11.008132 2.426748 8.707911 30 C 10.032670 5.218559 12.175432 2.803578 9.731577 31 C 11.259268 6.623474 13.446252 4.232192 10.808413 32 H 4.945082 4.212170 4.845078 5.688501 6.036411 33 H 3.200939 3.826936 6.131359 4.664275 3.871316 34 H 2.646437 4.615835 5.108658 6.064876 4.137499 35 H 6.403970 4.873249 5.722725 4.902775 6.523931 36 H 6.147266 5.781241 4.315746 6.398494 6.582058 37 H 7.005553 4.632301 5.935098 5.352402 7.591964 38 H 3.674878 5.668579 5.125127 5.630428 3.138569 39 H 4.680239 7.284715 3.372950 7.430686 4.273568 40 H 5.044403 8.517360 2.162736 9.989482 6.329239 41 H 5.767355 9.439579 2.145524 9.847001 5.532918 42 H 1.081130 6.952301 5.157142 8.219132 3.150568 43 H 7.618048 1.080610 9.826927 2.948441 8.470733 44 H 3.136696 8.482500 6.216928 8.509215 1.081487 45 H 9.018253 2.729622 11.352681 2.165551 9.438710 46 H 7.395836 4.042902 8.870592 2.147512 7.057174 47 H 10.758824 5.069038 13.205101 3.408739 10.799458 48 H 9.461211 5.900690 11.162484 3.409931 8.811426 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522889 8.394713 33 H 5.737278 4.985714 6.842646 6.223823 7.057534 34 H 7.087439 6.531987 8.309353 7.839592 8.647168 35 H 6.243206 4.689255 7.183882 5.876897 7.031757 36 H 7.694172 6.366663 8.754326 7.608182 8.721872 37 H 6.515640 5.540855 7.612563 6.793022 7.738454 38 H 6.950308 5.295626 7.808288 6.372810 7.561280 39 H 8.816589 7.037917 9.704903 8.114785 9.397447 40 H 11.155676 10.252745 12.394144 11.584675 12.596349 41 H 11.226104 9.504229 12.161904 10.585114 11.875158 42 H 9.192559 8.547985 10.311996 9.739906 10.566388 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622547 8.174558 10.336512 8.997623 10.053740 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252961 0.000000 34 H 10.008983 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526874 1.776025 37 H 9.047405 2.476030 4.855840 4.878031 1.774296 38 H 8.729642 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319927 4.529529 4.581903 3.540352 40 H 13.954416 4.494531 6.149403 4.651211 6.434442 41 H 13.020484 5.807070 6.601174 6.116758 5.550740 42 H 11.839104 4.907536 3.584445 2.546366 6.838151 43 H 6.633717 5.144526 4.666046 5.396513 5.930008 44 H 11.033611 6.968098 4.765887 5.189772 7.119255 45 H 4.581220 6.840290 5.920901 7.093365 6.713319 46 H 4.596591 5.578242 4.518495 6.038764 3.823298 47 H 2.676191 8.953783 7.720529 9.141067 8.206126 48 H 2.676153 8.052311 6.726666 8.371805 6.088272 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929039 6.135528 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410176 7.181037 4.505611 5.348149 4.682227 43 H 6.816211 5.593056 6.662761 8.345200 9.357188 44 H 7.267649 8.338407 3.663386 4.659115 7.148414 45 H 8.007987 6.736587 7.464762 9.317931 11.190505 46 H 5.532242 4.920556 4.403385 6.025987 9.500975 47 H 9.741794 8.530484 8.831863 10.759918 13.294364 48 H 7.851316 7.199951 6.471356 8.093531 11.928978 41 42 43 44 45 41 H 0.000000 42 H 6.227502 0.000000 43 H 10.484701 7.616172 0.000000 44 H 5.801612 4.167719 9.289877 0.000000 45 H 11.662311 9.219367 2.255153 10.080893 0.000000 46 H 8.488829 8.010650 4.795830 7.443651 4.298394 47 H 13.211271 11.115119 4.702439 11.253943 2.452105 48 H 10.531212 10.157200 6.345180 8.983238 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709760786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 709. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 350 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 709. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2531 2037. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 -0.000001571 -0.000001049 2 9 -0.000000037 -0.000000396 -0.000000396 3 9 -0.000000380 0.000001977 -0.000000062 4 8 -0.000000091 0.000000842 0.000000313 5 7 0.000000416 -0.000000063 0.000001260 6 7 -0.000000014 -0.000000364 -0.000000687 7 7 0.000000345 0.000000381 0.000001878 8 7 0.000000567 0.000000150 0.000002446 9 7 0.000000126 -0.000000541 0.000000053 10 6 -0.000000056 0.000000346 0.000000063 11 6 -0.000000230 -0.000000001 -0.000000838 12 6 0.000000186 -0.000000320 0.000000594 13 6 -0.000000126 0.000000752 -0.000000010 14 6 -0.000000485 0.000000672 -0.000001321 15 6 -0.000000158 -0.000000614 -0.000000745 16 6 -0.000000129 0.000000380 -0.000000206 17 6 -0.000000247 0.000001564 0.000000199 18 6 0.000000021 -0.000001070 -0.000000640 19 6 -0.000000225 0.000000778 -0.000000249 20 6 -0.000000320 0.000001981 0.000000192 21 6 0.000000638 -0.000000449 0.000001755 22 6 0.000000070 -0.000001737 -0.000000981 23 6 -0.000000303 0.000001587 -0.000000052 24 6 0.000000002 -0.000000963 -0.000000560 25 6 0.000000643 0.000000485 0.000002350 26 6 0.000000085 -0.000001598 -0.000000660 27 6 -0.000000050 -0.000000224 -0.000000268 28 6 0.000000139 -0.000001502 -0.000000468 29 6 -0.000000058 -0.000000105 -0.000000148 30 6 0.000000088 -0.000000731 -0.000000250 31 6 0.000000140 -0.000000616 -0.000000093 32 1 -0.000000222 -0.000000324 -0.000001020 33 1 0.000000292 -0.000000668 0.000000636 34 1 0.000000261 -0.000000838 0.000000357 35 1 -0.000000486 0.000001007 -0.000001096 36 1 -0.000000569 0.000001092 -0.000001329 37 1 -0.000000600 0.000000446 -0.000001902 38 1 0.000000087 0.000000853 0.000000873 39 1 -0.000000249 0.000001864 0.000000369 40 1 -0.000000200 0.000000467 -0.000000412 41 1 -0.000000397 0.000002612 0.000000334 42 1 0.000000545 -0.000000788 0.000001566 43 1 0.000000135 -0.000002331 -0.000001053 44 1 0.000000590 0.000000974 0.000002865 45 1 0.000000170 -0.000002175 -0.000000896 46 1 -0.000000104 0.000000284 -0.000000193 47 1 0.000000217 -0.000001987 -0.000000601 48 1 -0.000000067 0.000000483 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002865 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000024 Search for a local minimum. Step number 147 out of a maximum of 288 All quantities 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= -3.87D-11 DEPred=-8.52D-12 R= 4.54D+00 Trust test= 4.54D+00 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-9.12026195D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 -0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 -0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 -0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00000 -0.00000 3.13417 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 -0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 -0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98617 0.00000 0.00000 -0.00000 -0.00000 -0.98617 D11 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-0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.000027 0.000004 NO Predicted change in Energy=-6.590239D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595303 2.560099 2 9 0 -3.572669 -1.272255 1.666716 3 9 0 -6.950207 -1.307322 -1.571071 4 8 0 -0.926174 0.488286 -1.189492 5 7 0 -2.337243 2.045233 0.855961 6 7 0 1.552297 -0.731093 0.280557 7 7 0 -2.056182 2.825216 -0.211352 8 7 0 -3.813785 3.660741 0.926649 9 7 0 8.536333 1.812216 -1.368958 10 6 0 -1.598768 -0.113591 -0.111400 11 6 0 -0.842050 -1.436832 0.230534 12 6 0 -1.565812 0.843144 1.104095 13 6 0 -3.049143 -0.441385 -0.492667 14 6 0 -0.675953 -2.318599 -1.010138 15 6 0 0.497081 -1.198520 0.876670 16 6 0 -3.964459 -0.998945 0.401762 17 6 0 -3.519976 -0.193052 -1.784363 18 6 0 2.634597 -0.650795 1.128936 19 6 0 -5.275869 -1.299031 0.071125 20 6 0 -4.827797 -0.476994 -2.166571 21 6 0 -3.386774 2.555514 1.518537 22 6 0 2.388950 -1.078351 2.411134 23 6 0 -5.685240 -1.026162 -1.225824 24 6 0 3.909276 -0.131163 0.612461 25 6 0 -2.971898 3.777371 -0.126802 26 6 0 5.071611 -0.109696 1.399187 27 6 0 3.974868 0.359437 -0.700563 28 6 0 6.261752 0.388701 0.895835 29 6 0 5.160105 0.859904 -1.215740 30 6 0 6.313197 0.878178 -0.418287 31 6 0 7.538592 1.392820 -0.942207 32 1 0 -1.464041 -1.965963 0.958902 33 1 0 -0.528803 1.131600 1.293856 34 1 0 -1.974405 0.369039 1.996210 35 1 0 -0.042107 -1.822168 -1.746417 36 1 0 -1.646868 -2.529396 -1.465638 37 1 0 -0.212388 -3.269221 -0.733910 38 1 0 -1.187106 1.430082 -1.201681 39 1 0 -2.826933 0.228605 -2.503491 40 1 0 -5.949626 -1.729865 0.802064 41 1 0 -5.179904 -0.279702 -3.172798 42 1 0 -3.793321 2.101916 2.411740 43 1 0 3.058312 -1.114285 3.258708 44 1 0 -3.024267 4.579915 -0.849849 45 1 0 5.054341 -0.489694 2.415206 46 1 0 3.078603 0.343202 -1.310238 47 1 0 7.153840 0.399505 1.512848 48 1 0 5.198799 1.238005 -2.231856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610429 4.273331 6.297522 0.000000 5 N 5.076683 3.631711 6.197544 2.932419 0.000000 6 N 2.562273 5.336625 8.720844 3.129017 4.813273 7 N 5.930683 4.755643 6.548144 2.773972 1.351490 8 N 7.158663 4.994025 6.384152 4.783390 2.189757 9 N 9.352237 12.859130 15.798902 9.556362 11.101317 10 C 3.861746 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369626 2.393664 3.840773 12 C 3.673153 2.969668 6.385352 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916996 14 C 3.916888 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231485 1.352149 3.591915 3.738332 3.481544 17 C 6.260154 3.616268 3.612973 2.746980 3.657880 18 C 2.537916 6.261435 9.979455 4.399057 5.662356 19 C 6.538940 2.333991 2.345268 4.868624 4.520574 20 C 7.406453 4.111189 2.355565 4.136316 4.658347 21 C 5.961510 3.835144 6.096330 4.202548 1.341979 22 C 1.712090 6.011045 10.155305 5.138959 5.874712 23 C 7.499630 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641534 11.139099 5.197338 6.619289 25 C 7.073817 5.392249 6.615660 4.016513 2.090195 26 C 4.702538 8.726208 12.441095 6.559899 7.734982 27 C 4.976473 8.076617 11.085717 4.927055 6.716206 28 C 6.077493 10.003442 13.546880 7.484970 8.757191 29 C 6.293999 9.440127 12.307834 6.097670 7.868112 30 C 6.766618 10.329663 13.491598 7.290766 8.821329 31 C 8.191202 11.720462 14.751662 8.516549 10.059382 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272558 3.896494 7.442484 2.595914 2.072904 34 H 3.416605 2.314489 6.347778 3.355846 2.059476 35 H 4.387105 4.941331 6.929477 2.535732 5.195846 36 H 4.784283 3.885969 5.443343 3.114813 5.176260 37 H 3.821650 4.587195 7.067395 3.851740 5.940212 38 H 5.206643 4.606651 6.390866 0.977350 2.436210 39 H 6.469806 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225283 41 H 8.361934 5.195118 2.599135 4.755788 5.451325 42 H 5.869992 3.462481 6.119773 4.877827 2.131624 43 H 2.446470 6.821239 11.114606 6.183110 6.698340 44 H 8.006801 6.393882 7.112857 4.610724 3.131517 45 H 4.433281 8.694708 12.675492 7.051018 7.968225 46 H 4.908832 7.464005 10.167069 4.009223 6.076242 47 H 6.775795 10.857092 14.537811 8.520396 9.655080 48 H 7.117698 9.921639 12.430353 6.258107 8.184019 6 7 8 9 10 6 N 0.000000 7 N 5.090229 0.000000 8 N 6.964228 2.254399 0.000000 9 N 7.613547 10.703626 12.696940 0.000000 10 C 3.234834 2.975870 4.497713 10.392808 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588737 2.428883 3.608840 10.445498 1.547209 13 C 4.674938 3.425754 4.407558 11.835111 1.535057 14 C 3.025089 5.385344 7.024930 10.102406 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524584 4.317597 4.691576 12.934755 2.577534 17 C 5.502847 3.704996 4.720978 12.228992 2.548756 18 C 1.377523 5.990195 7.759632 6.865595 4.443917 19 C 6.854944 5.239808 5.241082 14.231325 3.867771 20 C 6.838026 4.733849 5.264702 13.582218 3.844791 21 C 6.060429 2.199029 1.324460 12.290265 3.602469 22 C 2.315154 6.471048 7.945854 7.773982 4.816205 23 C 7.398526 5.388166 5.486579 14.502760 4.332896 24 C 2.454675 6.708616 8.609466 5.395591 5.555432 25 C 6.400041 1.323738 1.353564 11.740706 4.126173 26 C 3.744736 7.874832 9.663838 4.833288 6.839287 27 C 2.832085 6.533985 8.614496 4.833662 5.624614 28 C 4.879700 8.737877 10.593565 3.511325 7.940692 29 C 4.217400 7.546261 9.641847 3.511309 6.917342 30 C 5.073885 8.595364 10.588072 2.592014 7.979786 31 C 6.468531 9.728597 11.726575 1.163399 9.297896 32 H 3.329166 4.967446 6.097715 10.940798 2.143590 33 H 2.971090 2.732558 4.162031 9.472619 2.161034 34 H 4.073252 3.303456 3.919512 11.130262 2.194551 35 H 2.800213 5.292552 7.171689 9.324209 2.831203 36 H 4.064203 5.514766 6.981143 11.070526 2.769908 37 H 3.253513 6.388646 7.984477 10.137279 3.502509 38 H 3.791046 1.918970 4.050318 9.732383 1.934193 39 H 5.277271 3.548288 4.951696 11.529042 2.710643 40 H 7.586063 6.077391 5.799653 15.069927 4.730404 41 H 7.579705 5.307383 5.847977 13.991609 4.714263 42 H 6.414320 3.228223 2.153102 12.899534 4.011330 43 H 3.359212 7.329327 8.687064 7.745219 5.835016 44 H 7.101377 2.103291 2.150387 11.898618 4.960478 45 H 4.108445 8.273269 9.903816 5.634089 7.126644 46 H 2.452417 5.808094 7.969613 5.652280 4.850121 47 H 5.845860 9.678917 11.457228 3.494545 8.916815 48 H 4.846292 7.696521 9.852536 3.494774 7.247763 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814344 4.491182 17 C 3.574644 3.638083 1.397080 3.633984 4.922276 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587007 6.197631 4.757830 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582791 7.052456 5.333107 3.584987 25 C 5.643744 3.478775 4.235295 6.573621 6.148192 26 C 6.172392 6.711957 8.344805 6.612004 4.731267 27 C 5.224579 5.847212 7.072571 5.375672 4.124306 28 C 7.364726 7.843509 9.450382 7.687259 5.979219 29 C 6.587304 7.114764 8.343137 6.648664 5.509908 30 C 7.548364 8.024815 9.455167 7.708300 6.310055 31 C 8.922859 9.347709 10.754837 9.014322 7.720507 32 H 1.094245 2.814697 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466707 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788215 3.750410 39 H 3.766740 3.870756 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626444 43 H 4.948404 5.464101 7.199070 5.798116 3.498729 44 H 6.490804 4.461888 5.034049 7.289017 6.983629 45 H 6.359032 6.879091 8.609559 6.922004 4.861908 46 H 4.573184 5.258282 6.231634 4.612151 3.718027 47 H 8.303657 8.740493 10.432164 8.663672 6.875380 48 H 7.050530 7.552777 8.594980 6.975295 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832943 4.530033 4.985246 22 C 6.664060 7.300777 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924213 7.806559 1.470228 9.274904 9.174915 25 C 4.906909 4.337298 7.253849 5.578289 5.069974 26 C 9.134342 9.162822 2.510949 10.499934 10.528430 27 C 8.129775 7.592928 2.482733 9.429854 8.963019 28 C 10.331750 10.158941 3.780362 11.689537 11.537151 29 C 9.451419 8.762183 3.762700 10.734364 10.121738 30 C 10.479804 9.985239 4.273612 11.801958 11.358466 31 C 11.825692 11.203399 5.702207 13.133290 12.566736 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634726 5.471532 5.748346 34 H 2.893780 4.122798 4.799492 4.169901 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492592 5.581312 38 H 4.023046 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699276 4.790498 7.109228 4.386669 5.355544 43 H 7.582530 8.339970 2.220425 8.924874 9.593253 44 H 5.794322 4.888789 7.956045 6.362382 5.528002 45 H 9.254840 9.552135 2.745106 10.623699 10.892635 46 H 7.371365 6.637289 2.671093 8.625676 7.994823 47 H 11.260851 11.187183 4.655543 12.627797 12.564474 48 H 9.793120 8.846763 4.630079 11.020841 10.172420 21 22 23 24 25 21 C 0.000000 22 C 6.881910 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827614 2.538461 9.809947 0.000000 25 C 2.090980 7.665367 5.625301 7.948188 0.000000 26 C 8.869153 3.026384 11.110376 1.403718 9.062890 27 C 7.996307 3.776907 9.773100 1.403218 7.763313 28 C 9.908425 4.409872 12.216132 2.425840 9.888840 29 C 9.132388 4.958866 11.008127 2.426748 8.707863 30 C 10.032656 5.218558 12.175431 2.803577 9.731561 31 C 11.259251 6.623473 13.446251 4.232192 10.808394 32 H 4.945083 4.212170 4.845077 5.688501 6.036412 33 H 3.200939 3.826941 6.131360 4.664270 3.871316 34 H 2.646437 4.615839 5.108658 6.064871 4.137499 35 H 6.403970 4.873247 5.722726 4.902778 6.523930 36 H 6.147267 5.781239 4.315747 6.398496 6.582059 37 H 7.005553 4.632297 5.935099 5.352405 7.591964 38 H 3.674878 5.668584 5.125128 5.630426 3.138569 39 H 4.680239 7.284717 3.372950 7.430686 4.273570 40 H 5.044405 8.517360 2.162736 9.989481 6.329242 41 H 5.767355 9.439580 2.145524 9.847001 5.532921 42 H 1.081130 6.952306 5.157141 8.219126 3.150568 43 H 7.618054 1.080610 9.826927 2.948440 8.470738 44 H 3.136696 8.482505 6.216932 8.509207 1.081487 45 H 9.018300 2.729623 11.352687 2.165551 9.438759 46 H 7.395768 4.042900 8.870582 2.147512 7.057095 47 H 10.758854 5.069039 13.205106 3.408739 10.799491 48 H 9.461149 5.900688 11.162476 3.409931 8.811352 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143537 8.076899 7.522892 8.394714 33 H 5.737295 4.985679 6.842657 6.223790 7.057522 34 H 7.087452 6.531962 8.309361 7.839567 8.647160 35 H 6.243196 4.689275 7.183876 5.876916 7.031763 36 H 7.694163 6.366680 8.754319 7.608199 8.721877 37 H 6.515623 5.540883 7.612552 6.793049 7.738462 38 H 6.950322 5.295599 7.808298 6.372785 7.561273 39 H 8.816595 7.037909 9.704907 8.114778 9.397446 40 H 11.155679 10.252738 12.394146 11.584669 12.596347 41 H 11.226108 9.504225 12.161908 10.585110 11.875158 42 H 9.192579 8.547948 10.312010 9.739869 10.566375 43 H 2.918971 4.322934 4.254899 5.323124 5.299479 44 H 9.622570 8.174509 10.336528 8.997572 10.053722 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375624 3.252962 0.000000 34 H 10.008973 2.605516 1.778923 0.000000 35 H 8.273446 3.059628 4.266717 4.747886 0.000000 36 H 10.001522 2.495852 4.718873 4.526875 1.776026 37 H 9.047415 2.476030 4.855839 4.878031 1.774296 38 H 8.729634 4.034592 2.598107 3.460081 3.490686 39 H 10.546901 4.319926 4.529530 4.581903 3.540351 40 H 13.954414 4.494531 6.149403 4.651211 6.434442 41 H 13.020484 5.807069 6.601174 6.116758 5.550740 42 H 11.839089 4.907537 3.584446 2.546366 6.838151 43 H 6.633715 5.144525 4.666052 5.396517 5.930007 44 H 11.033589 6.968098 4.765887 5.189772 7.119254 45 H 4.581221 6.840285 5.920939 7.093395 6.713299 46 H 4.596591 5.578248 4.518435 6.038721 3.823338 47 H 2.676191 8.953780 7.720552 9.141084 8.206113 48 H 2.676153 8.052316 6.726618 8.371768 6.088301 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348148 4.682228 43 H 6.816209 5.593052 6.662766 8.345202 9.357189 44 H 7.267649 8.338407 3.663386 4.659117 7.148417 45 H 8.007967 6.736552 7.464789 9.317940 11.190511 46 H 5.532273 4.920607 4.403335 6.025972 9.500965 47 H 9.741781 8.530462 8.831881 10.759926 13.294369 48 H 7.851342 7.199992 6.471316 8.093519 11.928969 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484703 7.616178 0.000000 44 H 5.801615 4.167719 9.289882 0.000000 45 H 11.662317 9.219413 2.255159 10.080943 0.000000 46 H 8.488820 8.010588 4.795826 7.443568 4.298394 47 H 13.211276 11.115149 4.702440 11.253978 2.452106 48 H 10.531205 10.157143 6.345176 8.983157 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710634635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1676 1526. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3221 2880. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 -0.000001622 -0.000001101 2 9 -0.000000010 -0.000000384 -0.000000428 3 9 -0.000000399 0.000001976 -0.000000070 4 8 -0.000000054 0.000000856 0.000000329 5 7 0.000000274 -0.000000244 0.000001490 6 7 -0.000000227 -0.000000491 -0.000000577 7 7 0.000000653 0.000000621 0.000001569 8 7 0.000000904 -0.000000060 0.000002541 9 7 0.000000042 -0.000000583 0.000000087 10 6 -0.000000073 0.000000300 0.000000009 11 6 -0.000000179 0.000000007 -0.000000701 12 6 0.000000322 -0.000000555 0.000000514 13 6 -0.000000160 0.000000772 0.000000067 14 6 -0.000000472 0.000000694 -0.000001292 15 6 -0.000000023 -0.000000522 -0.000000878 16 6 -0.000000130 0.000000400 -0.000000218 17 6 -0.000000226 0.000001571 0.000000212 18 6 -0.000000034 -0.000001033 -0.000000882 19 6 -0.000000187 0.000000783 -0.000000236 20 6 -0.000000329 0.000001991 0.000000152 21 6 0.000000292 -0.000000112 0.000001731 22 6 0.000000083 -0.000001729 -0.000000836 23 6 -0.000000323 0.000001566 -0.000000021 24 6 0.000000073 -0.000000941 -0.000000544 25 6 0.000000268 0.000000466 0.000002428 26 6 0.000000113 -0.000001583 -0.000000675 27 6 -0.000000058 -0.000000225 -0.000000287 28 6 0.000000113 -0.000001504 -0.000000429 29 6 -0.000000085 -0.000000134 -0.000000170 30 6 -0.000000018 -0.000000792 -0.000000189 31 6 0.000000342 -0.000000522 -0.000000175 32 1 -0.000000216 -0.000000315 -0.000001037 33 1 0.000000307 -0.000000632 0.000000633 34 1 0.000000229 -0.000000829 0.000000366 35 1 -0.000000501 0.000000991 -0.000001086 36 1 -0.000000561 0.000001083 -0.000001341 37 1 -0.000000614 0.000000457 -0.000001916 38 1 0.000000068 0.000000890 0.000000893 39 1 -0.000000249 0.000001875 0.000000363 40 1 -0.000000197 0.000000466 -0.000000417 41 1 -0.000000402 0.000002617 0.000000323 42 1 0.000000606 -0.000000784 0.000001486 43 1 0.000000198 -0.000002331 -0.000000975 44 1 0.000000636 0.000000918 0.000002886 45 1 0.000000155 -0.000002127 -0.000000869 46 1 -0.000000092 0.000000245 -0.000000200 47 1 0.000000221 -0.000001942 -0.000000595 48 1 -0.000000047 0.000000452 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002886 RMS 0.000000897 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 0.000000049 Search for a local minimum. Step number 148 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 5.46D-11 DEPred=-6.59D-12 R=-8.28D+00 Trust test=-8.28D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.25323059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -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 0.000355 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.713687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763579 -1.595297 2.560092 2 9 0 -3.572667 -1.272273 1.666703 3 9 0 -6.950203 -1.307313 -1.571086 4 8 0 -0.926175 0.488307 -1.189482 5 7 0 -2.337254 2.045225 0.855987 6 7 0 1.552301 -0.731095 0.280548 7 7 0 -2.056197 2.825220 -0.211318 8 7 0 -3.813800 3.660727 0.926696 9 7 0 8.536348 1.812179 -1.368972 10 6 0 -1.598769 -0.113584 -0.111398 11 6 0 -0.842047 -1.436828 0.230522 12 6 0 -1.565817 0.843136 1.104107 13 6 0 -3.049142 -0.441378 -0.492670 14 6 0 -0.675949 -2.318582 -1.010159 15 6 0 0.497083 -1.198519 0.876660 16 6 0 -3.964458 -0.998951 0.401752 17 6 0 -3.519975 -0.193031 -1.784363 18 6 0 2.634598 -0.650792 1.128931 19 6 0 -5.275866 -1.299035 0.071111 20 6 0 -4.827796 -0.476972 -2.166576 21 6 0 -3.386784 2.555496 1.518571 22 6 0 2.388947 -1.078342 2.411130 23 6 0 -5.685238 -1.026153 -1.225836 24 6 0 3.909279 -0.131163 0.612456 25 6 0 -2.971918 3.777369 -0.126758 26 6 0 5.071590 -0.109604 1.399217 27 6 0 3.974899 0.359338 -0.700603 28 6 0 6.261733 0.388783 0.895862 29 6 0 5.160139 0.859794 -1.215783 30 6 0 6.313206 0.878158 -0.418296 31 6 0 7.538605 1.392791 -0.942218 32 1 0 -1.464037 -1.965967 0.958885 33 1 0 -0.528810 1.131595 1.293872 34 1 0 -1.974409 0.369020 1.996217 35 1 0 -0.042104 -1.822142 -1.746433 36 1 0 -1.646863 -2.529376 -1.465661 37 1 0 -0.212382 -3.269205 -0.733940 38 1 0 -1.187111 1.430102 -1.201661 39 1 0 -2.826933 0.228636 -2.503486 40 1 0 -5.949623 -1.729880 0.802044 41 1 0 -5.179902 -0.279669 -3.172800 42 1 0 -3.793327 2.101887 2.411770 43 1 0 3.058307 -1.114279 3.258706 44 1 0 -3.024291 4.579921 -0.849796 45 1 0 5.054297 -0.489516 2.415268 46 1 0 3.078652 0.343033 -1.310303 47 1 0 7.153801 0.399661 1.512903 48 1 0 5.198854 1.237818 -2.231928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439090 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610420 4.273330 6.297522 0.000000 5 N 5.076665 3.631707 6.197540 2.932418 0.000000 6 N 2.562273 5.336627 8.720846 3.129021 4.813285 7 N 5.930668 4.755638 6.548136 2.773971 1.351491 8 N 7.158643 4.994021 6.384149 4.783391 2.189757 9 N 9.352239 12.859138 15.798904 9.556370 11.101350 10 C 3.861738 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089656 6.369626 2.393665 3.840773 12 C 3.673136 2.969666 6.385351 2.407404 1.449722 13 C 5.018737 2.372205 4.138974 2.420093 2.916994 14 C 3.916895 4.080604 6.379936 2.823720 5.028443 15 C 1.749970 4.146381 7.839986 3.023241 4.307640 16 C 5.231481 1.352148 3.591915 3.738331 3.481541 17 C 6.260150 3.616268 3.612973 2.746981 3.657878 18 C 2.537917 6.261436 9.979455 4.399055 5.662359 19 C 6.538937 2.333992 2.345268 4.868624 4.520570 20 C 7.406450 4.111189 2.355565 4.136317 4.658344 21 C 5.961490 3.835142 6.096329 4.202549 1.341979 22 C 1.712090 6.011042 10.155304 5.138952 5.874700 23 C 7.499627 3.590308 1.341039 4.994356 4.997634 24 C 3.978994 7.641537 11.139099 5.197339 6.619301 25 C 7.073799 5.392244 6.615651 4.016513 2.090194 26 C 4.702538 8.726197 12.441090 6.559881 7.734943 27 C 4.976474 8.076636 11.085726 4.927084 6.716283 28 C 6.077493 10.003435 13.546875 7.484957 8.757166 29 C 6.294000 9.440145 12.307842 6.097697 7.868188 30 C 6.766619 10.329670 13.491599 7.290772 8.821355 31 C 8.191203 11.720469 14.751664 8.516556 10.059413 32 H 2.768309 2.329922 6.077219 3.305788 4.106429 33 H 3.272540 3.896492 7.442483 2.595912 2.072904 34 H 3.416588 2.314488 6.347777 3.355846 2.059476 35 H 4.387110 4.941328 6.929476 2.535735 5.195847 36 H 4.784289 3.885966 5.443342 3.114816 5.176260 37 H 3.821664 4.587193 7.067395 3.851742 5.940212 38 H 5.206631 4.606650 6.390864 0.977350 2.436210 39 H 6.469801 4.494366 4.497763 2.325278 3.850434 40 H 6.940888 2.570400 2.609880 5.841366 5.225278 41 H 8.361931 5.195118 2.599135 4.755789 5.451322 42 H 5.869971 3.462481 6.119775 4.877829 2.131624 43 H 2.446470 6.821236 11.114604 6.183102 6.698328 44 H 8.006784 6.393876 7.112845 4.610724 3.131517 45 H 4.433281 8.694686 12.675481 7.050986 7.968142 46 H 4.908833 7.464036 10.167084 4.009282 6.076373 47 H 6.775795 10.857078 14.537802 8.520373 9.655027 48 H 7.117700 9.921666 12.430366 6.258150 8.184134 6 7 8 9 10 6 N 0.000000 7 N 5.090242 0.000000 8 N 6.964240 2.254399 0.000000 9 N 7.613546 10.703665 12.696983 0.000000 10 C 3.234839 2.975869 4.497714 10.392818 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588747 2.428883 3.608839 10.445521 1.547208 13 C 4.674941 3.425749 4.407558 11.835118 1.535057 14 C 3.025084 5.385344 7.024931 10.102393 2.553700 15 C 1.298968 4.888089 6.496037 8.873385 2.558503 16 C 5.524587 4.317591 4.691573 12.934762 2.577534 17 C 5.502850 3.704991 4.720978 12.228997 2.548756 18 C 1.377523 5.990199 7.759634 6.865596 4.443917 19 C 6.854946 5.239801 5.241079 14.231331 3.867770 20 C 6.838028 4.733842 5.264701 13.582221 3.844791 21 C 6.060441 2.199030 1.324460 12.290302 3.602470 22 C 2.315154 6.471038 7.945841 7.773984 4.816200 23 C 7.398528 5.388159 5.486576 14.502763 4.332895 24 C 2.454675 6.708629 8.609479 5.395592 5.555436 25 C 6.400055 1.323738 1.353564 11.740752 4.126172 26 C 3.744738 7.874793 9.663789 4.833288 6.839273 27 C 2.832081 6.534072 8.614586 4.833662 5.624641 28 C 4.879702 8.737850 10.593532 3.511325 7.940682 29 C 4.217397 7.546347 9.641941 3.511309 6.917367 30 C 5.073885 8.595394 10.588104 2.592014 7.979793 31 C 6.468531 9.728632 11.726614 1.163399 9.297904 32 H 3.329166 4.967444 6.097713 10.940796 2.143591 33 H 2.971104 2.732559 4.162030 9.472646 2.161034 34 H 4.073260 3.303456 3.919512 11.130284 2.194551 35 H 2.800207 5.292553 7.171692 9.324195 2.831204 36 H 4.064199 5.514764 6.981143 11.070513 2.769908 37 H 3.253505 6.388646 7.984478 10.137259 3.502509 38 H 3.791054 1.918969 4.050319 9.732401 1.934193 39 H 5.277274 3.548283 4.951697 11.529046 2.710643 40 H 7.586065 6.077384 5.799648 15.069932 4.730403 41 H 7.579706 5.307376 5.847976 13.991610 4.714263 42 H 6.414330 3.228223 2.153102 12.899568 4.011331 43 H 3.359212 7.329316 8.687048 7.745224 5.835010 44 H 7.101391 2.103291 2.150387 11.898669 4.960477 45 H 4.108450 8.273183 9.903712 5.634089 7.126615 46 H 2.452409 5.808244 7.969765 5.652281 4.850169 47 H 5.845863 9.678861 11.457158 3.494545 8.916796 48 H 4.846288 7.696654 9.852681 3.494775 7.247801 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104845 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834032 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439587 22 C 3.914446 4.586997 6.197628 4.757835 2.438891 23 C 5.074064 5.088468 2.797945 5.177824 6.532327 24 C 4.942240 5.582800 7.052458 5.333103 3.584987 25 C 5.643744 3.478775 4.235290 6.573621 6.148193 26 C 6.172396 6.711927 8.344794 6.612024 4.731269 27 C 5.224574 5.847270 7.072590 5.375636 4.124303 28 C 7.364728 7.843490 9.450374 7.687273 5.979221 29 C 6.587299 7.114819 8.343155 6.648629 5.509906 30 C 7.548363 8.024833 9.455172 7.708290 6.310055 31 C 8.922858 9.347730 10.754843 9.014310 7.720507 32 H 1.094245 2.814695 2.635136 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829550 4.236449 3.133506 35 H 2.167193 4.189390 3.538462 1.091014 2.749589 36 H 2.172194 4.240768 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733544 3.788217 3.750410 39 H 3.766742 3.870756 2.131121 3.653092 4.950883 40 H 5.147800 5.092092 3.427726 5.607342 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931638 6.400640 5.626443 43 H 4.948403 5.464091 7.199066 5.798121 3.498729 44 H 6.490804 4.461888 5.034044 7.289017 6.983630 45 H 6.359039 6.879026 8.609538 6.922047 4.861913 46 H 4.573175 5.258382 6.231668 4.612083 3.718023 47 H 8.303661 8.740453 10.432148 8.663698 6.875382 48 H 7.050523 7.552859 8.595008 6.975242 6.140497 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824631 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770289 4.299013 6.832945 4.530031 4.985246 22 C 6.664057 7.300774 1.373746 8.017091 8.567287 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924215 7.806560 1.470228 9.274905 9.174915 25 C 4.906902 4.337292 7.253853 5.578281 5.069967 26 C 9.134332 9.162812 2.510949 10.499926 10.528422 27 C 8.129792 7.592943 2.482733 9.429867 8.963031 28 C 10.331743 10.158933 3.780363 11.689531 11.537144 29 C 9.451435 8.762198 3.762700 10.734377 10.121748 30 C 10.479809 9.985242 4.273612 11.801962 11.358468 31 C 11.825698 11.203403 5.702208 13.133295 12.566739 32 H 2.738178 3.859481 4.307831 3.970262 4.827057 33 H 4.139901 4.491908 3.634729 5.471531 5.748345 34 H 2.893779 4.122798 4.799494 4.169900 5.117261 35 H 4.547219 3.840707 4.099330 5.565014 4.988873 36 H 3.346742 3.011416 5.347139 4.128568 3.849932 37 H 4.530113 4.637500 4.293213 5.492590 5.581313 38 H 4.023044 2.901096 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699277 4.790502 7.109229 4.386671 5.355547 43 H 7.582527 8.339966 2.220426 8.924872 9.593250 44 H 5.794315 4.888782 7.956050 6.362373 5.527993 45 H 9.254820 9.552117 2.745107 10.623684 10.892621 46 H 7.371394 6.637318 2.671093 8.625699 7.994844 47 H 11.260837 11.187169 4.655543 12.627785 12.564462 48 H 9.793145 8.846787 4.630078 11.020861 10.172438 21 22 23 24 25 21 C 0.000000 22 C 6.881897 0.000000 23 C 5.063879 8.855659 0.000000 24 C 7.827626 2.538461 9.809948 0.000000 25 C 2.090980 7.665355 5.625292 7.948203 0.000000 26 C 8.869109 3.026383 11.110369 1.403718 9.062846 27 C 7.996388 3.776910 9.773111 1.403218 7.763407 28 C 9.908395 4.409871 12.216127 2.425840 9.888810 29 C 9.132469 4.958869 11.008138 2.426748 8.707960 30 C 10.032684 5.218559 12.175434 2.803578 9.731595 31 C 11.259285 6.623475 13.446254 4.232193 10.808435 32 H 4.945082 4.212171 4.845079 5.688501 6.036409 33 H 3.200938 3.826929 6.131358 4.664281 3.871316 34 H 2.646437 4.615829 5.108658 6.064879 4.137499 35 H 6.403971 4.873251 5.722725 4.902773 6.523932 36 H 6.147267 5.781243 4.315746 6.398493 6.582057 37 H 7.005553 4.632307 5.935098 5.352399 7.591964 38 H 3.674879 5.668575 5.125126 5.630431 3.138569 39 H 4.680241 7.284713 3.372951 7.430686 4.273566 40 H 5.044402 8.517358 2.162736 9.989483 6.329233 41 H 5.767356 9.439578 2.145524 9.847001 5.532913 42 H 1.081130 6.952292 5.157144 8.219135 3.150568 43 H 7.618039 1.080610 9.826925 2.948441 8.470726 44 H 3.136696 8.482494 6.216921 8.509223 1.081487 45 H 9.018204 2.729620 11.352674 2.165551 9.438661 46 H 7.395904 4.042904 8.870602 2.147512 7.057255 47 H 10.758792 5.069038 13.205096 3.408739 10.799425 48 H 9.461274 5.900692 11.162493 3.409931 8.811503 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808406 6.143531 8.076902 7.522887 8.394713 33 H 5.737259 4.985749 6.842634 6.223856 7.057544 34 H 7.087424 6.532013 8.309344 7.839616 8.647177 35 H 6.243216 4.689235 7.183889 5.876878 7.031752 36 H 7.694181 6.366647 8.754332 7.608166 8.721868 37 H 6.515658 5.540827 7.612575 6.792996 7.738447 38 H 6.950294 5.295653 7.808279 6.372836 7.561287 39 H 8.816584 7.037925 9.704898 8.114792 9.397449 40 H 11.155672 10.252751 12.394141 11.584681 12.596352 41 H 11.226101 9.504234 12.161901 10.585119 11.875159 42 H 9.192535 8.548022 10.311980 9.739943 10.566400 43 H 2.918969 4.322940 4.254899 5.323130 5.299483 44 H 9.622525 8.174609 10.336497 8.997676 10.053760 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375649 3.252961 0.000000 34 H 10.008993 2.605514 1.778923 0.000000 35 H 8.273433 3.059628 4.266719 4.747886 0.000000 36 H 10.001510 2.495852 4.718874 4.526874 1.776025 37 H 9.047397 2.476030 4.855841 4.878030 1.774296 38 H 8.729651 4.034592 2.598105 3.460080 3.490689 39 H 10.546904 4.319928 4.529529 4.581903 3.540353 40 H 13.954419 4.494531 6.149402 4.651210 6.434441 41 H 13.020485 5.807071 6.601173 6.116758 5.550740 42 H 11.839119 4.907535 3.584444 2.546365 6.838153 43 H 6.633719 5.144526 4.666040 5.396506 5.930010 44 H 11.033635 6.968096 4.765888 5.189771 7.119256 45 H 4.581221 6.840295 5.920862 7.093334 6.713340 46 H 4.596592 5.578237 4.518555 6.038806 3.823259 47 H 2.676192 8.953785 7.720506 9.141047 8.206139 48 H 2.676154 8.052307 6.726714 8.371841 6.088243 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822069 0.000000 39 H 3.174315 4.711906 2.413977 0.000000 40 H 4.929039 6.135528 6.056553 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410178 7.181037 4.505612 5.348152 4.682228 43 H 6.816214 5.593061 6.662756 8.345198 9.357187 44 H 7.267647 8.338407 3.663386 4.659111 7.148407 45 H 8.008007 6.736623 7.464735 9.317921 11.190497 46 H 5.532212 4.920505 4.403437 6.026003 9.500986 47 H 9.741806 8.530506 8.831845 10.759911 13.294359 48 H 7.851290 7.199910 6.471397 8.093544 11.928988 41 42 43 44 45 41 H 0.000000 42 H 6.227505 0.000000 43 H 10.484700 7.616161 0.000000 44 H 5.801605 4.167719 9.289870 0.000000 45 H 11.662305 9.219318 2.255148 10.080843 0.000000 46 H 8.488838 8.010712 4.795833 7.443736 4.298394 47 H 13.211265 11.115087 4.702437 11.253909 2.452105 48 H 10.531220 10.157257 6.345184 8.983321 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743430 0.0623743 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709356316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 335. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2451 753. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 335. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2531 2037. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000040 -0.000001508 -0.000000959 2 9 -0.000000086 -0.000000422 -0.000000373 3 9 -0.000000366 0.000001974 -0.000000061 4 8 -0.000000059 0.000000721 0.000000280 5 7 0.000000611 -0.000000046 0.000001256 6 7 0.000000074 -0.000000267 -0.000000692 7 7 -0.000000022 0.000000193 0.000001963 8 7 0.000000312 0.000000169 0.000002145 9 7 0.000000165 -0.000000509 0.000000039 10 6 0.000000027 0.000000297 0.000000074 11 6 -0.000000266 -0.000000025 -0.000000918 12 6 0.000000131 -0.000000156 0.000000707 13 6 -0.000000099 0.000000725 -0.000000064 14 6 -0.000000517 0.000000674 -0.000001339 15 6 -0.000000218 -0.000000628 -0.000000739 16 6 -0.000000150 0.000000357 -0.000000193 17 6 -0.000000270 0.000001553 0.000000158 18 6 0.000000058 -0.000001054 -0.000000515 19 6 -0.000000246 0.000000773 -0.000000246 20 6 -0.000000321 0.000001974 0.000000231 21 6 0.000000862 -0.000000569 0.000001784 22 6 0.000000082 -0.000001776 -0.000001108 23 6 -0.000000286 0.000001608 -0.000000073 24 6 -0.000000037 -0.000000983 -0.000000572 25 6 0.000000942 0.000000764 0.000002505 26 6 0.000000069 -0.000001589 -0.000000690 27 6 -0.000000018 -0.000000232 -0.000000220 28 6 0.000000161 -0.000001511 -0.000000499 29 6 -0.000000039 -0.000000072 -0.000000130 30 6 0.000000074 -0.000000723 -0.000000254 31 6 0.000000035 -0.000000677 -0.000000060 32 1 -0.000000235 -0.000000321 -0.000001023 33 1 0.000000282 -0.000000682 0.000000649 34 1 0.000000286 -0.000000830 0.000000351 35 1 -0.000000457 0.000001023 -0.000001132 36 1 -0.000000580 0.000001108 -0.000001312 37 1 -0.000000588 0.000000449 -0.000001890 38 1 0.000000072 0.000000857 0.000000858 39 1 -0.000000247 0.000001855 0.000000380 40 1 -0.000000206 0.000000466 -0.000000411 41 1 -0.000000397 0.000002609 0.000000344 42 1 0.000000519 -0.000000808 0.000001627 43 1 0.000000101 -0.000002342 -0.000001099 44 1 0.000000564 0.000000987 0.000002853 45 1 0.000000189 -0.000002202 -0.000000913 46 1 -0.000000104 0.000000302 -0.000000198 47 1 0.000000213 -0.000001998 -0.000000615 48 1 -0.000000058 0.000000491 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002853 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000066 Search for a local minimum. Step number 149 out of a maximum of 288 All quantities 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= -1.27D-11 DEPred=-2.71D-11 R= 4.69D-01 Trust test= 4.69D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-7.97699824D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44007 0.55993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 -0.00000 0.00000 2.84563 R21 2.06782 0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 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D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00235 -0.00000 -0.00000 0.00000 -0.00000 -0.00235 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13776 -0.00000 -0.00000 -0.00000 -0.00000 3.13776 D101 -3.13727 -0.00000 0.00000 0.00000 0.00000 -3.13727 D102 0.00978 0.00000 0.00001 0.00000 0.00001 0.00979 D103 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00347 D104 -3.13266 0.00000 0.00001 0.00000 0.00001 -3.13265 D105 3.13799 -0.00000 -0.00000 -0.00000 -0.00000 3.13799 D106 -0.00158 0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00277 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D108 3.14085 0.00000 -0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 -0.00000 0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13438 -0.00000 -0.00000 0.00000 -0.00000 3.13437 D112 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 -0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 -0.00000 0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.089053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595300 2.560096 2 9 0 -3.572668 -1.272263 1.666710 3 9 0 -6.950205 -1.307318 -1.571078 4 8 0 -0.926174 0.488295 -1.189487 5 7 0 -2.337248 2.045230 0.855973 6 7 0 1.552298 -0.731094 0.280553 7 7 0 -2.056188 2.825218 -0.211336 8 7 0 -3.813792 3.660735 0.926669 9 7 0 8.536340 1.812200 -1.368965 10 6 0 -1.598769 -0.113588 -0.111399 11 6 0 -0.842049 -1.436830 0.230529 12 6 0 -1.565814 0.843141 1.104100 13 6 0 -3.049142 -0.441382 -0.492668 14 6 0 -0.675951 -2.318591 -1.010147 15 6 0 0.497082 -1.198519 0.876666 16 6 0 -3.964459 -0.998948 0.401758 17 6 0 -3.519975 -0.193043 -1.784363 18 6 0 2.634597 -0.650794 1.128934 19 6 0 -5.275868 -1.299033 0.071118 20 6 0 -4.827796 -0.476985 -2.166573 21 6 0 -3.386780 2.555506 1.518551 22 6 0 2.388949 -1.078347 2.411133 23 6 0 -5.685239 -1.026159 -1.225830 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971906 3.777371 -0.126783 26 6 0 5.071602 -0.109656 1.399200 27 6 0 3.974881 0.359394 -0.700580 28 6 0 6.261743 0.388737 0.895846 29 6 0 5.160120 0.859856 -1.215759 30 6 0 6.313201 0.878169 -0.418291 31 6 0 7.538598 1.392807 -0.942212 32 1 0 -1.464040 -1.965965 0.958895 33 1 0 -0.528806 1.131598 1.293863 34 1 0 -1.974407 0.369031 1.996213 35 1 0 -0.042106 -1.822156 -1.746424 36 1 0 -1.646866 -2.529387 -1.465648 37 1 0 -0.212385 -3.269213 -0.733923 38 1 0 -1.187108 1.430091 -1.201672 39 1 0 -2.826933 0.228619 -2.503489 40 1 0 -5.949624 -1.729872 0.802055 41 1 0 -5.179903 -0.279688 -3.172799 42 1 0 -3.793325 2.101903 2.411752 43 1 0 3.058310 -1.114283 3.258707 44 1 0 -3.024276 4.579918 -0.849825 45 1 0 5.054322 -0.489616 2.415233 46 1 0 3.078624 0.343128 -1.310266 47 1 0 7.153823 0.399573 1.512871 48 1 0 5.198823 1.237923 -2.231888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610425 4.273331 6.297522 0.000000 5 N 5.076675 3.631710 6.197542 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129018 4.813278 7 N 5.930676 4.755642 6.548142 2.773972 1.351491 8 N 7.158654 4.994024 6.384150 4.783390 2.189757 9 N 9.352238 12.859134 15.798903 9.556365 11.101332 10 C 3.861742 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673146 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916995 14 C 3.916891 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231484 1.352149 3.591915 3.738332 3.481543 17 C 6.260152 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261436 9.979455 4.399056 5.662358 19 C 6.538939 2.333992 2.345268 4.868624 4.520572 20 C 7.406452 4.111189 2.355565 4.136317 4.658345 21 C 5.961502 3.835143 6.096329 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138956 5.874707 23 C 7.499629 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641536 11.139099 5.197339 6.619294 25 C 7.073809 5.392248 6.615657 4.016513 2.090195 26 C 4.702538 8.726204 12.441093 6.559891 7.734965 27 C 4.976474 8.076625 11.085721 4.927068 6.716240 28 C 6.077493 10.003440 13.546878 7.484964 8.757180 29 C 6.293999 9.440135 12.307838 6.097682 7.868145 30 C 6.766619 10.329666 13.491598 7.290769 8.821341 31 C 8.191203 11.720466 14.751663 8.516552 10.059396 32 H 2.768309 2.329923 6.077219 3.305788 4.106430 33 H 3.272550 3.896493 7.442484 2.595914 2.072904 34 H 3.416598 2.314489 6.347777 3.355846 2.059476 35 H 4.387107 4.941329 6.929476 2.535733 5.195846 36 H 4.784285 3.885967 5.443342 3.114814 5.176260 37 H 3.821656 4.587194 7.067395 3.851741 5.940212 38 H 5.206638 4.606651 6.390865 0.977350 2.436210 39 H 6.469804 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451323 42 H 5.869984 3.462481 6.119772 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183106 6.698335 44 H 8.006794 6.393881 7.112853 4.610724 3.131517 45 H 4.433281 8.694699 12.675487 7.051004 7.968189 46 H 4.908832 7.464019 10.167075 4.009249 6.076300 47 H 6.775795 10.857086 14.537807 8.520386 9.655057 48 H 7.117699 9.921651 12.430359 6.258126 8.184070 6 7 8 9 10 6 N 0.000000 7 N 5.090234 0.000000 8 N 6.964233 2.254399 0.000000 9 N 7.613546 10.703643 12.696960 0.000000 10 C 3.234836 2.975870 4.497713 10.392813 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588742 2.428883 3.608840 10.445509 1.547208 13 C 4.674940 3.425753 4.407558 11.835114 1.535057 14 C 3.025087 5.385344 7.024930 10.102400 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524586 4.317595 4.691575 12.934759 2.577534 17 C 5.502848 3.704995 4.720977 12.228994 2.548756 18 C 1.377523 5.990196 7.759634 6.865595 4.443917 19 C 6.854945 5.239806 5.241081 14.231328 3.867771 20 C 6.838027 4.733847 5.264700 13.582220 3.844791 21 C 6.060434 2.199029 1.324460 12.290282 3.602469 22 C 2.315154 6.471044 7.945849 7.773983 4.816203 23 C 7.398527 5.388164 5.486578 14.502761 4.332895 24 C 2.454675 6.708622 8.609472 5.395591 5.555434 25 C 6.400047 1.323738 1.353564 11.740726 4.126173 26 C 3.744737 7.874815 9.663817 4.833288 6.839281 27 C 2.832083 6.534023 8.614536 4.833662 5.624626 28 C 4.879701 8.737865 10.593552 3.511325 7.940688 29 C 4.217398 7.546298 9.641889 3.511309 6.917353 30 C 5.073885 8.595377 10.588087 2.592014 7.979789 31 C 6.468531 9.728612 11.726592 1.163399 9.297900 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971096 2.732558 4.162030 9.472632 2.161034 34 H 4.073256 3.303456 3.919512 11.130273 2.194551 35 H 2.800210 5.292552 7.171690 9.324202 2.831203 36 H 4.064201 5.514766 6.981143 11.070520 2.769908 37 H 3.253509 6.388646 7.984477 10.137270 3.502509 38 H 3.791049 1.918970 4.050318 9.732391 1.934193 39 H 5.277272 3.548286 4.951695 11.529043 2.710643 40 H 7.586064 6.077389 5.799651 15.069929 4.730404 41 H 7.579706 5.307381 5.847976 13.991609 4.714263 42 H 6.414325 3.228223 2.153102 12.899550 4.011330 43 H 3.359212 7.329322 8.687058 7.745222 5.835014 44 H 7.101383 2.103291 2.150387 11.898639 4.960478 45 H 4.108447 8.273231 9.903771 5.634089 7.126632 46 H 2.452413 5.808160 7.969680 5.652281 4.850142 47 H 5.845861 9.678892 11.457198 3.494545 8.916807 48 H 4.846291 7.696579 9.852601 3.494774 7.247780 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439587 22 C 3.914446 4.587003 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582795 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172394 6.711945 8.344800 6.612013 4.731268 27 C 5.224577 5.847238 7.072579 5.375656 4.124305 28 C 7.364727 7.843501 9.450379 7.687265 5.979220 29 C 6.587302 7.114789 8.343145 6.648648 5.509907 30 C 7.548363 8.024823 9.455169 7.708295 6.310055 31 C 8.922858 9.347719 10.754840 9.014317 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223274 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626444 43 H 4.948403 5.464097 7.199068 5.798118 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359035 6.879063 8.609550 6.922023 4.861910 46 H 4.573180 5.258326 6.231649 4.612121 3.718025 47 H 8.303659 8.740476 10.432157 8.663683 6.875381 48 H 7.050527 7.552814 8.594992 6.975272 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832945 4.530032 4.985245 22 C 6.664059 7.300776 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274905 9.174915 25 C 4.906907 4.337296 7.253850 5.578287 5.069972 26 C 9.134338 9.162818 2.510949 10.499931 10.528426 27 C 8.129783 7.592934 2.482733 9.429860 8.963024 28 C 10.331747 10.158938 3.780363 11.689534 11.537148 29 C 9.451426 8.762189 3.762700 10.734370 10.121742 30 C 10.479807 9.985240 4.273612 11.801960 11.358466 31 C 11.825695 11.203400 5.702208 13.133292 12.566737 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139902 4.491909 3.634727 5.471532 5.748345 34 H 2.893780 4.122798 4.799494 4.169900 5.117261 35 H 4.547220 3.840707 4.099330 5.565014 4.988872 36 H 3.346742 3.011415 5.347139 4.128568 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699275 4.790498 7.109230 4.386668 5.355544 43 H 7.582529 8.339969 2.220425 8.924874 9.593252 44 H 5.794320 4.888787 7.956047 6.362379 5.527999 45 H 9.254831 9.552127 2.745107 10.623693 10.892629 46 H 7.371378 6.637301 2.671093 8.625686 7.994832 47 H 11.260845 11.187177 4.655543 12.627792 12.564469 48 H 9.793131 8.846773 4.630079 11.020850 10.172427 21 22 23 24 25 21 C 0.000000 22 C 6.881905 0.000000 23 C 5.063878 8.855661 0.000000 24 C 7.827620 2.538461 9.809947 0.000000 25 C 2.090980 7.665362 5.625298 7.948195 0.000000 26 C 8.869135 3.026384 11.110373 1.403718 9.062871 27 C 7.996343 3.776908 9.773104 1.403218 7.763354 28 C 9.908413 4.409871 12.216130 2.425840 9.888827 29 C 9.132425 4.958867 11.008132 2.426748 8.707905 30 C 10.032669 5.218559 12.175432 2.803578 9.731576 31 C 11.259267 6.623474 13.446252 4.232193 10.808412 32 H 4.945082 4.212170 4.845078 5.688501 6.036411 33 H 3.200939 3.826936 6.131359 4.664275 3.871316 34 H 2.646437 4.615835 5.108658 6.064876 4.137499 35 H 6.403970 4.873248 5.722725 4.902776 6.523931 36 H 6.147266 5.781241 4.315746 6.398494 6.582058 37 H 7.005553 4.632301 5.935098 5.352402 7.591964 38 H 3.674878 5.668580 5.125127 5.630428 3.138569 39 H 4.680239 7.284715 3.372950 7.430686 4.273568 40 H 5.044403 8.517360 2.162736 9.989482 6.329239 41 H 5.767354 9.439579 2.145524 9.847001 5.532918 42 H 1.081130 6.952302 5.157141 8.219132 3.150568 43 H 7.618049 1.080610 9.826927 2.948440 8.470733 44 H 3.136696 8.482500 6.216929 8.509214 1.081487 45 H 9.018259 2.729622 11.352682 2.165551 9.438716 46 H 7.395828 4.042902 8.870591 2.147512 7.057165 47 H 10.758828 5.069038 13.205102 3.408739 10.799462 48 H 9.461205 5.900690 11.162483 3.409931 8.811418 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522890 8.394713 33 H 5.737280 4.985711 6.842648 6.223820 7.057533 34 H 7.087441 6.531985 8.309355 7.839589 8.647168 35 H 6.243205 4.689257 7.183881 5.876899 7.031758 36 H 7.694171 6.366665 8.754325 7.608184 8.721873 37 H 6.515638 5.540858 7.612561 6.793025 7.738455 38 H 6.950309 5.295622 7.808289 6.372807 7.561279 39 H 8.816590 7.037916 9.704903 8.114784 9.397447 40 H 11.155676 10.252744 12.394144 11.584674 12.596349 41 H 11.226105 9.504229 12.161905 10.585114 11.875158 42 H 9.192562 8.547981 10.311999 9.739903 10.566388 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622550 8.174552 10.336514 8.997617 10.053738 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252961 0.000000 34 H 10.008982 2.605515 1.778923 0.000000 35 H 8.273440 3.059628 4.266718 4.747886 0.000000 36 H 10.001517 2.495852 4.718874 4.526874 1.776025 37 H 9.047406 2.476030 4.855840 4.878031 1.774296 38 H 8.729642 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319927 4.529529 4.581903 3.540352 40 H 13.954416 4.494531 6.149403 4.651210 6.434441 41 H 13.020484 5.807070 6.601174 6.116757 5.550740 42 H 11.839104 4.907536 3.584446 2.546366 6.838151 43 H 6.633717 5.144526 4.666047 5.396513 5.930008 44 H 11.033609 6.968098 4.765887 5.189772 7.119255 45 H 4.581221 6.840289 5.920906 7.093369 6.713317 46 H 4.596591 5.578243 4.518488 6.038759 3.823303 47 H 2.676192 8.953782 7.720532 9.141069 8.206124 48 H 2.676153 8.052312 6.726661 8.371801 6.088275 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929039 6.135528 6.056555 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410176 7.181037 4.505611 5.348148 4.682227 43 H 6.816211 5.593055 6.662761 8.345200 9.357188 44 H 7.267649 8.338407 3.663386 4.659115 7.148414 45 H 8.007985 6.736583 7.464765 9.317932 11.190505 46 H 5.532246 4.920562 4.403380 6.025985 9.500974 47 H 9.741792 8.530481 8.831865 10.759919 13.294365 48 H 7.851319 7.199955 6.471351 8.093530 11.928977 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484701 7.616173 0.000000 44 H 5.801612 4.167719 9.289877 0.000000 45 H 11.662312 9.219373 2.255154 10.080899 0.000000 46 H 8.488828 8.010643 4.795829 7.443641 4.298394 47 H 13.211271 11.115124 4.702439 11.253947 2.452105 48 H 10.531211 10.157194 6.345179 8.983229 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709733452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3518 2981. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 3.67D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001581 -0.000001055 2 9 -0.000000043 -0.000000395 -0.000000412 3 9 -0.000000410 0.000001971 -0.000000074 4 8 -0.000000083 0.000000823 0.000000327 5 7 0.000000291 -0.000000066 0.000001405 6 7 -0.000000156 -0.000000420 -0.000000646 7 7 0.000000443 0.000000451 0.000001711 8 7 0.000000619 -0.000000016 0.000002546 9 7 0.000000110 -0.000000552 0.000000059 10 6 -0.000000083 0.000000307 0.000000048 11 6 -0.000000221 0.000000000 -0.000000801 12 6 0.000000257 -0.000000428 0.000000578 13 6 -0.000000158 0.000000754 -0.000000005 14 6 -0.000000483 0.000000686 -0.000001321 15 6 -0.000000053 -0.000000560 -0.000000818 16 6 -0.000000097 0.000000407 -0.000000246 17 6 -0.000000195 0.000001562 0.000000262 18 6 -0.000000038 -0.000001049 -0.000000770 19 6 -0.000000201 0.000000774 -0.000000221 20 6 -0.000000312 0.000001995 0.000000160 21 6 0.000000536 -0.000000331 0.000001761 22 6 0.000000068 -0.000001765 -0.000000874 23 6 -0.000000315 0.000001574 -0.000000023 24 6 0.000000072 -0.000000946 -0.000000543 25 6 0.000000617 0.000000515 0.000002353 26 6 0.000000139 -0.000001572 -0.000000660 27 6 -0.000000036 -0.000000217 -0.000000312 28 6 0.000000132 -0.000001461 -0.000000546 29 6 0.000000044 -0.000000108 -0.000000113 30 6 0.000000087 -0.000000735 -0.000000246 31 6 0.000000044 -0.000000652 -0.000000053 32 1 -0.000000212 -0.000000318 -0.000001029 33 1 0.000000292 -0.000000647 0.000000639 34 1 0.000000259 -0.000000821 0.000000347 35 1 -0.000000494 0.000000995 -0.000001089 36 1 -0.000000559 0.000001092 -0.000001327 37 1 -0.000000603 0.000000451 -0.000001907 38 1 0.000000081 0.000000870 0.000000876 39 1 -0.000000257 0.000001865 0.000000365 40 1 -0.000000204 0.000000465 -0.000000416 41 1 -0.000000407 0.000002615 0.000000321 42 1 0.000000585 -0.000000765 0.000001500 43 1 0.000000167 -0.000002332 -0.000001015 44 1 0.000000598 0.000000973 0.000002856 45 1 0.000000161 -0.000002162 -0.000000885 46 1 -0.000000114 0.000000266 -0.000000199 47 1 0.000000199 -0.000001973 -0.000000603 48 1 -0.000000068 0.000000461 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002856 RMS 0.000000895 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 0.000000016 Search for a local minimum. Step number 150 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 2.59D-11 DEPred=-3.09D-11 R=-8.39D-01 Trust test=-8.39D-01 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.40824800D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 -0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 -0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 -0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 0.00000 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2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D3 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D4 3.13417 -0.00000 0.00000 0.00000 0.00000 3.13417 D5 -2.80321 0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 -0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 -0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 -0.00000 0.00000 -0.00000 -0.00000 3.11056 D9 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 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 0.000010 0.000004 NO Predicted change in Energy=-9.861170D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595298 2.560095 2 9 0 -3.572668 -1.272267 1.666707 3 9 0 -6.950204 -1.307317 -1.571082 4 8 0 -0.926175 0.488300 -1.189485 5 7 0 -2.337251 2.045228 0.855978 6 7 0 1.552299 -0.731093 0.280552 7 7 0 -2.056193 2.825219 -0.211330 8 7 0 -3.813796 3.660731 0.926679 9 7 0 8.536344 1.812190 -1.368968 10 6 0 -1.598769 -0.113586 -0.111398 11 6 0 -0.842048 -1.436828 0.230527 12 6 0 -1.565816 0.843140 1.104103 13 6 0 -3.049142 -0.441380 -0.492669 14 6 0 -0.675950 -2.318587 -1.010151 15 6 0 0.497082 -1.198519 0.876664 16 6 0 -3.964459 -0.998949 0.401755 17 6 0 -3.519975 -0.193039 -1.784363 18 6 0 2.634598 -0.650792 1.128933 19 6 0 -5.275867 -1.299034 0.071115 20 6 0 -4.827796 -0.476981 -2.166574 21 6 0 -3.386782 2.555502 1.518559 22 6 0 2.388948 -1.078344 2.411132 23 6 0 -5.685238 -1.026158 -1.225832 24 6 0 3.909278 -0.131163 0.612458 25 6 0 -2.971912 3.777370 -0.126774 26 6 0 5.071598 -0.109639 1.399205 27 6 0 3.974888 0.359375 -0.700588 28 6 0 6.261740 0.388751 0.895851 29 6 0 5.160127 0.859835 -1.215767 30 6 0 6.313204 0.878164 -0.418293 31 6 0 7.538601 1.392800 -0.942215 32 1 0 -1.464038 -1.965965 0.958891 33 1 0 -0.528808 1.131598 1.293866 34 1 0 -1.974408 0.369028 1.996215 35 1 0 -0.042105 -1.822150 -1.746427 36 1 0 -1.646864 -2.529383 -1.465652 37 1 0 -0.212384 -3.269210 -0.733929 38 1 0 -1.187109 1.430095 -1.201668 39 1 0 -2.826933 0.228625 -2.503488 40 1 0 -5.949624 -1.729875 0.802051 41 1 0 -5.179902 -0.279682 -3.172800 42 1 0 -3.793327 2.101897 2.411758 43 1 0 3.058309 -1.114280 3.258707 44 1 0 -3.024283 4.579919 -0.849815 45 1 0 5.054314 -0.489584 2.415244 46 1 0 3.078634 0.343097 -1.310279 47 1 0 7.153817 0.399601 1.512881 48 1 0 5.198834 1.237887 -2.231901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610423 4.273331 6.297522 0.000000 5 N 5.076672 3.631709 6.197541 2.932419 0.000000 6 N 2.562273 5.336627 8.720845 3.129019 4.813281 7 N 5.930673 4.755640 6.548139 2.773971 1.351491 8 N 7.158650 4.994022 6.384150 4.783391 2.189757 9 N 9.352238 12.859136 15.798903 9.556368 11.101340 10 C 3.861741 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673142 2.969668 6.385352 2.407404 1.449722 13 C 5.018739 2.372205 4.138974 2.420093 2.916995 14 C 3.916893 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839986 3.023241 4.307640 16 C 5.231483 1.352148 3.591915 3.738331 3.481542 17 C 6.260151 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261436 9.979455 4.399056 5.662359 19 C 6.538939 2.333992 2.345268 4.868624 4.520571 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961497 3.835142 6.096329 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138955 5.874705 23 C 7.499629 3.590307 1.341039 4.994355 4.997636 24 C 3.978994 7.641537 11.139099 5.197339 6.619298 25 C 7.073806 5.392246 6.615654 4.016513 2.090194 26 C 4.702538 8.726202 12.441092 6.559888 7.734959 27 C 4.976474 8.076629 11.085723 4.927074 6.716256 28 C 6.077493 10.003439 13.546877 7.484963 8.757177 29 C 6.294000 9.440139 12.307840 6.097688 7.868161 30 C 6.766619 10.329668 13.491599 7.290771 8.821347 31 C 8.191203 11.720468 14.751664 8.516554 10.059404 32 H 2.768309 2.329923 6.077219 3.305788 4.106429 33 H 3.272546 3.896493 7.442484 2.595913 2.072904 34 H 3.416594 2.314489 6.347778 3.355846 2.059476 35 H 4.387108 4.941329 6.929476 2.535734 5.195847 36 H 4.784287 3.885967 5.443342 3.114815 5.176260 37 H 3.821659 4.587194 7.067395 3.851741 5.940212 38 H 5.206635 4.606650 6.390865 0.977350 2.436211 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225280 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869979 3.462480 6.119774 4.877828 2.131624 43 H 2.446470 6.821238 11.114605 6.183105 6.698333 44 H 8.006790 6.393879 7.112850 4.610725 3.131517 45 H 4.433281 8.694695 12.675486 7.050998 7.968175 46 H 4.908833 7.464025 10.167078 4.009261 6.076325 47 H 6.775795 10.857084 14.537806 8.520382 9.655049 48 H 7.117699 9.921657 12.430362 6.258135 8.184093 6 7 8 9 10 6 N 0.000000 7 N 5.090238 0.000000 8 N 6.964236 2.254399 0.000000 9 N 7.613546 10.703653 12.696971 0.000000 10 C 3.234837 2.975869 4.497713 10.392815 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588744 2.428883 3.608839 10.445514 1.547208 13 C 4.674940 3.425751 4.407558 11.835116 1.535057 14 C 3.025086 5.385344 7.024930 10.102397 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524586 4.317593 4.691574 12.934760 2.577534 17 C 5.502849 3.704993 4.720977 12.228995 2.548756 18 C 1.377523 5.990198 7.759635 6.865595 4.443918 19 C 6.854945 5.239804 5.241080 14.231329 3.867771 20 C 6.838027 4.733845 5.264701 13.582220 3.844791 21 C 6.060437 2.199030 1.324460 12.290291 3.602469 22 C 2.315154 6.471042 7.945847 7.773984 4.816202 23 C 7.398527 5.388162 5.486577 14.502762 4.332895 24 C 2.454675 6.708626 8.609476 5.395591 5.555435 25 C 6.400050 1.323738 1.353564 11.740738 4.126173 26 C 3.744737 7.874809 9.663810 4.833288 6.839279 27 C 2.832083 6.534041 8.614554 4.833662 5.624632 28 C 4.879701 8.737862 10.593547 3.511325 7.940686 29 C 4.217398 7.546317 9.641908 3.511309 6.917359 30 C 5.073885 8.595385 10.588095 2.592014 7.979791 31 C 6.468531 9.728622 11.726602 1.163399 9.297902 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971099 2.732558 4.162030 9.472638 2.161034 34 H 4.073258 3.303456 3.919512 11.130277 2.194551 35 H 2.800209 5.292553 7.171691 9.324199 2.831203 36 H 4.064200 5.514765 6.981143 11.070517 2.769908 37 H 3.253507 6.388646 7.984477 10.137265 3.502509 38 H 3.791051 1.918970 4.050319 9.732396 1.934193 39 H 5.277273 3.548285 4.951696 11.529045 2.710643 40 H 7.586064 6.077387 5.799649 15.069931 4.730404 41 H 7.579706 5.307379 5.847976 13.991610 4.714263 42 H 6.414327 3.228223 2.153102 12.899558 4.011330 43 H 3.359212 7.329320 8.687055 7.745222 5.835013 44 H 7.101386 2.103291 2.150387 11.898653 4.960478 45 H 4.108448 8.273217 9.903753 5.634089 7.126627 46 H 2.452412 5.808189 7.969710 5.652281 4.850152 47 H 5.845862 9.678884 11.457187 3.494545 8.916804 48 H 4.846290 7.696606 9.852630 3.494774 7.247788 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439587 22 C 3.914446 4.587001 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177824 6.532327 24 C 4.942240 5.582798 7.052457 5.333104 3.584987 25 C 5.643744 3.478775 4.235292 6.573621 6.148193 26 C 6.172395 6.711940 8.344799 6.612016 4.731269 27 C 5.224576 5.847250 7.072584 5.375649 4.124304 28 C 7.364727 7.843499 9.450378 7.687267 5.979220 29 C 6.587301 7.114800 8.343149 6.648642 5.509907 30 C 7.548363 8.024828 9.455171 7.708293 6.310055 31 C 8.922858 9.347724 10.754842 9.014314 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767853 1.089768 2.829551 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931636 6.400639 5.626443 43 H 4.948403 5.464095 7.199068 5.798119 3.498729 44 H 6.490804 4.461888 5.034046 7.289017 6.983630 45 H 6.359037 6.879052 8.609546 6.922030 4.861911 46 H 4.573179 5.258345 6.231656 4.612108 3.718024 47 H 8.303659 8.740470 10.432155 8.663687 6.875381 48 H 7.050526 7.552830 8.594998 6.975262 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770289 4.299013 6.832946 4.530031 4.985246 22 C 6.664058 7.300775 1.373746 8.017093 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924215 7.806560 1.470228 9.274905 9.174915 25 C 4.906905 4.337295 7.253852 5.578284 5.069970 26 C 9.134336 9.162816 2.510949 10.499930 10.528425 27 C 8.129786 7.592938 2.482733 9.429863 8.963027 28 C 10.331747 10.158936 3.780363 11.689534 11.537147 29 C 9.451429 8.762193 3.762700 10.734373 10.121744 30 C 10.479808 9.985241 4.273612 11.801961 11.358467 31 C 11.825696 11.203402 5.702208 13.133294 12.566738 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139902 4.491908 3.634728 5.471532 5.748345 34 H 2.893780 4.122798 4.799494 4.169901 5.117262 35 H 4.547220 3.840706 4.099330 5.565014 4.988872 36 H 3.346742 3.011415 5.347139 4.128568 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699276 4.790500 7.109230 4.386669 5.355546 43 H 7.582528 8.339968 2.220426 8.924873 9.593252 44 H 5.794318 4.888785 7.956049 6.362376 5.527997 45 H 9.254828 9.552124 2.745107 10.623690 10.892626 46 H 7.371384 6.637307 2.671093 8.625690 7.994836 47 H 11.260843 11.187174 4.655543 12.627790 12.564467 48 H 9.793137 8.846778 4.630079 11.020854 10.172431 21 22 23 24 25 21 C 0.000000 22 C 6.881903 0.000000 23 C 5.063879 8.855660 0.000000 24 C 7.827623 2.538461 9.809948 0.000000 25 C 2.090980 7.665360 5.625296 7.948199 0.000000 26 C 8.869128 3.026384 11.110372 1.403718 9.062864 27 C 7.996360 3.776909 9.773107 1.403218 7.763374 28 C 9.908409 4.409871 12.216129 2.425840 9.888824 29 C 9.132441 4.958868 11.008134 2.426748 8.707926 30 C 10.032676 5.218559 12.175433 2.803578 9.731585 31 C 11.259275 6.623474 13.446253 4.232192 10.808422 32 H 4.945082 4.212170 4.845078 5.688501 6.036410 33 H 3.200939 3.826934 6.131359 4.664278 3.871316 34 H 2.646437 4.615833 5.108659 6.064877 4.137499 35 H 6.403970 4.873249 5.722725 4.902775 6.523931 36 H 6.147266 5.781241 4.315746 6.398494 6.582058 37 H 7.005553 4.632302 5.935098 5.352400 7.591964 38 H 3.674879 5.668578 5.125127 5.630430 3.138569 39 H 4.680240 7.284714 3.372950 7.430686 4.273568 40 H 5.044403 8.517360 2.162736 9.989483 6.329237 41 H 5.767355 9.439578 2.145524 9.847001 5.532917 42 H 1.081130 6.952298 5.157143 8.219134 3.150568 43 H 7.618046 1.080610 9.826926 2.948441 8.470731 44 H 3.136696 8.482499 6.216926 8.509219 1.081487 45 H 9.018242 2.729621 11.352680 2.165551 9.438700 46 H 7.395855 4.042902 8.870595 2.147512 7.057197 47 H 10.758818 5.069038 13.205100 3.408739 10.799452 48 H 9.461230 5.900691 11.162487 3.409931 8.811449 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076901 7.522889 8.394713 33 H 5.737274 4.985724 6.842644 6.223833 7.057538 34 H 7.087436 6.531995 8.309352 7.839599 8.647171 35 H 6.243208 4.689249 7.183883 5.876892 7.031755 36 H 7.694174 6.366659 8.754327 7.608178 8.721871 37 H 6.515644 5.540847 7.612565 6.793015 7.738451 38 H 6.950305 5.295634 7.808287 6.372818 7.561283 39 H 8.816588 7.037919 9.704902 8.114787 9.397448 40 H 11.155675 10.252747 12.394143 11.584677 12.596351 41 H 11.226103 9.504231 12.161904 10.585116 11.875159 42 H 9.192554 8.547996 10.311994 9.739918 10.566393 43 H 2.918970 4.322938 4.254899 5.323128 5.299482 44 H 9.622544 8.174573 10.336512 8.997640 10.053749 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375642 3.252962 0.000000 34 H 10.008987 2.605515 1.778923 0.000000 35 H 8.273437 3.059628 4.266719 4.747886 0.000000 36 H 10.001514 2.495852 4.718874 4.526874 1.776025 37 H 9.047402 2.476030 4.855840 4.878031 1.774296 38 H 8.729646 4.034592 2.598106 3.460081 3.490687 39 H 10.546903 4.319928 4.529529 4.581903 3.540351 40 H 13.954418 4.494531 6.149403 4.651211 6.434441 41 H 13.020485 5.807070 6.601173 6.116758 5.550740 42 H 11.839111 4.907536 3.584445 2.546366 6.838151 43 H 6.633718 5.144526 4.666045 5.396511 5.930009 44 H 11.033621 6.968097 4.765888 5.189772 7.119255 45 H 4.581221 6.840291 5.920892 7.093358 6.713324 46 H 4.596591 5.578241 4.518511 6.038775 3.823288 47 H 2.676191 8.953783 7.720525 9.141063 8.206129 48 H 2.676153 8.052310 6.726680 8.371815 6.088264 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929039 6.135528 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410177 7.181037 4.505612 5.348150 4.682227 43 H 6.816212 5.593057 6.662760 8.345199 9.357188 44 H 7.267648 8.338407 3.663386 4.659114 7.148411 45 H 8.007992 6.736595 7.464756 9.317929 11.190503 46 H 5.532234 4.920542 4.403400 6.025991 9.500978 47 H 9.741796 8.530488 8.831860 10.759917 13.294363 48 H 7.851309 7.199939 6.471368 8.093535 11.928982 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484701 7.616169 0.000000 44 H 5.801610 4.167719 9.289875 0.000000 45 H 11.662310 9.219356 2.255152 10.080883 0.000000 46 H 8.488831 8.010667 4.795830 7.443674 4.298394 47 H 13.211270 11.115113 4.702438 11.253938 2.452105 48 H 10.531214 10.157217 6.345181 8.983262 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709236060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2025 888. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 2612 2126. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001562 -0.000001042 2 9 -0.000000039 -0.000000402 -0.000000392 3 9 -0.000000376 0.000001977 -0.000000063 4 8 -0.000000056 0.000000813 0.000000297 5 7 0.000000456 -0.000000124 0.000001325 6 7 -0.000000054 -0.000000366 -0.000000672 7 7 0.000000283 0.000000393 0.000001845 8 7 0.000000558 0.000000118 0.000002385 9 7 0.000000168 -0.000000518 0.000000036 10 6 -0.000000026 0.000000318 0.000000056 11 6 -0.000000231 -0.000000004 -0.000000827 12 6 0.000000205 -0.000000335 0.000000611 13 6 -0.000000123 0.000000745 0.000000001 14 6 -0.000000492 0.000000682 -0.000001319 15 6 -0.000000155 -0.000000595 -0.000000771 16 6 -0.000000145 0.000000378 -0.000000202 17 6 -0.000000258 0.000001559 0.000000176 18 6 0.000000026 -0.000001059 -0.000000641 19 6 -0.000000228 0.000000777 -0.000000250 20 6 -0.000000326 0.000001981 0.000000195 21 6 0.000000631 -0.000000398 0.000001732 22 6 0.000000065 -0.000001754 -0.000000979 23 6 -0.000000299 0.000001589 -0.000000049 24 6 0.000000007 -0.000000965 -0.000000565 25 6 0.000000656 0.000000573 0.000002394 26 6 0.000000136 -0.000001590 -0.000000663 27 6 -0.000000024 -0.000000200 -0.000000296 28 6 0.000000157 -0.000001464 -0.000000597 29 6 0.000000055 -0.000000089 -0.000000077 30 6 0.000000141 -0.000000707 -0.000000272 31 6 -0.000000090 -0.000000716 0.000000002 32 1 -0.000000227 -0.000000323 -0.000001022 33 1 0.000000296 -0.000000668 0.000000639 34 1 0.000000259 -0.000000835 0.000000361 35 1 -0.000000480 0.000001008 -0.000001106 36 1 -0.000000573 0.000001095 -0.000001328 37 1 -0.000000600 0.000000451 -0.000001901 38 1 0.000000076 0.000000861 0.000000872 39 1 -0.000000249 0.000001864 0.000000370 40 1 -0.000000199 0.000000468 -0.000000413 41 1 -0.000000397 0.000002611 0.000000337 42 1 0.000000550 -0.000000794 0.000001568 43 1 0.000000144 -0.000002332 -0.000001049 44 1 0.000000589 0.000000961 0.000002876 45 1 0.000000167 -0.000002185 -0.000000888 46 1 -0.000000115 0.000000285 -0.000000193 47 1 0.000000193 -0.000001995 -0.000000605 48 1 -0.000000081 0.000000476 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002876 RMS 0.000000897 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 0.000000030 Search for a local minimum. Step number 151 out of a maximum of 288 All quantities 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 Trust test= 0.00D+00 RLast= 3.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.95922825D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 -0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 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 0.000041 0.000004 NO Predicted change in Energy=-1.475861D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595305 2.560100 2 9 0 -3.572669 -1.272252 1.666717 3 9 0 -6.950207 -1.307324 -1.571069 4 8 0 -0.926174 0.488283 -1.189493 5 7 0 -2.337242 2.045234 0.855958 6 7 0 1.552296 -0.731093 0.280558 7 7 0 -2.056180 2.825216 -0.211355 8 7 0 -3.813784 3.660742 0.926643 9 7 0 8.536332 1.812220 -1.368956 10 6 0 -1.598768 -0.113591 -0.111400 11 6 0 -0.842050 -1.436832 0.230536 12 6 0 -1.565811 0.843145 1.104093 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675954 -2.318601 -1.010135 15 6 0 0.497081 -1.198520 0.876671 16 6 0 -3.964460 -0.998944 0.401763 17 6 0 -3.519976 -0.193055 -1.784363 18 6 0 2.634597 -0.650796 1.128937 19 6 0 -5.275869 -1.299030 0.071127 20 6 0 -4.827797 -0.476997 -2.166571 21 6 0 -3.386773 2.555516 1.518533 22 6 0 2.388950 -1.078352 2.411135 23 6 0 -5.685240 -1.026164 -1.225823 24 6 0 3.909275 -0.131162 0.612461 25 6 0 -2.971895 3.777372 -0.126807 26 6 0 5.071614 -0.109707 1.399183 27 6 0 3.974864 0.359449 -0.700558 28 6 0 6.261754 0.388691 0.895831 29 6 0 5.160101 0.859917 -1.215735 30 6 0 6.313196 0.878180 -0.418286 31 6 0 7.538591 1.392823 -0.942205 32 1 0 -1.464042 -1.965962 0.958904 33 1 0 -0.528802 1.131601 1.293854 34 1 0 -1.974405 0.369042 1.996209 35 1 0 -0.042108 -1.822171 -1.746415 36 1 0 -1.646869 -2.529399 -1.465635 37 1 0 -0.212389 -3.269222 -0.733905 38 1 0 -1.187105 1.430079 -1.201684 39 1 0 -2.826933 0.228601 -2.503491 40 1 0 -5.949626 -1.729863 0.802066 41 1 0 -5.179904 -0.279706 -3.172797 42 1 0 -3.793321 2.101919 2.411735 43 1 0 3.058313 -1.114286 3.258709 44 1 0 -3.024263 4.579915 -0.849854 45 1 0 5.054346 -0.489716 2.415199 46 1 0 3.078597 0.343222 -1.310230 47 1 0 7.153845 0.399486 1.512841 48 1 0 5.198793 1.238028 -2.231848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610430 4.273331 6.297522 0.000000 5 N 5.076685 3.631711 6.197544 2.932419 0.000000 6 N 2.562273 5.336624 8.720844 3.129016 4.813271 7 N 5.930686 4.755644 6.548145 2.773972 1.351491 8 N 7.158665 4.994024 6.384152 4.783390 2.189757 9 N 9.352237 12.859129 15.798901 9.556360 11.101313 10 C 3.861747 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369626 2.393664 3.840773 12 C 3.673155 2.969669 6.385353 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916997 14 C 3.916887 4.080606 6.379936 2.823717 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481545 17 C 6.260155 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261435 9.979455 4.399057 5.662356 19 C 6.538941 2.333991 2.345268 4.868624 4.520574 20 C 7.406454 4.111189 2.355565 4.136316 4.658347 21 C 5.961512 3.835144 6.096329 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138960 5.874713 23 C 7.499631 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641534 11.139099 5.197338 6.619288 25 C 7.073819 5.392250 6.615662 4.016513 2.090195 26 C 4.702538 8.726209 12.441096 6.559901 7.734986 27 C 4.976473 8.076615 11.085716 4.927051 6.716197 28 C 6.077493 10.003443 13.546881 7.484971 8.757194 29 C 6.293999 9.440125 12.307833 6.097667 7.868103 30 C 6.766618 10.329663 13.491597 7.290765 8.821326 31 C 8.191202 11.720461 14.751662 8.516547 10.059379 32 H 2.768308 2.329923 6.077218 3.305787 4.106430 33 H 3.272561 3.896494 7.442484 2.595915 2.072904 34 H 3.416607 2.314489 6.347778 3.355846 2.059477 35 H 4.387104 4.941331 6.929477 2.535732 5.195846 36 H 4.784282 3.885969 5.443342 3.114813 5.176261 37 H 3.821648 4.587195 7.067395 3.851739 5.940212 38 H 5.206645 4.606652 6.390866 0.977350 2.436211 39 H 6.469806 4.494366 4.497763 2.325277 3.850436 40 H 6.940891 2.570399 2.609880 5.841366 5.225283 41 H 8.361934 5.195118 2.599135 4.755788 5.451325 42 H 5.869995 3.462480 6.119771 4.877827 2.131624 43 H 2.446471 6.821240 11.114607 6.183111 6.698342 44 H 8.006804 6.393883 7.112859 4.610725 3.131518 45 H 4.433281 8.694710 12.675493 7.051022 7.968236 46 H 4.908832 7.464001 10.167067 4.009215 6.076226 47 H 6.775795 10.857094 14.537812 8.520399 9.655087 48 H 7.117698 9.921636 12.430351 6.258102 8.184005 6 7 8 9 10 6 N 0.000000 7 N 5.090227 0.000000 8 N 6.964226 2.254399 0.000000 9 N 7.613547 10.703621 12.696935 0.000000 10 C 3.234833 2.975871 4.497713 10.392807 0.000000 11 C 2.496691 4.453587 5.941467 10.053296 1.562212 12 C 3.588736 2.428883 3.608840 10.445495 1.547209 13 C 4.674938 3.425755 4.407558 11.835110 1.535057 14 C 3.025090 5.385344 7.024930 10.102408 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524584 4.317598 4.691576 12.934755 2.577534 17 C 5.502847 3.704998 4.720977 12.228992 2.548756 18 C 1.377523 5.990194 7.759632 6.865595 4.443917 19 C 6.854944 5.239809 5.241082 14.231325 3.867771 20 C 6.838026 4.733851 5.264701 13.582218 3.844791 21 C 6.060428 2.199029 1.324460 12.290261 3.602469 22 C 2.315154 6.471050 7.945857 7.773982 4.816206 23 C 7.398526 5.388168 5.486579 14.502759 4.332896 24 C 2.454675 6.708614 8.609465 5.395591 5.555432 25 C 6.400039 1.323738 1.353564 11.740700 4.126174 26 C 3.744735 7.874837 9.663844 4.833288 6.839289 27 C 2.832085 6.533974 8.614485 4.833662 5.624611 28 C 4.879700 8.737879 10.593570 3.511325 7.940693 29 C 4.217400 7.546250 9.641837 3.511309 6.917339 30 C 5.073885 8.595361 10.588069 2.592014 7.979785 31 C 6.468531 9.728593 11.726570 1.163399 9.297895 32 H 3.329166 4.967446 6.097715 10.940798 2.143590 33 H 2.971088 2.732557 4.162031 9.472616 2.161034 34 H 4.073251 3.303456 3.919512 11.130260 2.194551 35 H 2.800213 5.292552 7.171689 9.324210 2.831203 36 H 4.064203 5.514767 6.981143 11.070527 2.769908 37 H 3.253514 6.388647 7.984477 10.137281 3.502508 38 H 3.791045 1.918971 4.050318 9.732380 1.934193 39 H 5.277271 3.548289 4.951696 11.529041 2.710643 40 H 7.586063 6.077392 5.799652 15.069926 4.730404 41 H 7.579705 5.307385 5.847977 13.991609 4.714263 42 H 6.414319 3.228223 2.153102 12.899530 4.011329 43 H 3.359212 7.329328 8.687067 7.745219 5.835017 44 H 7.101375 2.103291 2.150387 11.898611 4.960479 45 H 4.108444 8.273279 9.903829 5.634089 7.126647 46 H 2.452418 5.808076 7.969595 5.652280 4.850115 47 H 5.845860 9.678924 11.457237 3.494545 8.916818 48 H 4.846293 7.696504 9.852519 3.494774 7.247758 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922276 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439586 22 C 3.914446 4.587008 6.197632 4.757829 2.438891 23 C 5.074064 5.088470 2.797945 5.177825 6.532326 24 C 4.942240 5.582790 7.052455 5.333107 3.584987 25 C 5.643745 3.478775 4.235296 6.573622 6.148192 26 C 6.172392 6.711961 8.344806 6.612001 4.731267 27 C 5.224579 5.847205 7.072569 5.375677 4.124306 28 C 7.364726 7.843511 9.450383 7.687257 5.979219 29 C 6.587304 7.114758 8.343135 6.648668 5.509908 30 C 7.548364 8.024813 9.455166 7.708301 6.310055 31 C 8.922859 9.347706 10.754836 9.014323 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151375 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133505 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396273 7.033532 42 H 5.098077 2.873367 3.931634 6.400638 5.626444 43 H 4.948404 5.464103 7.199071 5.798116 3.498729 44 H 6.490804 4.461888 5.034050 7.289017 6.983629 45 H 6.359031 6.879099 8.609562 6.921999 4.861907 46 H 4.573185 5.258270 6.231630 4.612159 3.718028 47 H 8.303656 8.740498 10.432165 8.663668 6.875379 48 H 7.050531 7.552767 8.594976 6.975302 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832944 4.530032 4.985245 22 C 6.664060 7.300778 1.373746 8.017094 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806559 1.470228 9.274904 9.174915 25 C 4.906910 4.337300 7.253848 5.578290 5.069976 26 C 9.134343 9.162823 2.510949 10.499935 10.528430 27 C 8.129773 7.592926 2.482733 9.429853 8.963018 28 C 10.331751 10.158942 3.780362 11.689537 11.537151 29 C 9.451417 8.762181 3.762700 10.734363 10.121736 30 C 10.479804 9.985238 4.273612 11.801957 11.358465 31 C 11.825691 11.203398 5.702207 13.133289 12.566736 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471533 5.748346 34 H 2.893780 4.122798 4.799492 4.169901 5.117262 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492592 5.581312 38 H 4.023046 2.901098 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699274 4.790497 7.109229 4.386667 5.355542 43 H 7.582531 8.339971 2.220425 8.924875 9.593254 44 H 5.794324 4.888791 7.956044 6.362384 5.528005 45 H 9.254842 9.552137 2.745106 10.623701 10.892637 46 H 7.371362 6.637285 2.671093 8.625673 7.994820 47 H 11.260852 11.187185 4.655543 12.627798 12.564475 48 H 9.793117 8.846760 4.630079 11.020839 10.172417 21 22 23 24 25 21 C 0.000000 22 C 6.881913 0.000000 23 C 5.063879 8.855662 0.000000 24 C 7.827614 2.538461 9.809947 0.000000 25 C 2.090980 7.665368 5.625302 7.948186 0.000000 26 C 8.869159 3.026385 11.110377 1.403718 9.062896 27 C 7.996298 3.776907 9.773098 1.403218 7.763302 28 C 9.908429 4.409872 12.216133 2.425840 9.888843 29 C 9.132379 4.958866 11.008126 2.426748 8.707851 30 C 10.032653 5.218557 12.175431 2.803577 9.731557 31 C 11.259248 6.623473 13.446250 4.232192 10.808389 32 H 4.945083 4.212170 4.845077 5.688501 6.036412 33 H 3.200939 3.826943 6.131360 4.664269 3.871316 34 H 2.646437 4.615840 5.108659 6.064870 4.137499 35 H 6.403969 4.873246 5.722726 4.902778 6.523930 36 H 6.147266 5.781238 4.315747 6.398497 6.582059 37 H 7.005553 4.632295 5.935099 5.352405 7.591965 38 H 3.674878 5.668585 5.125128 5.630425 3.138569 39 H 4.680238 7.284718 3.372950 7.430686 4.273571 40 H 5.044404 8.517360 2.162736 9.989481 6.329243 41 H 5.767355 9.439581 2.145524 9.847001 5.532923 42 H 1.081130 6.952309 5.157139 8.219126 3.150568 43 H 7.618057 1.080610 9.826928 2.948439 8.470740 44 H 3.136696 8.482506 6.216934 8.509205 1.081487 45 H 9.018312 2.729624 11.352689 2.165551 9.438770 46 H 7.395752 4.042900 8.870580 2.147512 7.057076 47 H 10.758863 5.069039 13.205108 3.408739 10.799498 48 H 9.461135 5.900688 11.162474 3.409931 8.811334 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143537 8.076898 7.522893 8.394714 33 H 5.737299 4.985670 6.842660 6.223783 7.057520 34 H 7.087455 6.531956 8.309364 7.839561 8.647157 35 H 6.243194 4.689280 7.183874 5.876921 7.031764 36 H 7.694160 6.366684 8.754318 7.608203 8.721879 37 H 6.515619 5.540890 7.612549 6.793056 7.738464 38 H 6.950325 5.295593 7.808300 6.372778 7.561271 39 H 8.816596 7.037907 9.704908 8.114776 9.397446 40 H 11.155680 10.252737 12.394146 11.584668 12.596347 41 H 11.226109 9.504224 12.161908 10.585109 11.875158 42 H 9.192585 8.547940 10.312014 9.739860 10.566373 43 H 2.918972 4.322933 4.254899 5.323123 5.299479 44 H 9.622575 8.174497 10.336532 8.997559 10.053718 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375621 3.252962 0.000000 34 H 10.008970 2.605516 1.778923 0.000000 35 H 8.273447 3.059628 4.266717 4.747886 0.000000 36 H 10.001523 2.495851 4.718873 4.526875 1.776026 37 H 9.047417 2.476030 4.855839 4.878031 1.774296 38 H 8.729632 4.034592 2.598107 3.460081 3.490686 39 H 10.546900 4.319926 4.529530 4.581903 3.540351 40 H 13.954413 4.494531 6.149403 4.651211 6.434442 41 H 13.020484 5.807068 6.601174 6.116758 5.550740 42 H 11.839086 4.907536 3.584447 2.546366 6.838150 43 H 6.633714 5.144525 4.666054 5.396518 5.930006 44 H 11.033584 6.968099 4.765887 5.189772 7.119254 45 H 4.581221 6.840284 5.920949 7.093402 6.713294 46 H 4.596591 5.578249 4.518420 6.038711 3.823347 47 H 2.676191 8.953779 7.720558 9.141089 8.206110 48 H 2.676153 8.052317 6.726607 8.371760 6.088309 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822066 0.000000 39 H 3.174313 4.711904 2.413978 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410176 7.181036 4.505611 5.348147 4.682226 43 H 6.816208 5.593050 6.662767 8.345203 9.357189 44 H 7.267650 8.338407 3.663386 4.659119 7.148419 45 H 8.007962 6.736544 7.464795 9.317942 11.190513 46 H 5.532281 4.920620 4.403323 6.025968 9.500962 47 H 9.741778 8.530457 8.831886 10.759928 13.294370 48 H 7.851348 7.200002 6.471306 8.093516 11.928967 41 42 43 44 45 41 H 0.000000 42 H 6.227500 0.000000 43 H 10.484703 7.616181 0.000000 44 H 5.801618 4.167719 9.289884 0.000000 45 H 11.662319 9.219425 2.255160 10.080955 0.000000 46 H 8.488818 8.010574 4.795825 7.443548 4.298394 47 H 13.211278 11.115157 4.702440 11.253986 2.452106 48 H 10.531203 10.157129 6.345175 8.983138 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710680816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1485 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2025 888. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001617 -0.000001121 2 9 0.000000001 -0.000000378 -0.000000420 3 9 -0.000000384 0.000001980 -0.000000062 4 8 -0.000000099 0.000000925 0.000000330 5 7 0.000000330 -0.000000140 0.000001256 6 7 -0.000000086 -0.000000442 -0.000000659 7 7 0.000000596 0.000000539 0.000001813 8 7 0.000000798 0.000000163 0.000002577 9 7 0.000000113 -0.000000556 0.000000056 10 6 -0.000000094 0.000000370 0.000000047 11 6 -0.000000192 0.000000013 -0.000000746 12 6 0.000000227 -0.000000440 0.000000511 13 6 -0.000000141 0.000000770 0.000000050 14 6 -0.000000464 0.000000671 -0.000001296 15 6 -0.000000137 -0.000000599 -0.000000773 16 6 -0.000000130 0.000000388 -0.000000198 17 6 -0.000000252 0.000001577 0.000000197 18 6 0.000000015 -0.000001078 -0.000000737 19 6 -0.000000207 0.000000784 -0.000000257 20 6 -0.000000329 0.000001983 0.000000170 21 6 0.000000449 -0.000000339 0.000001750 22 6 0.000000069 -0.000001693 -0.000000903 23 6 -0.000000313 0.000001574 -0.000000045 24 6 0.000000022 -0.000000944 -0.000000558 25 6 0.000000366 0.000000305 0.000002288 26 6 0.000000094 -0.000001596 -0.000000669 27 6 -0.000000045 -0.000000220 -0.000000282 28 6 0.000000133 -0.000001481 -0.000000473 29 6 -0.000000057 -0.000000134 -0.000000147 30 6 0.000000081 -0.000000749 -0.000000235 31 6 0.000000153 -0.000000598 -0.000000091 32 1 -0.000000216 -0.000000323 -0.000001024 33 1 0.000000302 -0.000000655 0.000000625 34 1 0.000000238 -0.000000847 0.000000367 35 1 -0.000000501 0.000000999 -0.000001081 36 1 -0.000000564 0.000001081 -0.000001344 37 1 -0.000000611 0.000000447 -0.000001913 38 1 0.000000094 0.000000856 0.000000890 39 1 -0.000000248 0.000001873 0.000000366 40 1 -0.000000194 0.000000466 -0.000000412 41 1 -0.000000396 0.000002615 0.000000331 42 1 0.000000559 -0.000000787 0.000001540 43 1 0.000000166 -0.000002327 -0.000001014 44 1 0.000000615 0.000000946 0.000002885 45 1 0.000000157 -0.000002136 -0.000000871 46 1 -0.000000095 0.000000257 -0.000000199 47 1 0.000000212 -0.000001961 -0.000000594 48 1 -0.000000063 0.000000459 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002885 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000034 Search for a local minimum. Step number 152 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 1.27D-11 DEPred=-1.48D-11 R=-8.63D-01 Trust test=-8.63D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.36402926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 -0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 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0.00000 -0.00001 -0.00001 0.00979 D103 0.00348 0.00000 0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 0.00000 -0.00001 -0.00001 -3.13266 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14085 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 0.00000 0.00000 0.00000 0.00000 3.13437 D112 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.192190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595300 2.560095 2 9 0 -3.572667 -1.272264 1.666709 3 9 0 -6.950205 -1.307317 -1.571078 4 8 0 -0.926175 0.488297 -1.189487 5 7 0 -2.337248 2.045228 0.855975 6 7 0 1.552299 -0.731095 0.280552 7 7 0 -2.056191 2.825217 -0.211335 8 7 0 -3.813792 3.660734 0.926675 9 7 0 8.536342 1.812196 -1.368964 10 6 0 -1.598768 -0.113587 -0.111400 11 6 0 -0.842049 -1.436830 0.230527 12 6 0 -1.565814 0.843140 1.104101 13 6 0 -3.049142 -0.441381 -0.492668 14 6 0 -0.675951 -2.318590 -1.010150 15 6 0 0.497082 -1.198520 0.876664 16 6 0 -3.964458 -0.998948 0.401757 17 6 0 -3.519976 -0.193041 -1.784363 18 6 0 2.634597 -0.650794 1.128933 19 6 0 -5.275867 -1.299033 0.071118 20 6 0 -4.827797 -0.476983 -2.166573 21 6 0 -3.386778 2.555505 1.518556 22 6 0 2.388948 -1.078346 2.411132 23 6 0 -5.685239 -1.026158 -1.225830 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971909 3.777369 -0.126780 26 6 0 5.071600 -0.109648 1.399203 27 6 0 3.974884 0.359385 -0.700584 28 6 0 6.261741 0.388745 0.895850 29 6 0 5.160123 0.859846 -1.215762 30 6 0 6.313202 0.878168 -0.418291 31 6 0 7.538599 1.392805 -0.942212 32 1 0 -1.464039 -1.965965 0.958892 33 1 0 -0.528806 1.131597 1.293863 34 1 0 -1.974406 0.369029 1.996213 35 1 0 -0.042105 -1.822155 -1.746426 36 1 0 -1.646866 -2.529386 -1.465651 37 1 0 -0.212385 -3.269213 -0.733927 38 1 0 -1.187109 1.430092 -1.201671 39 1 0 -2.826933 0.228621 -2.503489 40 1 0 -5.949624 -1.729872 0.802054 41 1 0 -5.179903 -0.279685 -3.172799 42 1 0 -3.793321 2.101902 2.411758 43 1 0 3.058308 -1.114281 3.258707 44 1 0 -3.024281 4.579917 -0.849822 45 1 0 5.054317 -0.489600 2.415239 46 1 0 3.078629 0.343113 -1.310272 47 1 0 7.153819 0.399587 1.512877 48 1 0 5.198829 1.237907 -2.231893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439092 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076673 3.631708 6.197541 2.932418 0.000000 6 N 2.562273 5.336626 8.720845 3.129019 4.813279 7 N 5.930675 4.755639 6.548138 2.773970 1.351490 8 N 7.158651 4.994022 6.384152 4.783391 2.189757 9 N 9.352238 12.859133 15.798903 9.556366 11.101334 10 C 3.861741 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673144 2.969667 6.385352 2.407404 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916892 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231483 1.352149 3.591915 3.738331 3.481542 17 C 6.260151 3.616268 3.612973 2.746981 3.657879 18 C 2.537916 6.261435 9.979455 4.399056 5.662357 19 C 6.538938 2.333992 2.345268 4.868624 4.520571 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961498 3.835143 6.096331 4.202548 1.341979 22 C 1.712090 6.011042 10.155304 5.138956 5.874705 23 C 7.499628 3.590308 1.341039 4.994356 4.997636 24 C 3.978994 7.641535 11.139099 5.197339 6.619295 25 C 7.073807 5.392245 6.615654 4.016512 2.090194 26 C 4.702538 8.726201 12.441092 6.559890 7.734961 27 C 4.976474 8.076626 11.085722 4.927071 6.716246 28 C 6.077493 10.003438 13.546877 7.484963 8.757177 29 C 6.294000 9.440136 12.307839 6.097685 7.868151 30 C 6.766619 10.329666 13.491599 7.290770 8.821342 31 C 8.191202 11.720465 14.751663 8.516553 10.059398 32 H 2.768308 2.329923 6.077218 3.305788 4.106429 33 H 3.272548 3.896493 7.442483 2.595913 2.072904 34 H 3.416595 2.314488 6.347778 3.355846 2.059476 35 H 4.387107 4.941330 6.929477 2.535734 5.195847 36 H 4.784286 3.885968 5.443342 3.114815 5.176260 37 H 3.821658 4.587194 7.067395 3.851741 5.940212 38 H 5.206637 4.606650 6.390865 0.977350 2.436210 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940888 2.570400 2.609880 5.841366 5.225280 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869979 3.462482 6.119777 4.877829 2.131624 43 H 2.446470 6.821236 11.114605 6.183106 6.698332 44 H 8.006792 6.393877 7.112848 4.610724 3.131517 45 H 4.433281 8.694695 12.675486 7.051001 7.968181 46 H 4.908833 7.464021 10.167077 4.009255 6.076311 47 H 6.775795 10.857084 14.537806 8.520384 9.655052 48 H 7.117699 9.921653 12.430361 6.258130 8.184079 6 7 8 9 10 6 N 0.000000 7 N 5.090236 0.000000 8 N 6.964235 2.254399 0.000000 9 N 7.613546 10.703647 12.696962 0.000000 10 C 3.234836 2.975869 4.497714 10.392813 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588743 2.428883 3.608839 10.445509 1.547208 13 C 4.674940 3.425750 4.407559 11.835115 1.535057 14 C 3.025086 5.385343 7.024931 10.102400 2.553700 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524586 4.317592 4.691575 12.934759 2.577534 17 C 5.502849 3.704992 4.720979 12.228995 2.548756 18 C 1.377523 5.990197 7.759633 6.865595 4.443917 19 C 6.854945 5.239803 5.241081 14.231328 3.867771 20 C 6.838027 4.733844 5.264702 13.582221 3.844791 21 C 6.060435 2.199029 1.324460 12.290283 3.602470 22 C 2.315154 6.471043 7.945846 7.773983 4.816202 23 C 7.398527 5.388161 5.486579 14.502762 4.332895 24 C 2.454675 6.708624 8.609472 5.395591 5.555434 25 C 6.400049 1.323738 1.353564 11.740731 4.126172 26 C 3.744737 7.874812 9.663811 4.833288 6.839280 27 C 2.832083 6.534031 8.614543 4.833662 5.624629 28 C 4.879701 8.737863 10.593547 3.511325 7.940687 29 C 4.217398 7.546307 9.641896 3.511309 6.917356 30 C 5.073885 8.595381 10.588088 2.592014 7.979789 31 C 6.468531 9.728617 11.726594 1.163399 9.297900 32 H 3.329166 4.967444 6.097714 10.940797 2.143590 33 H 2.971097 2.732558 4.162030 9.472632 2.161034 34 H 4.073256 3.303456 3.919512 11.130273 2.194551 35 H 2.800210 5.292552 7.171691 9.324202 2.831204 36 H 4.064201 5.514764 6.981144 11.070519 2.769908 37 H 3.253509 6.388646 7.984478 10.137269 3.502509 38 H 3.791051 1.918969 4.050319 9.732393 1.934193 39 H 5.277273 3.548284 4.951698 11.529045 2.710643 40 H 7.586064 6.077386 5.799650 15.069929 4.730403 41 H 7.579706 5.307378 5.847978 13.991610 4.714263 42 H 6.414325 3.228223 2.153102 12.899549 4.011331 43 H 3.359212 7.329321 8.687054 7.745222 5.835013 44 H 7.101385 2.103291 2.150387 11.898646 4.960477 45 H 4.108447 8.273224 9.903760 5.634089 7.126629 46 H 2.452413 5.808174 7.969693 5.652281 4.850146 47 H 5.845862 9.678888 11.457190 3.494545 8.916805 48 H 4.846290 7.696591 9.852612 3.494774 7.247783 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834032 5.829747 20 C 4.749061 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587001 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582795 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235291 6.573621 6.148193 26 C 6.172394 6.711941 8.344799 6.612015 4.731268 27 C 5.224576 5.847242 7.072581 5.375653 4.124304 28 C 7.364727 7.843498 9.450378 7.687266 5.979220 29 C 6.587301 7.114793 8.343147 6.648646 5.509907 30 C 7.548363 8.024824 9.455170 7.708295 6.310055 31 C 8.922858 9.347719 10.754840 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579913 34 H 2.767852 1.089768 2.829550 4.236449 3.133505 35 H 2.167193 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788217 3.750411 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931639 6.400641 5.626443 43 H 4.948404 5.464095 7.199067 5.798119 3.498729 44 H 6.490803 4.461888 5.034045 7.289016 6.983630 45 H 6.359036 6.879056 8.609547 6.922027 4.861910 46 H 4.573180 5.258334 6.231652 4.612115 3.718025 47 H 8.303659 8.740471 10.432155 8.663686 6.875381 48 H 7.050527 7.552820 8.594995 6.975268 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299014 6.832943 4.530033 4.985248 22 C 6.664057 7.300775 1.373746 8.017092 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174915 25 C 4.906904 4.337294 7.253851 5.578283 5.069969 26 C 9.134336 9.162817 2.510949 10.499930 10.528426 27 C 8.129784 7.592936 2.482733 9.429861 8.963026 28 C 10.331746 10.158937 3.780363 11.689533 11.537148 29 C 9.451427 8.762191 3.762700 10.734371 10.121744 30 C 10.479807 9.985241 4.273612 11.801960 11.358467 31 C 11.825695 11.203401 5.702207 13.133292 12.566738 32 H 2.738178 3.859480 4.307831 3.970261 4.827056 33 H 4.139901 4.491908 3.634727 5.471532 5.748345 34 H 2.893780 4.122798 4.799492 4.169900 5.117262 35 H 4.547220 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011416 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699278 4.790502 7.109227 4.386672 5.355549 43 H 7.582527 8.339968 2.220425 8.924872 9.593251 44 H 5.794317 4.888784 7.956048 6.362375 5.527995 45 H 9.254829 9.552126 2.745107 10.623690 10.892628 46 H 7.371381 6.637305 2.671093 8.625688 7.994835 47 H 11.260843 11.187176 4.655543 12.627790 12.564468 48 H 9.793133 8.846776 4.630079 11.020852 10.172430 21 22 23 24 25 21 C 0.000000 22 C 6.881901 0.000000 23 C 5.063881 8.855660 0.000000 24 C 7.827619 2.538461 9.809947 0.000000 25 C 2.090980 7.665360 5.625295 7.948196 0.000000 26 C 8.869128 3.026384 11.110372 1.403718 9.062867 27 C 7.996349 3.776909 9.773106 1.403218 7.763363 28 C 9.908407 4.409871 12.216129 2.425840 9.888825 29 C 9.132430 4.958867 11.008133 2.426748 8.707915 30 C 10.032669 5.218559 12.175433 2.803578 9.731580 31 C 11.259268 6.623474 13.446253 4.232192 10.808416 32 H 4.945082 4.212170 4.845078 5.688501 6.036410 33 H 3.200938 3.826934 6.131359 4.664275 3.871316 34 H 2.646437 4.615832 5.108658 6.064874 4.137499 35 H 6.403971 4.873249 5.722726 4.902776 6.523931 36 H 6.147268 5.781241 4.315747 6.398495 6.582057 37 H 7.005554 4.632303 5.935098 5.352403 7.591964 38 H 3.674879 5.668579 5.125127 5.630429 3.138569 39 H 4.680241 7.284715 3.372950 7.430687 4.273567 40 H 5.044404 8.517358 2.162736 9.989482 6.329236 41 H 5.767357 9.439579 2.145524 9.847001 5.532916 42 H 1.081130 6.952296 5.157146 8.219129 3.150568 43 H 7.618044 1.080610 9.826925 2.948441 8.470731 44 H 3.136696 8.482499 6.216924 8.509217 1.081487 45 H 9.018248 2.729621 11.352680 2.165551 9.438707 46 H 7.395839 4.042902 8.870593 2.147512 7.057180 47 H 10.758820 5.069038 13.205101 3.408739 10.799457 48 H 9.461214 5.900690 11.162486 3.409931 8.811432 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737275 4.985715 6.842644 6.223824 7.057533 34 H 7.087436 6.531988 8.309351 7.839592 8.647167 35 H 6.243207 4.689254 7.183883 5.876897 7.031758 36 H 7.694173 6.366663 8.754326 7.608182 8.721873 37 H 6.515642 5.540854 7.612565 6.793022 7.738455 38 H 6.950308 5.295628 7.808288 6.372812 7.561281 39 H 8.816590 7.037918 9.704903 8.114786 9.397448 40 H 11.155675 10.252745 12.394143 11.584676 12.596349 41 H 11.226105 9.504230 12.161905 10.585116 11.875159 42 H 9.192554 8.547985 10.311991 9.739906 10.566386 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622547 8.174563 10.336513 8.997628 10.053744 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252962 0.000000 34 H 10.008982 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526875 1.776025 37 H 9.047406 2.476030 4.855840 4.878031 1.774296 38 H 8.729644 4.034592 2.598106 3.460081 3.490688 39 H 10.546903 4.319927 4.529529 4.581903 3.540352 40 H 13.954416 4.494531 6.149402 4.651210 6.434442 41 H 13.020485 5.807069 6.601173 6.116758 5.550741 42 H 11.839102 4.907537 3.584444 2.546366 6.838153 43 H 6.633717 5.144526 4.666044 5.396509 5.930009 44 H 11.033615 6.968096 4.765888 5.189771 7.119255 45 H 4.581220 6.840290 5.920898 7.093361 6.713321 46 H 4.596591 5.578242 4.518497 6.038765 3.823297 47 H 2.676191 8.953783 7.720527 9.141064 8.206127 48 H 2.676153 8.052311 6.726668 8.371806 6.088271 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174314 4.711906 2.413977 0.000000 40 H 4.929040 6.135529 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410179 7.181038 4.505612 5.348152 4.682230 43 H 6.816212 5.593058 6.662761 8.345200 9.357186 44 H 7.267647 8.338406 3.663385 4.659113 7.148409 45 H 8.007989 6.736590 7.464761 9.317931 11.190503 46 H 5.532241 4.920554 4.403389 6.025989 9.500976 47 H 9.741795 8.530486 8.831862 10.759919 13.294363 48 H 7.851315 7.199949 6.471359 8.093533 11.928979 41 42 43 44 45 41 H 0.000000 42 H 6.227506 0.000000 43 H 10.484701 7.616166 0.000000 44 H 5.801608 4.167719 9.289876 0.000000 45 H 11.662311 9.219360 2.255153 10.080892 0.000000 46 H 8.488830 8.010652 4.795830 7.443657 4.298394 47 H 13.211271 11.115113 4.702438 11.253943 2.452105 48 H 10.531214 10.157202 6.345180 8.983245 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710479526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3405 1520. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1631 768. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000046 -0.000001539 -0.000000967 2 9 -0.000000066 -0.000000408 -0.000000404 3 9 -0.000000390 0.000001971 -0.000000067 4 8 -0.000000040 0.000000764 0.000000284 5 7 0.000000577 -0.000000021 0.000001196 6 7 0.000000080 -0.000000291 -0.000000696 7 7 0.000000047 0.000000219 0.000002043 8 7 0.000000381 0.000000240 0.000002203 9 7 0.000000091 -0.000000542 0.000000071 10 6 -0.000000001 0.000000301 0.000000054 11 6 -0.000000281 -0.000000013 -0.000000885 12 6 0.000000115 -0.000000157 0.000000677 13 6 -0.000000142 0.000000711 -0.000000035 14 6 -0.000000512 0.000000676 -0.000001331 15 6 -0.000000206 -0.000000612 -0.000000743 16 6 -0.000000124 0.000000378 -0.000000203 17 6 -0.000000249 0.000001552 0.000000187 18 6 0.000000033 -0.000001063 -0.000000548 19 6 -0.000000224 0.000000775 -0.000000234 20 6 -0.000000318 0.000001981 0.000000210 21 6 0.000000852 -0.000000645 0.000001790 22 6 0.000000074 -0.000001753 -0.000001093 23 6 -0.000000287 0.000001601 -0.000000063 24 6 -0.000000034 -0.000000982 -0.000000564 25 6 0.000000853 0.000000685 0.000002417 26 6 0.000000054 -0.000001602 -0.000000698 27 6 -0.000000048 -0.000000236 -0.000000207 28 6 0.000000137 -0.000001561 -0.000000384 29 6 -0.000000160 -0.000000084 -0.000000194 30 6 -0.000000022 -0.000000776 -0.000000186 31 6 0.000000345 -0.000000543 -0.000000190 32 1 -0.000000232 -0.000000326 -0.000001019 33 1 0.000000294 -0.000000690 0.000000649 34 1 0.000000280 -0.000000839 0.000000351 35 1 -0.000000460 0.000001022 -0.000001127 36 1 -0.000000576 0.000001105 -0.000001317 37 1 -0.000000591 0.000000449 -0.000001891 38 1 0.000000078 0.000000853 0.000000861 39 1 -0.000000252 0.000001856 0.000000380 40 1 -0.000000207 0.000000466 -0.000000412 41 1 -0.000000401 0.000002610 0.000000337 42 1 0.000000516 -0.000000794 0.000001614 43 1 0.000000112 -0.000002343 -0.000001083 44 1 0.000000568 0.000000980 0.000002870 45 1 0.000000190 -0.000002189 -0.000000912 46 1 -0.000000092 0.000000300 -0.000000196 47 1 0.000000237 -0.000001989 -0.000000614 48 1 -0.000000044 0.000000503 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002870 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000062 Search for a local minimum. Step number 153 out of a maximum of 288 All quantities 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= -5.46D-12 DEPred=-1.19D-11 R= 4.58D-01 Trust test= 4.58D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-6.47567275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35252 0.64748 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 -0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 -0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 -0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 -0.00000 0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 -0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 -0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 0.00000 2.04864 R47 2.65178 0.00000 -0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 -0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 -0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 -0.00000 0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 -0.00000 0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 -0.00000 0.00000 2.27437 A6 1.95691 -0.00000 -0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 -0.00000 0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 0.00000 1.90443 A11 1.93151 0.00000 -0.00000 0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 0.00000 1.91931 A13 1.90833 -0.00000 -0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 0.00000 1.92548 A15 1.94227 -0.00000 -0.00000 0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 -0.00000 0.00000 1.85453 A18 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 -0.00000 0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 -0.00000 0.00000 1.94651 A22 1.89205 0.00000 -0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 -0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 -0.00000 0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 -0.00000 0.00000 2.14799 A28 2.10610 -0.00000 -0.00000 0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 -0.00000 0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 -0.00000 0.00000 1.92604 A31 1.93093 -0.00000 -0.00000 0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 -0.00000 0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 -0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 -0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 -0.00000 0.00000 1.98159 A37 2.10868 0.00000 -0.00000 0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 -0.00000 0.00000 2.08306 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15832 0.00000 0.00000 -0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 -0.00000 0.00000 2.13449 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 -0.00000 0.00000 2.07766 A47 2.20547 0.00000 -0.00000 0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 -0.00000 0.00000 2.11041 A50 2.12408 0.00000 -0.00000 0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 -0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 -0.00000 0.00000 2.12108 A53 2.09560 -0.00000 -0.00000 0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 0.00000 1.92709 A55 2.14416 0.00000 -0.00000 0.00000 0.00000 2.14416 A56 2.21190 -0.00000 -0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 -0.00000 0.00000 -0.00000 0.00000 2.10571 A59 2.25449 -0.00000 -0.00000 0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 -0.00000 0.00000 2.06900 A61 2.08493 0.00000 -0.00000 0.00000 -0.00000 2.08493 A62 2.12926 0.00000 -0.00000 0.00000 -0.00000 2.12926 A63 2.12519 0.00000 -0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 -0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 -0.00000 0.00000 2.15814 A69 2.10989 0.00000 -0.00000 0.00000 -0.00000 2.10989 A70 2.10173 0.00000 -0.00000 0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 -0.00000 0.00000 2.07155 A72 2.11072 0.00000 -0.00000 0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 -0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 -0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 -0.00000 -0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 -0.00000 0.00000 -0.00000 0.00000 2.09201 A82 2.09502 0.00000 -0.00000 0.00000 -0.00000 2.09502 A83 2.09616 0.00000 -0.00000 0.00000 -0.00000 2.09616 A84 3.14178 0.00000 -0.00000 0.00000 0.00000 3.14178 A85 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 -0.00000 0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 -0.00000 0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 -0.00000 0.00000 -0.00413 D4 3.13417 0.00000 -0.00000 -0.00000 -0.00000 3.13417 D5 -2.80321 -0.00000 0.00000 -0.00000 0.00000 -2.80321 D6 -0.72353 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 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.242082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595303 2.560098 2 9 0 -3.572668 -1.272256 1.666714 3 9 0 -6.950207 -1.307321 -1.571072 4 8 0 -0.926174 0.488288 -1.189491 5 7 0 -2.337244 2.045232 0.855964 6 7 0 1.552297 -0.731094 0.280556 7 7 0 -2.056184 2.825216 -0.211349 8 7 0 -3.813785 3.660740 0.926655 9 7 0 8.536335 1.812212 -1.368959 10 6 0 -1.598768 -0.113590 -0.111400 11 6 0 -0.842050 -1.436831 0.230532 12 6 0 -1.565812 0.843143 1.104095 13 6 0 -3.049143 -0.441384 -0.492667 14 6 0 -0.675953 -2.318598 -1.010140 15 6 0 0.497081 -1.198521 0.876668 16 6 0 -3.964459 -0.998946 0.401761 17 6 0 -3.519976 -0.193050 -1.784363 18 6 0 2.634597 -0.650795 1.128935 19 6 0 -5.275868 -1.299031 0.071124 20 6 0 -4.827797 -0.476992 -2.166571 21 6 0 -3.386774 2.555513 1.518541 22 6 0 2.388949 -1.078350 2.411134 23 6 0 -5.685240 -1.026161 -1.225825 24 6 0 3.909276 -0.131163 0.612460 25 6 0 -2.971900 3.777370 -0.126798 26 6 0 5.071609 -0.109686 1.399190 27 6 0 3.974871 0.359427 -0.700567 28 6 0 6.261749 0.388710 0.895838 29 6 0 5.160109 0.859892 -1.215745 30 6 0 6.313198 0.878176 -0.418287 31 6 0 7.538594 1.392817 -0.942207 32 1 0 -1.464041 -1.965963 0.958899 33 1 0 -0.528803 1.131599 1.293857 34 1 0 -1.974405 0.369037 1.996210 35 1 0 -0.042107 -1.822166 -1.746419 36 1 0 -1.646868 -2.529394 -1.465641 37 1 0 -0.212388 -3.269219 -0.733913 38 1 0 -1.187106 1.430084 -1.201680 39 1 0 -2.826933 0.228609 -2.503491 40 1 0 -5.949625 -1.729866 0.802063 41 1 0 -5.179904 -0.279699 -3.172797 42 1 0 -3.793320 2.101914 2.411744 43 1 0 3.058311 -1.114284 3.258708 44 1 0 -3.024270 4.579915 -0.849844 45 1 0 5.054336 -0.489675 2.415213 46 1 0 3.078608 0.343184 -1.310245 47 1 0 7.153835 0.399522 1.512854 48 1 0 5.198805 1.237986 -2.231864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610428 4.273331 6.297522 0.000000 5 N 5.076681 3.631710 6.197543 2.932418 0.000000 6 N 2.562273 5.336625 8.720845 3.129017 4.813274 7 N 5.930682 4.755641 6.548142 2.773971 1.351490 8 N 7.158660 4.994024 6.384153 4.783390 2.189757 9 N 9.352238 12.859130 15.798902 9.556363 11.101320 10 C 3.861745 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673151 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916889 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231484 1.352149 3.591915 3.738331 3.481544 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261434 9.979455 4.399057 5.662356 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961507 3.835144 6.096331 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138959 5.874710 23 C 7.499629 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641533 11.139099 5.197338 6.619290 25 C 7.073815 5.392248 6.615659 4.016512 2.090195 26 C 4.702538 8.726205 12.441094 6.559897 7.734977 27 C 4.976473 8.076618 11.085719 4.927058 6.716214 28 C 6.077493 10.003441 13.546879 7.484969 8.757188 29 C 6.293999 9.440128 12.307835 6.097673 7.868119 30 C 6.766618 10.329663 13.491598 7.290767 8.821331 31 C 8.191202 11.720462 14.751663 8.516550 10.059385 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272556 3.896493 7.442484 2.595914 2.072904 34 H 3.416603 2.314488 6.347778 3.355846 2.059476 35 H 4.387105 4.941330 6.929477 2.535733 5.195846 36 H 4.784283 3.885969 5.443343 3.114814 5.176260 37 H 3.821652 4.587195 7.067395 3.851740 5.940212 38 H 5.206642 4.606651 6.390866 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869989 3.462482 6.119775 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183109 6.698338 44 H 8.006800 6.393881 7.112855 4.610724 3.131517 45 H 4.433281 8.694704 12.675490 7.051014 7.968216 46 H 4.908832 7.464008 10.167071 4.009229 6.076256 47 H 6.775795 10.857090 14.537810 8.520394 9.655074 48 H 7.117698 9.921642 12.430355 6.258112 8.184031 6 7 8 9 10 6 N 0.000000 7 N 5.090230 0.000000 8 N 6.964229 2.254399 0.000000 9 N 7.613547 10.703630 12.696943 0.000000 10 C 3.234834 2.975869 4.497713 10.392809 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588738 2.428883 3.608840 10.445500 1.547208 13 C 4.674939 3.425753 4.407559 11.835112 1.535057 14 C 3.025089 5.385343 7.024930 10.102405 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524584 4.317595 4.691576 12.934756 2.577534 17 C 5.502848 3.704995 4.720978 12.228993 2.548756 18 C 1.377523 5.990195 7.759632 6.865595 4.443917 19 C 6.854944 5.239806 5.241083 14.231326 3.867771 20 C 6.838026 4.733848 5.264703 13.582219 3.844791 21 C 6.060430 2.199029 1.324460 12.290268 3.602469 22 C 2.315154 6.471047 7.945852 7.773982 4.816205 23 C 7.398526 5.388165 5.486580 14.502760 4.332895 24 C 2.454675 6.708617 8.609467 5.395591 5.555433 25 C 6.400043 1.323738 1.353564 11.740711 4.126173 26 C 3.744736 7.874828 9.663831 4.833288 6.839286 27 C 2.832084 6.533994 8.614505 4.833662 5.624617 28 C 4.879700 8.737873 10.593560 3.511325 7.940691 29 C 4.217399 7.546270 9.641857 3.511309 6.917345 30 C 5.073885 8.595368 10.588075 2.592014 7.979786 31 C 6.468531 9.728601 11.726578 1.163399 9.297897 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971091 2.732558 4.162030 9.472621 2.161034 34 H 4.073253 3.303456 3.919512 11.130264 2.194551 35 H 2.800212 5.292552 7.171690 9.324208 2.831203 36 H 4.064203 5.514765 6.981144 11.070525 2.769908 37 H 3.253512 6.388646 7.984478 10.137277 3.502509 38 H 3.791047 1.918969 4.050318 9.732385 1.934193 39 H 5.277272 3.548287 4.951697 11.529043 2.710643 40 H 7.586063 6.077389 5.799653 15.069927 4.730404 41 H 7.579706 5.307382 5.847978 13.991610 4.714263 42 H 6.414321 3.228223 2.153102 12.899536 4.011330 43 H 3.359212 7.329325 8.687061 7.745220 5.835015 44 H 7.101379 2.103291 2.150387 11.898623 4.960478 45 H 4.108445 8.273259 9.903803 5.634089 7.126641 46 H 2.452416 5.808110 7.969629 5.652281 4.850126 47 H 5.845860 9.678911 11.457219 3.494545 8.916813 48 H 4.846292 7.696535 9.852551 3.494774 7.247767 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574644 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587005 6.197631 4.757831 2.438891 23 C 5.074063 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582792 7.052456 5.333107 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711953 8.344804 6.612006 4.731267 27 C 5.224578 5.847218 7.072573 5.375669 4.124305 28 C 7.364726 7.843506 9.450381 7.687261 5.979219 29 C 6.587303 7.114770 8.343139 6.648660 5.509908 30 C 7.548364 8.024816 9.455168 7.708299 6.310055 31 C 8.922859 9.347711 10.754838 9.014321 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733546 3.788216 3.750411 39 H 3.766740 3.870757 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626443 43 H 4.948404 5.464100 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034048 7.289016 6.983629 45 H 6.359033 6.879083 8.609556 6.922009 4.861908 46 H 4.573183 5.258292 6.231638 4.612144 3.718027 47 H 8.303657 8.740488 10.432162 8.663675 6.875380 48 H 7.050530 7.552786 8.594983 6.975290 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299013 6.832943 4.530033 4.985247 22 C 6.664059 7.300777 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806560 1.470228 9.274904 9.174915 25 C 4.906908 4.337297 7.253849 5.578288 5.069973 26 C 9.134340 9.162821 2.510949 10.499933 10.528429 27 C 8.129777 7.592930 2.482733 9.429855 8.963021 28 C 10.331749 10.158940 3.780362 11.689536 11.537150 29 C 9.451420 8.762185 3.762700 10.734365 10.121739 30 C 10.479804 9.985239 4.273612 11.801958 11.358466 31 C 11.825692 11.203400 5.702207 13.133291 12.566737 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748346 34 H 2.893779 4.122798 4.799492 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023046 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790500 7.109227 4.386670 5.355546 43 H 7.582529 8.339970 2.220425 8.924873 9.593253 44 H 5.794321 4.888788 7.956046 6.362380 5.528001 45 H 9.254837 9.552133 2.745106 10.623697 10.892634 46 H 7.371368 6.637292 2.671093 8.625678 7.994825 47 H 11.260849 11.187182 4.655543 12.627795 12.564473 48 H 9.793123 8.846766 4.630079 11.020844 10.172422 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827615 2.538461 9.809947 0.000000 25 C 2.090980 7.665365 5.625299 7.948189 0.000000 26 C 8.869147 3.026384 11.110375 1.403718 9.062885 27 C 7.996315 3.776908 9.773101 1.403218 7.763323 28 C 9.908420 4.409871 12.216132 2.425840 9.888836 29 C 9.132396 4.958866 11.008129 2.426748 8.707873 30 C 10.032658 5.218558 12.175432 2.803577 9.731564 31 C 11.259254 6.623473 13.446251 4.232192 10.808398 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826939 6.131359 4.664270 3.871316 34 H 2.646437 4.615837 5.108658 6.064871 4.137499 35 H 6.403970 4.873247 5.722726 4.902778 6.523930 36 H 6.147267 5.781239 4.315747 6.398496 6.582058 37 H 7.005553 4.632298 5.935098 5.352405 7.591964 38 H 3.674878 5.668583 5.125128 5.630427 3.138569 39 H 4.680240 7.284717 3.372950 7.430686 4.273569 40 H 5.044405 8.517359 2.162736 9.989481 6.329240 41 H 5.767356 9.439580 2.145524 9.847001 5.532920 42 H 1.081130 6.952303 5.157143 8.219126 3.150568 43 H 7.618051 1.080610 9.826927 2.948440 8.470737 44 H 3.136696 8.482504 6.216930 8.509209 1.081487 45 H 9.018288 2.729623 11.352686 2.165551 9.438748 46 H 7.395782 4.042900 8.870585 2.147512 7.057112 47 H 10.758846 5.069039 13.205105 3.408739 10.799483 48 H 9.461162 5.900689 11.162478 3.409931 8.811368 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143536 8.076899 7.522892 8.394714 33 H 5.737290 4.985686 6.842653 6.223797 7.057524 34 H 7.087448 6.531967 8.309359 7.839571 8.647161 35 H 6.243199 4.689271 7.183877 5.876912 7.031762 36 H 7.694165 6.366677 8.754321 7.608196 8.721877 37 H 6.515628 5.540878 7.612555 6.793044 7.738461 38 H 6.950319 5.295605 7.808296 6.372790 7.561274 39 H 8.816594 7.037911 9.704907 8.114780 9.397447 40 H 11.155677 10.252739 12.394145 11.584670 12.596347 41 H 11.226108 9.504226 12.161907 10.585112 11.875159 42 H 9.192573 8.547955 10.312005 9.739875 10.566376 43 H 2.918971 4.322935 4.254899 5.323124 5.299480 44 H 9.622565 8.174520 10.336525 8.997583 10.053726 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375626 3.252961 0.000000 34 H 10.008974 2.605516 1.778923 0.000000 35 H 8.273445 3.059628 4.266717 4.747886 0.000000 36 H 10.001521 2.495852 4.718873 4.526875 1.776025 37 H 9.047413 2.476030 4.855839 4.878031 1.774296 38 H 8.729636 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319927 4.529530 4.581903 3.540352 40 H 13.954414 4.494530 6.149403 4.651210 6.434442 41 H 13.020485 5.807069 6.601174 6.116758 5.550741 42 H 11.839090 4.907537 3.584445 2.546366 6.838152 43 H 6.633715 5.144525 4.666050 5.396515 5.930007 44 H 11.033594 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840286 5.920930 7.093387 6.713303 46 H 4.596591 5.578247 4.518447 6.038730 3.823329 47 H 2.676191 8.953780 7.720546 9.141080 8.206116 48 H 2.676153 8.052315 6.726628 8.371776 6.088295 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410178 7.181037 4.505611 5.348150 4.682229 43 H 6.816210 5.593053 6.662765 8.345202 9.357187 44 H 7.267649 8.338407 3.663385 4.659115 7.148415 45 H 8.007972 6.736560 7.464783 9.317939 11.190509 46 H 5.532267 4.920597 4.403346 6.025976 9.500967 47 H 9.741784 8.530468 8.831877 10.759925 13.294367 48 H 7.851337 7.199984 6.471325 8.093522 11.928971 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484702 7.616175 0.000000 44 H 5.801614 4.167719 9.289881 0.000000 45 H 11.662316 9.219401 2.255158 10.080932 0.000000 46 H 8.488823 8.010601 4.795827 7.443586 4.298394 47 H 13.211276 11.115140 4.702440 11.253970 2.452106 48 H 10.531207 10.157154 6.345177 8.983175 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710841255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 335. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 335. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3219 509. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 -0.000001587 -0.000001071 2 9 -0.000000038 -0.000000396 -0.000000412 3 9 -0.000000393 0.000001975 -0.000000069 4 8 -0.000000058 0.000000795 0.000000322 5 7 0.000000322 -0.000000160 0.000001467 6 7 -0.000000221 -0.000000450 -0.000000600 7 7 0.000000501 0.000000515 0.000001588 8 7 0.000000740 -0.000000089 0.000002476 9 7 0.000000092 -0.000000556 0.000000068 10 6 -0.000000040 0.000000276 0.000000021 11 6 -0.000000190 0.000000000 -0.000000748 12 6 0.000000301 -0.000000489 0.000000568 13 6 -0.000000140 0.000000769 0.000000024 14 6 -0.000000483 0.000000691 -0.000001312 15 6 -0.000000036 -0.000000534 -0.000000860 16 6 -0.000000132 0.000000392 -0.000000216 17 6 -0.000000226 0.000001566 0.000000209 18 6 -0.000000012 -0.000001026 -0.000000826 19 6 -0.000000204 0.000000778 -0.000000233 20 6 -0.000000325 0.000001989 0.000000168 21 6 0.000000394 -0.000000182 0.000001772 22 6 0.000000075 -0.000001762 -0.000000865 23 6 -0.000000319 0.000001574 -0.000000028 24 6 0.000000073 -0.000000944 -0.000000551 25 6 0.000000475 0.000000565 0.000002472 26 6 0.000000116 -0.000001579 -0.000000673 27 6 -0.000000037 -0.000000220 -0.000000288 28 6 0.000000128 -0.000001483 -0.000000503 29 6 -0.000000011 -0.000000112 -0.000000128 30 6 0.000000051 -0.000000751 -0.000000234 31 6 0.000000138 -0.000000616 -0.000000092 32 1 -0.000000216 -0.000000314 -0.000001040 33 1 0.000000299 -0.000000636 0.000000641 34 1 0.000000244 -0.000000821 0.000000356 35 1 -0.000000493 0.000000995 -0.000001095 36 1 -0.000000562 0.000001091 -0.000001331 37 1 -0.000000608 0.000000459 -0.000001911 38 1 0.000000063 0.000000892 0.000000887 39 1 -0.000000249 0.000001870 0.000000367 40 1 -0.000000200 0.000000467 -0.000000418 41 1 -0.000000403 0.000002616 0.000000325 42 1 0.000000602 -0.000000776 0.000001492 43 1 0.000000187 -0.000002335 -0.000000993 44 1 0.000000617 0.000000941 0.000002869 45 1 0.000000162 -0.000002150 -0.000000879 46 1 -0.000000102 0.000000258 -0.000000200 47 1 0.000000209 -0.000001960 -0.000000598 48 1 -0.000000058 0.000000455 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002869 RMS 0.000000896 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 0.000000026 Search for a local minimum. Step number 154 out of a maximum of 288 All quantities 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= -1.96D-11 DEPred=-2.24D-11 R= 8.72D-01 Trust test= 8.72D-01 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-8.44264042D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 -0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 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3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D30 -0.92512 -0.00000 0.00000 -0.00000 -0.00000 -0.92512 D31 1.24543 0.00000 0.00000 -0.00000 -0.00000 1.24543 D32 -2.98993 -0.00000 0.00000 -0.00000 -0.00000 -2.98994 D33 -2.99522 -0.00000 0.00000 -0.00000 -0.00000 -2.99522 D34 -0.82468 0.00000 0.00000 -0.00000 -0.00000 -0.82468 D35 1.22314 -0.00000 0.00000 -0.00000 -0.00000 1.22314 D36 1.17134 -0.00000 0.00000 -0.00000 -0.00000 1.17134 D37 -2.94130 0.00000 0.00000 -0.00000 -0.00000 -2.94130 D38 -0.89348 -0.00000 0.00000 -0.00000 -0.00000 -0.89348 D39 1.15900 0.00000 0.00000 0.00000 0.00000 1.15900 D40 -0.92547 0.00000 0.00000 0.00000 0.00000 -0.92547 D41 -3.02598 0.00000 0.00000 0.00000 0.00000 -3.02598 D42 -3.07281 0.00000 0.00000 0.00000 0.00000 -3.07281 D43 1.12590 -0.00000 0.00000 0.00000 0.00000 1.12590 D44 -0.97461 -0.00000 0.00000 0.00000 0.00000 -0.97461 D45 -0.96650 0.00000 0.00000 0.00000 0.00000 -0.96650 D46 -3.05097 0.00000 0.00000 0.00000 0.00000 -3.05097 D47 1.13171 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0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 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 0.000023 0.000004 NO Predicted change in Energy=-4.975106D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595300 2.560095 2 9 0 -3.572668 -1.272264 1.666709 3 9 0 -6.950205 -1.307317 -1.571078 4 8 0 -0.926175 0.488297 -1.189487 5 7 0 -2.337248 2.045228 0.855975 6 7 0 1.552299 -0.731094 0.280552 7 7 0 -2.056191 2.825218 -0.211335 8 7 0 -3.813792 3.660734 0.926675 9 7 0 8.536342 1.812196 -1.368964 10 6 0 -1.598768 -0.113587 -0.111400 11 6 0 -0.842049 -1.436830 0.230527 12 6 0 -1.565814 0.843140 1.104101 13 6 0 -3.049142 -0.441381 -0.492668 14 6 0 -0.675951 -2.318590 -1.010150 15 6 0 0.497082 -1.198520 0.876664 16 6 0 -3.964459 -0.998948 0.401757 17 6 0 -3.519976 -0.193041 -1.784363 18 6 0 2.634597 -0.650794 1.128933 19 6 0 -5.275867 -1.299033 0.071118 20 6 0 -4.827797 -0.476983 -2.166573 21 6 0 -3.386778 2.555505 1.518556 22 6 0 2.388948 -1.078346 2.411132 23 6 0 -5.685239 -1.026158 -1.225830 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971909 3.777370 -0.126779 26 6 0 5.071599 -0.109647 1.399203 27 6 0 3.974885 0.359384 -0.700584 28 6 0 6.261741 0.388745 0.895850 29 6 0 5.160124 0.859845 -1.215763 30 6 0 6.313202 0.878168 -0.418291 31 6 0 7.538599 1.392805 -0.942212 32 1 0 -1.464039 -1.965965 0.958892 33 1 0 -0.528806 1.131597 1.293863 34 1 0 -1.974406 0.369029 1.996213 35 1 0 -0.042105 -1.822154 -1.746426 36 1 0 -1.646866 -2.529385 -1.465651 37 1 0 -0.212385 -3.269213 -0.733927 38 1 0 -1.187109 1.430092 -1.201671 39 1 0 -2.826933 0.228621 -2.503489 40 1 0 -5.949624 -1.729872 0.802054 41 1 0 -5.179903 -0.279685 -3.172799 42 1 0 -3.793322 2.101901 2.411757 43 1 0 3.058309 -1.114282 3.258707 44 1 0 -3.024281 4.579917 -0.849821 45 1 0 5.054317 -0.489599 2.415239 46 1 0 3.078630 0.343112 -1.310273 47 1 0 7.153819 0.399589 1.512878 48 1 0 5.198829 1.237905 -2.231894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439092 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076673 3.631708 6.197541 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129019 4.813279 7 N 5.930675 4.755639 6.548139 2.773971 1.351491 8 N 7.158652 4.994022 6.384151 4.783391 2.189757 9 N 9.352238 12.859134 15.798904 9.556367 11.101334 10 C 3.861741 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673144 2.969667 6.385352 2.407404 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916892 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231483 1.352149 3.591915 3.738331 3.481542 17 C 6.260151 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261435 9.979455 4.399056 5.662357 19 C 6.538938 2.333992 2.345268 4.868624 4.520571 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961498 3.835142 6.096330 4.202549 1.341979 22 C 1.712090 6.011042 10.155304 5.138956 5.874705 23 C 7.499628 3.590308 1.341039 4.994356 4.997636 24 C 3.978994 7.641535 11.139099 5.197339 6.619295 25 C 7.073808 5.392245 6.615654 4.016513 2.090194 26 C 4.702538 8.726201 12.441092 6.559890 7.734960 27 C 4.976474 8.076627 11.085723 4.927071 6.716247 28 C 6.077493 10.003438 13.546878 7.484963 8.757177 29 C 6.294000 9.440136 12.307839 6.097685 7.868152 30 C 6.766619 10.329666 13.491599 7.290770 8.821342 31 C 8.191203 11.720465 14.751664 8.516553 10.059398 32 H 2.768308 2.329923 6.077218 3.305788 4.106429 33 H 3.272549 3.896493 7.442483 2.595913 2.072904 34 H 3.416595 2.314488 6.347778 3.355846 2.059476 35 H 4.387107 4.941330 6.929477 2.535734 5.195847 36 H 4.784286 3.885968 5.443343 3.114814 5.176260 37 H 3.821658 4.587194 7.067395 3.851741 5.940212 38 H 5.206637 4.606650 6.390865 0.977350 2.436211 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940888 2.570400 2.609880 5.841366 5.225280 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869980 3.462481 6.119776 4.877829 2.131624 43 H 2.446470 6.821236 11.114605 6.183106 6.698333 44 H 8.006793 6.393878 7.112849 4.610724 3.131517 45 H 4.433281 8.694695 12.675486 7.051001 7.968180 46 H 4.908833 7.464021 10.167077 4.009255 6.076312 47 H 6.775795 10.857084 14.537806 8.520384 9.655051 48 H 7.117699 9.921654 12.430361 6.258131 8.184080 6 7 8 9 10 6 N 0.000000 7 N 5.090236 0.000000 8 N 6.964234 2.254399 0.000000 9 N 7.613546 10.703647 12.696963 0.000000 10 C 3.234836 2.975869 4.497714 10.392814 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588742 2.428883 3.608839 10.445510 1.547208 13 C 4.674940 3.425751 4.407558 11.835115 1.535057 14 C 3.025086 5.385344 7.024931 10.102400 2.553699 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524586 4.317593 4.691574 12.934759 2.577534 17 C 5.502849 3.704993 4.720979 12.228995 2.548756 18 C 1.377523 5.990197 7.759633 6.865595 4.443917 19 C 6.854945 5.239803 5.241080 14.231328 3.867771 20 C 6.838027 4.733845 5.264702 13.582221 3.844791 21 C 6.060435 2.199030 1.324460 12.290284 3.602470 22 C 2.315154 6.471043 7.945846 7.773983 4.816202 23 C 7.398527 5.388161 5.486578 14.502762 4.332895 24 C 2.454675 6.708624 8.609472 5.395591 5.555434 25 C 6.400049 1.323738 1.353564 11.740731 4.126172 26 C 3.744737 7.874812 9.663811 4.833288 6.839280 27 C 2.832083 6.534032 8.614544 4.833662 5.624629 28 C 4.879701 8.737863 10.593547 3.511325 7.940686 29 C 4.217398 7.546308 9.641897 3.511309 6.917356 30 C 5.073885 8.595381 10.588089 2.592014 7.979790 31 C 6.468531 9.728617 11.726595 1.163399 9.297900 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971097 2.732558 4.162030 9.472633 2.161034 34 H 4.073256 3.303456 3.919512 11.130273 2.194551 35 H 2.800210 5.292552 7.171691 9.324202 2.831203 36 H 4.064201 5.514765 6.981144 11.070519 2.769908 37 H 3.253509 6.388646 7.984478 10.137269 3.502509 38 H 3.791051 1.918970 4.050319 9.732393 1.934193 39 H 5.277273 3.548285 4.951698 11.529045 2.710643 40 H 7.586064 6.077386 5.799650 15.069929 4.730404 41 H 7.579706 5.307379 5.847978 13.991611 4.714263 42 H 6.414325 3.228223 2.153102 12.899550 4.011331 43 H 3.359212 7.329322 8.687055 7.745222 5.835013 44 H 7.101385 2.103291 2.150387 11.898646 4.960478 45 H 4.108448 8.273223 9.903759 5.634089 7.126628 46 H 2.452413 5.808175 7.969695 5.652281 4.850147 47 H 5.845862 9.678888 11.457190 3.494545 8.916805 48 H 4.846290 7.696593 9.852614 3.494774 7.247783 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587001 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582795 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235292 6.573621 6.148193 26 C 6.172394 6.711940 8.344799 6.612015 4.731268 27 C 5.224576 5.847243 7.072582 5.375653 4.124304 28 C 7.364727 7.843498 9.450378 7.687266 5.979220 29 C 6.587301 7.114793 8.343147 6.648646 5.509907 30 C 7.548363 8.024824 9.455170 7.708295 6.310055 31 C 8.922858 9.347720 10.754841 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767852 1.089768 2.829550 4.236449 3.133505 35 H 2.167193 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607344 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931638 6.400640 5.626443 43 H 4.948403 5.464095 7.199067 5.798119 3.498729 44 H 6.490804 4.461888 5.034045 7.289017 6.983630 45 H 6.359036 6.879056 8.609547 6.922027 4.861910 46 H 4.573180 5.258335 6.231653 4.612115 3.718025 47 H 8.303659 8.740471 10.432155 8.663686 6.875381 48 H 7.050527 7.552820 8.594995 6.975268 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299014 6.832944 4.530032 4.985247 22 C 6.664058 7.300775 1.373746 8.017092 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274904 9.174915 25 C 4.906904 4.337295 7.253851 5.578284 5.069970 26 C 9.134336 9.162817 2.510949 10.499930 10.528426 27 C 8.129784 7.592937 2.482733 9.429861 8.963026 28 C 10.331746 10.158937 3.780363 11.689533 11.537148 29 C 9.451427 8.762192 3.762700 10.734371 10.121744 30 C 10.479807 9.985241 4.273612 11.801960 11.358467 31 C 11.825695 11.203402 5.702207 13.133293 12.566738 32 H 2.738178 3.859479 4.307831 3.970261 4.827056 33 H 4.139901 4.491908 3.634727 5.471532 5.748345 34 H 2.893780 4.122798 4.799492 4.169900 5.117262 35 H 4.547221 3.840707 4.099330 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790502 7.109227 4.386671 5.355548 43 H 7.582528 8.339968 2.220425 8.924873 9.593252 44 H 5.794317 4.888785 7.956048 6.362376 5.527997 45 H 9.254829 9.552125 2.745107 10.623690 10.892628 46 H 7.371381 6.637305 2.671093 8.625688 7.994835 47 H 11.260843 11.187176 4.655543 12.627790 12.564468 48 H 9.793134 8.846777 4.630079 11.020853 10.172430 21 22 23 24 25 21 C 0.000000 22 C 6.881902 0.000000 23 C 5.063880 8.855660 0.000000 24 C 7.827619 2.538461 9.809947 0.000000 25 C 2.090980 7.665361 5.625295 7.948196 0.000000 26 C 8.869128 3.026384 11.110372 1.403718 9.062867 27 C 7.996350 3.776909 9.773106 1.403218 7.763364 28 C 9.908407 4.409871 12.216129 2.425840 9.888824 29 C 9.132431 4.958868 11.008134 2.426748 8.707915 30 C 10.032670 5.218559 12.175433 2.803578 9.731580 31 C 11.259268 6.623474 13.446253 4.232192 10.808416 32 H 4.945082 4.212170 4.845078 5.688501 6.036410 33 H 3.200938 3.826934 6.131359 4.664275 3.871316 34 H 2.646437 4.615832 5.108658 6.064874 4.137499 35 H 6.403971 4.873249 5.722726 4.902776 6.523931 36 H 6.147267 5.781241 4.315747 6.398494 6.582057 37 H 7.005553 4.632302 5.935099 5.352402 7.591964 38 H 3.674879 5.668579 5.125127 5.630429 3.138569 39 H 4.680241 7.284715 3.372950 7.430687 4.273568 40 H 5.044403 8.517358 2.162736 9.989482 6.329236 41 H 5.767357 9.439579 2.145524 9.847001 5.532917 42 H 1.081130 6.952297 5.157145 8.219129 3.150568 43 H 7.618045 1.080610 9.826926 2.948441 8.470732 44 H 3.136696 8.482500 6.216925 8.509217 1.081487 45 H 9.018247 2.729621 11.352680 2.165551 9.438707 46 H 7.395841 4.042902 8.870593 2.147512 7.057181 47 H 10.758820 5.069038 13.205101 3.408739 10.799456 48 H 9.461216 5.900690 11.162486 3.409931 8.811433 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522889 8.394713 33 H 5.737275 4.985716 6.842644 6.223824 7.057533 34 H 7.087436 6.531988 8.309351 7.839592 8.647167 35 H 6.243207 4.689254 7.183883 5.876896 7.031757 36 H 7.694173 6.366663 8.754326 7.608182 8.721872 37 H 6.515642 5.540853 7.612565 6.793021 7.738455 38 H 6.950308 5.295628 7.808288 6.372812 7.561281 39 H 8.816589 7.037918 9.704903 8.114786 9.397448 40 H 11.155675 10.252745 12.394143 11.584676 12.596349 41 H 11.226105 9.504231 12.161905 10.585116 11.875159 42 H 9.192554 8.547986 10.311992 9.739907 10.566387 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622547 8.174564 10.336513 8.997629 10.053744 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252962 0.000000 34 H 10.008982 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526875 1.776025 37 H 9.047406 2.476030 4.855840 4.878031 1.774296 38 H 8.729644 4.034592 2.598106 3.460081 3.490688 39 H 10.546903 4.319927 4.529529 4.581903 3.540352 40 H 13.954416 4.494531 6.149402 4.651211 6.434442 41 H 13.020486 5.807069 6.601173 6.116758 5.550741 42 H 11.839103 4.907536 3.584444 2.546366 6.838152 43 H 6.633717 5.144526 4.666045 5.396510 5.930009 44 H 11.033615 6.968097 4.765888 5.189771 7.119255 45 H 4.581221 6.840290 5.920897 7.093361 6.713321 46 H 4.596591 5.578242 4.518498 6.038766 3.823296 47 H 2.676191 8.953783 7.720526 9.141063 8.206127 48 H 2.676153 8.052311 6.726668 8.371806 6.088270 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929040 6.135529 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410178 7.181037 4.505612 5.348152 4.682229 43 H 6.816212 5.593057 6.662761 8.345200 9.357187 44 H 7.267648 8.338407 3.663386 4.659114 7.148410 45 H 8.007989 6.736590 7.464761 9.317931 11.190503 46 H 5.532241 4.920553 4.403390 6.025989 9.500976 47 H 9.741795 8.530486 8.831862 10.759918 13.294363 48 H 7.851315 7.199949 6.471360 8.093533 11.928980 41 42 43 44 45 41 H 0.000000 42 H 6.227506 0.000000 43 H 10.484701 7.616167 0.000000 44 H 5.801609 4.167719 9.289876 0.000000 45 H 11.662311 9.219360 2.255153 10.080891 0.000000 46 H 8.488831 8.010653 4.795830 7.443659 4.298394 47 H 13.211271 11.115113 4.702438 11.253942 2.452105 48 H 10.531214 10.157203 6.345180 8.983246 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710104970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3112 335. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3009 2029. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001549 -0.000001007 2 9 -0.000000055 -0.000000406 -0.000000398 3 9 -0.000000375 0.000001976 -0.000000063 4 8 -0.000000057 0.000000788 0.000000290 5 7 0.000000551 -0.000000152 0.000001304 6 7 0.000000006 -0.000000333 -0.000000670 7 7 0.000000184 0.000000326 0.000001901 8 7 0.000000533 0.000000167 0.000002229 9 7 0.000000143 -0.000000526 0.000000048 10 6 -0.000000004 0.000000307 0.000000057 11 6 -0.000000242 -0.000000006 -0.000000846 12 6 0.000000166 -0.000000258 0.000000641 13 6 -0.000000126 0.000000737 -0.000000012 14 6 -0.000000499 0.000000673 -0.000001324 15 6 -0.000000173 -0.000000606 -0.000000769 16 6 -0.000000146 0.000000366 -0.000000188 17 6 -0.000000268 0.000001558 0.000000165 18 6 0.000000028 -0.000001062 -0.000000599 19 6 -0.000000223 0.000000779 -0.000000248 20 6 -0.000000323 0.000001979 0.000000208 21 6 0.000000699 -0.000000443 0.000001738 22 6 0.000000081 -0.000001750 -0.000001035 23 6 -0.000000294 0.000001597 -0.000000059 24 6 -0.000000034 -0.000000977 -0.000000569 25 6 0.000000664 0.000000661 0.000002479 26 6 0.000000114 -0.000001586 -0.000000671 27 6 -0.000000028 -0.000000218 -0.000000265 28 6 0.000000159 -0.000001489 -0.000000519 29 6 -0.000000023 -0.000000092 -0.000000123 30 6 0.000000074 -0.000000737 -0.000000235 31 6 0.000000066 -0.000000654 -0.000000068 32 1 -0.000000228 -0.000000321 -0.000001025 33 1 0.000000294 -0.000000673 0.000000641 34 1 0.000000266 -0.000000836 0.000000360 35 1 -0.000000472 0.000001015 -0.000001116 36 1 -0.000000577 0.000001098 -0.000001325 37 1 -0.000000596 0.000000448 -0.000001899 38 1 0.000000075 0.000000862 0.000000865 39 1 -0.000000246 0.000001863 0.000000374 40 1 -0.000000202 0.000000466 -0.000000412 41 1 -0.000000397 0.000002612 0.000000339 42 1 0.000000535 -0.000000813 0.000001606 43 1 0.000000126 -0.000002336 -0.000001066 44 1 0.000000590 0.000000955 0.000002875 45 1 0.000000174 -0.000002182 -0.000000891 46 1 -0.000000105 0.000000284 -0.000000197 47 1 0.000000202 -0.000001986 -0.000000609 48 1 -0.000000063 0.000000477 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002875 RMS 0.000000897 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 0.000000034 Search for a local minimum. Step number 155 out of a maximum of 288 All quantities 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= -2.23D-11 DEPred=-4.98D-12 R= 4.48D+00 Trust test= 4.48D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.81151271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-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 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 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A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00000 -0.00000 3.13417 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98617 0.00000 0.00000 -0.00000 -0.00000 -0.98617 D11 1.10084 -0.00000 0.00000 -0.00000 -0.00000 1.10083 D12 -3.12433 0.00000 0.00000 -0.00000 -0.00000 -3.12433 D13 2.11781 -0.00000 0.00000 -0.00000 -0.00000 2.11781 D14 -2.07837 -0.00000 0.00000 -0.00000 -0.00000 -2.07837 D15 -0.02035 -0.00000 0.00000 -0.00000 -0.00000 -0.02035 D16 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D17 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D18 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D19 0.03714 -0.00000 0.00000 0.00000 0.00000 0.03714 D20 -0.00776 0.00000 0.00000 0.00000 0.00000 -0.00776 D21 -3.11987 0.00000 0.00000 0.00000 0.00000 -3.11986 D22 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D23 -3.13389 -0.00000 0.00000 0.00000 0.00000 -3.13388 D24 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00561 D25 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D26 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00822 D29 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D30 -0.92512 0.00000 0.00000 0.00000 0.00000 -0.92512 D31 1.24543 0.00000 0.00000 0.00000 0.00000 1.24543 D32 -2.98994 0.00000 0.00000 0.00000 0.00000 -2.98993 D33 -2.99522 0.00000 0.00000 0.00000 0.00000 -2.99522 D34 -0.82468 -0.00000 0.00000 0.00000 0.00000 -0.82468 D35 1.22314 0.00000 0.00000 0.00000 0.00000 1.22314 D36 1.17134 -0.00000 0.00000 0.00000 0.00000 1.17134 D37 -2.94130 -0.00000 0.00000 0.00000 0.00000 -2.94130 D38 -0.89348 -0.00000 0.00000 0.00000 0.00000 -0.89348 D39 1.15900 -0.00000 0.00000 -0.00000 -0.00000 1.15900 D40 -0.92547 0.00000 0.00000 -0.00000 -0.00000 -0.92547 D41 -3.02598 0.00000 0.00000 -0.00000 -0.00000 -3.02598 D42 -3.07281 -0.00000 0.00000 -0.00000 -0.00000 -3.07282 D43 1.12590 -0.00000 0.00000 -0.00000 -0.00000 1.12590 D44 -0.97461 -0.00000 0.00000 -0.00000 -0.00000 -0.97461 D45 -0.96650 -0.00000 0.00000 -0.00000 -0.00000 -0.96650 D46 -3.05097 -0.00000 0.00000 -0.00000 -0.00000 -3.05097 D47 1.13171 -0.00000 0.00000 -0.00000 -0.00000 1.13171 D48 -3.09827 -0.00000 0.00000 -0.00000 -0.00000 -3.09828 D49 0.04798 -0.00000 0.00000 -0.00000 -0.00000 0.04798 D50 1.12400 0.00000 0.00000 -0.00000 -0.00000 1.12400 D51 -2.01293 0.00000 0.00000 -0.00000 -0.00000 -2.01293 D52 -0.98887 -0.00000 0.00000 -0.00000 -0.00000 -0.98887 D53 2.15738 -0.00000 0.00000 -0.00000 -0.00000 2.15738 D54 1.12337 0.00000 0.00000 -0.00000 -0.00000 1.12337 D55 -0.97954 0.00000 0.00000 -0.00000 -0.00000 -0.97954 D56 -3.06759 0.00000 0.00000 -0.00000 -0.00000 -3.06759 D57 -1.07617 -0.00000 0.00000 -0.00000 -0.00000 -1.07617 D58 3.10410 -0.00000 0.00000 -0.00000 -0.00000 3.10410 D59 1.01605 -0.00000 0.00000 -0.00000 -0.00000 1.01605 D60 -3.12209 0.00000 0.00000 -0.00000 -0.00000 -3.12209 D61 1.05818 0.00000 0.00000 -0.00000 -0.00000 1.05818 D62 -1.02986 0.00000 0.00000 -0.00000 -0.00000 -1.02986 D63 1.92775 0.00000 0.00000 0.00001 0.00001 1.92776 D64 -1.24532 0.00000 0.00000 0.00001 0.00001 -1.24531 D65 -2.17289 0.00000 0.00000 0.00001 0.00001 -2.17288 D66 0.93723 0.00000 0.00000 0.00001 0.00001 0.93723 D67 -0.10993 0.00000 0.00000 0.00001 0.00001 -0.10992 D68 3.00018 0.00000 0.00000 0.00001 0.00001 3.00019 D69 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D70 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D71 3.13491 -0.00000 0.00000 -0.00000 -0.00000 3.13491 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D74 0.00837 -0.00000 0.00000 0.00000 0.00000 0.00837 D75 0.00433 0.00000 0.00000 0.00000 0.00000 0.00433 D76 -3.12887 0.00000 0.00000 0.00000 0.00000 -3.12887 D77 -3.13788 0.00000 0.00000 -0.00000 -0.00000 -3.13788 D78 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D79 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D80 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D81 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D83 3.13217 -0.00000 0.00000 -0.00000 -0.00000 3.13217 D84 -0.00792 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0.00001 0.00001 0.00979 D103 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00348 D104 -3.13266 0.00000 0.00000 0.00001 0.00001 -3.13265 D105 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D106 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D108 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 -0.00000 -0.00000 3.13437 D112 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.000033 0.000004 NO Predicted change in Energy=-9.786963D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595305 2.560100 2 9 0 -3.572669 -1.272254 1.666717 3 9 0 -6.950207 -1.307323 -1.571070 4 8 0 -0.926174 0.488284 -1.189492 5 7 0 -2.337242 2.045234 0.855960 6 7 0 1.552296 -0.731093 0.280557 7 7 0 -2.056180 2.825216 -0.211354 8 7 0 -3.813783 3.660742 0.926646 9 7 0 8.536332 1.812219 -1.368957 10 6 0 -1.598768 -0.113591 -0.111400 11 6 0 -0.842050 -1.436832 0.230535 12 6 0 -1.565811 0.843144 1.104094 13 6 0 -3.049143 -0.441385 -0.492666 14 6 0 -0.675953 -2.318600 -1.010136 15 6 0 0.497081 -1.198521 0.876670 16 6 0 -3.964459 -0.998945 0.401763 17 6 0 -3.519976 -0.193054 -1.784362 18 6 0 2.634597 -0.650796 1.128936 19 6 0 -5.275869 -1.299030 0.071126 20 6 0 -4.827797 -0.476995 -2.166571 21 6 0 -3.386773 2.555516 1.518534 22 6 0 2.388950 -1.078352 2.411134 23 6 0 -5.685240 -1.026163 -1.225824 24 6 0 3.909275 -0.131163 0.612461 25 6 0 -2.971896 3.777372 -0.126805 26 6 0 5.071613 -0.109702 1.399185 27 6 0 3.974866 0.359443 -0.700560 28 6 0 6.261752 0.388696 0.895833 29 6 0 5.160103 0.859910 -1.215738 30 6 0 6.313196 0.878179 -0.418286 31 6 0 7.538591 1.392822 -0.942206 32 1 0 -1.464042 -1.965962 0.958903 33 1 0 -0.528803 1.131600 1.293855 34 1 0 -1.974405 0.369040 1.996209 35 1 0 -0.042107 -1.822170 -1.746416 36 1 0 -1.646869 -2.529397 -1.465636 37 1 0 -0.212389 -3.269222 -0.733908 38 1 0 -1.187105 1.430081 -1.201683 39 1 0 -2.826933 0.228604 -2.503491 40 1 0 -5.949626 -1.729865 0.802065 41 1 0 -5.179904 -0.279704 -3.172797 42 1 0 -3.793321 2.101918 2.411737 43 1 0 3.058312 -1.114286 3.258708 44 1 0 -3.024263 4.579915 -0.849852 45 1 0 5.054344 -0.489704 2.415203 46 1 0 3.078600 0.343211 -1.310234 47 1 0 7.153842 0.399497 1.512845 48 1 0 5.198796 1.238017 -2.231852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610429 4.273331 6.297522 0.000000 5 N 5.076684 3.631712 6.197544 2.932419 0.000000 6 N 2.562273 5.336624 8.720844 3.129016 4.813272 7 N 5.930684 4.755644 6.548145 2.773972 1.351490 8 N 7.158664 4.994026 6.384153 4.783390 2.189758 9 N 9.352237 12.859129 15.798901 9.556361 11.101314 10 C 3.861746 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673154 2.969669 6.385352 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916997 14 C 3.916887 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481545 17 C 6.260154 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261435 9.979455 4.399057 5.662356 19 C 6.538940 2.333991 2.345268 4.868624 4.520575 20 C 7.406454 4.111189 2.355565 4.136316 4.658347 21 C 5.961511 3.835145 6.096330 4.202547 1.341979 22 C 1.712090 6.011044 10.155306 5.138960 5.874712 23 C 7.499630 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641533 11.139099 5.197338 6.619288 25 C 7.073818 5.392251 6.615662 4.016513 2.090195 26 C 4.702538 8.726208 12.441095 6.559899 7.734983 27 C 4.976473 8.076615 11.085717 4.927053 6.716201 28 C 6.077493 10.003442 13.546880 7.484971 8.757192 29 C 6.293999 9.440126 12.307834 6.097668 7.868107 30 C 6.766618 10.329663 13.491597 7.290765 8.821327 31 C 8.191202 11.720461 14.751662 8.516548 10.059380 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272559 3.896493 7.442484 2.595915 2.072904 34 H 3.416606 2.314489 6.347777 3.355846 2.059477 35 H 4.387104 4.941330 6.929477 2.535732 5.195846 36 H 4.784282 3.885968 5.443342 3.114813 5.176260 37 H 3.821649 4.587195 7.067395 3.851740 5.940212 38 H 5.206644 4.606652 6.390866 0.977350 2.436210 39 H 6.469806 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225283 41 H 8.361934 5.195118 2.599135 4.755788 5.451325 42 H 5.869994 3.462481 6.119771 4.877827 2.131624 43 H 2.446470 6.821239 11.114606 6.183110 6.698341 44 H 8.006802 6.393884 7.112859 4.610724 3.131518 45 H 4.433281 8.694709 12.675492 7.051020 7.968230 46 H 4.908832 7.464003 10.167068 4.009219 6.076234 47 H 6.775795 10.857093 14.537811 8.520397 9.655083 48 H 7.117698 9.921637 12.430352 6.258104 8.184012 6 7 8 9 10 6 N 0.000000 7 N 5.090227 0.000000 8 N 6.964227 2.254399 0.000000 9 N 7.613547 10.703622 12.696936 0.000000 10 C 3.234833 2.975870 4.497713 10.392808 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588737 2.428883 3.608840 10.445496 1.547209 13 C 4.674938 3.425755 4.407559 11.835111 1.535057 14 C 3.025090 5.385344 7.024930 10.102407 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524584 4.317598 4.691577 12.934755 2.577534 17 C 5.502847 3.704998 4.720977 12.228992 2.548756 18 C 1.377523 5.990194 7.759632 6.865595 4.443917 19 C 6.854944 5.239809 5.241083 14.231325 3.867771 20 C 6.838026 4.733850 5.264702 13.582218 3.844791 21 C 6.060428 2.199029 1.324461 12.290262 3.602469 22 C 2.315154 6.471048 7.945856 7.773982 4.816206 23 C 7.398526 5.388168 5.486580 14.502759 4.332896 24 C 2.454675 6.708614 8.609465 5.395591 5.555432 25 C 6.400040 1.323738 1.353564 11.740702 4.126173 26 C 3.744735 7.874834 9.663840 4.833288 6.839288 27 C 2.832085 6.533979 8.614490 4.833662 5.624613 28 C 4.879700 8.737877 10.593567 3.511325 7.940692 29 C 4.217400 7.546254 9.641841 3.511309 6.917341 30 C 5.073885 8.595361 10.588070 2.592014 7.979785 31 C 6.468531 9.728594 11.726571 1.163399 9.297895 32 H 3.329166 4.967446 6.097715 10.940798 2.143590 33 H 2.971089 2.732557 4.162031 9.472618 2.161034 34 H 4.073252 3.303456 3.919513 11.130261 2.194551 35 H 2.800213 5.292552 7.171689 9.324210 2.831203 36 H 4.064203 5.514766 6.981143 11.070527 2.769908 37 H 3.253514 6.388646 7.984477 10.137280 3.502509 38 H 3.791045 1.918970 4.050318 9.732381 1.934193 39 H 5.277271 3.548288 4.951695 11.529042 2.710643 40 H 7.586063 6.077392 5.799654 15.069926 4.730404 41 H 7.579705 5.307384 5.847977 13.991609 4.714263 42 H 6.414320 3.228223 2.153102 12.899532 4.011329 43 H 3.359212 7.329327 8.687066 7.745219 5.835016 44 H 7.101375 2.103291 2.150387 11.898613 4.960479 45 H 4.108444 8.273273 9.903822 5.634089 7.126645 46 H 2.452417 5.808085 7.969604 5.652281 4.850117 47 H 5.845860 9.678919 11.457232 3.494545 8.916816 48 H 4.846293 7.696512 9.852527 3.494774 7.247760 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587008 6.197632 4.757830 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582791 7.052455 5.333107 3.584987 25 C 5.643745 3.478775 4.235296 6.573621 6.148192 26 C 6.172392 6.711959 8.344806 6.612003 4.731267 27 C 5.224579 5.847209 7.072570 5.375674 4.124306 28 C 7.364726 7.843510 9.450383 7.687258 5.979219 29 C 6.587304 7.114761 8.343136 6.648666 5.509908 30 C 7.548364 8.024813 9.455167 7.708301 6.310055 31 C 8.922859 9.347707 10.754837 9.014323 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151375 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626444 43 H 4.948404 5.464102 7.199070 5.798116 3.498729 44 H 6.490804 4.461888 5.034050 7.289017 6.983628 45 H 6.359032 6.879095 8.609560 6.922002 4.861907 46 H 4.573185 5.258276 6.231632 4.612155 3.718027 47 H 8.303657 8.740495 10.432164 8.663670 6.875380 48 H 7.050531 7.552772 8.594978 6.975299 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299012 6.832943 4.530033 4.985245 22 C 6.664060 7.300778 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806559 1.470228 9.274903 9.174915 25 C 4.906910 4.337299 7.253848 5.578291 5.069976 26 C 9.134342 9.162823 2.510949 10.499934 10.528430 27 C 8.129774 7.592927 2.482733 9.429853 8.963019 28 C 10.331750 10.158941 3.780362 11.689537 11.537151 29 C 9.451417 8.762182 3.762700 10.734363 10.121737 30 C 10.479804 9.985238 4.273612 11.801957 11.358466 31 C 11.825691 11.203399 5.702207 13.133290 12.566736 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748346 34 H 2.893780 4.122798 4.799492 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023046 2.901098 4.936318 5.078000 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699275 4.790497 7.109229 4.386668 5.355542 43 H 7.582530 8.339970 2.220425 8.924874 9.593254 44 H 5.794324 4.888791 7.956044 6.362384 5.528004 45 H 9.254841 9.552136 2.745106 10.623700 10.892636 46 H 7.371363 6.637287 2.671093 8.625674 7.994821 47 H 11.260851 11.187184 4.655543 12.627797 12.564475 48 H 9.793118 8.846762 4.630079 11.020840 10.172419 21 22 23 24 25 21 C 0.000000 22 C 6.881912 0.000000 23 C 5.063879 8.855661 0.000000 24 C 7.827614 2.538461 9.809946 0.000000 25 C 2.090980 7.665367 5.625302 7.948186 0.000000 26 C 8.869155 3.026384 11.110376 1.403718 9.062892 27 C 7.996302 3.776907 9.773099 1.403218 7.763306 28 C 9.908426 4.409872 12.216132 2.425840 9.888840 29 C 9.132383 4.958866 11.008126 2.426748 8.707856 30 C 10.032654 5.218558 12.175431 2.803577 9.731557 31 C 11.259249 6.623473 13.446251 4.232192 10.808390 32 H 4.945083 4.212170 4.845077 5.688501 6.036412 33 H 3.200939 3.826941 6.131360 4.664269 3.871316 34 H 2.646437 4.615840 5.108658 6.064871 4.137499 35 H 6.403969 4.873247 5.722726 4.902778 6.523930 36 H 6.147266 5.781238 4.315747 6.398496 6.582059 37 H 7.005553 4.632296 5.935098 5.352405 7.591965 38 H 3.674878 5.668584 5.125128 5.630425 3.138569 39 H 4.680238 7.284718 3.372950 7.430686 4.273570 40 H 5.044405 8.517360 2.162736 9.989481 6.329244 41 H 5.767354 9.439581 2.145524 9.847001 5.532922 42 H 1.081130 6.952308 5.157140 8.219126 3.150568 43 H 7.618056 1.080610 9.826928 2.948440 8.470739 44 H 3.136696 8.482505 6.216934 8.509205 1.081487 45 H 9.018305 2.729624 11.352688 2.165551 9.438763 46 H 7.395760 4.042900 8.870581 2.147512 7.057085 47 H 10.758858 5.069039 13.205107 3.408739 10.799493 48 H 9.461142 5.900688 11.162475 3.409931 8.811342 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143537 8.076899 7.522892 8.394714 33 H 5.737297 4.985675 6.842658 6.223786 7.057521 34 H 7.087454 6.531959 8.309363 7.839564 8.647159 35 H 6.243195 4.689278 7.183875 5.876918 7.031764 36 H 7.694162 6.366682 8.754319 7.608201 8.721878 37 H 6.515622 5.540887 7.612551 6.793053 7.738463 38 H 6.950323 5.295595 7.808299 6.372781 7.561271 39 H 8.816595 7.037908 9.704908 8.114777 9.397446 40 H 11.155679 10.252737 12.394146 11.584668 12.596347 41 H 11.226109 9.504224 12.161908 10.585110 11.875158 42 H 9.192582 8.547944 10.312012 9.739864 10.566374 43 H 2.918972 4.322934 4.254899 5.323123 5.299479 44 H 9.622571 8.174502 10.336528 8.997564 10.053718 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375622 3.252961 0.000000 34 H 10.008972 2.605516 1.778923 0.000000 35 H 8.273447 3.059628 4.266717 4.747886 0.000000 36 H 10.001523 2.495852 4.718873 4.526875 1.776026 37 H 9.047416 2.476030 4.855839 4.878031 1.774296 38 H 8.729633 4.034592 2.598107 3.460081 3.490686 39 H 10.546900 4.319926 4.529530 4.581902 3.540351 40 H 13.954413 4.494530 6.149403 4.651211 6.434442 41 H 13.020484 5.807068 6.601174 6.116757 5.550740 42 H 11.839087 4.907537 3.584446 2.546366 6.838151 43 H 6.633715 5.144525 4.666052 5.396518 5.930006 44 H 11.033585 6.968099 4.765887 5.189772 7.119254 45 H 4.581221 6.840285 5.920943 7.093399 6.713296 46 H 4.596591 5.578248 4.518427 6.038716 3.823342 47 H 2.676191 8.953780 7.720555 9.141087 8.206112 48 H 2.676153 8.052317 6.726613 8.371764 6.088305 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822066 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929040 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410176 7.181037 4.505611 5.348147 4.682227 43 H 6.816209 5.593051 6.662766 8.345202 9.357189 44 H 7.267650 8.338407 3.663386 4.659117 7.148419 45 H 8.007965 6.736549 7.464791 9.317941 11.190512 46 H 5.532277 4.920613 4.403329 6.025970 9.500963 47 H 9.741780 8.530460 8.831883 10.759927 13.294369 48 H 7.851345 7.199997 6.471311 8.093517 11.928968 41 42 43 44 45 41 H 0.000000 42 H 6.227500 0.000000 43 H 10.484703 7.616180 0.000000 44 H 5.801617 4.167719 9.289883 0.000000 45 H 11.662318 9.219419 2.255160 10.080948 0.000000 46 H 8.488819 8.010581 4.795826 7.443557 4.298394 47 H 13.211277 11.115153 4.702440 11.253980 2.452106 48 H 10.531204 10.157136 6.345176 8.983146 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710627331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3478 3086. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3567 846. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 -0.000001613 -0.000001108 2 9 -0.000000013 -0.000000382 -0.000000417 3 9 -0.000000403 0.000001975 -0.000000069 4 8 -0.000000104 0.000000885 0.000000347 5 7 0.000000194 -0.000000031 0.000001334 6 7 -0.000000162 -0.000000456 -0.000000659 7 7 0.000000654 0.000000539 0.000001685 8 7 0.000000752 0.000000001 0.000002705 9 7 0.000000094 -0.000000564 0.000000064 10 6 -0.000000114 0.000000344 0.000000031 11 6 -0.000000201 0.000000010 -0.000000758 12 6 0.000000273 -0.000000490 0.000000514 13 6 -0.000000154 0.000000775 0.000000026 14 6 -0.000000466 0.000000677 -0.000001307 15 6 -0.000000069 -0.000000572 -0.000000797 16 6 -0.000000104 0.000000410 -0.000000235 17 6 -0.000000203 0.000001573 0.000000255 18 6 -0.000000032 -0.000001065 -0.000000801 19 6 -0.000000200 0.000000780 -0.000000237 20 6 -0.000000321 0.000001991 0.000000153 21 6 0.000000411 -0.000000305 0.000001787 22 6 0.000000058 -0.000001731 -0.000000836 23 6 -0.000000322 0.000001566 -0.000000025 24 6 0.000000092 -0.000000933 -0.000000542 25 6 0.000000463 0.000000320 0.000002272 26 6 0.000000112 -0.000001586 -0.000000668 27 6 -0.000000046 -0.000000216 -0.000000304 28 6 0.000000118 -0.000001472 -0.000000504 29 6 0.000000001 -0.000000124 -0.000000133 30 6 0.000000078 -0.000000746 -0.000000241 31 6 0.000000123 -0.000000611 -0.000000079 32 1 -0.000000207 -0.000000321 -0.000001027 33 1 0.000000301 -0.000000643 0.000000632 34 1 0.000000243 -0.000000834 0.000000354 35 1 -0.000000506 0.000000992 -0.000001075 36 1 -0.000000555 0.000001084 -0.000001337 37 1 -0.000000610 0.000000451 -0.000001912 38 1 0.000000086 0.000000869 0.000000895 39 1 -0.000000254 0.000001871 0.000000363 40 1 -0.000000198 0.000000466 -0.000000415 41 1 -0.000000403 0.000002616 0.000000321 42 1 0.000000592 -0.000000752 0.000001472 43 1 0.000000178 -0.000002328 -0.000000998 44 1 0.000000613 0.000000969 0.000002862 45 1 0.000000155 -0.000002142 -0.000000879 46 1 -0.000000107 0.000000258 -0.000000199 47 1 0.000000211 -0.000001964 -0.000000595 48 1 -0.000000066 0.000000458 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002862 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000037 Search for a local minimum. Step number 156 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 2.96D-11 DEPred=-9.79D-12 R=-3.02D+00 Trust test=-3.02D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.07921783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.328511D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595300 2.560095 2 9 0 -3.572668 -1.272263 1.666709 3 9 0 -6.950206 -1.307317 -1.571077 4 8 0 -0.926175 0.488297 -1.189488 5 7 0 -2.337248 2.045229 0.855974 6 7 0 1.552299 -0.731095 0.280552 7 7 0 -2.056192 2.825217 -0.211336 8 7 0 -3.813792 3.660734 0.926675 9 7 0 8.536342 1.812197 -1.368964 10 6 0 -1.598769 -0.113587 -0.111400 11 6 0 -0.842049 -1.436830 0.230527 12 6 0 -1.565814 0.843140 1.104100 13 6 0 -3.049142 -0.441381 -0.492669 14 6 0 -0.675951 -2.318590 -1.010149 15 6 0 0.497082 -1.198520 0.876664 16 6 0 -3.964459 -0.998947 0.401757 17 6 0 -3.519976 -0.193042 -1.784363 18 6 0 2.634597 -0.650793 1.128933 19 6 0 -5.275868 -1.299032 0.071119 20 6 0 -4.827797 -0.476983 -2.166573 21 6 0 -3.386778 2.555505 1.518556 22 6 0 2.388948 -1.078346 2.411132 23 6 0 -5.685239 -1.026158 -1.225829 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971910 3.777369 -0.126780 26 6 0 5.071600 -0.109649 1.399203 27 6 0 3.974884 0.359387 -0.700583 28 6 0 6.261742 0.388743 0.895849 29 6 0 5.160123 0.859848 -1.215762 30 6 0 6.313202 0.878168 -0.418291 31 6 0 7.538599 1.392805 -0.942211 32 1 0 -1.464039 -1.965965 0.958892 33 1 0 -0.528806 1.131598 1.293862 34 1 0 -1.974405 0.369029 1.996213 35 1 0 -0.042105 -1.822155 -1.746426 36 1 0 -1.646865 -2.529386 -1.465651 37 1 0 -0.212385 -3.269213 -0.733926 38 1 0 -1.187109 1.430092 -1.201672 39 1 0 -2.826933 0.228620 -2.503489 40 1 0 -5.949624 -1.729871 0.802055 41 1 0 -5.179904 -0.279686 -3.172799 42 1 0 -3.793320 2.101902 2.411758 43 1 0 3.058308 -1.114281 3.258707 44 1 0 -3.024283 4.579916 -0.849823 45 1 0 5.054318 -0.489604 2.415238 46 1 0 3.078629 0.343116 -1.310271 47 1 0 7.153820 0.399584 1.512877 48 1 0 5.198828 1.237910 -2.231892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439092 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610425 4.273331 6.297522 0.000000 5 N 5.076673 3.631708 6.197541 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129020 4.813279 7 N 5.930676 4.755638 6.548137 2.773971 1.351490 8 N 7.158651 4.994021 6.384151 4.783391 2.189757 9 N 9.352238 12.859133 15.798904 9.556367 11.101334 10 C 3.861741 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673144 2.969667 6.385352 2.407404 1.449722 13 C 5.018739 2.372205 4.138974 2.420093 2.916995 14 C 3.916892 4.080606 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231482 1.352149 3.591915 3.738331 3.481542 17 C 6.260151 3.616268 3.612973 2.746981 3.657879 18 C 2.537916 6.261434 9.979455 4.399057 5.662357 19 C 6.538938 2.333992 2.345268 4.868624 4.520571 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961498 3.835142 6.096331 4.202549 1.341979 22 C 1.712090 6.011042 10.155304 5.138956 5.874705 23 C 7.499628 3.590308 1.341039 4.994355 4.997636 24 C 3.978994 7.641535 11.139099 5.197340 6.619295 25 C 7.073808 5.392244 6.615653 4.016513 2.090194 26 C 4.702538 8.726201 12.441092 6.559891 7.734962 27 C 4.976474 8.076626 11.085723 4.927071 6.716245 28 C 6.077493 10.003438 13.546878 7.484964 8.757178 29 C 6.294000 9.440136 12.307840 6.097685 7.868151 30 C 6.766619 10.329666 13.491599 7.290770 8.821342 31 C 8.191203 11.720465 14.751664 8.516554 10.059398 32 H 2.768308 2.329923 6.077218 3.305788 4.106429 33 H 3.272549 3.896493 7.442483 2.595913 2.072904 34 H 3.416594 2.314488 6.347778 3.355846 2.059476 35 H 4.387107 4.941330 6.929477 2.535734 5.195847 36 H 4.784286 3.885969 5.443343 3.114814 5.176260 37 H 3.821658 4.587195 7.067395 3.851741 5.940212 38 H 5.206638 4.606650 6.390864 0.977350 2.436210 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940888 2.570400 2.609880 5.841366 5.225279 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869979 3.462481 6.119778 4.877829 2.131624 43 H 2.446470 6.821236 11.114604 6.183106 6.698333 44 H 8.006793 6.393877 7.112847 4.610724 3.131517 45 H 4.433281 8.694695 12.675486 7.051002 7.968182 46 H 4.908833 7.464021 10.167078 4.009254 6.076309 47 H 6.775795 10.857084 14.537807 8.520385 9.655053 48 H 7.117699 9.921653 12.430361 6.258130 8.184078 6 7 8 9 10 6 N 0.000000 7 N 5.090237 0.000000 8 N 6.964235 2.254399 0.000000 9 N 7.613546 10.703648 12.696962 0.000000 10 C 3.234836 2.975869 4.497714 10.392814 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588742 2.428883 3.608839 10.445509 1.547208 13 C 4.674940 3.425750 4.407558 11.835115 1.535057 14 C 3.025086 5.385343 7.024931 10.102400 2.553700 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524586 4.317592 4.691574 12.934759 2.577534 17 C 5.502849 3.704992 4.720979 12.228996 2.548756 18 C 1.377523 5.990198 7.759633 6.865595 4.443917 19 C 6.854945 5.239802 5.241080 14.231329 3.867771 20 C 6.838027 4.733843 5.264703 13.582221 3.844791 21 C 6.060435 2.199030 1.324460 12.290283 3.602470 22 C 2.315154 6.471044 7.945846 7.773983 4.816202 23 C 7.398527 5.388160 5.486578 14.502762 4.332895 24 C 2.454675 6.708624 8.609472 5.395591 5.555434 25 C 6.400049 1.323738 1.353564 11.740732 4.126172 26 C 3.744737 7.874814 9.663812 4.833288 6.839280 27 C 2.832083 6.534031 8.614542 4.833662 5.624628 28 C 4.879701 8.737865 10.593548 3.511325 7.940687 29 C 4.217398 7.546307 9.641895 3.511309 6.917355 30 C 5.073885 8.595382 10.588089 2.592014 7.979790 31 C 6.468531 9.728617 11.726595 1.163399 9.297901 32 H 3.329166 4.967444 6.097714 10.940797 2.143590 33 H 2.971097 2.732559 4.162030 9.472632 2.161034 34 H 4.073255 3.303456 3.919512 11.130272 2.194551 35 H 2.800210 5.292552 7.171691 9.324202 2.831204 36 H 4.064201 5.514764 6.981144 11.070519 2.769908 37 H 3.253509 6.388646 7.984478 10.137269 3.502509 38 H 3.791052 1.918969 4.050319 9.732394 1.934193 39 H 5.277273 3.548284 4.951698 11.529046 2.710643 40 H 7.586064 6.077385 5.799649 15.069930 4.730403 41 H 7.579706 5.307378 5.847979 13.991611 4.714263 42 H 6.414324 3.228223 2.153102 12.899549 4.011331 43 H 3.359212 7.329322 8.687054 7.745222 5.835013 44 H 7.101386 2.103291 2.150387 11.898648 4.960477 45 H 4.108447 8.273226 9.903761 5.634089 7.126629 46 H 2.452413 5.808172 7.969691 5.652281 4.850146 47 H 5.845862 9.678891 11.457192 3.494545 8.916806 48 H 4.846290 7.696591 9.852611 3.494774 7.247783 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587001 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582795 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235291 6.573621 6.148193 26 C 6.172394 6.711941 8.344800 6.612014 4.731268 27 C 5.224576 5.847241 7.072581 5.375654 4.124305 28 C 7.364727 7.843498 9.450378 7.687266 5.979220 29 C 6.587302 7.114792 8.343147 6.648647 5.509907 30 C 7.548364 8.024823 9.455170 7.708295 6.310055 31 C 8.922858 9.347719 10.754841 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579913 34 H 2.767852 1.089768 2.829551 4.236449 3.133505 35 H 2.167193 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607344 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931639 6.400641 5.626442 43 H 4.948403 5.464095 7.199067 5.798119 3.498729 44 H 6.490803 4.461888 5.034044 7.289016 6.983630 45 H 6.359036 6.879057 8.609548 6.922026 4.861910 46 H 4.573180 5.258332 6.231652 4.612117 3.718025 47 H 8.303659 8.740472 10.432156 8.663685 6.875381 48 H 7.050527 7.552818 8.594995 6.975269 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299015 6.832943 4.530033 4.985248 22 C 6.664057 7.300775 1.373746 8.017092 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274904 9.174916 25 C 4.906903 4.337294 7.253852 5.578282 5.069969 26 C 9.134336 9.162817 2.510949 10.499930 10.528426 27 C 8.129784 7.592937 2.482733 9.429861 8.963026 28 C 10.331746 10.158938 3.780363 11.689534 11.537148 29 C 9.451427 8.762192 3.762700 10.734371 10.121744 30 C 10.479807 9.985241 4.273612 11.801960 11.358468 31 C 11.825695 11.203402 5.702207 13.133293 12.566739 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139901 4.491908 3.634727 5.471532 5.748345 34 H 2.893780 4.122799 4.799491 4.169901 5.117262 35 H 4.547221 3.840708 4.099331 5.565015 4.988873 36 H 3.346744 3.011415 5.347139 4.128570 3.849932 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023044 2.901096 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699278 4.790503 7.109226 4.386673 5.355550 43 H 7.582527 8.339968 2.220425 8.924872 9.593251 44 H 5.794316 4.888784 7.956049 6.362374 5.527995 45 H 9.254829 9.552126 2.745107 10.623690 10.892628 46 H 7.371381 6.637305 2.671093 8.625688 7.994835 47 H 11.260843 11.187176 4.655543 12.627791 12.564468 48 H 9.793134 8.846777 4.630079 11.020852 10.172430 21 22 23 24 25 21 C 0.000000 22 C 6.881901 0.000000 23 C 5.063881 8.855660 0.000000 24 C 7.827619 2.538461 9.809947 0.000000 25 C 2.090980 7.665361 5.625294 7.948197 0.000000 26 C 8.869129 3.026384 11.110372 1.403718 9.062869 27 C 7.996348 3.776909 9.773106 1.403218 7.763363 28 C 9.908408 4.409871 12.216130 2.425840 9.888826 29 C 9.132429 4.958867 11.008134 2.426748 8.707914 30 C 10.032669 5.218559 12.175433 2.803578 9.731580 31 C 11.259268 6.623474 13.446253 4.232192 10.808417 32 H 4.945082 4.212170 4.845078 5.688501 6.036410 33 H 3.200938 3.826934 6.131359 4.664274 3.871316 34 H 2.646437 4.615832 5.108659 6.064873 4.137499 35 H 6.403971 4.873249 5.722726 4.902776 6.523931 36 H 6.147268 5.781241 4.315747 6.398495 6.582057 37 H 7.005554 4.632302 5.935099 5.352402 7.591964 38 H 3.674879 5.668580 5.125126 5.630430 3.138569 39 H 4.680242 7.284715 3.372950 7.430687 4.273568 40 H 5.044404 8.517358 2.162736 9.989482 6.329235 41 H 5.767358 9.439579 2.145524 9.847001 5.532916 42 H 1.081130 6.952295 5.157147 8.219128 3.150568 43 H 7.618044 1.080610 9.826925 2.948441 8.470732 44 H 3.136696 8.482500 6.216923 8.509218 1.081487 45 H 9.018249 2.729621 11.352680 2.165551 9.438710 46 H 7.395837 4.042902 8.870593 2.147512 7.057178 47 H 10.758821 5.069038 13.205101 3.408739 10.799459 48 H 9.461213 5.900690 11.162486 3.409931 8.811431 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522889 8.394713 33 H 5.737276 4.985714 6.842644 6.223823 7.057533 34 H 7.087436 6.531986 8.309351 7.839590 8.647167 35 H 6.243207 4.689255 7.183883 5.876897 7.031758 36 H 7.694172 6.366664 8.754326 7.608183 8.721873 37 H 6.515641 5.540855 7.612564 6.793023 7.738455 38 H 6.950309 5.295628 7.808290 6.372812 7.561282 39 H 8.816590 7.037918 9.704904 8.114787 9.397449 40 H 11.155675 10.252745 12.394143 11.584676 12.596349 41 H 11.226105 9.504231 12.161905 10.585116 11.875160 42 H 9.192554 8.547984 10.311991 9.739905 10.566385 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622549 8.174563 10.336516 8.997628 10.053745 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252962 0.000000 34 H 10.008981 2.605515 1.778923 0.000000 35 H 8.273440 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526875 1.776025 37 H 9.047406 2.476030 4.855840 4.878031 1.774296 38 H 8.729645 4.034592 2.598105 3.460081 3.490688 39 H 10.546904 4.319927 4.529529 4.581903 3.540352 40 H 13.954416 4.494531 6.149402 4.651211 6.434443 41 H 13.020486 5.807069 6.601173 6.116758 5.550741 42 H 11.839102 4.907536 3.584444 2.546365 6.838153 43 H 6.633717 5.144526 4.666045 5.396509 5.930009 44 H 11.033616 6.968096 4.765888 5.189771 7.119255 45 H 4.581221 6.840290 5.920899 7.093362 6.713320 46 H 4.596591 5.578242 4.518495 6.038763 3.823298 47 H 2.676191 8.953782 7.720528 9.141064 8.206127 48 H 2.676153 8.052312 6.726666 8.371804 6.088272 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929041 6.135529 6.056553 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410179 7.181038 4.505612 5.348153 4.682230 43 H 6.816212 5.593057 6.662761 8.345200 9.357186 44 H 7.267647 8.338407 3.663386 4.659113 7.148408 45 H 8.007988 6.736588 7.464763 9.317931 11.190503 46 H 5.532242 4.920555 4.403389 6.025989 9.500976 47 H 9.741794 8.530485 8.831864 10.759919 13.294363 48 H 7.851316 7.199951 6.471359 8.093533 11.928979 41 42 43 44 45 41 H 0.000000 42 H 6.227508 0.000000 43 H 10.484701 7.616165 0.000000 44 H 5.801608 4.167719 9.289877 0.000000 45 H 11.662311 9.219361 2.255153 10.080895 0.000000 46 H 8.488831 8.010650 4.795830 7.443656 4.298394 47 H 13.211272 11.115114 4.702438 11.253946 2.452105 48 H 10.531215 10.157200 6.345180 8.983244 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710337527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 2469 2095. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3053 234. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000006 -0.000001550 -0.000001008 2 9 -0.000000055 -0.000000407 -0.000000405 3 9 -0.000000377 0.000001974 -0.000000065 4 8 -0.000000018 0.000000762 0.000000276 5 7 0.000000618 -0.000000247 0.000001367 6 7 -0.000000054 -0.000000355 -0.000000624 7 7 0.000000127 0.000000345 0.000001879 8 7 0.000000563 0.000000156 0.000002131 9 7 0.000000142 -0.000000523 0.000000049 10 6 0.000000027 0.000000273 0.000000050 11 6 -0.000000229 -0.000000009 -0.000000813 12 6 0.000000188 -0.000000283 0.000000658 13 6 -0.000000131 0.000000728 0.000000004 14 6 -0.000000506 0.000000692 -0.000001317 15 6 -0.000000155 -0.000000572 -0.000000818 16 6 -0.000000153 0.000000366 -0.000000182 17 6 -0.000000275 0.000001555 0.000000145 18 6 0.000000045 -0.000001034 -0.000000642 19 6 -0.000000221 0.000000777 -0.000000243 20 6 -0.000000326 0.000001981 0.000000205 21 6 0.000000676 -0.000000384 0.000001714 22 6 0.000000088 -0.000001759 -0.000001036 23 6 -0.000000294 0.000001598 -0.000000058 24 6 -0.000000040 -0.000000979 -0.000000577 25 6 0.000000621 0.000000762 0.000002543 26 6 0.000000120 -0.000001587 -0.000000674 27 6 -0.000000027 -0.000000216 -0.000000261 28 6 0.000000163 -0.000001495 -0.000000522 29 6 -0.000000035 -0.000000091 -0.000000116 30 6 0.000000070 -0.000000738 -0.000000231 31 6 0.000000072 -0.000000655 -0.000000072 32 1 -0.000000236 -0.000000318 -0.000001031 33 1 0.000000293 -0.000000671 0.000000644 34 1 0.000000263 -0.000000831 0.000000362 35 1 -0.000000468 0.000001013 -0.000001125 36 1 -0.000000579 0.000001100 -0.000001326 37 1 -0.000000598 0.000000454 -0.000001900 38 1 0.000000066 0.000000872 0.000000860 39 1 -0.000000247 0.000001862 0.000000375 40 1 -0.000000203 0.000000466 -0.000000413 41 1 -0.000000398 0.000002612 0.000000340 42 1 0.000000538 -0.000000825 0.000001615 43 1 0.000000145 -0.000002340 -0.000001048 44 1 0.000000593 0.000000933 0.000002890 45 1 0.000000174 -0.000002184 -0.000000886 46 1 -0.000000100 0.000000283 -0.000000194 47 1 0.000000201 -0.000001984 -0.000000608 48 1 -0.000000063 0.000000476 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002890 RMS 0.000000898 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 0.000000041 Search for a local minimum. Step number 157 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -8.64D-12 DEPred=-9.33D-12 R= 9.26D-01 Trust test= 9.26D-01 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.54919737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-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 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 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-0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.231083D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595306 2.560100 2 9 0 -3.572669 -1.272252 1.666718 3 9 0 -6.950207 -1.307324 -1.571068 4 8 0 -0.926173 0.488282 -1.189493 5 7 0 -2.337241 2.045234 0.855957 6 7 0 1.552296 -0.731093 0.280558 7 7 0 -2.056178 2.825216 -0.211356 8 7 0 -3.813781 3.660744 0.926641 9 7 0 8.536330 1.812224 -1.368956 10 6 0 -1.598768 -0.113592 -0.111400 11 6 0 -0.842051 -1.436833 0.230536 12 6 0 -1.565811 0.843145 1.104093 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675954 -2.318602 -1.010134 15 6 0 0.497081 -1.198521 0.876671 16 6 0 -3.964459 -0.998945 0.401764 17 6 0 -3.519976 -0.193055 -1.784362 18 6 0 2.634596 -0.650796 1.128937 19 6 0 -5.275869 -1.299030 0.071127 20 6 0 -4.827798 -0.476997 -2.166570 21 6 0 -3.386772 2.555517 1.518531 22 6 0 2.388950 -1.078354 2.411135 23 6 0 -5.685241 -1.026164 -1.225822 24 6 0 3.909275 -0.131163 0.612461 25 6 0 -2.971892 3.777372 -0.126809 26 6 0 5.071614 -0.109709 1.399183 27 6 0 3.974863 0.359452 -0.700557 28 6 0 6.261754 0.388690 0.895831 29 6 0 5.160099 0.859921 -1.215734 30 6 0 6.313195 0.878181 -0.418285 31 6 0 7.538590 1.392826 -0.942205 32 1 0 -1.464042 -1.965962 0.958905 33 1 0 -0.528802 1.131600 1.293854 34 1 0 -1.974405 0.369042 1.996209 35 1 0 -0.042108 -1.822173 -1.746414 36 1 0 -1.646870 -2.529399 -1.465634 37 1 0 -0.212390 -3.269224 -0.733905 38 1 0 -1.187104 1.430078 -1.201684 39 1 0 -2.826933 0.228601 -2.503491 40 1 0 -5.949626 -1.729863 0.802067 41 1 0 -5.179904 -0.279707 -3.172797 42 1 0 -3.793321 2.101921 2.411733 43 1 0 3.058313 -1.114288 3.258708 44 1 0 -3.024259 4.579915 -0.849856 45 1 0 5.054347 -0.489720 2.415197 46 1 0 3.078595 0.343226 -1.310228 47 1 0 7.153845 0.399484 1.512840 48 1 0 5.198790 1.238034 -2.231846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610430 4.273331 6.297522 0.000000 5 N 5.076687 3.631712 6.197545 2.932419 0.000000 6 N 2.562273 5.336624 8.720844 3.129015 4.813270 7 N 5.930686 4.755645 6.548147 2.773972 1.351490 8 N 7.158667 4.994026 6.384154 4.783389 2.189758 9 N 9.352237 12.859128 15.798901 9.556359 11.101310 10 C 3.861748 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673156 2.969668 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916886 4.080605 6.379936 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481546 17 C 6.260155 3.616268 3.612973 2.746981 3.657881 18 C 2.537916 6.261434 9.979455 4.399057 5.662355 19 C 6.538941 2.333991 2.345268 4.868624 4.520575 20 C 7.406454 4.111189 2.355565 4.136317 4.658347 21 C 5.961514 3.835145 6.096330 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138960 5.874714 23 C 7.499631 3.590307 1.341039 4.994356 4.997639 24 C 3.978994 7.641533 11.139098 5.197337 6.619286 25 C 7.073820 5.392252 6.615664 4.016513 2.090195 26 C 4.702538 8.726208 12.441096 6.559900 7.734986 27 C 4.976473 8.076613 11.085716 4.927049 6.716193 28 C 6.077493 10.003442 13.546880 7.484971 8.757193 29 C 6.293999 9.440123 12.307832 6.097665 7.868099 30 C 6.766618 10.329662 13.491597 7.290764 8.821323 31 C 8.191202 11.720460 14.751661 8.516546 10.059376 32 H 2.768308 2.329922 6.077218 3.305787 4.106430 33 H 3.272561 3.896493 7.442484 2.595915 2.072904 34 H 3.416609 2.314489 6.347777 3.355846 2.059477 35 H 4.387103 4.941330 6.929477 2.535732 5.195846 36 H 4.784281 3.885968 5.443342 3.114813 5.176260 37 H 3.821648 4.587194 7.067395 3.851739 5.940212 38 H 5.206645 4.606652 6.390867 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225284 41 H 8.361935 5.195118 2.599135 4.755789 5.451325 42 H 5.869997 3.462481 6.119770 4.877827 2.131624 43 H 2.446471 6.821239 11.114607 6.183111 6.698342 44 H 8.006804 6.393885 7.112862 4.610724 3.131518 45 H 4.433281 8.694710 12.675493 7.051022 7.968237 46 H 4.908832 7.463999 10.167066 4.009213 6.076221 47 H 6.775795 10.857094 14.537812 8.520398 9.655087 48 H 7.117698 9.921634 12.430351 6.258099 8.184000 6 7 8 9 10 6 N 0.000000 7 N 5.090225 0.000000 8 N 6.964225 2.254399 0.000000 9 N 7.613547 10.703617 12.696930 0.000000 10 C 3.234832 2.975871 4.497713 10.392806 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562212 12 C 3.588735 2.428883 3.608840 10.445493 1.547209 13 C 4.674937 3.425756 4.407559 11.835110 1.535057 14 C 3.025090 5.385344 7.024930 10.102409 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524583 4.317599 4.691577 12.934754 2.577534 17 C 5.502847 3.704999 4.720978 12.228991 2.548756 18 C 1.377523 5.990193 7.759631 6.865595 4.443917 19 C 6.854943 5.239811 5.241084 14.231324 3.867771 20 C 6.838026 4.733852 5.264702 13.582218 3.844791 21 C 6.060427 2.199029 1.324461 12.290258 3.602469 22 C 2.315154 6.471049 7.945857 7.773982 4.816206 23 C 7.398526 5.388169 5.486580 14.502759 4.332896 24 C 2.454675 6.708612 8.609463 5.395591 5.555431 25 C 6.400038 1.323738 1.353564 11.740695 4.126174 26 C 3.744735 7.874836 9.663843 4.833288 6.839289 27 C 2.832085 6.533970 8.614481 4.833662 5.624610 28 C 4.879700 8.737878 10.593568 3.511325 7.940693 29 C 4.217400 7.546245 9.641831 3.511309 6.917338 30 C 5.073885 8.595357 10.588065 2.592014 7.979784 31 C 6.468531 9.728589 11.726566 1.163399 9.297894 32 H 3.329167 4.967446 6.097715 10.940798 2.143590 33 H 2.971087 2.732557 4.162031 9.472614 2.161034 34 H 4.073251 3.303456 3.919513 11.130259 2.194551 35 H 2.800214 5.292552 7.171689 9.324211 2.831203 36 H 4.064204 5.514767 6.981143 11.070528 2.769908 37 H 3.253515 6.388646 7.984477 10.137283 3.502508 38 H 3.791044 1.918970 4.050317 9.732378 1.934193 39 H 5.277271 3.548289 4.951695 11.529041 2.710643 40 H 7.586062 6.077394 5.799655 15.069925 4.730404 41 H 7.579705 5.307386 5.847977 13.991608 4.714263 42 H 6.414319 3.228223 2.153102 12.899528 4.011329 43 H 3.359212 7.329328 8.687067 7.745219 5.835017 44 H 7.101373 2.103291 2.150387 11.898605 4.960479 45 H 4.108444 8.273279 9.903830 5.634089 7.126648 46 H 2.452418 5.808070 7.969589 5.652281 4.850113 47 H 5.845860 9.678923 11.457237 3.494545 8.916818 48 H 4.846293 7.696498 9.852513 3.494774 7.247757 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439586 22 C 3.914446 4.587009 6.197632 4.757829 2.438891 23 C 5.074063 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582790 7.052455 5.333107 3.584987 25 C 5.643745 3.478775 4.235297 6.573621 6.148192 26 C 6.172392 6.711961 8.344806 6.612001 4.731267 27 C 5.224579 5.847203 7.072568 5.375678 4.124306 28 C 7.364726 7.843511 9.450383 7.687257 5.979219 29 C 6.587304 7.114755 8.343134 6.648669 5.509908 30 C 7.548364 8.024811 9.455166 7.708302 6.310055 31 C 8.922859 9.347705 10.754836 9.014324 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931634 6.400638 5.626444 43 H 4.948404 5.464104 7.199071 5.798115 3.498729 44 H 6.490804 4.461888 5.034051 7.289017 6.983628 45 H 6.359031 6.879100 8.609562 6.921998 4.861907 46 H 4.573185 5.258267 6.231628 4.612161 3.718028 47 H 8.303656 8.740498 10.432165 8.663668 6.875379 48 H 7.050531 7.552764 8.594975 6.975304 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299011 6.832943 4.530033 4.985245 22 C 6.664060 7.300778 1.373746 8.017094 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806559 1.470228 9.274903 9.174914 25 C 4.906912 4.337300 7.253847 5.578292 5.069977 26 C 9.134342 9.162823 2.510949 10.499934 10.528430 27 C 8.129772 7.592925 2.482733 9.429852 8.963017 28 C 10.331750 10.158942 3.780362 11.689537 11.537151 29 C 9.451415 8.762181 3.762700 10.734361 10.121735 30 C 10.479803 9.985238 4.273612 11.801957 11.358465 31 C 11.825690 11.203398 5.702207 13.133289 12.566736 32 H 2.738177 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748346 34 H 2.893779 4.122798 4.799492 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023047 2.901098 4.936317 5.078000 4.221682 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699274 4.790496 7.109229 4.386667 5.355541 43 H 7.582530 8.339971 2.220425 8.924875 9.593254 44 H 5.794325 4.888792 7.956043 6.362386 5.528006 45 H 9.254842 9.552138 2.745106 10.623701 10.892637 46 H 7.371360 6.637284 2.671093 8.625672 7.994819 47 H 11.260852 11.187185 4.655543 12.627798 12.564475 48 H 9.793116 8.846759 4.630079 11.020838 10.172417 21 22 23 24 25 21 C 0.000000 22 C 6.881913 0.000000 23 C 5.063879 8.855662 0.000000 24 C 7.827612 2.538461 9.809946 0.000000 25 C 2.090980 7.665368 5.625304 7.948184 0.000000 26 C 8.869159 3.026385 11.110377 1.403718 9.062894 27 C 7.996294 3.776907 9.773098 1.403218 7.763297 28 C 9.908428 4.409872 12.216133 2.425840 9.888841 29 C 9.132375 4.958866 11.008125 2.426748 8.707845 30 C 10.032650 5.218557 12.175430 2.803577 9.731552 31 C 11.259245 6.623473 13.446250 4.232192 10.808384 32 H 4.945083 4.212170 4.845077 5.688502 6.036412 33 H 3.200940 3.826943 6.131360 4.664267 3.871316 34 H 2.646437 4.615841 5.108658 6.064870 4.137499 35 H 6.403969 4.873246 5.722726 4.902779 6.523930 36 H 6.147266 5.781238 4.315746 6.398497 6.582059 37 H 7.005553 4.632295 5.935098 5.352406 7.591965 38 H 3.674877 5.668585 5.125129 5.630424 3.138569 39 H 4.680238 7.284718 3.372950 7.430686 4.273571 40 H 5.044405 8.517360 2.162736 9.989480 6.329245 41 H 5.767354 9.439581 2.145524 9.847001 5.532924 42 H 1.081130 6.952310 5.157139 8.219125 3.150568 43 H 7.618058 1.080610 9.826928 2.948439 8.470740 44 H 3.136696 8.482506 6.216936 8.509202 1.081487 45 H 9.018313 2.729624 11.352689 2.165551 9.438771 46 H 7.395747 4.042900 8.870579 2.147512 7.057070 47 H 10.758863 5.069039 13.205108 3.408739 10.799497 48 H 9.461129 5.900688 11.162473 3.409931 8.811326 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143537 8.076898 7.522893 8.394714 33 H 5.737299 4.985668 6.842659 6.223780 7.057518 34 H 7.087456 6.531954 8.309364 7.839559 8.647157 35 H 6.243194 4.689282 7.183874 5.876922 7.031765 36 H 7.694160 6.366685 8.754318 7.608204 8.721879 37 H 6.515619 5.540892 7.612549 6.793058 7.738466 38 H 6.950324 5.295590 7.808299 6.372775 7.561269 39 H 8.816596 7.037906 9.704908 8.114775 9.397445 40 H 11.155679 10.252736 12.394146 11.584666 12.596346 41 H 11.226109 9.504223 12.161909 10.585108 11.875158 42 H 9.192586 8.547937 10.312014 9.739857 10.566371 43 H 2.918972 4.322933 4.254899 5.323123 5.299479 44 H 9.622574 8.174492 10.336529 8.997553 10.053713 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375620 3.252961 0.000000 34 H 10.008970 2.605516 1.778923 0.000000 35 H 8.273448 3.059628 4.266717 4.747886 0.000000 36 H 10.001524 2.495852 4.718873 4.526875 1.776026 37 H 9.047418 2.476030 4.855838 4.878031 1.774296 38 H 8.729630 4.034592 2.598107 3.460081 3.490685 39 H 10.546900 4.319926 4.529530 4.581902 3.540351 40 H 13.954412 4.494530 6.149403 4.651210 6.434442 41 H 13.020483 5.807068 6.601175 6.116757 5.550740 42 H 11.839084 4.907537 3.584447 2.546366 6.838150 43 H 6.633714 5.144525 4.666054 5.396520 5.930005 44 H 11.033578 6.968099 4.765887 5.189772 7.119254 45 H 4.581221 6.840284 5.920950 7.093404 6.713293 46 H 4.596591 5.578249 4.518416 6.038708 3.823349 47 H 2.676191 8.953779 7.720558 9.141090 8.206110 48 H 2.676153 8.052317 6.726604 8.371758 6.088310 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929040 6.135529 6.056556 4.951112 0.000000 41 H 4.523036 6.289801 4.769812 2.498563 4.300578 42 H 6.410176 7.181037 4.505610 5.348146 4.682226 43 H 6.816208 5.593050 6.662767 8.345203 9.357189 44 H 7.267650 8.338407 3.663386 4.659119 7.148421 45 H 8.007962 6.736543 7.464795 9.317943 11.190512 46 H 5.532282 4.920623 4.403319 6.025967 9.500961 47 H 9.741778 8.530457 8.831885 10.759928 13.294370 48 H 7.851350 7.200005 6.471302 8.093515 11.928966 41 42 43 44 45 41 H 0.000000 42 H 6.227499 0.000000 43 H 10.484703 7.616183 0.000000 44 H 5.801619 4.167719 9.289883 0.000000 45 H 11.662319 9.219427 2.255161 10.080955 0.000000 46 H 8.488817 8.010570 4.795825 7.443541 4.298394 47 H 13.211278 11.115158 4.702440 11.253984 2.452106 48 H 10.531202 10.157125 6.345175 8.983129 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710891902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1485 494. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3567 846. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000032 -0.000001609 -0.000001110 2 9 -0.000000018 -0.000000384 -0.000000404 3 9 -0.000000395 0.000001978 -0.000000066 4 8 -0.000000137 0.000000896 0.000000357 5 7 0.000000137 0.000000024 0.000001314 6 7 -0.000000131 -0.000000442 -0.000000681 7 7 0.000000711 0.000000537 0.000001649 8 7 0.000000740 -0.000000034 0.000002774 9 7 0.000000090 -0.000000568 0.000000066 10 6 -0.000000130 0.000000365 0.000000037 11 6 -0.000000200 0.000000007 -0.000000779 12 6 0.000000273 -0.000000493 0.000000500 13 6 -0.000000139 0.000000790 0.000000015 14 6 -0.000000461 0.000000665 -0.000001312 15 6 -0.000000069 -0.000000595 -0.000000768 16 6 -0.000000112 0.000000405 -0.000000238 17 6 -0.000000204 0.000001578 0.000000259 18 6 -0.000000043 -0.000001081 -0.000000785 19 6 -0.000000204 0.000000781 -0.000000244 20 6 -0.000000322 0.000001988 0.000000157 21 6 0.000000398 -0.000000299 0.000001811 22 6 0.000000055 -0.000001726 -0.000000831 23 6 -0.000000321 0.000001565 -0.000000026 24 6 0.000000098 -0.000000931 -0.000000531 25 6 0.000000487 0.000000263 0.000002255 26 6 0.000000104 -0.000001586 -0.000000665 27 6 -0.000000048 -0.000000219 -0.000000305 28 6 0.000000111 -0.000001473 -0.000000493 29 6 0.000000003 -0.000000124 -0.000000140 30 6 0.000000076 -0.000000746 -0.000000246 31 6 0.000000137 -0.000000604 -0.000000084 32 1 -0.000000202 -0.000000322 -0.000001025 33 1 0.000000301 -0.000000639 0.000000630 34 1 0.000000243 -0.000000836 0.000000354 35 1 -0.000000508 0.000000993 -0.000001069 36 1 -0.000000554 0.000001082 -0.000001336 37 1 -0.000000610 0.000000449 -0.000001912 38 1 0.000000090 0.000000864 0.000000903 39 1 -0.000000251 0.000001873 0.000000360 40 1 -0.000000196 0.000000467 -0.000000416 41 1 -0.000000401 0.000002617 0.000000321 42 1 0.000000596 -0.000000743 0.000001460 43 1 0.000000167 -0.000002326 -0.000001009 44 1 0.000000613 0.000000981 0.000002849 45 1 0.000000156 -0.000002137 -0.000000883 46 1 -0.000000109 0.000000256 -0.000000202 47 1 0.000000214 -0.000001962 -0.000000594 48 1 -0.000000065 0.000000456 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002849 RMS 0.000000897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000046 Search for a local minimum. Step number 158 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -1.36D-11 DEPred=-1.23D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-3.08245320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 -0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00001 0.00001 3.12068 D3 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D4 3.13416 -0.00000 0.00000 0.00001 0.00001 3.13417 D5 -2.80321 0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 -0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 -0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 -0.00000 0.00000 -0.00000 -0.00000 3.11056 D9 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 0.00000 0.00000 0.00000 0.00000 -0.98616 D11 1.10083 0.00000 0.00000 0.00000 0.00000 1.10084 D12 -3.12433 0.00000 0.00000 0.00000 0.00000 -3.12433 D13 2.11781 0.00000 0.00000 0.00001 0.00001 2.11781 D14 -2.07838 0.00000 0.00000 0.00001 0.00001 -2.07837 D15 -0.02035 0.00000 0.00000 0.00001 0.00001 -0.02035 D16 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D17 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D18 -3.11162 -0.00000 0.00000 -0.00000 -0.00000 -3.11163 D19 0.03714 0.00000 0.00000 -0.00000 -0.00000 0.03714 D20 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D21 -3.11986 -0.00000 0.00000 -0.00001 -0.00001 -3.11987 D22 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D23 -3.13388 0.00000 0.00000 -0.00000 -0.00000 -3.13389 D24 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D25 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D26 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D27 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D29 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D30 -0.92512 -0.00000 0.00000 -0.00000 -0.00000 -0.92512 D31 1.24543 -0.00000 0.00000 -0.00000 -0.00000 1.24543 D32 -2.98993 -0.00000 0.00000 -0.00000 -0.00000 -2.98993 D33 -2.99522 0.00000 0.00000 -0.00000 -0.00000 -2.99522 D34 -0.82468 0.00000 0.00000 0.00000 0.00000 -0.82468 D35 1.22314 -0.00000 0.00000 -0.00000 -0.00000 1.22314 D36 1.17134 0.00000 0.00000 -0.00000 -0.00000 1.17134 D37 -2.94130 0.00000 0.00000 -0.00000 -0.00000 -2.94130 D38 -0.89348 -0.00000 0.00000 -0.00000 -0.00000 -0.89348 D39 1.15900 -0.00000 0.00000 0.00000 0.00000 1.15900 D40 -0.92547 -0.00000 0.00000 0.00000 0.00000 -0.92547 D41 -3.02598 -0.00000 0.00000 0.00000 0.00000 -3.02598 D42 -3.07282 0.00000 0.00000 0.00000 0.00000 -3.07281 D43 1.12590 0.00000 0.00000 0.00000 0.00000 1.12590 D44 -0.97461 0.00000 0.00000 0.00000 0.00000 -0.97461 D45 -0.96650 0.00000 0.00000 0.00000 0.00000 -0.96650 D46 -3.05097 0.00000 0.00000 0.00000 0.00000 -3.05097 D47 1.13171 0.00000 0.00000 0.00000 0.00000 1.13171 D48 -3.09828 0.00000 0.00000 0.00000 0.00000 -3.09827 D49 0.04798 0.00000 0.00000 0.00000 0.00000 0.04798 D50 1.12400 -0.00000 0.00000 0.00000 0.00000 1.12400 D51 -2.01293 -0.00000 0.00000 0.00000 0.00000 -2.01293 D52 -0.98887 0.00000 0.00000 0.00000 0.00000 -0.98887 D53 2.15738 -0.00000 0.00000 0.00000 0.00000 2.15738 D54 1.12337 -0.00000 0.00000 0.00000 0.00000 1.12337 D55 -0.97954 -0.00000 0.00000 0.00000 0.00000 -0.97954 D56 -3.06759 -0.00000 0.00000 0.00000 0.00000 -3.06759 D57 -1.07617 0.00000 0.00000 0.00000 0.00000 -1.07617 D58 3.10410 0.00000 0.00000 0.00000 0.00000 3.10410 D59 1.01605 0.00000 0.00000 0.00000 0.00000 1.01605 D60 -3.12209 0.00000 0.00000 0.00000 0.00000 -3.12209 D61 1.05818 0.00000 0.00000 0.00000 0.00000 1.05818 D62 -1.02986 0.00000 0.00000 0.00000 0.00000 -1.02986 D63 1.92777 -0.00000 0.00000 -0.00001 -0.00001 1.92775 D64 -1.24531 -0.00000 0.00000 -0.00001 -0.00001 -1.24532 D65 -2.17287 -0.00000 0.00000 -0.00001 -0.00001 -2.17289 D66 0.93724 0.00000 0.00000 -0.00001 -0.00001 0.93723 D67 -0.10992 -0.00000 0.00000 -0.00001 -0.00001 -0.10993 D68 3.00019 -0.00000 0.00000 -0.00001 -0.00001 3.00018 D69 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D70 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D71 3.13491 0.00000 0.00000 0.00000 0.00000 3.13491 D72 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D73 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D74 0.00837 0.00000 0.00000 -0.00000 -0.00000 0.00837 D75 0.00433 -0.00000 0.00000 -0.00000 -0.00000 0.00433 D76 -3.12887 -0.00000 0.00000 -0.00000 -0.00000 -3.12887 D77 -3.13788 -0.00000 0.00000 -0.00000 -0.00000 -3.13788 D78 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D79 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D80 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D81 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D82 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D83 3.13217 0.00000 0.00000 0.00000 0.00000 3.13217 D84 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D85 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D86 -3.13714 0.00000 0.00000 -0.00001 -0.00001 -3.13714 D87 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D88 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D89 -3.06415 -0.00000 0.00000 -0.00005 -0.00005 -3.06420 D90 0.07830 -0.00000 0.00000 -0.00005 -0.00005 0.07825 D91 0.08102 -0.00000 0.00000 -0.00006 -0.00006 0.08096 D92 -3.05972 -0.00000 0.00000 -0.00006 -0.00006 -3.05978 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D95 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00235 0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D101 -3.13727 -0.00000 0.00000 -0.00000 -0.00000 -3.13727 D102 0.00979 -0.00000 0.00000 -0.00001 -0.00001 0.00979 D103 0.00348 0.00000 0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 0.00000 -0.00001 -0.00001 -3.13266 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14085 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 0.00000 0.00000 0.00000 0.00000 3.13437 D112 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.380025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595299 2.560094 2 9 0 -3.572667 -1.272263 1.666709 3 9 0 -6.950206 -1.307317 -1.571077 4 8 0 -0.926175 0.488298 -1.189488 5 7 0 -2.337249 2.045228 0.855975 6 7 0 1.552299 -0.731095 0.280551 7 7 0 -2.056193 2.825216 -0.211336 8 7 0 -3.813793 3.660733 0.926677 9 7 0 8.536343 1.812195 -1.368964 10 6 0 -1.598769 -0.113587 -0.111400 11 6 0 -0.842048 -1.436830 0.230526 12 6 0 -1.565813 0.843140 1.104100 13 6 0 -3.049142 -0.441381 -0.492669 14 6 0 -0.675950 -2.318590 -1.010151 15 6 0 0.497082 -1.198520 0.876663 16 6 0 -3.964458 -0.998947 0.401757 17 6 0 -3.519976 -0.193041 -1.784363 18 6 0 2.634597 -0.650793 1.128933 19 6 0 -5.275867 -1.299032 0.071118 20 6 0 -4.827797 -0.476983 -2.166573 21 6 0 -3.386777 2.555505 1.518558 22 6 0 2.388947 -1.078345 2.411132 23 6 0 -5.685239 -1.026157 -1.225830 24 6 0 3.909278 -0.131163 0.612458 25 6 0 -2.971912 3.777368 -0.126779 26 6 0 5.071599 -0.109647 1.399204 27 6 0 3.974885 0.359384 -0.700584 28 6 0 6.261741 0.388745 0.895851 29 6 0 5.160125 0.859844 -1.215763 30 6 0 6.313203 0.878167 -0.418291 31 6 0 7.538600 1.392804 -0.942211 32 1 0 -1.464039 -1.965965 0.958891 33 1 0 -0.528806 1.131598 1.293861 34 1 0 -1.974405 0.369029 1.996213 35 1 0 -0.042105 -1.822154 -1.746427 36 1 0 -1.646865 -2.529385 -1.465652 37 1 0 -0.212385 -3.269212 -0.733928 38 1 0 -1.187110 1.430093 -1.201672 39 1 0 -2.826934 0.228621 -2.503489 40 1 0 -5.949624 -1.729871 0.802055 41 1 0 -5.179904 -0.279685 -3.172798 42 1 0 -3.793319 2.101902 2.411760 43 1 0 3.058308 -1.114280 3.258707 44 1 0 -3.024285 4.579915 -0.849821 45 1 0 5.054316 -0.489598 2.415240 46 1 0 3.078631 0.343111 -1.310273 47 1 0 7.153819 0.399589 1.512879 48 1 0 5.198831 1.237904 -2.231894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439091 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076672 3.631707 6.197541 2.932419 0.000000 6 N 2.562273 5.336626 8.720846 3.129020 4.813280 7 N 5.930675 4.755637 6.548136 2.773970 1.351490 8 N 7.158650 4.994020 6.384151 4.783391 2.189757 9 N 9.352238 12.859134 15.798905 9.556368 11.101336 10 C 3.861741 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089658 6.369626 2.393665 3.840773 12 C 3.673143 2.969667 6.385352 2.407404 1.449722 13 C 5.018739 2.372205 4.138974 2.420093 2.916994 14 C 3.916892 4.080606 6.379937 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023243 4.307640 16 C 5.231482 1.352149 3.591915 3.738331 3.481541 17 C 6.260151 3.616268 3.612973 2.746980 3.657879 18 C 2.537916 6.261435 9.979455 4.399057 5.662357 19 C 6.538937 2.333992 2.345268 4.868624 4.520570 20 C 7.406451 4.111189 2.355565 4.136316 4.658345 21 C 5.961496 3.835141 6.096331 4.202549 1.341979 22 C 1.712089 6.011041 10.155304 5.138956 5.874704 23 C 7.499628 3.590308 1.341039 4.994355 4.997635 24 C 3.978994 7.641535 11.139100 5.197340 6.619295 25 C 7.073807 5.392243 6.615651 4.016513 2.090194 26 C 4.702538 8.726201 12.441092 6.559890 7.734961 27 C 4.976474 8.076627 11.085723 4.927072 6.716248 28 C 6.077493 10.003438 13.546878 7.484964 8.757178 29 C 6.294000 9.440137 12.307840 6.097687 7.868153 30 C 6.766619 10.329666 13.491600 7.290771 8.821344 31 C 8.191203 11.720465 14.751665 8.516554 10.059400 32 H 2.768308 2.329923 6.077218 3.305788 4.106429 33 H 3.272549 3.896493 7.442483 2.595912 2.072904 34 H 3.416593 2.314488 6.347778 3.355846 2.059476 35 H 4.387108 4.941331 6.929478 2.535734 5.195847 36 H 4.784286 3.885969 5.443343 3.114814 5.176260 37 H 3.821659 4.587195 7.067396 3.851741 5.940212 38 H 5.206637 4.606650 6.390864 0.977350 2.436210 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940887 2.570400 2.609880 5.841365 5.225279 41 H 8.361932 5.195118 2.599135 4.755788 5.451323 42 H 5.869977 3.462481 6.119779 4.877829 2.131624 43 H 2.446470 6.821235 11.114604 6.183106 6.698332 44 H 8.006792 6.393875 7.112845 4.610724 3.131517 45 H 4.433280 8.694694 12.675486 7.051002 7.968180 46 H 4.908833 7.464022 10.167078 4.009257 6.076313 47 H 6.775794 10.857083 14.537807 8.520385 9.655051 48 H 7.117699 9.921654 12.430362 6.258132 8.184082 6 7 8 9 10 6 N 0.000000 7 N 5.090238 0.000000 8 N 6.964235 2.254399 0.000000 9 N 7.613546 10.703651 12.696965 0.000000 10 C 3.234837 2.975868 4.497714 10.392814 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588743 2.428883 3.608839 10.445510 1.547208 13 C 4.674940 3.425749 4.407558 11.835116 1.535057 14 C 3.025086 5.385343 7.024931 10.102399 2.553700 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524586 4.317590 4.691573 12.934760 2.577534 17 C 5.502849 3.704990 4.720979 12.228997 2.548756 18 C 1.377523 5.990199 7.759633 6.865595 4.443917 19 C 6.854945 5.239800 5.241079 14.231329 3.867771 20 C 6.838027 4.733842 5.264703 13.582222 3.844791 21 C 6.060435 2.199030 1.324460 12.290284 3.602470 22 C 2.315154 6.471044 7.945845 7.773983 4.816202 23 C 7.398528 5.388158 5.486578 14.502763 4.332895 24 C 2.454675 6.708626 8.609473 5.395591 5.555434 25 C 6.400050 1.323738 1.353564 11.740735 4.126172 26 C 3.744737 7.874814 9.663811 4.833288 6.839280 27 C 2.832083 6.534035 8.614545 4.833662 5.624630 28 C 4.879701 8.737865 10.593547 3.511325 7.940687 29 C 4.217398 7.546311 9.641899 3.511309 6.917357 30 C 5.073885 8.595384 10.588090 2.592014 7.979790 31 C 6.468531 9.728620 11.726597 1.163399 9.297901 32 H 3.329166 4.967444 6.097714 10.940797 2.143590 33 H 2.971097 2.732559 4.162029 9.472632 2.161034 34 H 4.073255 3.303456 3.919512 11.130272 2.194551 35 H 2.800209 5.292552 7.171692 9.324201 2.831204 36 H 4.064201 5.514764 6.981144 11.070519 2.769908 37 H 3.253509 6.388646 7.984478 10.137268 3.502509 38 H 3.791052 1.918969 4.050319 9.732396 1.934193 39 H 5.277273 3.548283 4.951699 11.529046 2.710643 40 H 7.586064 6.077383 5.799648 15.069930 4.730403 41 H 7.579707 5.307376 5.847979 13.991612 4.714263 42 H 6.414324 3.228223 2.153102 12.899549 4.011332 43 H 3.359212 7.329322 8.687052 7.745222 5.835012 44 H 7.101387 2.103291 2.150387 11.898652 4.960477 45 H 4.108448 8.273225 9.903758 5.634089 7.126628 46 H 2.452413 5.808178 7.969697 5.652281 4.850148 47 H 5.845862 9.678890 11.457190 3.494545 8.916805 48 H 4.846290 7.696596 9.852616 3.494774 7.247784 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814345 4.491182 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686861 6.175455 21 C 4.906465 2.533748 3.624962 6.123704 5.439586 22 C 3.914446 4.587000 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582795 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235290 6.573621 6.148193 26 C 6.172394 6.711940 8.344799 6.612015 4.731268 27 C 5.224576 5.847243 7.072582 5.375653 4.124305 28 C 7.364727 7.843498 9.450378 7.687267 5.979220 29 C 6.587302 7.114793 8.343148 6.648646 5.509907 30 C 7.548364 8.024824 9.455171 7.708295 6.310055 31 C 8.922858 9.347720 10.754841 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579913 34 H 2.767852 1.089768 2.829551 4.236449 3.133504 35 H 2.167193 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012734 1.093103 2.717557 38 H 3.223275 2.409256 2.733544 3.788217 3.750411 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607344 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931640 6.400641 5.626442 43 H 4.948403 5.464094 7.199067 5.798120 3.498729 44 H 6.490803 4.461887 5.034043 7.289016 6.983631 45 H 6.359036 6.879055 8.609547 6.922028 4.861910 46 H 4.573180 5.258335 6.231654 4.612114 3.718025 47 H 8.303659 8.740471 10.432156 8.663686 6.875381 48 H 7.050527 7.552821 8.594996 6.975267 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299015 6.832943 4.530033 4.985249 22 C 6.664057 7.300775 1.373746 8.017091 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806561 1.470228 9.274905 9.174916 25 C 4.906902 4.337293 7.253852 5.578281 5.069968 26 C 9.134336 9.162817 2.510949 10.499930 10.528426 27 C 8.129785 7.592937 2.482733 9.429862 8.963027 28 C 10.331746 10.158938 3.780363 11.689533 11.537148 29 C 9.451428 8.762193 3.762700 10.734372 10.121745 30 C 10.479807 9.985242 4.273612 11.801960 11.358468 31 C 11.825696 11.203403 5.702208 13.133293 12.566739 32 H 2.738178 3.859479 4.307831 3.970262 4.827055 33 H 4.139901 4.491908 3.634726 5.471532 5.748345 34 H 2.893780 4.122799 4.799491 4.169901 5.117262 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011416 5.347139 4.128570 3.849932 37 H 4.530115 4.637500 4.293213 5.492592 5.581312 38 H 4.023044 2.901096 4.936319 5.077997 4.221679 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699279 4.790504 7.109225 4.386674 5.355551 43 H 7.582527 8.339968 2.220425 8.924872 9.593251 44 H 5.794314 4.888782 7.956050 6.362372 5.527993 45 H 9.254828 9.552126 2.745107 10.623690 10.892628 46 H 7.371382 6.637306 2.671093 8.625689 7.994836 47 H 11.260843 11.187176 4.655543 12.627790 12.564468 48 H 9.793135 8.846778 4.630079 11.020853 10.172432 21 22 23 24 25 21 C 0.000000 22 C 6.881900 0.000000 23 C 5.063881 8.855659 0.000000 24 C 7.827619 2.538461 9.809948 0.000000 25 C 2.090980 7.665361 5.625292 7.948198 0.000000 26 C 8.869127 3.026384 11.110372 1.403718 9.062868 27 C 7.996350 3.776909 9.773107 1.403218 7.763367 28 C 9.908407 4.409871 12.216130 2.425840 9.888826 29 C 9.132432 4.958867 11.008134 2.426748 8.707919 30 C 10.032670 5.218559 12.175434 2.803578 9.731583 31 C 11.259269 6.623474 13.446254 4.232192 10.808420 32 H 4.945082 4.212170 4.845078 5.688501 6.036410 33 H 3.200938 3.826934 6.131359 4.664274 3.871316 34 H 2.646437 4.615830 5.108659 6.064873 4.137498 35 H 6.403972 4.873249 5.722727 4.902776 6.523931 36 H 6.147268 5.781242 4.315748 6.398495 6.582057 37 H 7.005554 4.632303 5.935099 5.352402 7.591964 38 H 3.674879 5.668580 5.125126 5.630431 3.138569 39 H 4.680243 7.284715 3.372950 7.430687 4.273567 40 H 5.044403 8.517358 2.162736 9.989482 6.329233 41 H 5.767359 9.439579 2.145524 9.847002 5.532915 42 H 1.081130 6.952293 5.157148 8.219128 3.150568 43 H 7.618042 1.080610 9.826925 2.948441 8.470731 44 H 3.136696 8.482500 6.216921 8.509219 1.081487 45 H 9.018245 2.729621 11.352680 2.165551 9.438708 46 H 7.395842 4.042902 8.870594 2.147512 7.057184 47 H 10.758818 5.069038 13.205101 3.408739 10.799458 48 H 9.461217 5.900690 11.162487 3.409931 8.811437 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737275 4.985716 6.842643 6.223824 7.057533 34 H 7.087434 6.531987 8.309349 7.839592 8.647167 35 H 6.243208 4.689254 7.183883 5.876896 7.031757 36 H 7.694173 6.366663 8.754327 7.608182 8.721872 37 H 6.515642 5.540853 7.612565 6.793021 7.738454 38 H 6.950309 5.295631 7.808290 6.372815 7.561283 39 H 8.816590 7.037919 9.704904 8.114788 9.397450 40 H 11.155675 10.252746 12.394143 11.584676 12.596350 41 H 11.226105 9.504232 12.161906 10.585117 11.875160 42 H 9.192551 8.547986 10.311989 9.739907 10.566385 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622549 8.174567 10.336516 8.997633 10.053748 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252963 0.000000 34 H 10.008981 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526875 1.776025 37 H 9.047405 2.476030 4.855840 4.878031 1.774296 38 H 8.729646 4.034592 2.598105 3.460080 3.490688 39 H 10.546905 4.319927 4.529529 4.581903 3.540352 40 H 13.954417 4.494531 6.149403 4.651211 6.434443 41 H 13.020487 5.807069 6.601173 6.116759 5.550741 42 H 11.839102 4.907537 3.584444 2.546365 6.838153 43 H 6.633717 5.144526 4.666044 5.396507 5.930009 44 H 11.033620 6.968096 4.765888 5.189771 7.119255 45 H 4.581221 6.840290 5.920897 7.093359 6.713321 46 H 4.596591 5.578242 4.518498 6.038766 3.823296 47 H 2.676191 8.953783 7.720526 9.141062 8.206128 48 H 2.676153 8.052311 6.726669 8.371806 6.088270 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929042 6.135530 6.056553 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410180 7.181038 4.505613 5.348154 4.682231 43 H 6.816212 5.593058 6.662761 8.345200 9.357186 44 H 7.267647 8.338406 3.663386 4.659112 7.148406 45 H 8.007989 6.736591 7.464762 9.317931 11.190502 46 H 5.532240 4.920552 4.403393 6.025990 9.500977 47 H 9.741795 8.530486 8.831864 10.759919 13.294363 48 H 7.851315 7.199948 6.471362 8.093535 11.928980 41 42 43 44 45 41 H 0.000000 42 H 6.227509 0.000000 43 H 10.484700 7.616163 0.000000 44 H 5.801606 4.167719 9.289877 0.000000 45 H 11.662311 9.219356 2.255153 10.080893 0.000000 46 H 8.488832 8.010654 4.795830 7.443663 4.298394 47 H 13.211272 11.115111 4.702438 11.253946 2.452105 48 H 10.531216 10.157203 6.345180 8.983251 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710424045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 3518 2981. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3400 709. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001550 -0.000000997 2 9 -0.000000052 -0.000000406 -0.000000421 3 9 -0.000000386 0.000001971 -0.000000069 4 8 0.000000018 0.000000744 0.000000264 5 7 0.000000674 -0.000000295 0.000001400 6 7 -0.000000075 -0.000000362 -0.000000608 7 7 0.000000054 0.000000341 0.000001909 8 7 0.000000565 0.000000182 0.000002056 9 7 0.000000143 -0.000000520 0.000000049 10 6 0.000000044 0.000000250 0.000000045 11 6 -0.000000236 -0.000000005 -0.000000804 12 6 0.000000185 -0.000000274 0.000000678 13 6 -0.000000148 0.000000710 0.000000011 14 6 -0.000000512 0.000000702 -0.000001316 15 6 -0.000000152 -0.000000550 -0.000000841 16 6 -0.000000142 0.000000370 -0.000000177 17 6 -0.000000272 0.000001548 0.000000143 18 6 0.000000051 -0.000001019 -0.000000650 19 6 -0.000000217 0.000000775 -0.000000236 20 6 -0.000000323 0.000001984 0.000000203 21 6 0.000000697 -0.000000393 0.000001689 22 6 0.000000090 -0.000001767 -0.000001044 23 6 -0.000000296 0.000001600 -0.000000057 24 6 -0.000000045 -0.000000983 -0.000000586 25 6 0.000000615 0.000000831 0.000002566 26 6 0.000000125 -0.000001585 -0.000000676 27 6 -0.000000026 -0.000000216 -0.000000258 28 6 0.000000168 -0.000001497 -0.000000525 29 6 -0.000000041 -0.000000090 -0.000000113 30 6 0.000000066 -0.000000740 -0.000000225 31 6 0.000000073 -0.000000656 -0.000000074 32 1 -0.000000241 -0.000000318 -0.000001031 33 1 0.000000293 -0.000000676 0.000000648 34 1 0.000000263 -0.000000828 0.000000361 35 1 -0.000000465 0.000001013 -0.000001132 36 1 -0.000000581 0.000001102 -0.000001325 37 1 -0.000000597 0.000000455 -0.000001899 38 1 0.000000061 0.000000880 0.000000848 39 1 -0.000000251 0.000001859 0.000000379 40 1 -0.000000206 0.000000466 -0.000000413 41 1 -0.000000401 0.000002612 0.000000339 42 1 0.000000535 -0.000000834 0.000001629 43 1 0.000000152 -0.000002342 -0.000001042 44 1 0.000000592 0.000000924 0.000002899 45 1 0.000000175 -0.000002189 -0.000000884 46 1 -0.000000098 0.000000285 -0.000000191 47 1 0.000000200 -0.000001985 -0.000000610 48 1 -0.000000062 0.000000478 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002899 RMS 0.000000899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000051 Search for a local minimum. Step number 159 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -1.82D-12 DEPred=-1.38D-11 R= 1.32D-01 Trust test= 1.32D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.77851526D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 -0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 -0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00001 -0.00001 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00001 -0.00001 3.13416 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 -0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98616 -0.00000 0.00000 -0.00000 -0.00000 -0.98617 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D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.703317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595308 2.560101 2 9 0 -3.572669 -1.272251 1.666719 3 9 0 -6.950208 -1.307325 -1.571067 4 8 0 -0.926173 0.488280 -1.189494 5 7 0 -2.337239 2.045235 0.855955 6 7 0 1.552295 -0.731093 0.280559 7 7 0 -2.056175 2.825216 -0.211359 8 7 0 -3.813779 3.660745 0.926637 9 7 0 8.536329 1.812227 -1.368955 10 6 0 -1.598768 -0.113592 -0.111401 11 6 0 -0.842051 -1.436833 0.230537 12 6 0 -1.565810 0.843145 1.104092 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675955 -2.318604 -1.010133 15 6 0 0.497080 -1.198521 0.876672 16 6 0 -3.964459 -0.998944 0.401764 17 6 0 -3.519976 -0.193057 -1.784362 18 6 0 2.634596 -0.650797 1.128937 19 6 0 -5.275869 -1.299030 0.071129 20 6 0 -4.827798 -0.476999 -2.166570 21 6 0 -3.386771 2.555519 1.518528 22 6 0 2.388951 -1.078355 2.411135 23 6 0 -5.685241 -1.026165 -1.225821 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971890 3.777373 -0.126813 26 6 0 5.071616 -0.109716 1.399180 27 6 0 3.974860 0.359459 -0.700554 28 6 0 6.261755 0.388684 0.895829 29 6 0 5.160096 0.859929 -1.215731 30 6 0 6.313194 0.878183 -0.418285 31 6 0 7.538588 1.392829 -0.942204 32 1 0 -1.464043 -1.965962 0.958906 33 1 0 -0.528801 1.131600 1.293853 34 1 0 -1.974405 0.369043 1.996208 35 1 0 -0.042109 -1.822175 -1.746413 36 1 0 -1.646870 -2.529401 -1.465632 37 1 0 -0.212391 -3.269225 -0.733902 38 1 0 -1.187103 1.430077 -1.201686 39 1 0 -2.826933 0.228598 -2.503492 40 1 0 -5.949626 -1.729862 0.802069 41 1 0 -5.179905 -0.279709 -3.172796 42 1 0 -3.793321 2.101923 2.411730 43 1 0 3.058313 -1.114289 3.258708 44 1 0 -3.024255 4.579916 -0.849860 45 1 0 5.054351 -0.489733 2.415193 46 1 0 3.078591 0.343239 -1.310223 47 1 0 7.153848 0.399472 1.512836 48 1 0 5.198786 1.238048 -2.231840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610431 4.273331 6.297522 0.000000 5 N 5.076688 3.631713 6.197546 2.932419 0.000000 6 N 2.562273 5.336623 8.720844 3.129015 4.813269 7 N 5.930688 4.755645 6.548149 2.773972 1.351490 8 N 7.158669 4.994027 6.384155 4.783389 2.189758 9 N 9.352237 12.859126 15.798900 9.556358 11.101306 10 C 3.861748 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673158 2.969668 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916886 4.080605 6.379936 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307639 16 C 5.231487 1.352149 3.591915 3.738332 3.481546 17 C 6.260155 3.616268 3.612973 2.746981 3.657881 18 C 2.537916 6.261434 9.979455 4.399057 5.662355 19 C 6.538941 2.333991 2.345268 4.868624 4.520576 20 C 7.406455 4.111189 2.355565 4.136317 4.658348 21 C 5.961516 3.835146 6.096330 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138961 5.874715 23 C 7.499631 3.590307 1.341039 4.994356 4.997640 24 C 3.978994 7.641532 11.139098 5.197336 6.619285 25 C 7.073822 5.392253 6.615666 4.016513 2.090195 26 C 4.702538 8.726209 12.441096 6.559901 7.734988 27 C 4.976473 8.076611 11.085715 4.927046 6.716187 28 C 6.077493 10.003443 13.546880 7.484971 8.757194 29 C 6.293999 9.440121 12.307832 6.097663 7.868092 30 C 6.766618 10.329661 13.491596 7.290763 8.821321 31 C 8.191202 11.720459 14.751661 8.516545 10.059373 32 H 2.768307 2.329922 6.077217 3.305787 4.106430 33 H 3.272563 3.896493 7.442484 2.595915 2.072904 34 H 3.416611 2.314488 6.347777 3.355846 2.059477 35 H 4.387103 4.941330 6.929477 2.535732 5.195846 36 H 4.784281 3.885968 5.443342 3.114813 5.176261 37 H 3.821646 4.587194 7.067395 3.851739 5.940212 38 H 5.206646 4.606652 6.390867 0.977350 2.436211 39 H 6.469808 4.494366 4.497763 2.325277 3.850436 40 H 6.940890 2.570399 2.609880 5.841366 5.225285 41 H 8.361935 5.195118 2.599135 4.755789 5.451326 42 H 5.870000 3.462482 6.119769 4.877827 2.131624 43 H 2.446471 6.821239 11.114607 6.183111 6.698344 44 H 8.006806 6.393886 7.112865 4.610725 3.131518 45 H 4.433281 8.694711 12.675493 7.051024 7.968242 46 H 4.908832 7.463996 10.167064 4.009208 6.076211 47 H 6.775795 10.857094 14.537812 8.520400 9.655090 48 H 7.117698 9.921632 12.430349 6.258095 8.183991 6 7 8 9 10 6 N 0.000000 7 N 5.090224 0.000000 8 N 6.964224 2.254399 0.000000 9 N 7.613547 10.703612 12.696926 0.000000 10 C 3.234832 2.975871 4.497713 10.392805 0.000000 11 C 2.496691 4.453587 5.941467 10.053296 1.562212 12 C 3.588734 2.428883 3.608840 10.445491 1.547209 13 C 4.674937 3.425757 4.407559 11.835109 1.535057 14 C 3.025091 5.385344 7.024930 10.102410 2.553699 15 C 1.298968 4.888086 6.496036 8.873385 2.558503 16 C 5.524583 4.317600 4.691578 12.934753 2.577534 17 C 5.502846 3.705000 4.720978 12.228991 2.548756 18 C 1.377523 5.990192 7.759631 6.865595 4.443917 19 C 6.854943 5.239812 5.241085 14.231323 3.867771 20 C 6.838025 4.733853 5.264702 13.582217 3.844791 21 C 6.060426 2.199029 1.324461 12.290254 3.602468 22 C 2.315154 6.471050 7.945858 7.773982 4.816207 23 C 7.398525 5.388171 5.486581 14.502758 4.332896 24 C 2.454675 6.708610 8.609462 5.395591 5.555431 25 C 6.400036 1.323738 1.353564 11.740690 4.126174 26 C 3.744735 7.874838 9.663846 4.833288 6.839290 27 C 2.832086 6.533962 8.614473 4.833662 5.624607 28 C 4.879700 8.737878 10.593570 3.511325 7.940693 29 C 4.217400 7.546237 9.641823 3.511309 6.917336 30 C 5.073885 8.595353 10.588062 2.592014 7.979783 31 C 6.468531 9.728584 11.726562 1.163399 9.297893 32 H 3.329167 4.967446 6.097716 10.940799 2.143590 33 H 2.971086 2.732557 4.162031 9.472612 2.161034 34 H 4.073250 3.303456 3.919513 11.130257 2.194551 35 H 2.800214 5.292552 7.171689 9.324213 2.831203 36 H 4.064204 5.514767 6.981143 11.070530 2.769907 37 H 3.253516 6.388646 7.984477 10.137285 3.502508 38 H 3.791043 1.918971 4.050317 9.732376 1.934194 39 H 5.277271 3.548291 4.951695 11.529040 2.710643 40 H 7.586062 6.077395 5.799656 15.069924 4.730404 41 H 7.579705 5.307387 5.847977 13.991608 4.714264 42 H 6.414318 3.228223 2.153102 12.899525 4.011329 43 H 3.359212 7.329329 8.687069 7.745219 5.835018 44 H 7.101371 2.103291 2.150387 11.898599 4.960479 45 H 4.108443 8.273285 9.903837 5.634089 7.126650 46 H 2.452418 5.808058 7.969577 5.652281 4.850109 47 H 5.845860 9.678926 11.457241 3.494545 8.916819 48 H 4.846293 7.696487 9.852500 3.494774 7.247753 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438822 4.406865 2.451882 4.834032 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439586 22 C 3.914446 4.587010 6.197632 4.757829 2.438891 23 C 5.074063 5.088470 2.797945 5.177825 6.532326 24 C 4.942240 5.582789 7.052454 5.333108 3.584987 25 C 5.643745 3.478775 4.235298 6.573622 6.148191 26 C 6.172392 6.711963 8.344807 6.612000 4.731267 27 C 5.224580 5.847198 7.072566 5.375681 4.124306 28 C 7.364726 7.843512 9.450383 7.687256 5.979219 29 C 6.587304 7.114751 8.343132 6.648672 5.509908 30 C 7.548364 8.024810 9.455165 7.708303 6.310055 31 C 8.922859 9.347703 10.754835 9.014325 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579910 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703355 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733547 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147799 5.092094 3.427727 5.607343 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873368 3.931633 6.400638 5.626444 43 H 4.948404 5.464105 7.199071 5.798115 3.498729 44 H 6.490804 4.461888 5.034053 7.289017 6.983628 45 H 6.359030 6.879105 8.609563 6.921995 4.861907 46 H 4.573186 5.258259 6.231625 4.612166 3.718028 47 H 8.303656 8.740501 10.432166 8.663666 6.875379 48 H 7.050532 7.552758 8.594972 6.975308 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299011 6.832943 4.530033 4.985245 22 C 6.664060 7.300778 1.373746 8.017094 8.567291 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274903 9.174914 25 C 4.906913 4.337302 7.253846 5.578294 5.069979 26 C 9.134343 9.162824 2.510949 10.499935 10.528431 27 C 8.129770 7.592924 2.482733 9.429850 8.963016 28 C 10.331751 10.158942 3.780362 11.689537 11.537152 29 C 9.451414 8.762179 3.762700 10.734360 10.121734 30 C 10.479802 9.985237 4.273612 11.801956 11.358465 31 C 11.825689 11.203397 5.702207 13.133288 12.566735 32 H 2.738177 3.859478 4.307831 3.970260 4.827055 33 H 4.139902 4.491910 3.634724 5.471532 5.748346 34 H 2.893779 4.122797 4.799493 4.169899 5.117260 35 H 4.547220 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011414 5.347139 4.128568 3.849931 37 H 4.530113 4.637499 4.293212 5.492591 5.581312 38 H 4.023047 2.901099 4.936317 5.078000 4.221682 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699274 4.790495 7.109229 4.386667 5.355540 43 H 7.582531 8.339971 2.220425 8.924875 9.593254 44 H 5.794327 4.888794 7.956041 6.362388 5.528009 45 H 9.254843 9.552139 2.745106 10.623702 10.892638 46 H 7.371358 6.637282 2.671093 8.625670 7.994817 47 H 11.260853 11.187186 4.655543 12.627798 12.564476 48 H 9.793113 8.846757 4.630079 11.020836 10.172415 21 22 23 24 25 21 C 0.000000 22 C 6.881915 0.000000 23 C 5.063879 8.855662 0.000000 24 C 7.827611 2.538461 9.809946 0.000000 25 C 2.090980 7.665369 5.625306 7.948182 0.000000 26 C 8.869162 3.026385 11.110377 1.403718 9.062897 27 C 7.996288 3.776907 9.773097 1.403218 7.763288 28 C 9.908430 4.409872 12.216133 2.425840 9.888842 29 C 9.132368 4.958865 11.008124 2.426748 8.707837 30 C 10.032648 5.218557 12.175430 2.803577 9.731548 31 C 11.259242 6.623473 13.446249 4.232192 10.808379 32 H 4.945083 4.212170 4.845076 5.688502 6.036413 33 H 3.200940 3.826943 6.131360 4.664266 3.871316 34 H 2.646438 4.615843 5.108657 6.064870 4.137499 35 H 6.403969 4.873246 5.722726 4.902779 6.523930 36 H 6.147266 5.781237 4.315746 6.398497 6.582060 37 H 7.005553 4.632294 5.935098 5.352407 7.591965 38 H 3.674877 5.668586 5.125129 5.630423 3.138569 39 H 4.680237 7.284719 3.372950 7.430685 4.273572 40 H 5.044406 8.517360 2.162736 9.989480 6.329247 41 H 5.767354 9.439581 2.145524 9.847001 5.532925 42 H 1.081130 6.952312 5.157138 8.219125 3.150568 43 H 7.618060 1.080610 9.826928 2.948439 8.470741 44 H 3.136696 8.482506 6.216939 8.509200 1.081487 45 H 9.018321 2.729624 11.352690 2.165551 9.438777 46 H 7.395737 4.042899 8.870577 2.147512 7.057057 47 H 10.758867 5.069039 13.205108 3.408739 10.799501 48 H 9.461119 5.900688 11.162471 3.409931 8.811313 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522893 8.394714 33 H 5.737302 4.985662 6.842661 6.223775 7.057516 34 H 7.087458 6.531950 8.309366 7.839556 8.647156 35 H 6.243192 4.689285 7.183873 5.876925 7.031766 36 H 7.694159 6.366688 8.754317 7.608207 8.721880 37 H 6.515617 5.540897 7.612548 6.793062 7.738467 38 H 6.950326 5.295585 7.808300 6.372771 7.561267 39 H 8.816597 7.037905 9.704909 8.114774 9.397445 40 H 11.155679 10.252735 12.394146 11.584665 12.596345 41 H 11.226110 9.504222 12.161909 10.585108 11.875157 42 H 9.192589 8.547931 10.312017 9.739851 10.566369 43 H 2.918972 4.322933 4.254899 5.323123 5.299478 44 H 9.622576 8.174482 10.336529 8.997543 10.053708 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375617 3.252961 0.000000 34 H 10.008968 2.605516 1.778922 0.000000 35 H 8.273449 3.059628 4.266717 4.747886 0.000000 36 H 10.001525 2.495851 4.718873 4.526875 1.776026 37 H 9.047420 2.476030 4.855838 4.878031 1.774296 38 H 8.729628 4.034592 2.598108 3.460081 3.490685 39 H 10.546899 4.319926 4.529531 4.581902 3.540351 40 H 13.954412 4.494530 6.149403 4.651210 6.434442 41 H 13.020483 5.807068 6.601175 6.116757 5.550740 42 H 11.839081 4.907537 3.584447 2.546367 6.838150 43 H 6.633714 5.144525 4.666055 5.396521 5.930005 44 H 11.033572 6.968099 4.765887 5.189772 7.119254 45 H 4.581221 6.840283 5.920955 7.093409 6.713290 46 H 4.596591 5.578250 4.518407 6.038702 3.823355 47 H 2.676191 8.953779 7.720561 9.141093 8.206108 48 H 2.676153 8.052318 6.726596 8.371752 6.088315 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174313 4.711905 2.413979 0.000000 40 H 4.929040 6.135528 6.056556 4.951112 0.000000 41 H 4.523036 6.289801 4.769812 2.498563 4.300578 42 H 6.410175 7.181036 4.505610 5.348145 4.682226 43 H 6.816208 5.593049 6.662768 8.345204 9.357189 44 H 7.267651 8.338407 3.663386 4.659120 7.148424 45 H 8.007959 6.736538 7.464799 9.317944 11.190513 46 H 5.532287 4.920631 4.403310 6.025965 9.500959 47 H 9.741776 8.530454 8.831887 10.759929 13.294370 48 H 7.851354 7.200012 6.471295 8.093513 11.928964 41 42 43 44 45 41 H 0.000000 42 H 6.227497 0.000000 43 H 10.484704 7.616185 0.000000 44 H 5.801622 4.167719 9.289884 0.000000 45 H 11.662320 9.219435 2.255161 10.080961 0.000000 46 H 8.488816 8.010560 4.795824 7.443527 4.298394 47 H 13.211279 11.115163 4.702441 11.253987 2.452106 48 H 10.531201 10.157116 6.345174 8.983115 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710970138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000001 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2061. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3131 2891. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 3.94D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000039 -0.000001609 -0.000001120 2 9 -0.000000023 -0.000000386 -0.000000385 3 9 -0.000000387 0.000001982 -0.000000062 4 8 -0.000000175 0.000000912 0.000000370 5 7 0.000000079 0.000000065 0.000001288 6 7 -0.000000124 -0.000000441 -0.000000688 7 7 0.000000787 0.000000546 0.000001607 8 7 0.000000737 -0.000000069 0.000002850 9 7 0.000000086 -0.000000571 0.000000067 10 6 -0.000000147 0.000000384 0.000000043 11 6 -0.000000191 0.000000003 -0.000000783 12 6 0.000000282 -0.000000507 0.000000477 13 6 -0.000000122 0.000000809 0.000000007 14 6 -0.000000455 0.000000656 -0.000001313 15 6 -0.000000066 -0.000000612 -0.000000755 16 6 -0.000000123 0.000000402 -0.000000247 17 6 -0.000000205 0.000001585 0.000000264 18 6 -0.000000048 -0.000001093 -0.000000787 19 6 -0.000000208 0.000000783 -0.000000249 20 6 -0.000000325 0.000001985 0.000000157 21 6 0.000000371 -0.000000277 0.000001836 22 6 0.000000056 -0.000001720 -0.000000819 23 6 -0.000000320 0.000001562 -0.000000025 24 6 0.000000105 -0.000000927 -0.000000522 25 6 0.000000492 0.000000197 0.000002239 26 6 0.000000098 -0.000001587 -0.000000663 27 6 -0.000000049 -0.000000220 -0.000000308 28 6 0.000000107 -0.000001472 -0.000000488 29 6 0.000000008 -0.000000126 -0.000000144 30 6 0.000000075 -0.000000745 -0.000000251 31 6 0.000000142 -0.000000600 -0.000000084 32 1 -0.000000195 -0.000000321 -0.000001027 33 1 0.000000300 -0.000000632 0.000000626 34 1 0.000000243 -0.000000837 0.000000354 35 1 -0.000000512 0.000000992 -0.000001062 36 1 -0.000000551 0.000001080 -0.000001337 37 1 -0.000000611 0.000000448 -0.000001914 38 1 0.000000093 0.000000856 0.000000916 39 1 -0.000000247 0.000001877 0.000000356 40 1 -0.000000194 0.000000467 -0.000000416 41 1 -0.000000398 0.000002617 0.000000323 42 1 0.000000601 -0.000000734 0.000001444 43 1 0.000000163 -0.000002324 -0.000001011 44 1 0.000000614 0.000000988 0.000002841 45 1 0.000000154 -0.000002132 -0.000000885 46 1 -0.000000111 0.000000253 -0.000000205 47 1 0.000000216 -0.000001960 -0.000000592 48 1 -0.000000064 0.000000454 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002850 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000057 Search for a local minimum. Step number 160 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -1.36D-12 DEPred=-1.70D-11 R= 8.01D-02 Trust test= 8.01D-02 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-4.65004074D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -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 0.000296 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.021431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595298 2.560094 2 9 0 -3.572667 -1.272264 1.666708 3 9 0 -6.950206 -1.307316 -1.571078 4 8 0 -0.926176 0.488299 -1.189487 5 7 0 -2.337250 2.045227 0.855976 6 7 0 1.552300 -0.731095 0.280551 7 7 0 -2.056196 2.825216 -0.211335 8 7 0 -3.813794 3.660732 0.926681 9 7 0 8.536344 1.812192 -1.368964 10 6 0 -1.598769 -0.113587 -0.111400 11 6 0 -0.842048 -1.436829 0.230525 12 6 0 -1.565814 0.843139 1.104101 13 6 0 -3.049143 -0.441380 -0.492669 14 6 0 -0.675950 -2.318589 -1.010152 15 6 0 0.497083 -1.198520 0.876662 16 6 0 -3.964458 -0.998947 0.401756 17 6 0 -3.519976 -0.193040 -1.784363 18 6 0 2.634597 -0.650793 1.128933 19 6 0 -5.275867 -1.299032 0.071118 20 6 0 -4.827797 -0.476981 -2.166573 21 6 0 -3.386778 2.555503 1.518561 22 6 0 2.388947 -1.078344 2.411132 23 6 0 -5.685239 -1.026156 -1.225830 24 6 0 3.909278 -0.131163 0.612458 25 6 0 -2.971915 3.777367 -0.126777 26 6 0 5.071598 -0.109641 1.399206 27 6 0 3.974888 0.359377 -0.700587 28 6 0 6.261740 0.388750 0.895853 29 6 0 5.160127 0.859837 -1.215765 30 6 0 6.313204 0.878166 -0.418291 31 6 0 7.538601 1.392801 -0.942212 32 1 0 -1.464038 -1.965966 0.958890 33 1 0 -0.528806 1.131598 1.293862 34 1 0 -1.974404 0.369028 1.996214 35 1 0 -0.042104 -1.822152 -1.746428 36 1 0 -1.646864 -2.529384 -1.465654 37 1 0 -0.212384 -3.269211 -0.733930 38 1 0 -1.187111 1.430094 -1.201671 39 1 0 -2.826934 0.228623 -2.503489 40 1 0 -5.949624 -1.729872 0.802054 41 1 0 -5.179904 -0.279683 -3.172799 42 1 0 -3.793318 2.101900 2.411764 43 1 0 3.058307 -1.114279 3.258707 44 1 0 -3.024289 4.579914 -0.849819 45 1 0 5.054313 -0.489587 2.415244 46 1 0 3.078634 0.343100 -1.310278 47 1 0 7.153817 0.399598 1.512883 48 1 0 5.198835 1.237892 -2.231899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439091 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076671 3.631707 6.197540 2.932418 0.000000 6 N 2.562273 5.336627 8.720846 3.129021 4.813281 7 N 5.930674 4.755636 6.548134 2.773970 1.351490 8 N 7.158648 4.994019 6.384150 4.783392 2.189757 9 N 9.352238 12.859135 15.798905 9.556369 11.101338 10 C 3.861740 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089658 6.369626 2.393665 3.840773 12 C 3.673141 2.969667 6.385352 2.407404 1.449722 13 C 5.018738 2.372205 4.138974 2.420092 2.916994 14 C 3.916893 4.080607 6.379937 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023243 4.307640 16 C 5.231482 1.352149 3.591915 3.738331 3.481540 17 C 6.260150 3.616268 3.612973 2.746980 3.657878 18 C 2.537916 6.261435 9.979455 4.399057 5.662358 19 C 6.538937 2.333992 2.345268 4.868623 4.520570 20 C 7.406451 4.111189 2.355565 4.136316 4.658344 21 C 5.961494 3.835141 6.096331 4.202549 1.341979 22 C 1.712089 6.011041 10.155304 5.138956 5.874703 23 C 7.499627 3.590308 1.341039 4.994355 4.997635 24 C 3.978994 7.641535 11.139100 5.197341 6.619296 25 C 7.073806 5.392241 6.615649 4.016512 2.090194 26 C 4.702538 8.726201 12.441092 6.559890 7.734958 27 C 4.976474 8.076628 11.085724 4.927075 6.716253 28 C 6.077493 10.003438 13.546878 7.484964 8.757176 29 C 6.294000 9.440138 12.307841 6.097689 7.868159 30 C 6.766619 10.329667 13.491600 7.290772 8.821346 31 C 8.191203 11.720466 14.751665 8.516556 10.059402 32 H 2.768308 2.329924 6.077219 3.305788 4.106429 33 H 3.272547 3.896493 7.442483 2.595912 2.072904 34 H 3.416591 2.314489 6.347779 3.355845 2.059476 35 H 4.387108 4.941331 6.929478 2.535734 5.195847 36 H 4.784287 3.885970 5.443344 3.114815 5.176260 37 H 3.821660 4.587196 7.067396 3.851742 5.940212 38 H 5.206636 4.606649 6.390863 0.977350 2.436210 39 H 6.469802 4.494366 4.497763 2.325277 3.850435 40 H 6.940887 2.570400 2.609880 5.841365 5.225278 41 H 8.361931 5.195118 2.599135 4.755788 5.451323 42 H 5.869974 3.462481 6.119781 4.877830 2.131624 43 H 2.446470 6.821235 11.114604 6.183106 6.698330 44 H 8.006791 6.393874 7.112841 4.610724 3.131517 45 H 4.433280 8.694693 12.675485 7.051000 7.968175 46 H 4.908833 7.464024 10.167080 4.009261 6.076322 47 H 6.775794 10.857083 14.537806 8.520384 9.655048 48 H 7.117699 9.921656 12.430364 6.258136 8.184090 6 7 8 9 10 6 N 0.000000 7 N 5.090239 0.000000 8 N 6.964236 2.254400 0.000000 9 N 7.613546 10.703655 12.696968 0.000000 10 C 3.234837 2.975868 4.497714 10.392815 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588743 2.428883 3.608839 10.445511 1.547208 13 C 4.674941 3.425747 4.407558 11.835117 1.535057 14 C 3.025086 5.385343 7.024931 10.102399 2.553700 15 C 1.298968 4.888090 6.496036 8.873385 2.558503 16 C 5.524586 4.317589 4.691572 12.934760 2.577534 17 C 5.502850 3.704989 4.720979 12.228997 2.548756 18 C 1.377523 5.990200 7.759633 6.865595 4.443917 19 C 6.854946 5.239799 5.241078 14.231330 3.867771 20 C 6.838028 4.733840 5.264702 13.582223 3.844791 21 C 6.060436 2.199030 1.324460 12.290287 3.602470 22 C 2.315154 6.471043 7.945843 7.773983 4.816202 23 C 7.398528 5.388156 5.486577 14.502764 4.332895 24 C 2.454675 6.708628 8.609474 5.395591 5.555435 25 C 6.400052 1.323738 1.353565 11.740740 4.126171 26 C 3.744737 7.874812 9.663808 4.833288 6.839279 27 C 2.832083 6.534041 8.614552 4.833662 5.624631 28 C 4.879701 8.737865 10.593545 3.511325 7.940686 29 C 4.217398 7.546317 9.641906 3.511309 6.917358 30 C 5.073885 8.595387 10.588093 2.592014 7.979791 31 C 6.468531 9.728624 11.726600 1.163399 9.297902 32 H 3.329166 4.967444 6.097714 10.940797 2.143591 33 H 2.971098 2.732559 4.162029 9.472634 2.161034 34 H 4.073255 3.303456 3.919512 11.130273 2.194551 35 H 2.800209 5.292552 7.171692 9.324201 2.831204 36 H 4.064200 5.514763 6.981145 11.070518 2.769908 37 H 3.253508 6.388645 7.984478 10.137267 3.502509 38 H 3.791054 1.918968 4.050319 9.732398 1.934193 39 H 5.277274 3.548282 4.951699 11.529047 2.710643 40 H 7.586065 6.077381 5.799647 15.069931 4.730403 41 H 7.579707 5.307374 5.847978 13.991613 4.714263 42 H 6.414325 3.228223 2.153102 12.899551 4.011332 43 H 3.359212 7.329321 8.687051 7.745222 5.835012 44 H 7.101389 2.103291 2.150387 11.898657 4.960476 45 H 4.108448 8.273220 9.903752 5.634089 7.126627 46 H 2.452412 5.808188 7.969707 5.652281 4.850151 47 H 5.845862 9.678888 11.457186 3.494545 8.916804 48 H 4.846290 7.696606 9.852626 3.494774 7.247787 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069812 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814345 4.491182 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834034 5.829748 20 C 4.749062 4.804223 2.442711 4.686861 6.175455 21 C 4.906466 2.533748 3.624962 6.123704 5.439586 22 C 3.914446 4.586999 6.197628 4.757834 2.438891 23 C 5.074064 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582795 7.052457 5.333105 3.584987 25 C 5.643744 3.478774 4.235289 6.573620 6.148194 26 C 6.172394 6.711938 8.344799 6.612016 4.731268 27 C 5.224576 5.847246 7.072584 5.375651 4.124304 28 C 7.364727 7.843496 9.450378 7.687267 5.979220 29 C 6.587301 7.114797 8.343149 6.648643 5.509907 30 C 7.548364 8.024825 9.455171 7.708294 6.310055 31 C 8.922858 9.347721 10.754842 9.014315 7.720507 32 H 1.094245 2.814697 2.635135 2.150012 2.107541 33 H 2.797432 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829551 4.236449 3.133504 35 H 2.167193 4.189389 3.538463 1.091014 2.749590 36 H 2.172195 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012734 1.093103 2.717557 38 H 3.223275 2.409255 2.733544 3.788217 3.750412 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607345 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931641 6.400642 5.626442 43 H 4.948403 5.464093 7.199066 5.798120 3.498729 44 H 6.490803 4.461887 5.034042 7.289016 6.983631 45 H 6.359036 6.879051 8.609546 6.922030 4.861910 46 H 4.573179 5.258341 6.231656 4.612110 3.718025 47 H 8.303659 8.740468 10.432155 8.663688 6.875381 48 H 7.050527 7.552826 8.594999 6.975264 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299016 6.832942 4.530032 4.985249 22 C 6.664057 7.300775 1.373746 8.017091 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806561 1.470228 9.274905 9.174916 25 C 4.906900 4.337292 7.253853 5.578279 5.069966 26 C 9.134336 9.162817 2.510949 10.499929 10.528426 27 C 8.129786 7.592939 2.482733 9.429863 8.963028 28 C 10.331746 10.158937 3.780363 11.689533 11.537148 29 C 9.451429 8.762194 3.762700 10.734373 10.121746 30 C 10.479808 9.985242 4.273612 11.801961 11.358469 31 C 11.825696 11.203403 5.702208 13.133294 12.566740 32 H 2.738179 3.859479 4.307831 3.970262 4.827056 33 H 4.139902 4.491908 3.634727 5.471532 5.748345 34 H 2.893780 4.122799 4.799490 4.169901 5.117263 35 H 4.547222 3.840708 4.099331 5.565016 4.988874 36 H 3.346745 3.011416 5.347139 4.128571 3.849932 37 H 4.530115 4.637500 4.293213 5.492592 5.581313 38 H 4.023044 2.901096 4.936320 5.077997 4.221679 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699280 4.790506 7.109224 4.386675 5.355553 43 H 7.582526 8.339967 2.220426 8.924871 9.593251 44 H 5.794312 4.888780 7.956051 6.362369 5.527990 45 H 9.254827 9.552124 2.745107 10.623689 10.892627 46 H 7.371384 6.637308 2.671093 8.625691 7.994838 47 H 11.260842 11.187176 4.655543 12.627790 12.564468 48 H 9.793137 8.846780 4.630079 11.020855 10.172433 21 22 23 24 25 21 C 0.000000 22 C 6.881898 0.000000 23 C 5.063881 8.855659 0.000000 24 C 7.827619 2.538461 9.809948 0.000000 25 C 2.090980 7.665360 5.625290 7.948200 0.000000 26 C 8.869124 3.026383 11.110372 1.403718 9.062866 27 C 7.996355 3.776909 9.773108 1.403218 7.763374 28 C 9.908405 4.409871 12.216130 2.425840 9.888826 29 C 9.132437 4.958868 11.008135 2.426748 8.707926 30 C 10.032672 5.218559 12.175434 2.803578 9.731586 31 C 11.259271 6.623474 13.446254 4.232193 10.808424 32 H 4.945082 4.212170 4.845078 5.688501 6.036409 33 H 3.200937 3.826933 6.131359 4.664275 3.871316 34 H 2.646437 4.615829 5.108660 6.064873 4.137498 35 H 6.403972 4.873250 5.722727 4.902775 6.523931 36 H 6.147269 5.781242 4.315748 6.398494 6.582056 37 H 7.005554 4.632304 5.935099 5.352402 7.591964 38 H 3.674879 5.668579 5.125125 5.630432 3.138569 39 H 4.680243 7.284715 3.372950 7.430687 4.273566 40 H 5.044403 8.517358 2.162736 9.989482 6.329231 41 H 5.767359 9.439578 2.145524 9.847002 5.532913 42 H 1.081130 6.952291 5.157149 8.219127 3.150568 43 H 7.618040 1.080610 9.826925 2.948441 8.470731 44 H 3.136696 8.482500 6.216918 8.509222 1.081487 45 H 9.018239 2.729621 11.352679 2.165551 9.438702 46 H 7.395850 4.042902 8.870596 2.147512 7.057195 47 H 10.758814 5.069038 13.205101 3.408739 10.799455 48 H 9.461225 5.900690 11.162489 3.409931 8.811448 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737272 4.985720 6.842642 6.223828 7.057534 34 H 7.087432 6.531990 8.309348 7.839594 8.647167 35 H 6.243209 4.689251 7.183884 5.876894 7.031757 36 H 7.694174 6.366660 8.754327 7.608180 8.721872 37 H 6.515644 5.540849 7.612566 6.793017 7.738453 38 H 6.950308 5.295635 7.808289 6.372819 7.561285 39 H 8.816589 7.037921 9.704904 8.114789 9.397450 40 H 11.155674 10.252747 12.394143 11.584677 12.596350 41 H 11.226105 9.504232 12.161905 10.585118 11.875161 42 H 9.192547 8.547990 10.311987 9.739911 10.566386 43 H 2.918970 4.322938 4.254899 5.323127 5.299481 44 H 9.622548 8.174575 10.336516 8.997642 10.053752 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375638 3.252963 0.000000 34 H 10.008982 2.605515 1.778923 0.000000 35 H 8.273438 3.059628 4.266718 4.747886 0.000000 36 H 10.001515 2.495852 4.718874 4.526875 1.776025 37 H 9.047404 2.476030 4.855840 4.878031 1.774296 38 H 8.729648 4.034592 2.598104 3.460080 3.490688 39 H 10.546905 4.319927 4.529528 4.581904 3.540352 40 H 13.954417 4.494532 6.149403 4.651212 6.434444 41 H 13.020487 5.807069 6.601173 6.116759 5.550741 42 H 11.839103 4.907537 3.584443 2.546365 6.838154 43 H 6.633717 5.144526 4.666043 5.396506 5.930010 44 H 11.033625 6.968096 4.765888 5.189771 7.119255 45 H 4.581221 6.840291 5.920892 7.093354 6.713324 46 H 4.596591 5.578241 4.518505 6.038771 3.823291 47 H 2.676191 8.953783 7.720523 9.141059 8.206129 48 H 2.676153 8.052311 6.726674 8.371810 6.088266 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174314 4.711905 2.413976 0.000000 40 H 4.929042 6.135530 6.056552 4.951112 0.000000 41 H 4.523037 6.289802 4.769809 2.498563 4.300578 42 H 6.410181 7.181038 4.505613 5.348156 4.682232 43 H 6.816213 5.593059 6.662760 8.345199 9.357186 44 H 7.267646 8.338406 3.663385 4.659110 7.148403 45 H 8.007992 6.736595 7.464759 9.317930 11.190502 46 H 5.532237 4.920546 4.403400 6.025993 9.500979 47 H 9.741797 8.530489 8.831862 10.759918 13.294362 48 H 7.851311 7.199943 6.471368 8.093537 11.928982 41 42 43 44 45 41 H 0.000000 42 H 6.227511 0.000000 43 H 10.484700 7.616160 0.000000 44 H 5.801603 4.167719 9.289876 0.000000 45 H 11.662310 9.219349 2.255152 10.080888 0.000000 46 H 8.488833 8.010661 4.795830 7.443674 4.298394 47 H 13.211271 11.115106 4.702438 11.253943 2.452105 48 H 10.531217 10.157210 6.345180 8.983263 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743430 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710465580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000001 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3370 687. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 350 253. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001548 -0.000000983 2 9 -0.000000047 -0.000000404 -0.000000441 3 9 -0.000000394 0.000001967 -0.000000073 4 8 0.000000059 0.000000723 0.000000248 5 7 0.000000735 -0.000000337 0.000001434 6 7 -0.000000078 -0.000000360 -0.000000602 7 7 -0.000000032 0.000000329 0.000001949 8 7 0.000000564 0.000000213 0.000001974 9 7 0.000000146 -0.000000517 0.000000049 10 6 0.000000062 0.000000230 0.000000037 11 6 -0.000000248 -0.000000001 -0.000000803 12 6 0.000000176 -0.000000258 0.000000705 13 6 -0.000000165 0.000000689 0.000000019 14 6 -0.000000520 0.000000711 -0.000001316 15 6 -0.000000155 -0.000000533 -0.000000853 16 6 -0.000000130 0.000000371 -0.000000165 17 6 -0.000000272 0.000001540 0.000000135 18 6 0.000000056 -0.000001007 -0.000000645 19 6 -0.000000213 0.000000774 -0.000000231 20 6 -0.000000319 0.000001987 0.000000204 21 6 0.000000726 -0.000000416 0.000001663 22 6 0.000000090 -0.000001775 -0.000001058 23 6 -0.000000296 0.000001604 -0.000000058 24 6 -0.000000054 -0.000000988 -0.000000595 25 6 0.000000618 0.000000909 0.000002587 26 6 0.000000130 -0.000001584 -0.000000678 27 6 -0.000000026 -0.000000216 -0.000000253 28 6 0.000000172 -0.000001500 -0.000000526 29 6 -0.000000049 -0.000000088 -0.000000111 30 6 0.000000063 -0.000000742 -0.000000219 31 6 0.000000075 -0.000000658 -0.000000077 32 1 -0.000000251 -0.000000318 -0.000001029 33 1 0.000000294 -0.000000683 0.000000652 34 1 0.000000263 -0.000000827 0.000000362 35 1 -0.000000460 0.000001015 -0.000001139 36 1 -0.000000585 0.000001106 -0.000001323 37 1 -0.000000595 0.000000456 -0.000001897 38 1 0.000000057 0.000000889 0.000000833 39 1 -0.000000255 0.000001854 0.000000384 40 1 -0.000000208 0.000000465 -0.000000412 41 1 -0.000000403 0.000002611 0.000000338 42 1 0.000000530 -0.000000844 0.000001646 43 1 0.000000153 -0.000002344 -0.000001042 44 1 0.000000590 0.000000917 0.000002907 45 1 0.000000177 -0.000002194 -0.000000883 46 1 -0.000000096 0.000000288 -0.000000189 47 1 0.000000198 -0.000001987 -0.000000612 48 1 -0.000000061 0.000000481 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002907 RMS 0.000000900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000063 Search for a local minimum. Step number 161 out of a maximum of 288 All quantities 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= 5.87D-11 DEPred=-2.02D-11 R=-2.90D+00 Trust test=-2.90D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-5.73319747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 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2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07414 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 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-3.13727 D102 0.00979 0.00000 0.00000 0.00001 0.00001 0.00980 D103 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00348 D104 -3.13266 0.00000 0.00000 0.00001 0.00001 -3.13265 D105 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D106 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D108 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13437 0.00000 0.00000 -0.00001 -0.00001 3.13437 D112 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.459575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595309 2.560101 2 9 0 -3.572669 -1.272250 1.666720 3 9 0 -6.950208 -1.307326 -1.571066 4 8 0 -0.926173 0.488278 -1.189495 5 7 0 -2.337238 2.045236 0.855953 6 7 0 1.552295 -0.731093 0.280560 7 7 0 -2.056173 2.825216 -0.211361 8 7 0 -3.813777 3.660747 0.926633 9 7 0 8.536327 1.812231 -1.368953 10 6 0 -1.598768 -0.113593 -0.111401 11 6 0 -0.842051 -1.436833 0.230538 12 6 0 -1.565810 0.843146 1.104091 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675956 -2.318605 -1.010131 15 6 0 0.497080 -1.198521 0.876673 16 6 0 -3.964459 -0.998944 0.401765 17 6 0 -3.519976 -0.193059 -1.784362 18 6 0 2.634596 -0.650797 1.128938 19 6 0 -5.275869 -1.299030 0.071130 20 6 0 -4.827798 -0.477001 -2.166569 21 6 0 -3.386770 2.555521 1.518524 22 6 0 2.388951 -1.078356 2.411135 23 6 0 -5.685241 -1.026166 -1.225820 24 6 0 3.909274 -0.131162 0.612462 25 6 0 -2.971887 3.777374 -0.126816 26 6 0 5.071617 -0.109724 1.399178 27 6 0 3.974858 0.359468 -0.700550 28 6 0 6.261756 0.388677 0.895826 29 6 0 5.160093 0.859938 -1.215727 30 6 0 6.313193 0.878185 -0.418284 31 6 0 7.538587 1.392831 -0.942203 32 1 0 -1.464043 -1.965961 0.958908 33 1 0 -0.528801 1.131600 1.293852 34 1 0 -1.974406 0.369045 1.996207 35 1 0 -0.042109 -1.822178 -1.746412 36 1 0 -1.646871 -2.529403 -1.465630 37 1 0 -0.212392 -3.269226 -0.733899 38 1 0 -1.187102 1.430075 -1.201688 39 1 0 -2.826933 0.228596 -2.503492 40 1 0 -5.949626 -1.729861 0.802070 41 1 0 -5.179905 -0.279712 -3.172796 42 1 0 -3.793321 2.101925 2.411727 43 1 0 3.058314 -1.114290 3.258708 44 1 0 -3.024251 4.579916 -0.849864 45 1 0 5.054354 -0.489748 2.415187 46 1 0 3.078587 0.343253 -1.310217 47 1 0 7.153851 0.399460 1.512831 48 1 0 5.198781 1.238064 -2.231835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439097 0.000000 3 F 8.755116 4.678916 0.000000 4 O 4.610432 4.273331 6.297523 0.000000 5 N 5.076690 3.631713 6.197546 2.932419 0.000000 6 N 2.562273 5.336622 8.720843 3.129014 4.813268 7 N 5.930689 4.755647 6.548151 2.773973 1.351490 8 N 7.158671 4.994029 6.384156 4.783389 2.189758 9 N 9.352237 12.859125 15.798900 9.556357 11.101303 10 C 3.861749 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089656 6.369625 2.393664 3.840773 12 C 3.673160 2.969668 6.385353 2.407406 1.449722 13 C 5.018745 2.372205 4.138974 2.420093 2.916998 14 C 3.916885 4.080604 6.379935 2.823717 5.028443 15 C 1.749970 4.146379 7.839985 3.023242 4.307639 16 C 5.231487 1.352148 3.591915 3.738332 3.481547 17 C 6.260156 3.616268 3.612973 2.746981 3.657882 18 C 2.537916 6.261433 9.979454 4.399056 5.662354 19 C 6.538941 2.333991 2.345268 4.868624 4.520577 20 C 7.406455 4.111189 2.355565 4.136317 4.658349 21 C 5.961519 3.835146 6.096330 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138961 5.874716 23 C 7.499631 3.590307 1.341039 4.994356 4.997641 24 C 3.978994 7.641532 11.139098 5.197336 6.619284 25 C 7.073824 5.392254 6.615669 4.016513 2.090195 26 C 4.702538 8.726209 12.441096 6.559902 7.734991 27 C 4.976473 8.076609 11.085714 4.927043 6.716180 28 C 6.077493 10.003443 13.546881 7.484972 8.757196 29 C 6.293999 9.440119 12.307831 6.097660 7.868086 30 C 6.766618 10.329660 13.491596 7.290762 8.821318 31 C 8.191202 11.720458 14.751660 8.516544 10.059370 32 H 2.768307 2.329921 6.077217 3.305787 4.106431 33 H 3.272564 3.896492 7.442485 2.595916 2.072904 34 H 3.416613 2.314488 6.347776 3.355847 2.059477 35 H 4.387102 4.941329 6.929477 2.535731 5.195846 36 H 4.784280 3.885967 5.443342 3.114812 5.176261 37 H 3.821645 4.587193 7.067394 3.851739 5.940212 38 H 5.206647 4.606653 6.390868 0.977350 2.436211 39 H 6.469808 4.494366 4.497763 2.325277 3.850436 40 H 6.940890 2.570399 2.609880 5.841366 5.225286 41 H 8.361935 5.195118 2.599135 4.755789 5.451326 42 H 5.870003 3.462482 6.119768 4.877826 2.131624 43 H 2.446471 6.821240 11.114607 6.183112 6.698345 44 H 8.006807 6.393888 7.112868 4.610725 3.131518 45 H 4.433281 8.694713 12.675494 7.051026 7.968249 46 H 4.908832 7.463993 10.167063 4.009202 6.076199 47 H 6.775795 10.857095 14.537813 8.520401 9.655094 48 H 7.117698 9.921629 12.430348 6.258091 8.183981 6 7 8 9 10 6 N 0.000000 7 N 5.090222 0.000000 8 N 6.964223 2.254399 0.000000 9 N 7.613547 10.703607 12.696921 0.000000 10 C 3.234831 2.975872 4.497713 10.392804 0.000000 11 C 2.496691 4.453587 5.941467 10.053297 1.562212 12 C 3.588733 2.428883 3.608840 10.445489 1.547209 13 C 4.674937 3.425759 4.407560 11.835108 1.535057 14 C 3.025091 5.385344 7.024929 10.102411 2.553699 15 C 1.298968 4.888086 6.496036 8.873385 2.558503 16 C 5.524582 4.317602 4.691579 12.934752 2.577534 17 C 5.502846 3.705002 4.720978 12.228990 2.548756 18 C 1.377523 5.990191 7.759630 6.865595 4.443917 19 C 6.854942 5.239814 5.241086 14.231323 3.867771 20 C 6.838025 4.733855 5.264703 13.582217 3.844791 21 C 6.060425 2.199029 1.324461 12.290250 3.602468 22 C 2.315154 6.471050 7.945860 7.773982 4.816207 23 C 7.398525 5.388173 5.486582 14.502758 4.332896 24 C 2.454675 6.708608 8.609460 5.395591 5.555431 25 C 6.400034 1.323738 1.353564 11.740684 4.126174 26 C 3.744735 7.874840 9.663850 4.833288 6.839291 27 C 2.832086 6.533954 8.614465 4.833662 5.624605 28 C 4.879699 8.737879 10.593572 3.511325 7.940694 29 C 4.217400 7.546229 9.641815 3.511309 6.917333 30 C 5.073885 8.595349 10.588058 2.592014 7.979782 31 C 6.468531 9.728580 11.726558 1.163399 9.297892 32 H 3.329167 4.967447 6.097716 10.940799 2.143590 33 H 2.971085 2.732557 4.162031 9.472610 2.161034 34 H 4.073250 3.303456 3.919513 11.130256 2.194551 35 H 2.800215 5.292552 7.171688 9.324214 2.831203 36 H 4.064204 5.514768 6.981143 11.070531 2.769907 37 H 3.253516 6.388647 7.984477 10.137287 3.502508 38 H 3.791042 1.918971 4.050317 9.732373 1.934194 39 H 5.277271 3.548292 4.951695 11.529040 2.710643 40 H 7.586061 6.077397 5.799657 15.069923 4.730404 41 H 7.579705 5.307389 5.847978 13.991608 4.714264 42 H 6.414317 3.228223 2.153102 12.899523 4.011328 43 H 3.359212 7.329329 8.687071 7.745218 5.835018 44 H 7.101369 2.103291 2.150387 11.898592 4.960480 45 H 4.108443 8.273291 9.903846 5.634089 7.126652 46 H 2.452419 5.808045 7.969564 5.652281 4.850104 47 H 5.845859 9.678929 11.457246 3.494545 8.916820 48 H 4.846294 7.696474 9.852487 3.494774 7.247750 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814343 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438822 4.406865 2.451882 4.834032 5.829746 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123701 5.439586 22 C 3.914446 4.587011 6.197633 4.757828 2.438891 23 C 5.074063 5.088470 2.797945 5.177824 6.532326 24 C 4.942240 5.582788 7.052454 5.333108 3.584987 25 C 5.643745 3.478775 4.235299 6.573622 6.148191 26 C 6.172391 6.711966 8.344808 6.611998 4.731267 27 C 5.224580 5.847194 7.072564 5.375684 4.124306 28 C 7.364725 7.843514 9.450384 7.687255 5.979219 29 C 6.587305 7.114746 8.343130 6.648675 5.509908 30 C 7.548364 8.024808 9.455164 7.708304 6.310055 31 C 8.922859 9.347701 10.754834 9.014327 7.720508 32 H 1.094245 2.814696 2.635134 2.150012 2.107542 33 H 2.797429 1.092979 3.466707 4.151374 2.579910 34 H 2.767853 1.089768 2.829549 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240768 2.696819 1.092974 3.442986 37 H 2.164318 4.703355 4.012732 1.093103 2.717556 38 H 3.223274 2.409257 2.733547 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147799 5.092094 3.427727 5.607343 6.468996 41 H 5.633701 5.710889 3.427738 5.396273 7.033532 42 H 5.098077 2.873368 3.931633 6.400638 5.626445 43 H 4.948404 5.464106 7.199072 5.798114 3.498729 44 H 6.490805 4.461888 5.034054 7.289018 6.983627 45 H 6.359030 6.879110 8.609565 6.921992 4.861906 46 H 4.573187 5.258250 6.231622 4.612172 3.718028 47 H 8.303656 8.740504 10.432167 8.663664 6.875379 48 H 7.050532 7.552751 8.594970 6.975312 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299011 6.832943 4.530034 4.985245 22 C 6.664060 7.300779 1.373746 8.017094 8.567291 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274902 9.174914 25 C 4.906915 4.337303 7.253845 5.578297 5.069981 26 C 9.134343 9.162825 2.510949 10.499935 10.528432 27 C 8.129768 7.592922 2.482733 9.429849 8.963015 28 C 10.331751 10.158943 3.780362 11.689537 11.537152 29 C 9.451412 8.762178 3.762700 10.734359 10.121733 30 C 10.479801 9.985237 4.273612 11.801955 11.358464 31 C 11.825689 11.203397 5.702207 13.133287 12.566735 32 H 2.738176 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491910 3.634724 5.471532 5.748347 34 H 2.893778 4.122797 4.799493 4.169899 5.117260 35 H 4.547220 3.840707 4.099331 5.565014 4.988873 36 H 3.346742 3.011414 5.347139 4.128568 3.849930 37 H 4.530113 4.637498 4.293212 5.492590 5.581311 38 H 4.023047 2.901099 4.936317 5.078001 4.221683 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699273 4.790494 7.109230 4.386666 5.355539 43 H 7.582531 8.339972 2.220425 8.924875 9.593255 44 H 5.794329 4.888796 7.956040 6.362391 5.528011 45 H 9.254845 9.552140 2.745106 10.623703 10.892639 46 H 7.371355 6.637279 2.671094 8.625668 7.994815 47 H 11.260854 11.187187 4.655543 12.627799 12.564477 48 H 9.793111 8.846755 4.630079 11.020834 10.172413 21 22 23 24 25 21 C 0.000000 22 C 6.881916 0.000000 23 C 5.063879 8.855662 0.000000 24 C 7.827610 2.538461 9.809946 0.000000 25 C 2.090980 7.665369 5.625308 7.948180 0.000000 26 C 8.869166 3.026385 11.110377 1.403718 9.062899 27 C 7.996281 3.776906 9.773095 1.403218 7.763279 28 C 9.908432 4.409872 12.216133 2.425840 9.888843 29 C 9.132361 4.958865 11.008123 2.426748 8.707827 30 C 10.032645 5.218557 12.175430 2.803577 9.731544 31 C 11.259239 6.623473 13.446249 4.232192 10.808374 32 H 4.945083 4.212170 4.845076 5.688502 6.036413 33 H 3.200940 3.826944 6.131360 4.664265 3.871316 34 H 2.646438 4.615844 5.108657 6.064870 4.137500 35 H 6.403968 4.873245 5.722726 4.902779 6.523930 36 H 6.147265 5.781237 4.315746 6.398497 6.582060 37 H 7.005553 4.632293 5.935097 5.352407 7.591965 38 H 3.674877 5.668586 5.125130 5.630422 3.138569 39 H 4.680237 7.284719 3.372950 7.430685 4.273573 40 H 5.044406 8.517360 2.162736 9.989479 6.329250 41 H 5.767354 9.439581 2.145524 9.847000 5.532928 42 H 1.081130 6.952315 5.157137 8.219124 3.150568 43 H 7.618062 1.080610 9.826928 2.948439 8.470742 44 H 3.136696 8.482507 6.216942 8.509197 1.081487 45 H 9.018329 2.729624 11.352691 2.165551 9.438784 46 H 7.395725 4.042899 8.870575 2.147512 7.057043 47 H 10.758872 5.069039 13.205109 3.408739 10.799505 48 H 9.461108 5.900687 11.162470 3.409931 8.811300 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808400 6.143538 8.076898 7.522894 8.394714 33 H 5.737305 4.985656 6.842662 6.223770 7.057515 34 H 7.087461 6.531947 8.309367 7.839552 8.647155 35 H 6.243191 4.689288 7.183872 5.876928 7.031767 36 H 7.694157 6.366691 8.754316 7.608209 8.721881 37 H 6.515614 5.540902 7.612546 6.793067 7.738469 38 H 6.950327 5.295580 7.808301 6.372766 7.561265 39 H 8.816598 7.037903 9.704910 8.114772 9.397445 40 H 11.155680 10.252733 12.394146 11.584664 12.596345 41 H 11.226110 9.504221 12.161909 10.585107 11.875157 42 H 9.192594 8.547925 10.312020 9.739845 10.566368 43 H 2.918972 4.322932 4.254899 5.323122 5.299478 44 H 9.622578 8.174473 10.336530 8.997532 10.053703 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375615 3.252960 0.000000 34 H 10.008967 2.605516 1.778922 0.000000 35 H 8.273451 3.059628 4.266717 4.747886 0.000000 36 H 10.001526 2.495851 4.718873 4.526874 1.776026 37 H 9.047422 2.476030 4.855838 4.878031 1.774296 38 H 8.729626 4.034592 2.598108 3.460082 3.490685 39 H 10.546899 4.319926 4.529531 4.581902 3.540351 40 H 13.954411 4.494529 6.149403 4.651209 6.434442 41 H 13.020483 5.807068 6.601175 6.116756 5.550740 42 H 11.839079 4.907537 3.584448 2.546367 6.838149 43 H 6.633714 5.144525 4.666056 5.396523 5.930004 44 H 11.033566 6.968100 4.765887 5.189772 7.119254 45 H 4.581221 6.840282 5.920961 7.093415 6.713286 46 H 4.596591 5.578251 4.518397 6.038695 3.823362 47 H 2.676191 8.953778 7.720565 9.141096 8.206106 48 H 2.676153 8.052319 6.726589 8.371746 6.088320 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174312 4.711904 2.413979 0.000000 40 H 4.929039 6.135527 6.056557 4.951112 0.000000 41 H 4.523036 6.289801 4.769813 2.498564 4.300578 42 H 6.410174 7.181036 4.505610 5.348144 4.682225 43 H 6.816207 5.593048 6.662769 8.345204 9.357189 44 H 7.267652 8.338408 3.663386 4.659122 7.148426 45 H 8.007956 6.736532 7.464803 9.317946 11.190514 46 H 5.532292 4.920639 4.403301 6.025962 9.500957 47 H 9.741774 8.530451 8.831890 10.759930 13.294371 48 H 7.851358 7.200019 6.471288 8.093510 11.928962 41 42 43 44 45 41 H 0.000000 42 H 6.227496 0.000000 43 H 10.484704 7.616188 0.000000 44 H 5.801625 4.167719 9.289885 0.000000 45 H 11.662321 9.219443 2.255162 10.080968 0.000000 46 H 8.488814 8.010550 4.795824 7.443512 4.298394 47 H 13.211279 11.115169 4.702441 11.253991 2.452106 48 H 10.531200 10.157106 6.345174 8.983099 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743424 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710962143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000001 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 335. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 3045 1969. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 335. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1407 335. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000044 -0.000001611 -0.000001134 2 9 -0.000000029 -0.000000389 -0.000000363 3 9 -0.000000378 0.000001986 -0.000000058 4 8 -0.000000221 0.000000935 0.000000390 5 7 0.000000013 0.000000107 0.000001253 6 7 -0.000000124 -0.000000445 -0.000000693 7 7 0.000000880 0.000000560 0.000001562 8 7 0.000000737 -0.000000104 0.000002938 9 7 0.000000082 -0.000000576 0.000000068 10 6 -0.000000168 0.000000404 0.000000052 11 6 -0.000000178 -0.000000002 -0.000000783 12 6 0.000000294 -0.000000526 0.000000446 13 6 -0.000000103 0.000000832 -0.000000003 14 6 -0.000000446 0.000000646 -0.000001312 15 6 -0.000000060 -0.000000629 -0.000000747 16 6 -0.000000136 0.000000403 -0.000000265 17 6 -0.000000204 0.000001594 0.000000276 18 6 -0.000000055 -0.000001104 -0.000000796 19 6 -0.000000211 0.000000785 -0.000000253 20 6 -0.000000329 0.000001982 0.000000156 21 6 0.000000339 -0.000000248 0.000001862 22 6 0.000000057 -0.000001713 -0.000000802 23 6 -0.000000320 0.000001557 -0.000000023 24 6 0.000000116 -0.000000921 -0.000000513 25 6 0.000000490 0.000000114 0.000002218 26 6 0.000000093 -0.000001588 -0.000000662 27 6 -0.000000049 -0.000000221 -0.000000312 28 6 0.000000102 -0.000001469 -0.000000485 29 6 0.000000015 -0.000000130 -0.000000147 30 6 0.000000076 -0.000000745 -0.000000255 31 6 0.000000145 -0.000000597 -0.000000083 32 1 -0.000000183 -0.000000321 -0.000001030 33 1 0.000000299 -0.000000624 0.000000622 34 1 0.000000243 -0.000000838 0.000000353 35 1 -0.000000517 0.000000990 -0.000001054 36 1 -0.000000546 0.000001076 -0.000001339 37 1 -0.000000613 0.000000447 -0.000001917 38 1 0.000000097 0.000000846 0.000000934 39 1 -0.000000242 0.000001882 0.000000350 40 1 -0.000000191 0.000000468 -0.000000417 41 1 -0.000000396 0.000002617 0.000000323 42 1 0.000000607 -0.000000723 0.000001425 43 1 0.000000163 -0.000002321 -0.000001010 44 1 0.000000616 0.000000996 0.000002833 45 1 0.000000152 -0.000002127 -0.000000885 46 1 -0.000000113 0.000000250 -0.000000207 47 1 0.000000218 -0.000001957 -0.000000590 48 1 -0.000000065 0.000000450 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002938 RMS 0.000000900 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 0.000000071 Search for a local minimum. Step number 162 out of a maximum of 288 All quantities 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= -3.32D-11 DEPred=-2.46D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-7.10743035D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47696 0.52304 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 -0.00000 0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 -0.00000 0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 -0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 -0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 -0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04304 -0.00000 -0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 -0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 -0.00000 0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 -0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 -0.00000 0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R51 2.69969 0.00000 -0.00000 0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 -0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 -0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 -0.00000 -0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 -0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 -0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 -0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 -0.00000 0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 -0.00000 0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 -0.00000 0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 -0.00000 0.00000 1.89921 A20 1.87172 0.00000 -0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 -0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 -0.00000 0.00000 1.89205 A23 1.87690 0.00000 -0.00000 0.00000 -0.00000 1.87690 A24 1.89632 0.00000 -0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 -0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 0.00000 -0.00000 0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 -0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 0.00000 0.00000 -0.00000 0.00000 2.02909 A30 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 -0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 0.00000 -0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 -0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 -0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 -0.00000 0.00000 2.10868 A38 2.19254 0.00000 -0.00000 0.00000 -0.00000 2.19254 A39 2.08306 0.00000 -0.00000 0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 -0.00000 0.00000 2.04180 A41 2.15832 -0.00000 -0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 0.00000 -0.00000 0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09197 -0.00000 -0.00000 0.00000 -0.00000 2.09197 A45 2.00005 0.00000 -0.00000 0.00000 -0.00000 2.00005 A46 2.07766 0.00000 -0.00000 0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 -0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 -0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 -0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 -0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 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0.00000 0.00000 2.11072 A73 2.07414 0.00000 -0.00000 0.00000 -0.00000 2.07413 A74 2.09833 0.00000 0.00000 -0.00000 0.00000 2.09833 A75 2.09136 0.00000 0.00000 -0.00000 0.00000 2.09136 A76 2.09851 0.00000 -0.00000 0.00000 -0.00000 2.09851 A77 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 -0.00000 0.00000 -0.00000 0.00000 2.09050 A79 2.09964 -0.00000 -0.00000 0.00000 -0.00000 2.09964 A80 2.09305 0.00000 0.00000 -0.00000 0.00000 2.09305 A81 2.09201 -0.00000 -0.00000 0.00000 -0.00000 2.09201 A82 2.09502 -0.00000 0.00000 -0.00000 0.00000 2.09502 A83 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 -0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D3 -0.00413 -0.00000 -0.00000 0.00000 -0.00000 -0.00413 D4 3.13416 -0.00000 0.00000 -0.00000 0.00000 3.13417 D5 -2.80321 0.00000 -0.00000 0.00000 -0.00000 -2.80321 D6 -0.72353 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3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 -0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.000026 0.000004 NO Predicted change in Energy=-2.163785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595303 2.560097 2 9 0 -3.572668 -1.272257 1.666714 3 9 0 -6.950207 -1.307320 -1.571072 4 8 0 -0.926174 0.488289 -1.189491 5 7 0 -2.337244 2.045231 0.855965 6 7 0 1.552297 -0.731094 0.280555 7 7 0 -2.056185 2.825216 -0.211347 8 7 0 -3.813786 3.660739 0.926658 9 7 0 8.536336 1.812211 -1.368959 10 6 0 -1.598768 -0.113590 -0.111400 11 6 0 -0.842050 -1.436831 0.230531 12 6 0 -1.565812 0.843142 1.104096 13 6 0 -3.049143 -0.441384 -0.492667 14 6 0 -0.675952 -2.318597 -1.010142 15 6 0 0.497081 -1.198521 0.876668 16 6 0 -3.964459 -0.998946 0.401761 17 6 0 -3.519976 -0.193049 -1.784363 18 6 0 2.634597 -0.650795 1.128935 19 6 0 -5.275868 -1.299031 0.071123 20 6 0 -4.827798 -0.476991 -2.166571 21 6 0 -3.386774 2.555512 1.518543 22 6 0 2.388949 -1.078350 2.411133 23 6 0 -5.685240 -1.026161 -1.225825 24 6 0 3.909276 -0.131163 0.612460 25 6 0 -2.971901 3.777370 -0.126796 26 6 0 5.071607 -0.109680 1.399192 27 6 0 3.974873 0.359420 -0.700569 28 6 0 6.261748 0.388715 0.895840 29 6 0 5.160111 0.859886 -1.215747 30 6 0 6.313199 0.878175 -0.418288 31 6 0 7.538594 1.392816 -0.942208 32 1 0 -1.464041 -1.965964 0.958898 33 1 0 -0.528803 1.131599 1.293857 34 1 0 -1.974405 0.369036 1.996211 35 1 0 -0.042106 -1.822164 -1.746420 36 1 0 -1.646868 -2.529393 -1.465643 37 1 0 -0.212388 -3.269219 -0.733915 38 1 0 -1.187107 1.430085 -1.201679 39 1 0 -2.826933 0.228610 -2.503490 40 1 0 -5.949625 -1.729867 0.802062 41 1 0 -5.179904 -0.279697 -3.172797 42 1 0 -3.793319 2.101912 2.411746 43 1 0 3.058310 -1.114284 3.258708 44 1 0 -3.024271 4.579915 -0.849841 45 1 0 5.054333 -0.489664 2.415217 46 1 0 3.078611 0.343173 -1.310249 47 1 0 7.153833 0.399532 1.512858 48 1 0 5.198809 1.237974 -2.231868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610428 4.273331 6.297522 0.000000 5 N 5.076680 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336625 8.720845 3.129018 4.813275 7 N 5.930681 4.755641 6.548142 2.773971 1.351490 8 N 7.158659 4.994024 6.384152 4.783390 2.189757 9 N 9.352238 12.859130 15.798903 9.556363 11.101321 10 C 3.861745 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673150 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916889 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231484 1.352149 3.591915 3.738331 3.481543 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261434 9.979455 4.399057 5.662356 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961506 3.835143 6.096331 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138959 5.874709 23 C 7.499629 3.590307 1.341039 4.994355 4.997637 24 C 3.978994 7.641534 11.139099 5.197339 6.619290 25 C 7.073814 5.392247 6.615658 4.016513 2.090195 26 C 4.702538 8.726205 12.441094 6.559896 7.734974 27 C 4.976473 8.076619 11.085719 4.927060 6.716218 28 C 6.077493 10.003440 13.546879 7.484968 8.757186 29 C 6.293999 9.440129 12.307836 6.097675 7.868124 30 C 6.766618 10.329664 13.491598 7.290767 8.821332 31 C 8.191202 11.720462 14.751663 8.516550 10.059387 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272555 3.896493 7.442484 2.595914 2.072904 34 H 3.416601 2.314489 6.347778 3.355846 2.059476 35 H 4.387105 4.941330 6.929478 2.535733 5.195846 36 H 4.784284 3.885969 5.443343 3.114813 5.176260 37 H 3.821653 4.587195 7.067395 3.851740 5.940212 38 H 5.206642 4.606651 6.390865 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570399 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869988 3.462481 6.119775 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183109 6.698337 44 H 8.006799 6.393880 7.112853 4.610724 3.131517 45 H 4.433281 8.694703 12.675489 7.051013 7.968210 46 H 4.908832 7.464010 10.167072 4.009233 6.076264 47 H 6.775795 10.857089 14.537809 8.520392 9.655070 48 H 7.117699 9.921643 12.430356 6.258114 8.184038 6 7 8 9 10 6 N 0.000000 7 N 5.090231 0.000000 8 N 6.964230 2.254399 0.000000 9 N 7.613547 10.703632 12.696946 0.000000 10 C 3.234834 2.975869 4.497713 10.392810 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588739 2.428883 3.608840 10.445501 1.547208 13 C 4.674939 3.425752 4.407559 11.835113 1.535057 14 C 3.025088 5.385343 7.024930 10.102405 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317595 4.691575 12.934756 2.577534 17 C 5.502848 3.704995 4.720978 12.228994 2.548756 18 C 1.377523 5.990196 7.759632 6.865595 4.443917 19 C 6.854944 5.239806 5.241082 14.231326 3.867771 20 C 6.838026 4.733847 5.264702 13.582220 3.844791 21 C 6.060430 2.199029 1.324460 12.290269 3.602469 22 C 2.315154 6.471047 7.945851 7.773983 4.816204 23 C 7.398527 5.388164 5.486579 14.502761 4.332895 24 C 2.454675 6.708618 8.609467 5.395591 5.555433 25 C 6.400044 1.323738 1.353564 11.740713 4.126173 26 C 3.744736 7.874826 9.663828 4.833288 6.839285 27 C 2.832084 6.533999 8.614510 4.833662 5.624619 28 C 4.879700 8.737872 10.593558 3.511325 7.940690 29 C 4.217399 7.546275 9.641862 3.511309 6.917346 30 C 5.073885 8.595369 10.588076 2.592014 7.979787 31 C 6.468531 9.728603 11.726580 1.163399 9.297897 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971092 2.732558 4.162030 9.472622 2.161034 34 H 4.073253 3.303456 3.919512 11.130265 2.194551 35 H 2.800212 5.292552 7.171690 9.324207 2.831203 36 H 4.064202 5.514765 6.981144 11.070524 2.769908 37 H 3.253512 6.388646 7.984478 10.137277 3.502509 38 H 3.791048 1.918970 4.050318 9.732386 1.934193 39 H 5.277272 3.548286 4.951697 11.529044 2.710643 40 H 7.586063 6.077389 5.799652 15.069927 4.730404 41 H 7.579706 5.307381 5.847978 13.991610 4.714263 42 H 6.414321 3.228223 2.153102 12.899537 4.011330 43 H 3.359212 7.329325 8.687060 7.745220 5.835015 44 H 7.101380 2.103291 2.150387 11.898627 4.960478 45 H 4.108445 8.273254 9.903797 5.634089 7.126639 46 H 2.452415 5.808120 7.969638 5.652281 4.850129 47 H 5.845861 9.678908 11.457215 3.494545 8.916812 48 H 4.846292 7.696543 9.852560 3.494774 7.247769 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587005 6.197630 4.757831 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582792 7.052456 5.333106 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711951 8.344803 6.612008 4.731268 27 C 5.224578 5.847221 7.072574 5.375667 4.124305 28 C 7.364726 7.843505 9.450381 7.687262 5.979220 29 C 6.587303 7.114773 8.343140 6.648658 5.509908 30 C 7.548364 8.024817 9.455168 7.708299 6.310055 31 C 8.922859 9.347711 10.754838 9.014321 7.720508 32 H 1.094245 2.814697 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766740 3.870757 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626443 43 H 4.948404 5.464099 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359033 6.879079 8.609555 6.922012 4.861908 46 H 4.573183 5.258298 6.231640 4.612140 3.718026 47 H 8.303658 8.740485 10.432161 8.663677 6.875380 48 H 7.050529 7.552790 8.594985 6.975287 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299013 6.832943 4.530033 4.985247 22 C 6.664058 7.300777 1.373746 8.017092 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174915 25 C 4.906907 4.337297 7.253849 5.578287 5.069973 26 C 9.134339 9.162821 2.510949 10.499932 10.528428 27 C 8.129778 7.592931 2.482733 9.429856 8.963022 28 C 10.331748 10.158940 3.780363 11.689535 11.537150 29 C 9.451421 8.762186 3.762700 10.734366 10.121740 30 C 10.479805 9.985240 4.273612 11.801958 11.358467 31 C 11.825693 11.203400 5.702207 13.133291 12.566738 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748345 34 H 2.893780 4.122798 4.799491 4.169900 5.117262 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346744 3.011415 5.347139 4.128570 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790500 7.109227 4.386671 5.355546 43 H 7.582529 8.339969 2.220425 8.924873 9.593253 44 H 5.794320 4.888787 7.956046 6.362379 5.528000 45 H 9.254836 9.552132 2.745106 10.623696 10.892633 46 H 7.371370 6.637294 2.671093 8.625680 7.994827 47 H 11.260848 11.187181 4.655543 12.627794 12.564472 48 H 9.793124 8.846768 4.630079 11.020845 10.172424 21 22 23 24 25 21 C 0.000000 22 C 6.881907 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827615 2.538461 9.809947 0.000000 25 C 2.090980 7.665365 5.625298 7.948190 0.000000 26 C 8.869144 3.026384 11.110375 1.403718 9.062882 27 C 7.996320 3.776908 9.773102 1.403218 7.763329 28 C 9.908418 4.409871 12.216131 2.425840 9.888834 29 C 9.132400 4.958866 11.008129 2.426748 8.707879 30 C 10.032659 5.218558 12.175432 2.803577 9.731566 31 C 11.259255 6.623474 13.446252 4.232192 10.808400 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826938 6.131359 4.664270 3.871316 34 H 2.646437 4.615836 5.108658 6.064871 4.137499 35 H 6.403970 4.873248 5.722727 4.902777 6.523930 36 H 6.147267 5.781240 4.315747 6.398496 6.582058 37 H 7.005553 4.632299 5.935099 5.352405 7.591964 38 H 3.674878 5.668583 5.125127 5.630427 3.138569 39 H 4.680240 7.284717 3.372950 7.430686 4.273569 40 H 5.044405 8.517359 2.162736 9.989481 6.329239 41 H 5.767357 9.439580 2.145524 9.847001 5.532919 42 H 1.081130 6.952302 5.157144 8.219126 3.150568 43 H 7.618050 1.080610 9.826926 2.948440 8.470736 44 H 3.136696 8.482503 6.216929 8.509210 1.081487 45 H 9.018282 2.729623 11.352685 2.165551 9.438742 46 H 7.395791 4.042901 8.870586 2.147512 7.057122 47 H 10.758842 5.069039 13.205105 3.408739 10.799479 48 H 9.461169 5.900689 11.162480 3.409931 8.811377 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143536 8.076899 7.522891 8.394714 33 H 5.737288 4.985689 6.842652 6.223800 7.057525 34 H 7.087446 6.531969 8.309357 7.839574 8.647161 35 H 6.243200 4.689269 7.183878 5.876910 7.031762 36 H 7.694166 6.366675 8.754322 7.608194 8.721876 37 H 6.515630 5.540874 7.612557 6.793041 7.738461 38 H 6.950317 5.295609 7.808295 6.372793 7.561275 39 H 8.816593 7.037912 9.704906 8.114781 9.397447 40 H 11.155677 10.252740 12.394144 11.584671 12.596348 41 H 11.226107 9.504227 12.161907 10.585113 11.875159 42 H 9.192569 8.547959 10.312002 9.739879 10.566377 43 H 2.918971 4.322935 4.254899 5.323125 5.299480 44 H 9.622562 8.174526 10.336523 8.997590 10.053729 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375627 3.252962 0.000000 34 H 10.008975 2.605516 1.778923 0.000000 35 H 8.273444 3.059628 4.266717 4.747886 0.000000 36 H 10.001521 2.495852 4.718873 4.526875 1.776025 37 H 9.047413 2.476030 4.855839 4.878031 1.774296 38 H 8.729638 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319926 4.529530 4.581903 3.540352 40 H 13.954414 4.494531 6.149403 4.651211 6.434443 41 H 13.020485 5.807069 6.601174 6.116758 5.550741 42 H 11.839091 4.907537 3.584445 2.546366 6.838152 43 H 6.633716 5.144525 4.666049 5.396514 5.930007 44 H 11.033597 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840287 5.920925 7.093383 6.713306 46 H 4.596591 5.578246 4.518454 6.038734 3.823325 47 H 2.676191 8.953781 7.720543 9.141077 8.206118 48 H 2.676153 8.052315 6.726633 8.371780 6.088292 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929041 6.135529 6.056554 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410178 7.181037 4.505611 5.348150 4.682229 43 H 6.816210 5.593054 6.662764 8.345202 9.357187 44 H 7.267648 8.338407 3.663386 4.659115 7.148414 45 H 8.007974 6.736565 7.464780 9.317937 11.190508 46 H 5.532263 4.920590 4.403353 6.025978 9.500968 47 H 9.741786 8.530471 8.831875 10.759924 13.294366 48 H 7.851334 7.199979 6.471330 8.093524 11.928973 41 42 43 44 45 41 H 0.000000 42 H 6.227504 0.000000 43 H 10.484702 7.616173 0.000000 44 H 5.801613 4.167719 9.289880 0.000000 45 H 11.662315 9.219394 2.255157 10.080926 0.000000 46 H 8.488824 8.010608 4.795827 7.443597 4.298394 47 H 13.211275 11.115135 4.702439 11.253966 2.452106 48 H 10.531209 10.157160 6.345177 8.983185 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710738874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3488 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1631 768. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000010 -0.000001579 -0.000001057 2 9 -0.000000039 -0.000000390 -0.000000430 3 9 -0.000000392 0.000001974 -0.000000067 4 8 -0.000000061 0.000000828 0.000000304 5 7 0.000000481 -0.000000170 0.000001300 6 7 -0.000000071 -0.000000390 -0.000000645 7 7 0.000000343 0.000000421 0.000001849 8 7 0.000000671 0.000000168 0.000002311 9 7 0.000000139 -0.000000532 0.000000048 10 6 -0.000000034 0.000000314 0.000000043 11 6 -0.000000213 -0.000000000 -0.000000785 12 6 0.000000198 -0.000000334 0.000000592 13 6 -0.000000149 0.000000748 0.000000011 14 6 -0.000000487 0.000000682 -0.000001309 15 6 -0.000000145 -0.000000589 -0.000000795 16 6 -0.000000122 0.000000377 -0.000000173 17 6 -0.000000248 0.000001564 0.000000186 18 6 0.000000018 -0.000001058 -0.000000689 19 6 -0.000000209 0.000000780 -0.000000240 20 6 -0.000000320 0.000001985 0.000000183 21 6 0.000000583 -0.000000390 0.000001748 22 6 0.000000080 -0.000001736 -0.000000966 23 6 -0.000000304 0.000001588 -0.000000052 24 6 -0.000000008 -0.000000961 -0.000000575 25 6 0.000000505 0.000000548 0.000002449 26 6 0.000000128 -0.000001588 -0.000000673 27 6 -0.000000026 -0.000000209 -0.000000280 28 6 0.000000158 -0.000001475 -0.000000544 29 6 -0.000000008 -0.000000102 -0.000000107 30 6 0.000000090 -0.000000738 -0.000000235 31 6 0.000000038 -0.000000660 -0.000000051 32 1 -0.000000223 -0.000000319 -0.000001030 33 1 0.000000297 -0.000000664 0.000000637 34 1 0.000000253 -0.000000838 0.000000360 35 1 -0.000000483 0.000001006 -0.000001104 36 1 -0.000000572 0.000001091 -0.000001333 37 1 -0.000000602 0.000000449 -0.000001906 38 1 0.000000077 0.000000865 0.000000875 39 1 -0.000000249 0.000001865 0.000000371 40 1 -0.000000202 0.000000466 -0.000000413 41 1 -0.000000399 0.000002613 0.000000333 42 1 0.000000544 -0.000000806 0.000001583 43 1 0.000000154 -0.000002334 -0.000001029 44 1 0.000000606 0.000000936 0.000002888 45 1 0.000000166 -0.000002174 -0.000000878 46 1 -0.000000103 0.000000278 -0.000000194 47 1 0.000000199 -0.000001984 -0.000000606 48 1 -0.000000068 0.000000473 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002888 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000018 Search for a local minimum. Step number 163 out of a maximum of 288 All quantities 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= -1.00D-11 DEPred=-2.16D-11 R= 4.62D-01 Trust test= 4.62D-01 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-5.43435320D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 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0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 -0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 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-0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.000021 0.000004 NO Predicted change in Energy=-3.867723D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595308 2.560100 2 9 0 -3.572669 -1.272250 1.666719 3 9 0 -6.950208 -1.307323 -1.571066 4 8 0 -0.926173 0.488280 -1.189495 5 7 0 -2.337239 2.045235 0.855955 6 7 0 1.552295 -0.731094 0.280558 7 7 0 -2.056177 2.825215 -0.211360 8 7 0 -3.813778 3.660745 0.926639 9 7 0 8.536329 1.812228 -1.368953 10 6 0 -1.598768 -0.113593 -0.111401 11 6 0 -0.842051 -1.436834 0.230536 12 6 0 -1.565809 0.843145 1.104091 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675955 -2.318604 -1.010134 15 6 0 0.497080 -1.198522 0.876671 16 6 0 -3.964459 -0.998944 0.401765 17 6 0 -3.519976 -0.193057 -1.784362 18 6 0 2.634596 -0.650797 1.128937 19 6 0 -5.275869 -1.299028 0.071129 20 6 0 -4.827798 -0.476998 -2.166569 21 6 0 -3.386769 2.555519 1.518529 22 6 0 2.388950 -1.078355 2.411135 23 6 0 -5.685241 -1.026163 -1.225821 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971891 3.777371 -0.126813 26 6 0 5.071615 -0.109715 1.399181 27 6 0 3.974861 0.359458 -0.700554 28 6 0 6.261754 0.388686 0.895830 29 6 0 5.160097 0.859928 -1.215731 30 6 0 6.313194 0.878184 -0.418284 31 6 0 7.538588 1.392829 -0.942203 32 1 0 -1.464043 -1.965962 0.958905 33 1 0 -0.528800 1.131600 1.293851 34 1 0 -1.974403 0.369043 1.996208 35 1 0 -0.042108 -1.822176 -1.746414 36 1 0 -1.646870 -2.529401 -1.465633 37 1 0 -0.212392 -3.269226 -0.733903 38 1 0 -1.187103 1.430076 -1.201686 39 1 0 -2.826933 0.228598 -2.503492 40 1 0 -5.949626 -1.729860 0.802070 41 1 0 -5.179905 -0.279708 -3.172796 42 1 0 -3.793317 2.101924 2.411733 43 1 0 3.058313 -1.114288 3.258708 44 1 0 -3.024258 4.579913 -0.849861 45 1 0 5.054349 -0.489731 2.415194 46 1 0 3.078592 0.343237 -1.310224 47 1 0 7.153847 0.399475 1.512837 48 1 0 5.198787 1.238046 -2.231841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610431 4.273331 6.297522 0.000000 5 N 5.076688 3.631711 6.197544 2.932418 0.000000 6 N 2.562273 5.336623 8.720844 3.129015 4.813269 7 N 5.930688 4.755643 6.548145 2.773971 1.351490 8 N 7.158668 4.994026 6.384154 4.783390 2.189758 9 N 9.352237 12.859126 15.798901 9.556359 11.101305 10 C 3.861748 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673157 2.969668 6.385352 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916886 4.080606 6.379937 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231486 1.352148 3.591915 3.738332 3.481545 17 C 6.260155 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261433 9.979455 4.399057 5.662354 19 C 6.538940 2.333991 2.345268 4.868624 4.520575 20 C 7.406454 4.111189 2.355565 4.136316 4.658347 21 C 5.961515 3.835145 6.096331 4.202547 1.341979 22 C 1.712090 6.011044 10.155305 5.138961 5.874713 23 C 7.499630 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641532 11.139098 5.197337 6.619284 25 C 7.073821 5.392250 6.615662 4.016512 2.090195 26 C 4.702538 8.726208 12.441096 6.559901 7.734987 27 C 4.976473 8.076611 11.085715 4.927047 6.716187 28 C 6.077492 10.003442 13.546881 7.484972 8.757193 29 C 6.293999 9.440121 12.307832 6.097663 7.868093 30 C 6.766618 10.329660 13.491597 7.290763 8.821320 31 C 8.191202 11.720458 14.751661 8.516546 10.059372 32 H 2.768307 2.329923 6.077217 3.305788 4.106430 33 H 3.272563 3.896493 7.442484 2.595915 2.072904 34 H 3.416609 2.314489 6.347777 3.355846 2.059477 35 H 4.387103 4.941331 6.929478 2.535732 5.195846 36 H 4.784281 3.885969 5.443343 3.114813 5.176261 37 H 3.821647 4.587195 7.067395 3.851740 5.940212 38 H 5.206646 4.606652 6.390866 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225283 41 H 8.361935 5.195118 2.599135 4.755788 5.451325 42 H 5.869997 3.462482 6.119772 4.877827 2.131624 43 H 2.446471 6.821238 11.114606 6.183111 6.698342 44 H 8.006806 6.393883 7.112859 4.610724 3.131517 45 H 4.433281 8.694710 12.675493 7.051024 7.968240 46 H 4.908832 7.463997 10.167065 4.009209 6.076212 47 H 6.775795 10.857093 14.537812 8.520400 9.655088 48 H 7.117698 9.921632 12.430350 6.258096 8.183992 6 7 8 9 10 6 N 0.000000 7 N 5.090225 0.000000 8 N 6.964224 2.254399 0.000000 9 N 7.613547 10.703613 12.696925 0.000000 10 C 3.234832 2.975870 4.497713 10.392805 0.000000 11 C 2.496691 4.453586 5.941467 10.053297 1.562213 12 C 3.588734 2.428883 3.608840 10.445490 1.547209 13 C 4.674937 3.425755 4.407559 11.835109 1.535057 14 C 3.025091 5.385344 7.024930 10.102411 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524583 4.317598 4.691577 12.934753 2.577534 17 C 5.502847 3.704998 4.720978 12.228991 2.548756 18 C 1.377523 5.990192 7.759630 6.865595 4.443917 19 C 6.854943 5.239809 5.241084 14.231323 3.867771 20 C 6.838026 4.733850 5.264703 13.582218 3.844791 21 C 6.060425 2.199029 1.324461 12.290252 3.602469 22 C 2.315154 6.471050 7.945856 7.773982 4.816207 23 C 7.398526 5.388168 5.486581 14.502759 4.332896 24 C 2.454675 6.708611 8.609461 5.395591 5.555431 25 C 6.400037 1.323738 1.353564 11.740691 4.126173 26 C 3.744735 7.874838 9.663844 4.833288 6.839289 27 C 2.832086 6.533964 8.614473 4.833662 5.624608 28 C 4.879700 8.737878 10.593568 3.511325 7.940693 29 C 4.217400 7.546239 9.641823 3.511309 6.917336 30 C 5.073885 8.595354 10.588061 2.592014 7.979783 31 C 6.468531 9.728585 11.726561 1.163399 9.297893 32 H 3.329167 4.967446 6.097715 10.940799 2.143590 33 H 2.971086 2.732558 4.162031 9.472610 2.161034 34 H 4.073249 3.303456 3.919513 11.130255 2.194551 35 H 2.800214 5.292551 7.171689 9.324213 2.831203 36 H 4.064204 5.514766 6.981144 11.070530 2.769908 37 H 3.253516 6.388646 7.984477 10.137286 3.502509 38 H 3.791044 1.918970 4.050317 9.732376 1.934193 39 H 5.277271 3.548288 4.951696 11.529041 2.710643 40 H 7.586062 6.077392 5.799654 15.069924 4.730404 41 H 7.579705 5.307384 5.847978 13.991609 4.714263 42 H 6.414317 3.228223 2.153102 12.899522 4.011330 43 H 3.359212 7.329329 8.687066 7.745219 5.835017 44 H 7.101373 2.103291 2.150387 11.898601 4.960478 45 H 4.108443 8.273284 9.903834 5.634089 7.126649 46 H 2.452418 5.808060 7.969578 5.652281 4.850109 47 H 5.845860 9.678926 11.457238 3.494545 8.916818 48 H 4.846294 7.696489 9.852502 3.494774 7.247754 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458238 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587009 6.197632 4.757829 2.438891 23 C 5.074063 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582788 7.052454 5.333108 3.584987 25 C 5.643744 3.478775 4.235296 6.573621 6.148192 26 C 6.172392 6.711961 8.344807 6.612001 4.731267 27 C 5.224580 5.847198 7.072566 5.375681 4.124306 28 C 7.364726 7.843511 9.450383 7.687257 5.979219 29 C 6.587305 7.114750 8.343132 6.648672 5.509908 30 C 7.548364 8.024808 9.455165 7.708304 6.310055 31 C 8.922859 9.347702 10.754835 9.014326 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931635 6.400639 5.626444 43 H 4.948404 5.464103 7.199071 5.798116 3.498729 44 H 6.490804 4.461888 5.034050 7.289017 6.983628 45 H 6.359030 6.879102 8.609563 6.921996 4.861907 46 H 4.573186 5.258259 6.231626 4.612166 3.718028 47 H 8.303656 8.740499 10.432166 8.663667 6.875379 48 H 7.050532 7.552758 8.594973 6.975308 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299012 6.832941 4.530034 4.985246 22 C 6.664059 7.300778 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274902 9.174914 25 C 4.906910 4.337299 7.253846 5.578291 5.069976 26 C 9.134342 9.162824 2.510949 10.499934 10.528431 27 C 8.129771 7.592924 2.482733 9.429851 8.963017 28 C 10.331750 10.158942 3.780362 11.689537 11.537152 29 C 9.451414 8.762180 3.762700 10.734361 10.121735 30 C 10.479802 9.985238 4.273612 11.801956 11.358465 31 C 11.825689 11.203398 5.702207 13.133288 12.566736 32 H 2.738177 3.859478 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634723 5.471532 5.748346 34 H 2.893779 4.122798 4.799491 4.169900 5.117261 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347140 4.128570 3.849931 37 H 4.530114 4.637499 4.293213 5.492592 5.581312 38 H 4.023046 2.901098 4.936317 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699276 4.790498 7.109227 4.386669 5.355543 43 H 7.582530 8.339971 2.220425 8.924874 9.593254 44 H 5.794324 4.888790 7.956043 6.362384 5.528004 45 H 9.254842 9.552138 2.745106 10.623701 10.892638 46 H 7.371358 6.637283 2.671094 8.625671 7.994818 47 H 11.260852 11.187186 4.655543 12.627798 12.564476 48 H 9.793114 8.846758 4.630079 11.020837 10.172416 21 22 23 24 25 21 C 0.000000 22 C 6.881912 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827609 2.538461 9.809946 0.000000 25 C 2.090980 7.665368 5.625303 7.948182 0.000000 26 C 8.869159 3.026385 11.110377 1.403718 9.062896 27 C 7.996287 3.776907 9.773097 1.403218 7.763290 28 C 9.908427 4.409871 12.216133 2.425840 9.888842 29 C 9.132367 4.958865 11.008125 2.426748 8.707838 30 C 10.032646 5.218557 12.175430 2.803577 9.731549 31 C 11.259240 6.623473 13.446250 4.232192 10.808380 32 H 4.945083 4.212170 4.845077 5.688502 6.036412 33 H 3.200939 3.826943 6.131360 4.664265 3.871316 34 H 2.646437 4.615840 5.108658 6.064868 4.137499 35 H 6.403969 4.873246 5.722727 4.902779 6.523930 36 H 6.147267 5.781238 4.315747 6.398498 6.582059 37 H 7.005553 4.632295 5.935099 5.352408 7.591964 38 H 3.674877 5.668586 5.125128 5.630423 3.138568 39 H 4.680239 7.284718 3.372950 7.430686 4.273570 40 H 5.044406 8.517359 2.162736 9.989480 6.329244 41 H 5.767355 9.439581 2.145524 9.847001 5.532923 42 H 1.081130 6.952309 5.157141 8.219122 3.150568 43 H 7.618057 1.080610 9.826927 2.948439 8.470740 44 H 3.136696 8.482507 6.216934 8.509201 1.081487 45 H 9.018317 2.729624 11.352689 2.165551 9.438776 46 H 7.395737 4.042900 8.870578 2.147512 7.057059 47 H 10.758863 5.069039 13.205108 3.408739 10.799500 48 H 9.461119 5.900688 11.162472 3.409931 8.811316 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522893 8.394714 33 H 5.737300 4.985661 6.842659 6.223774 7.057515 34 H 7.087456 6.531949 8.309363 7.839554 8.647154 35 H 6.243193 4.689285 7.183874 5.876925 7.031767 36 H 7.694159 6.366688 8.754318 7.608207 8.721881 37 H 6.515618 5.540897 7.612549 6.793063 7.738468 38 H 6.950326 5.295586 7.808300 6.372772 7.561268 39 H 8.816597 7.037906 9.704909 8.114774 9.397446 40 H 11.155679 10.252735 12.394145 11.584665 12.596345 41 H 11.226110 9.504223 12.161909 10.585108 11.875158 42 H 9.192585 8.547930 10.312012 9.739849 10.566366 43 H 2.918972 4.322933 4.254899 5.323123 5.299478 44 H 9.622576 8.174485 10.336530 8.997546 10.053710 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375616 3.252961 0.000000 34 H 10.008966 2.605516 1.778923 0.000000 35 H 8.273450 3.059628 4.266717 4.747886 0.000000 36 H 10.001526 2.495852 4.718873 4.526875 1.776026 37 H 9.047421 2.476030 4.855838 4.878031 1.774296 38 H 8.729629 4.034592 2.598107 3.460081 3.490686 39 H 10.546900 4.319926 4.529530 4.581902 3.540352 40 H 13.954412 4.494530 6.149403 4.651210 6.434443 41 H 13.020484 5.807068 6.601174 6.116757 5.550741 42 H 11.839078 4.907537 3.584446 2.546366 6.838151 43 H 6.633714 5.144525 4.666054 5.396518 5.930006 44 H 11.033574 6.968098 4.765887 5.189772 7.119254 45 H 4.581221 6.840283 5.920953 7.093406 6.713291 46 H 4.596591 5.578250 4.518407 6.038702 3.823355 47 H 2.676191 8.953779 7.720559 9.141090 8.206109 48 H 2.676153 8.052318 6.726596 8.371751 6.088315 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289802 4.769812 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348148 4.682228 43 H 6.816208 5.593050 6.662768 8.345203 9.357188 44 H 7.267649 8.338407 3.663385 4.659117 7.148419 45 H 8.007960 6.736539 7.464798 9.317944 11.190512 46 H 5.532287 4.920630 4.403312 6.025965 9.500960 47 H 9.741777 8.530456 8.831887 10.759929 13.294370 48 H 7.851354 7.200012 6.471297 8.093514 11.928964 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484703 7.616181 0.000000 44 H 5.801617 4.167719 9.289884 0.000000 45 H 11.662320 9.219429 2.255161 10.080961 0.000000 46 H 8.488817 8.010560 4.795825 7.443530 4.298394 47 H 13.211279 11.115158 4.702440 11.253987 2.452106 48 H 10.531202 10.157115 6.345174 8.983118 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711793641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2627. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 2555 2189. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2627. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1485 494. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 -0.000001593 -0.000001101 2 9 -0.000000019 -0.000000390 -0.000000404 3 9 -0.000000389 0.000001977 -0.000000066 4 8 -0.000000090 0.000000859 0.000000334 5 7 0.000000246 -0.000000063 0.000001360 6 7 -0.000000156 -0.000000440 -0.000000669 7 7 0.000000583 0.000000510 0.000001675 8 7 0.000000729 -0.000000011 0.000002618 9 7 0.000000155 -0.000000536 0.000000040 10 6 -0.000000088 0.000000328 0.000000029 11 6 -0.000000201 0.000000003 -0.000000763 12 6 0.000000272 -0.000000475 0.000000542 13 6 -0.000000139 0.000000771 0.000000028 14 6 -0.000000476 0.000000674 -0.000001306 15 6 -0.000000084 -0.000000574 -0.000000793 16 6 -0.000000130 0.000000396 -0.000000235 17 6 -0.000000223 0.000001572 0.000000227 18 6 -0.000000034 -0.000001066 -0.000000758 19 6 -0.000000205 0.000000782 -0.000000246 20 6 -0.000000332 0.000001985 0.000000169 21 6 0.000000430 -0.000000297 0.000001795 22 6 0.000000059 -0.000001739 -0.000000850 23 6 -0.000000311 0.000001573 -0.000000030 24 6 0.000000066 -0.000000943 -0.000000541 25 6 0.000000486 0.000000407 0.000002331 26 6 0.000000178 -0.000001571 -0.000000647 27 6 -0.000000018 -0.000000195 -0.000000355 28 6 0.000000135 -0.000001415 -0.000000649 29 6 0.000000138 -0.000000116 -0.000000054 30 6 0.000000169 -0.000000708 -0.000000283 31 6 -0.000000161 -0.000000734 0.000000039 32 1 -0.000000213 -0.000000318 -0.000001032 33 1 0.000000299 -0.000000644 0.000000634 34 1 0.000000244 -0.000000833 0.000000360 35 1 -0.000000496 0.000000998 -0.000001088 36 1 -0.000000559 0.000001087 -0.000001335 37 1 -0.000000609 0.000000454 -0.000001912 38 1 0.000000081 0.000000877 0.000000890 39 1 -0.000000252 0.000001872 0.000000365 40 1 -0.000000197 0.000000466 -0.000000418 41 1 -0.000000400 0.000002617 0.000000327 42 1 0.000000592 -0.000000760 0.000001483 43 1 0.000000173 -0.000002331 -0.000001009 44 1 0.000000612 0.000000969 0.000002857 45 1 0.000000143 -0.000002136 -0.000000865 46 1 -0.000000119 0.000000240 -0.000000205 47 1 0.000000173 -0.000001959 -0.000000588 48 1 -0.000000082 0.000000428 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002857 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000044 Search for a local minimum. Step number 164 out of a maximum of 288 All quantities 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= -9.09D-13 DEPred=-3.87D-12 R= 2.35D-01 Trust test= 2.35D-01 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-4.02444424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00001 0.00001 3.12069 D3 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D4 3.13416 -0.00000 0.00000 0.00001 0.00001 3.13417 D5 -2.80321 0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 -0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 -0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 -0.00000 0.00000 -0.00000 -0.00000 3.11056 D9 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 -0.00000 0.00000 0.00000 0.00000 -0.98616 D11 1.10083 0.00000 0.00000 0.00000 0.00000 1.10084 D12 -3.12433 -0.00000 0.00000 0.00000 0.00000 -3.12433 D13 2.11781 0.00000 0.00000 0.00001 0.00001 2.11781 D14 -2.07837 0.00000 0.00000 0.00001 0.00001 -2.07837 D15 -0.02035 0.00000 0.00000 0.00001 0.00001 -0.02035 D16 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D17 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D18 -3.11162 -0.00000 0.00000 -0.00000 -0.00000 -3.11163 D19 0.03714 0.00000 0.00000 -0.00000 -0.00000 0.03714 D20 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D21 -3.11986 -0.00000 0.00000 -0.00001 -0.00001 -3.11987 D22 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D23 -3.13388 0.00000 0.00000 -0.00000 -0.00000 -3.13389 D24 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D25 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D26 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D27 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D29 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D30 -0.92512 -0.00000 0.00000 -0.00000 -0.00000 -0.92512 D31 1.24543 -0.00000 0.00000 -0.00000 -0.00000 1.24543 D32 -2.98993 -0.00000 0.00000 -0.00000 -0.00000 -2.98994 D33 -2.99522 -0.00000 0.00000 -0.00000 -0.00000 -2.99522 D34 -0.82468 0.00000 0.00000 -0.00000 -0.00000 -0.82468 D35 1.22314 -0.00000 0.00000 -0.00000 -0.00000 1.22314 D36 1.17134 0.00000 0.00000 -0.00000 -0.00000 1.17134 D37 -2.94130 0.00000 0.00000 -0.00000 -0.00000 -2.94130 D38 -0.89348 -0.00000 0.00000 -0.00000 -0.00000 -0.89348 D39 1.15900 0.00000 0.00000 0.00000 0.00000 1.15900 D40 -0.92547 -0.00000 0.00000 0.00000 0.00000 -0.92547 D41 -3.02598 -0.00000 0.00000 0.00000 0.00000 -3.02598 D42 -3.07282 0.00000 0.00000 0.00000 0.00000 -3.07281 D43 1.12590 0.00000 0.00000 0.00000 0.00000 1.12590 D44 -0.97461 0.00000 0.00000 0.00000 0.00000 -0.97461 D45 -0.96650 0.00000 0.00000 0.00000 0.00000 -0.96650 D46 -3.05097 0.00000 0.00000 0.00000 0.00000 -3.05097 D47 1.13171 0.00000 0.00000 0.00000 0.00000 1.13171 D48 -3.09828 0.00000 0.00000 0.00000 0.00000 -3.09827 D49 0.04798 0.00000 0.00000 0.00000 0.00000 0.04798 D50 1.12400 -0.00000 0.00000 0.00000 0.00000 1.12400 D51 -2.01293 -0.00000 0.00000 -0.00000 -0.00000 -2.01293 D52 -0.98887 0.00000 0.00000 0.00000 0.00000 -0.98887 D53 2.15738 0.00000 0.00000 -0.00000 -0.00000 2.15738 D54 1.12337 -0.00000 0.00000 0.00000 0.00000 1.12337 D55 -0.97954 -0.00000 0.00000 0.00000 0.00000 -0.97954 D56 -3.06759 -0.00000 0.00000 0.00000 0.00000 -3.06759 D57 -1.07617 0.00000 0.00000 0.00000 0.00000 -1.07617 D58 3.10410 0.00000 0.00000 0.00000 0.00000 3.10410 D59 1.01605 0.00000 0.00000 0.00000 0.00000 1.01605 D60 -3.12209 -0.00000 0.00000 0.00000 0.00000 -3.12209 D61 1.05818 -0.00000 0.00000 0.00000 0.00000 1.05818 D62 -1.02986 -0.00000 0.00000 0.00000 0.00000 -1.02986 D63 1.92777 -0.00000 0.00000 -0.00002 -0.00002 1.92775 D64 -1.24531 -0.00000 0.00000 -0.00001 -0.00001 -1.24532 D65 -2.17287 -0.00000 0.00000 -0.00002 -0.00002 -2.17289 D66 0.93724 -0.00000 0.00000 -0.00001 -0.00001 0.93722 D67 -0.10992 -0.00000 0.00000 -0.00002 -0.00002 -0.10994 D68 3.00019 -0.00000 0.00000 -0.00001 -0.00001 3.00018 D69 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D70 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D71 3.13491 0.00000 0.00000 0.00000 0.00000 3.13491 D72 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D73 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D74 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00433 D76 -3.12887 -0.00000 0.00000 -0.00000 -0.00000 -3.12887 D77 -3.13788 -0.00000 0.00000 -0.00000 -0.00000 -3.13788 D78 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D79 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D80 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D81 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D82 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D83 3.13217 0.00000 0.00000 0.00000 0.00000 3.13217 D84 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0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000368 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.844044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763579 -1.595298 2.560092 2 9 0 -3.572667 -1.272270 1.666705 3 9 0 -6.950204 -1.307315 -1.571082 4 8 0 -0.926175 0.488303 -1.189484 5 7 0 -2.337252 2.045226 0.855982 6 7 0 1.552300 -0.731095 0.280549 7 7 0 -2.056196 2.825218 -0.211326 8 7 0 -3.813796 3.660730 0.926689 9 7 0 8.536346 1.812185 -1.368968 10 6 0 -1.598769 -0.113585 -0.111399 11 6 0 -0.842048 -1.436828 0.230523 12 6 0 -1.565816 0.843137 1.104104 13 6 0 -3.049142 -0.441379 -0.492669 14 6 0 -0.675949 -2.318585 -1.010156 15 6 0 0.497083 -1.198520 0.876661 16 6 0 -3.964458 -0.998949 0.401754 17 6 0 -3.519976 -0.193035 -1.784363 18 6 0 2.634597 -0.650792 1.128932 19 6 0 -5.275867 -1.299034 0.071114 20 6 0 -4.827796 -0.476976 -2.166575 21 6 0 -3.386781 2.555500 1.518566 22 6 0 2.388947 -1.078343 2.411131 23 6 0 -5.685238 -1.026155 -1.225833 24 6 0 3.909278 -0.131163 0.612457 25 6 0 -2.971915 3.777369 -0.126767 26 6 0 5.071593 -0.109621 1.399212 27 6 0 3.974894 0.359356 -0.700595 28 6 0 6.261736 0.388768 0.895857 29 6 0 5.160133 0.859814 -1.215775 30 6 0 6.313205 0.878162 -0.418294 31 6 0 7.538602 1.392796 -0.942215 32 1 0 -1.464038 -1.965967 0.958887 33 1 0 -0.528808 1.131596 1.293868 34 1 0 -1.974407 0.369023 1.996215 35 1 0 -0.042104 -1.822146 -1.746430 36 1 0 -1.646864 -2.529379 -1.465658 37 1 0 -0.212383 -3.269208 -0.733936 38 1 0 -1.187111 1.430098 -1.201665 39 1 0 -2.826934 0.228631 -2.503487 40 1 0 -5.949623 -1.729877 0.802049 41 1 0 -5.179903 -0.279676 -3.172799 42 1 0 -3.793323 2.101894 2.411767 43 1 0 3.058307 -1.114280 3.258706 44 1 0 -3.024289 4.579918 -0.849807 45 1 0 5.054304 -0.489548 2.415257 46 1 0 3.078644 0.343063 -1.310292 47 1 0 7.153808 0.399632 1.512893 48 1 0 5.198845 1.237852 -2.231914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439090 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610422 4.273330 6.297522 0.000000 5 N 5.076668 3.631707 6.197540 2.932418 0.000000 6 N 2.562273 5.336627 8.720846 3.129021 4.813283 7 N 5.930670 4.755638 6.548136 2.773970 1.351490 8 N 7.158645 4.994022 6.384151 4.783391 2.189757 9 N 9.352238 12.859135 15.798904 9.556369 11.101344 10 C 3.861739 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673139 2.969666 6.385351 2.407404 1.449722 13 C 5.018738 2.372205 4.138974 2.420093 2.916994 14 C 3.916894 4.080604 6.379936 2.823720 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307640 16 C 5.231481 1.352148 3.591915 3.738331 3.481541 17 C 6.260150 3.616268 3.612973 2.746981 3.657878 18 C 2.537916 6.261435 9.979455 4.399056 5.662358 19 C 6.538937 2.333992 2.345268 4.868624 4.520570 20 C 7.406450 4.111189 2.355565 4.136317 4.658344 21 C 5.961492 3.835142 6.096331 4.202549 1.341979 22 C 1.712089 6.011041 10.155304 5.138954 5.874702 23 C 7.499627 3.590308 1.341039 4.994356 4.997635 24 C 3.978994 7.641536 11.139100 5.197340 6.619298 25 C 7.073802 5.392244 6.615651 4.016512 2.090194 26 C 4.702538 8.726199 12.441091 6.559885 7.734950 27 C 4.976474 8.076632 11.085725 4.927080 6.716269 28 C 6.077493 10.003436 13.546876 7.484960 8.757170 29 C 6.294000 9.440142 12.307842 6.097693 7.868174 30 C 6.766619 10.329668 13.491599 7.290772 8.821350 31 C 8.191203 11.720467 14.751664 8.516555 10.059407 32 H 2.768309 2.329922 6.077219 3.305788 4.106429 33 H 3.272543 3.896492 7.442483 2.595912 2.072904 34 H 3.416590 2.314488 6.347777 3.355846 2.059476 35 H 4.387109 4.941329 6.929477 2.535735 5.195847 36 H 4.784288 3.885967 5.443342 3.114815 5.176260 37 H 3.821662 4.587194 7.067395 3.851742 5.940212 38 H 5.206634 4.606650 6.390864 0.977350 2.436210 39 H 6.469802 4.494366 4.497763 2.325278 3.850434 40 H 6.940887 2.570400 2.609880 5.841366 5.225279 41 H 8.361931 5.195118 2.599135 4.755789 5.451322 42 H 5.869973 3.462482 6.119779 4.877829 2.131624 43 H 2.446470 6.821235 11.114604 6.183104 6.698329 44 H 8.006788 6.393876 7.112845 4.610723 3.131517 45 H 4.433281 8.694689 12.675483 7.050992 7.968156 46 H 4.908833 7.464030 10.167082 4.009272 6.076350 47 H 6.775795 10.857080 14.537804 8.520378 9.655036 48 H 7.117699 9.921661 12.430365 6.258143 8.184113 6 7 8 9 10 6 N 0.000000 7 N 5.090240 0.000000 8 N 6.964238 2.254399 0.000000 9 N 7.613546 10.703659 12.696975 0.000000 10 C 3.234838 2.975868 4.497714 10.392816 0.000000 11 C 2.496690 4.453586 5.941468 10.053295 1.562213 12 C 3.588746 2.428883 3.608839 10.445516 1.547208 13 C 4.674941 3.425749 4.407559 11.835117 1.535057 14 C 3.025085 5.385343 7.024931 10.102395 2.553700 15 C 1.298968 4.888089 6.496036 8.873384 2.558503 16 C 5.524586 4.317590 4.691574 12.934761 2.577534 17 C 5.502850 3.704990 4.720979 12.228996 2.548756 18 C 1.377523 5.990199 7.759633 6.865595 4.443917 19 C 6.854946 5.239801 5.241080 14.231329 3.867770 20 C 6.838028 4.733842 5.264702 13.582221 3.844791 21 C 6.060438 2.199030 1.324460 12.290294 3.602470 22 C 2.315154 6.471040 7.945842 7.773984 4.816201 23 C 7.398528 5.388158 5.486578 14.502763 4.332895 24 C 2.454675 6.708628 8.609476 5.395591 5.555435 25 C 6.400053 1.323738 1.353564 11.740745 4.126172 26 C 3.744738 7.874801 9.663797 4.833288 6.839276 27 C 2.832082 6.534057 8.614570 4.833661 5.624637 28 C 4.879701 8.737856 10.593537 3.511325 7.940684 29 C 4.217397 7.546333 9.641924 3.511309 6.917363 30 C 5.073885 8.595390 10.588098 2.592014 7.979792 31 C 6.468530 9.728627 11.726606 1.163399 9.297903 32 H 3.329166 4.967444 6.097714 10.940796 2.143591 33 H 2.971101 2.732559 4.162029 9.472640 2.161034 34 H 4.073258 3.303456 3.919512 11.130279 2.194551 35 H 2.800208 5.292552 7.171692 9.324197 2.831204 36 H 4.064199 5.514763 6.981144 11.070515 2.769908 37 H 3.253506 6.388646 7.984478 10.137262 3.502509 38 H 3.791054 1.918968 4.050319 9.732399 1.934193 39 H 5.277274 3.548282 4.951698 11.529046 2.710643 40 H 7.586064 6.077384 5.799649 15.069931 4.730403 41 H 7.579707 5.307376 5.847978 13.991611 4.714263 42 H 6.414328 3.228223 2.153102 12.899559 4.011332 43 H 3.359212 7.329318 8.687049 7.745223 5.835011 44 H 7.101389 2.103291 2.150387 11.898661 4.960476 45 H 4.108449 8.273199 9.903729 5.634088 7.126621 46 H 2.452411 5.808218 7.969738 5.652280 4.850161 47 H 5.845862 9.678872 11.457170 3.494545 8.916800 48 H 4.846289 7.696631 9.852655 3.494774 7.247794 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834032 5.829747 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906466 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.586998 6.197628 4.757835 2.438891 23 C 5.074064 5.088468 2.797945 5.177825 6.532326 24 C 4.942240 5.582798 7.052457 5.333104 3.584987 25 C 5.643744 3.478775 4.235290 6.573620 6.148193 26 C 6.172395 6.711932 8.344796 6.612021 4.731269 27 C 5.224575 5.847259 7.072587 5.375643 4.124304 28 C 7.364728 7.843493 9.450376 7.687270 5.979221 29 C 6.587300 7.114809 8.343152 6.648636 5.509906 30 C 7.548363 8.024829 9.455171 7.708292 6.310055 31 C 8.922858 9.347726 10.754842 9.014312 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829550 4.236449 3.133505 35 H 2.167193 4.189389 3.538462 1.091014 2.749589 36 H 2.172195 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788217 3.750411 39 H 3.766741 3.870756 2.131121 3.653092 4.950883 40 H 5.147800 5.092093 3.427726 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931640 6.400641 5.626443 43 H 4.948403 5.464092 7.199066 5.798121 3.498729 44 H 6.490803 4.461887 5.034043 7.289016 6.983630 45 H 6.359038 6.879038 8.609541 6.922040 4.861912 46 H 4.573177 5.258363 6.231663 4.612095 3.718024 47 H 8.303660 8.740460 10.432151 8.663693 6.875382 48 H 7.050525 7.552844 8.595003 6.975252 6.140498 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299015 6.832944 4.530033 4.985248 22 C 6.664057 7.300774 1.373746 8.017091 8.567287 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806561 1.470229 9.274905 9.174916 25 C 4.906902 4.337292 7.253852 5.578281 5.069967 26 C 9.134334 9.162814 2.510949 10.499928 10.528423 27 C 8.129789 7.592941 2.482733 9.429865 8.963030 28 C 10.331744 10.158935 3.780363 11.689532 11.537146 29 C 9.451432 8.762196 3.762700 10.734375 10.121747 30 C 10.479808 9.985242 4.273612 11.801961 11.358468 31 C 11.825696 11.203402 5.702207 13.133294 12.566739 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139901 4.491908 3.634728 5.471531 5.748345 34 H 2.893779 4.122798 4.799493 4.169900 5.117262 35 H 4.547220 3.840708 4.099330 5.565014 4.988873 36 H 3.346743 3.011416 5.347139 4.128569 3.849932 37 H 4.530114 4.637500 4.293213 5.492591 5.581312 38 H 4.023044 2.901096 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699279 4.790504 7.109227 4.386674 5.355550 43 H 7.582526 8.339967 2.220426 8.924872 9.593251 44 H 5.794315 4.888782 7.956050 6.362372 5.527992 45 H 9.254823 9.552121 2.745107 10.623686 10.892624 46 H 7.371389 6.637313 2.671093 8.625695 7.994841 47 H 11.260839 11.187172 4.655543 12.627787 12.564465 48 H 9.793141 8.846783 4.630078 11.020858 10.172436 21 22 23 24 25 21 C 0.000000 22 C 6.881898 0.000000 23 C 5.063881 8.855659 0.000000 24 C 7.827622 2.538461 9.809948 0.000000 25 C 2.090980 7.665357 5.625292 7.948201 0.000000 26 C 8.869116 3.026383 11.110370 1.403718 9.062854 27 C 7.996373 3.776910 9.773109 1.403218 7.763391 28 C 9.908399 4.409871 12.216128 2.425840 9.888816 29 C 9.132454 4.958868 11.008137 2.426748 8.707944 30 C 10.032677 5.218559 12.175434 2.803578 9.731590 31 C 11.259277 6.623474 13.446253 4.232192 10.808428 32 H 4.945082 4.212171 4.845078 5.688501 6.036409 33 H 3.200938 3.826931 6.131358 4.664278 3.871316 34 H 2.646437 4.615829 5.108658 6.064877 4.137498 35 H 6.403972 4.873250 5.722726 4.902774 6.523931 36 H 6.147268 5.781243 4.315747 6.398493 6.582056 37 H 7.005554 4.632305 5.935098 5.352401 7.591964 38 H 3.674879 5.668577 5.125126 5.630431 3.138569 39 H 4.680242 7.284714 3.372950 7.430687 4.273566 40 H 5.044404 8.517358 2.162736 9.989483 6.329233 41 H 5.767358 9.439578 2.145524 9.847001 5.532914 42 H 1.081130 6.952292 5.157147 8.219132 3.150568 43 H 7.618040 1.080610 9.826925 2.948441 8.470728 44 H 3.136696 8.482497 6.216921 8.509222 1.081487 45 H 9.018220 2.729620 11.352676 2.165551 9.438679 46 H 7.395879 4.042903 8.870599 2.147512 7.057227 47 H 10.758801 5.069038 13.205098 3.408739 10.799438 48 H 9.461251 5.900691 11.162491 3.409931 8.811476 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452757 1.428615 32 H 6.808405 6.143532 8.076901 7.522888 8.394713 33 H 5.737265 4.985736 6.842638 6.223843 7.057540 34 H 7.087428 6.532003 8.309346 7.839606 8.647173 35 H 6.243213 4.689242 7.183887 5.876885 7.031754 36 H 7.694178 6.366653 8.754330 7.608172 8.721869 37 H 6.515652 5.540837 7.612571 6.793006 7.738450 38 H 6.950300 5.295644 7.808283 6.372827 7.561285 39 H 8.816587 7.037923 9.704901 8.114791 9.397449 40 H 11.155673 10.252749 12.394141 11.584679 12.596351 41 H 11.226103 9.504233 12.161903 10.585118 11.875160 42 H 9.192541 8.548007 10.311983 9.739928 10.566393 43 H 2.918969 4.322939 4.254899 5.323129 5.299482 44 H 9.622534 8.174592 10.336505 8.997659 10.053755 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410811 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795050 0.000000 33 H 8.375643 3.252962 0.000000 34 H 10.008988 2.605514 1.778923 0.000000 35 H 8.273435 3.059628 4.266718 4.747886 0.000000 36 H 10.001512 2.495852 4.718874 4.526874 1.776025 37 H 9.047400 2.476030 4.855840 4.878030 1.774296 38 H 8.729649 4.034592 2.598105 3.460081 3.490689 39 H 10.546904 4.319928 4.529529 4.581903 3.540353 40 H 13.954417 4.494531 6.149402 4.651210 6.434442 41 H 13.020486 5.807070 6.601173 6.116758 5.550741 42 H 11.839111 4.907537 3.584443 2.546365 6.838153 43 H 6.633718 5.144526 4.666041 5.396507 5.930010 44 H 11.033628 6.968096 4.765888 5.189771 7.119255 45 H 4.581220 6.840293 5.920875 7.093344 6.713333 46 H 4.596591 5.578239 4.518533 6.038790 3.823273 47 H 2.676191 8.953784 7.720514 9.141053 8.206134 48 H 2.676153 8.052309 6.726696 8.371827 6.088253 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822069 0.000000 39 H 3.174315 4.711906 2.413977 0.000000 40 H 4.929040 6.135528 6.056553 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410180 7.181038 4.505613 5.348154 4.682231 43 H 6.816213 5.593060 6.662758 8.345199 9.357186 44 H 7.267646 8.338406 3.663385 4.659111 7.148407 45 H 8.008000 6.736611 7.464746 9.317925 11.190499 46 H 5.532223 4.920523 4.403420 6.025998 9.500982 47 H 9.741802 8.530499 8.831852 10.759914 13.294360 48 H 7.851300 7.199925 6.471383 8.093541 11.928985 41 42 43 44 45 41 H 0.000000 42 H 6.227508 0.000000 43 H 10.484700 7.616161 0.000000 44 H 5.801605 4.167719 9.289873 0.000000 45 H 11.662308 9.219332 2.255150 10.080863 0.000000 46 H 8.488836 8.010689 4.795832 7.443707 4.298394 47 H 13.211268 11.115095 4.702438 11.253923 2.452105 48 H 10.531219 10.157235 6.345182 8.983293 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743430 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710123464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3059 376. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 350 253. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000012 -0.000001524 -0.000000965 2 9 -0.000000084 -0.000000419 -0.000000392 3 9 -0.000000383 0.000001971 -0.000000068 4 8 -0.000000025 0.000000694 0.000000279 5 7 0.000000609 -0.000000160 0.000001393 6 7 -0.000000052 -0.000000322 -0.000000635 7 7 0.000000036 0.000000257 0.000001843 8 7 0.000000432 0.000000067 0.000002113 9 7 0.000000123 -0.000000527 0.000000058 10 6 0.000000046 0.000000249 0.000000049 11 6 -0.000000244 -0.000000016 -0.000000863 12 6 0.000000189 -0.000000240 0.000000693 13 6 -0.000000122 0.000000727 -0.000000041 14 6 -0.000000514 0.000000691 -0.000001339 15 6 -0.000000129 -0.000000572 -0.000000808 16 6 -0.000000141 0.000000372 -0.000000195 17 6 -0.000000253 0.000001548 0.000000168 18 6 0.000000051 -0.000001016 -0.000000634 19 6 -0.000000228 0.000000770 -0.000000227 20 6 -0.000000315 0.000001985 0.000000209 21 6 0.000000741 -0.000000397 0.000001729 22 6 0.000000080 -0.000001796 -0.000001058 23 6 -0.000000301 0.000001599 -0.000000058 24 6 -0.000000027 -0.000000981 -0.000000576 25 6 0.000000789 0.000000858 0.000002599 26 6 0.000000077 -0.000001593 -0.000000666 27 6 -0.000000051 -0.000000235 -0.000000237 28 6 0.000000142 -0.000001542 -0.000000423 29 6 -0.000000122 -0.000000087 -0.000000163 30 6 0.000000060 -0.000000731 -0.000000240 31 6 0.000000212 -0.000000604 -0.000000135 32 1 -0.000000232 -0.000000317 -0.000001031 33 1 0.000000288 -0.000000670 0.000000654 34 1 0.000000275 -0.000000819 0.000000348 35 1 -0.000000464 0.000001012 -0.000001127 36 1 -0.000000578 0.000001107 -0.000001314 37 1 -0.000000592 0.000000456 -0.000001894 38 1 0.000000055 0.000000875 0.000000858 39 1 -0.000000247 0.000001858 0.000000377 40 1 -0.000000208 0.000000466 -0.000000413 41 1 -0.000000402 0.000002611 0.000000336 42 1 0.000000545 -0.000000812 0.000001601 43 1 0.000000138 -0.000002342 -0.000001057 44 1 0.000000582 0.000000952 0.000002871 45 1 0.000000184 -0.000002200 -0.000000910 46 1 -0.000000096 0.000000296 -0.000000187 47 1 0.000000224 -0.000001994 -0.000000604 48 1 -0.000000058 0.000000493 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002871 RMS 0.000000899 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 0.000000057 Search for a local minimum. Step number 165 out of a maximum of 288 All quantities 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= 3.32D-11 DEPred=-2.84D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-6.49123528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47671 0.52329 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 0.00000 -0.00000 2.60314 R12 2.50150 0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 -0.00000 0.00000 2.04304 R39 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 -0.00000 0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 -0.00000 0.00000 -0.00000 2.65170 R42 2.04371 0.00000 -0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 -0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 -0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 -0.00000 0.00000 2.69969 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 -0.00000 0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 -0.00000 0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 -0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 -0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 -0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 -0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 -0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 -0.00000 0.00000 -0.00000 1.92022 A19 1.89922 0.00000 -0.00000 0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 -0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 -0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 -0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 -0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 -0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 -0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 -0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 -0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 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A55 2.14416 -0.00000 -0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 -0.00000 -0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 -0.00000 0.00000 0.00000 1.92297 A58 2.10571 -0.00000 0.00000 -0.00000 0.00000 2.10571 A59 2.25449 -0.00000 -0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 -0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 -0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 -0.00000 0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 -0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 -0.00000 0.00000 2.07189 A66 2.00203 -0.00000 -0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 -0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 -0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 -0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 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0.00000 -3.13999 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 -0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00087 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 0.000030 0.000004 NO Predicted change in Energy=-2.594648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595302 2.560097 2 9 0 -3.572668 -1.272260 1.666712 3 9 0 -6.950206 -1.307320 -1.571075 4 8 0 -0.926174 0.488292 -1.189489 5 7 0 -2.337246 2.045231 0.855968 6 7 0 1.552298 -0.731094 0.280554 7 7 0 -2.056186 2.825217 -0.211343 8 7 0 -3.813788 3.660738 0.926662 9 7 0 8.536337 1.812207 -1.368961 10 6 0 -1.598768 -0.113589 -0.111400 11 6 0 -0.842049 -1.436831 0.230531 12 6 0 -1.565813 0.843142 1.104098 13 6 0 -3.049143 -0.441383 -0.492668 14 6 0 -0.675952 -2.318594 -1.010144 15 6 0 0.497082 -1.198520 0.876667 16 6 0 -3.964459 -0.998947 0.401759 17 6 0 -3.519976 -0.193047 -1.784363 18 6 0 2.634597 -0.650795 1.128935 19 6 0 -5.275868 -1.299032 0.071121 20 6 0 -4.827797 -0.476988 -2.166572 21 6 0 -3.386776 2.555510 1.518547 22 6 0 2.388949 -1.078349 2.411133 23 6 0 -5.685240 -1.026160 -1.225827 24 6 0 3.909276 -0.131163 0.612459 25 6 0 -2.971903 3.777371 -0.126790 26 6 0 5.071605 -0.109670 1.399195 27 6 0 3.974877 0.359409 -0.700574 28 6 0 6.261746 0.388724 0.895842 29 6 0 5.160115 0.859873 -1.215752 30 6 0 6.313200 0.878173 -0.418289 31 6 0 7.538595 1.392812 -0.942209 32 1 0 -1.464040 -1.965964 0.958897 33 1 0 -0.528805 1.131598 1.293860 34 1 0 -1.974406 0.369034 1.996212 35 1 0 -0.042106 -1.822161 -1.746421 36 1 0 -1.646867 -2.529391 -1.465645 37 1 0 -0.212387 -3.269217 -0.733918 38 1 0 -1.187107 1.430087 -1.201676 39 1 0 -2.826933 0.228614 -2.503490 40 1 0 -5.949625 -1.729869 0.802059 41 1 0 -5.179904 -0.279693 -3.172798 42 1 0 -3.793322 2.101909 2.411748 43 1 0 3.058310 -1.114284 3.258707 44 1 0 -3.024272 4.579917 -0.849834 45 1 0 5.054328 -0.489644 2.415224 46 1 0 3.078617 0.343154 -1.310256 47 1 0 7.153829 0.399549 1.512863 48 1 0 5.198814 1.237953 -2.231876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610427 4.273331 6.297522 0.000000 5 N 5.076678 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336625 8.720845 3.129018 4.813276 7 N 5.930679 4.755641 6.548142 2.773971 1.351490 8 N 7.158657 4.994024 6.384152 4.783390 2.189757 9 N 9.352238 12.859131 15.798902 9.556363 11.101325 10 C 3.861744 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673149 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916996 14 C 3.916890 4.080605 6.379936 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231484 1.352148 3.591915 3.738332 3.481544 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261435 9.979455 4.399056 5.662357 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961504 3.835144 6.096330 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138957 5.874709 23 C 7.499629 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641534 11.139099 5.197338 6.619292 25 C 7.073812 5.392248 6.615658 4.016513 2.090195 26 C 4.702538 8.726204 12.441094 6.559894 7.734970 27 C 4.976473 8.076622 11.085720 4.927063 6.716227 28 C 6.077493 10.003440 13.546879 7.484966 8.757183 29 C 6.293999 9.440132 12.307837 6.097678 7.868132 30 C 6.766618 10.329665 13.491598 7.290767 8.821335 31 C 8.191202 11.720463 14.751662 8.516550 10.059390 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272553 3.896493 7.442484 2.595914 2.072904 34 H 3.416600 2.314488 6.347777 3.355846 2.059476 35 H 4.387106 4.941330 6.929477 2.535733 5.195846 36 H 4.784284 3.885968 5.443342 3.114814 5.176260 37 H 3.821654 4.587194 7.067395 3.851740 5.940212 38 H 5.206640 4.606651 6.390866 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869987 3.462482 6.119774 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183108 6.698337 44 H 8.006797 6.393881 7.112854 4.610724 3.131517 45 H 4.433281 8.694701 12.675489 7.051009 7.968201 46 H 4.908832 7.464013 10.167073 4.009239 6.076278 47 H 6.775795 10.857088 14.537808 8.520389 9.655064 48 H 7.117699 9.921646 12.430357 6.258119 8.184050 6 7 8 9 10 6 N 0.000000 7 N 5.090232 0.000000 8 N 6.964231 2.254399 0.000000 9 N 7.613546 10.703635 12.696950 0.000000 10 C 3.234835 2.975870 4.497713 10.392810 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588740 2.428883 3.608840 10.445503 1.547208 13 C 4.674939 3.425753 4.407559 11.835113 1.535057 14 C 3.025088 5.385343 7.024930 10.102402 2.553699 15 C 1.298968 4.888088 6.496036 8.873384 2.558503 16 C 5.524585 4.317595 4.691576 12.934757 2.577534 17 C 5.502848 3.704995 4.720978 12.228993 2.548756 18 C 1.377523 5.990196 7.759632 6.865595 4.443917 19 C 6.854944 5.239806 5.241082 14.231326 3.867771 20 C 6.838026 4.733847 5.264702 13.582219 3.844791 21 C 6.060432 2.199029 1.324460 12.290274 3.602469 22 C 2.315154 6.471045 7.945850 7.773983 4.816204 23 C 7.398527 5.388164 5.486579 14.502760 4.332895 24 C 2.454675 6.708619 8.609469 5.395591 5.555433 25 C 6.400045 1.323738 1.353564 11.740717 4.126173 26 C 3.744736 7.874821 9.663823 4.833288 6.839283 27 C 2.832084 6.534008 8.614520 4.833662 5.624622 28 C 4.879700 8.737868 10.593555 3.511325 7.940689 29 C 4.217399 7.546284 9.641873 3.511309 6.917349 30 C 5.073885 8.595372 10.588080 2.592014 7.979787 31 C 6.468531 9.728606 11.726584 1.163399 9.297898 32 H 3.329166 4.967445 6.097715 10.940797 2.143590 33 H 2.971093 2.732558 4.162030 9.472626 2.161034 34 H 4.073254 3.303456 3.919512 11.130268 2.194551 35 H 2.800211 5.292552 7.171690 9.324205 2.831203 36 H 4.064202 5.514765 6.981143 11.070522 2.769908 37 H 3.253511 6.388646 7.984477 10.137274 3.502509 38 H 3.791048 1.918970 4.050318 9.732387 1.934193 39 H 5.277272 3.548286 4.951696 11.529043 2.710643 40 H 7.586063 6.077389 5.799652 15.069928 4.730404 41 H 7.579706 5.307381 5.847977 13.991609 4.714263 42 H 6.414323 3.228223 2.153102 12.899542 4.011330 43 H 3.359212 7.329324 8.687060 7.745221 5.835015 44 H 7.101380 2.103291 2.150387 11.898630 4.960478 45 H 4.108446 8.273244 9.903786 5.634089 7.126636 46 H 2.452414 5.808136 7.969655 5.652280 4.850134 47 H 5.845861 9.678901 11.457207 3.494545 8.916810 48 H 4.846291 7.696557 9.852576 3.494774 7.247773 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587004 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582793 7.052456 5.333106 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711948 8.344802 6.612010 4.731268 27 C 5.224577 5.847228 7.072576 5.375662 4.124305 28 C 7.364727 7.843503 9.450380 7.687263 5.979220 29 C 6.587302 7.114779 8.343142 6.648654 5.509907 30 C 7.548364 8.024819 9.455168 7.708297 6.310055 31 C 8.922858 9.347714 10.754838 9.014319 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626444 43 H 4.948404 5.464099 7.199069 5.798118 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359034 6.879073 8.609553 6.922017 4.861909 46 H 4.573182 5.258309 6.231644 4.612132 3.718026 47 H 8.303658 8.740481 10.432159 8.663679 6.875380 48 H 7.050528 7.552800 8.594988 6.975281 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299013 6.832944 4.530033 4.985247 22 C 6.664059 7.300776 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174915 25 C 4.906907 4.337297 7.253849 5.578287 5.069973 26 C 9.134339 9.162819 2.510949 10.499932 10.528427 27 C 8.129780 7.592932 2.482733 9.429858 8.963023 28 C 10.331748 10.158939 3.780363 11.689535 11.537149 29 C 9.451423 8.762187 3.762700 10.734368 10.121741 30 C 10.479805 9.985239 4.273612 11.801959 11.358466 31 C 11.825693 11.203400 5.702207 13.133291 12.566737 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634726 5.471532 5.748345 34 H 2.893779 4.122798 4.799493 4.169900 5.117261 35 H 4.547220 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023046 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699276 4.790499 7.109228 4.386670 5.355545 43 H 7.582529 8.339969 2.220425 8.924874 9.593253 44 H 5.794321 4.888787 7.956046 6.362380 5.528000 45 H 9.254834 9.552130 2.745106 10.623694 10.892631 46 H 7.371373 6.637297 2.671093 8.625682 7.994829 47 H 11.260846 11.187179 4.655543 12.627793 12.564471 48 H 9.793127 8.846770 4.630079 11.020847 10.172425 21 22 23 24 25 21 C 0.000000 22 C 6.881906 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827617 2.538461 9.809947 0.000000 25 C 2.090980 7.665363 5.625299 7.948192 0.000000 26 C 8.869140 3.026384 11.110374 1.403718 9.062877 27 C 7.996329 3.776908 9.773103 1.403218 7.763339 28 C 9.908415 4.409872 12.216131 2.425840 9.888830 29 C 9.132410 4.958867 11.008130 2.426748 8.707889 30 C 10.032663 5.218558 12.175432 2.803577 9.731569 31 C 11.259259 6.623473 13.446251 4.232192 10.808404 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826937 6.131359 4.664272 3.871316 34 H 2.646437 4.615836 5.108658 6.064873 4.137499 35 H 6.403970 4.873248 5.722726 4.902777 6.523930 36 H 6.147267 5.781240 4.315747 6.398495 6.582058 37 H 7.005553 4.632299 5.935098 5.352404 7.591964 38 H 3.674878 5.668581 5.125128 5.630427 3.138569 39 H 4.680239 7.284716 3.372950 7.430686 4.273569 40 H 5.044405 8.517359 2.162736 9.989482 6.329240 41 H 5.767356 9.439580 2.145524 9.847001 5.532919 42 H 1.081130 6.952302 5.157143 8.219128 3.150568 43 H 7.618050 1.080610 9.826927 2.948440 8.470735 44 H 3.136696 8.482502 6.216929 8.509211 1.081487 45 H 9.018272 2.729622 11.352684 2.165551 9.438731 46 H 7.395806 4.042901 8.870588 2.147512 7.057139 47 H 10.758836 5.069039 13.205103 3.408739 10.799471 48 H 9.461183 5.900689 11.162481 3.409931 8.811393 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143535 8.076900 7.522891 8.394714 33 H 5.737285 4.985698 6.842650 6.223808 7.057528 34 H 7.087444 6.531976 8.309356 7.839580 8.647164 35 H 6.243202 4.689264 7.183879 5.876906 7.031760 36 H 7.694168 6.366671 8.754323 7.608190 8.721875 37 H 6.515633 5.540868 7.612559 6.793035 7.738458 38 H 6.950314 5.295614 7.808292 6.372798 7.561276 39 H 8.816592 7.037914 9.704905 8.114782 9.397447 40 H 11.155677 10.252742 12.394144 11.584672 12.596348 41 H 11.226106 9.504228 12.161906 10.585113 11.875158 42 H 9.192566 8.547968 10.312001 9.739889 10.566381 43 H 2.918971 4.322936 4.254899 5.323126 5.299480 44 H 9.622556 8.174536 10.336518 8.997600 10.053732 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375630 3.252961 0.000000 34 H 10.008978 2.605515 1.778923 0.000000 35 H 8.273442 3.059628 4.266718 4.747886 0.000000 36 H 10.001519 2.495852 4.718873 4.526875 1.776025 37 H 9.047410 2.476030 4.855839 4.878031 1.774296 38 H 8.729638 4.034592 2.598106 3.460081 3.490687 39 H 10.546901 4.319927 4.529530 4.581903 3.540352 40 H 13.954415 4.494531 6.149403 4.651210 6.434442 41 H 13.020484 5.807069 6.601174 6.116757 5.550740 42 H 11.839096 4.907537 3.584445 2.546366 6.838152 43 H 6.633716 5.144526 4.666048 5.396514 5.930007 44 H 11.033600 6.968098 4.765888 5.189772 7.119254 45 H 4.581220 6.840288 5.920917 7.093378 6.713310 46 H 4.596591 5.578245 4.518468 6.038745 3.823316 47 H 2.676191 8.953781 7.720538 9.141074 8.206120 48 H 2.676153 8.052313 6.726645 8.371788 6.088285 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174314 4.711905 2.413978 0.000000 40 H 4.929040 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348149 4.682228 43 H 6.816210 5.593054 6.662763 8.345201 9.357188 44 H 7.267649 8.338407 3.663386 4.659115 7.148415 45 H 8.007979 6.736572 7.464774 9.317935 11.190507 46 H 5.532256 4.920579 4.403363 6.025981 9.500971 47 H 9.741788 8.530475 8.831871 10.759922 13.294366 48 H 7.851327 7.199969 6.471338 8.093526 11.928974 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484702 7.616174 0.000000 44 H 5.801613 4.167719 9.289879 0.000000 45 H 11.662314 9.219386 2.255156 10.080915 0.000000 46 H 8.488825 8.010622 4.795828 7.443614 4.298394 47 H 13.211273 11.115130 4.702439 11.253957 2.452105 48 H 10.531209 10.157174 6.345178 8.983202 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710477180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2963. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2416 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2963. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001591 -0.000001054 2 9 -0.000000040 -0.000000398 -0.000000404 3 9 -0.000000398 0.000001974 -0.000000072 4 8 -0.000000065 0.000000794 0.000000325 5 7 0.000000277 -0.000000183 0.000001539 6 7 -0.000000221 -0.000000456 -0.000000585 7 7 0.000000533 0.000000555 0.000001521 8 7 0.000000764 -0.000000144 0.000002507 9 7 0.000000016 -0.000000591 0.000000100 10 6 -0.000000054 0.000000269 0.000000021 11 6 -0.000000197 0.000000001 -0.000000754 12 6 0.000000322 -0.000000523 0.000000562 13 6 -0.000000146 0.000000773 0.000000026 14 6 -0.000000482 0.000000692 -0.000001313 15 6 0.000000005 -0.000000523 -0.000000879 16 6 -0.000000131 0.000000399 -0.000000239 17 6 -0.000000214 0.000001566 0.000000228 18 6 -0.000000045 -0.000001025 -0.000000855 19 6 -0.000000195 0.000000778 -0.000000228 20 6 -0.000000323 0.000001993 0.000000161 21 6 0.000000363 -0.000000125 0.000001753 22 6 0.000000085 -0.000001764 -0.000000858 23 6 -0.000000319 0.000001571 -0.000000017 24 6 0.000000072 -0.000000950 -0.000000533 25 6 0.000000462 0.000000572 0.000002470 26 6 0.000000105 -0.000001577 -0.000000656 27 6 -0.000000073 -0.000000238 -0.000000291 28 6 0.000000100 -0.000001522 -0.000000384 29 6 -0.000000109 -0.000000128 -0.000000195 30 6 -0.000000047 -0.000000795 -0.000000185 31 6 0.000000447 -0.000000483 -0.000000225 32 1 -0.000000213 -0.000000314 -0.000001039 33 1 0.000000301 -0.000000628 0.000000640 34 1 0.000000243 -0.000000817 0.000000356 35 1 -0.000000496 0.000000992 -0.000001090 36 1 -0.000000561 0.000001089 -0.000001331 37 1 -0.000000607 0.000000457 -0.000001911 38 1 0.000000060 0.000000896 0.000000887 39 1 -0.000000249 0.000001873 0.000000362 40 1 -0.000000200 0.000000466 -0.000000418 41 1 -0.000000405 0.000002617 0.000000322 42 1 0.000000613 -0.000000776 0.000001479 43 1 0.000000185 -0.000002332 -0.000000992 44 1 0.000000621 0.000000936 0.000002869 45 1 0.000000160 -0.000002139 -0.000000885 46 1 -0.000000096 0.000000250 -0.000000199 47 1 0.000000231 -0.000001946 -0.000000593 48 1 -0.000000044 0.000000457 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002869 RMS 0.000000897 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 0.000000045 Search for a local minimum. Step number 166 out of a maximum of 288 All quantities 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= 1.50D-11 DEPred=-2.59D-11 R=-5.78D-01 Trust test=-5.78D-01 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.89512762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57369 0.42631 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 -0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 -0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 -0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 0.00000 2.60314 R12 2.50150 0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.912364D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595300 2.560096 2 9 0 -3.572668 -1.272265 1.666709 3 9 0 -6.950205 -1.307318 -1.571079 4 8 0 -0.926175 0.488297 -1.189486 5 7 0 -2.337249 2.045229 0.855975 6 7 0 1.552298 -0.731094 0.280553 7 7 0 -2.056189 2.825219 -0.211334 8 7 0 -3.813793 3.660734 0.926672 9 7 0 8.536341 1.812197 -1.368965 10 6 0 -1.598769 -0.113587 -0.111399 11 6 0 -0.842049 -1.436829 0.230528 12 6 0 -1.565815 0.843140 1.104101 13 6 0 -3.049142 -0.441381 -0.492668 14 6 0 -0.675951 -2.318590 -1.010148 15 6 0 0.497082 -1.198519 0.876665 16 6 0 -3.964459 -0.998948 0.401757 17 6 0 -3.519975 -0.193042 -1.784363 18 6 0 2.634597 -0.650793 1.128934 19 6 0 -5.275868 -1.299033 0.071117 20 6 0 -4.827796 -0.476983 -2.166574 21 6 0 -3.386780 2.555505 1.518554 22 6 0 2.388948 -1.078346 2.411132 23 6 0 -5.685239 -1.026158 -1.225831 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971907 3.777371 -0.126779 26 6 0 5.071600 -0.109650 1.399202 27 6 0 3.974884 0.359387 -0.700583 28 6 0 6.261742 0.388743 0.895848 29 6 0 5.160122 0.859848 -1.215762 30 6 0 6.313202 0.878168 -0.418292 31 6 0 7.538599 1.392805 -0.942213 32 1 0 -1.464039 -1.965965 0.958893 33 1 0 -0.528807 1.131597 1.293864 34 1 0 -1.974407 0.369030 1.996214 35 1 0 -0.042105 -1.822154 -1.746425 36 1 0 -1.646866 -2.529386 -1.465649 37 1 0 -0.212385 -3.269212 -0.733925 38 1 0 -1.187108 1.430092 -1.201671 39 1 0 -2.826933 0.228621 -2.503488 40 1 0 -5.949624 -1.729873 0.802054 41 1 0 -5.179902 -0.279686 -3.172799 42 1 0 -3.793325 2.101901 2.411754 43 1 0 3.058310 -1.114283 3.258707 44 1 0 -3.024278 4.579919 -0.849821 45 1 0 5.054319 -0.489604 2.415237 46 1 0 3.078628 0.343116 -1.310271 47 1 0 7.153820 0.399584 1.512875 48 1 0 5.198827 1.237910 -2.231893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076674 3.631710 6.197542 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129018 4.813279 7 N 5.930675 4.755641 6.548141 2.773972 1.351491 8 N 7.158653 4.994023 6.384151 4.783391 2.189757 9 N 9.352238 12.859134 15.798903 9.556366 11.101334 10 C 3.861742 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673145 2.969668 6.385352 2.407405 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916892 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231484 1.352148 3.591915 3.738332 3.481543 17 C 6.260152 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261436 9.979455 4.399056 5.662358 19 C 6.538939 2.333992 2.345268 4.868624 4.520572 20 C 7.406452 4.111189 2.355565 4.136317 4.658345 21 C 5.961500 3.835143 6.096329 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138956 5.874706 23 C 7.499629 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641536 11.139099 5.197339 6.619295 25 C 7.073808 5.392248 6.615657 4.016513 2.090195 26 C 4.702538 8.726203 12.441092 6.559890 7.734962 27 C 4.976474 8.076627 11.085722 4.927070 6.716245 28 C 6.077493 10.003439 13.546877 7.484963 8.757178 29 C 6.294000 9.440137 12.307838 6.097684 7.868151 30 C 6.766619 10.329667 13.491598 7.290769 8.821342 31 C 8.191203 11.720466 14.751663 8.516552 10.059398 32 H 2.768309 2.329923 6.077219 3.305788 4.106429 33 H 3.272549 3.896493 7.442484 2.595914 2.072904 34 H 3.416597 2.314489 6.347777 3.355846 2.059476 35 H 4.387107 4.941329 6.929476 2.535733 5.195846 36 H 4.784286 3.885967 5.443342 3.114814 5.176260 37 H 3.821657 4.587194 7.067395 3.851741 5.940212 38 H 5.206637 4.606651 6.390865 0.977350 2.436211 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451323 42 H 5.869982 3.462481 6.119773 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183106 6.698334 44 H 8.006793 6.393880 7.112852 4.610725 3.131517 45 H 4.433281 8.694697 12.675487 7.051001 7.968183 46 H 4.908833 7.464021 10.167076 4.009253 6.076309 47 H 6.775795 10.857085 14.537806 8.520384 9.655053 48 H 7.117699 9.921653 12.430359 6.258129 8.184078 6 7 8 9 10 6 N 0.000000 7 N 5.090235 0.000000 8 N 6.964234 2.254399 0.000000 9 N 7.613546 10.703645 12.696962 0.000000 10 C 3.234836 2.975870 4.497713 10.392813 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588743 2.428883 3.608840 10.445510 1.547208 13 C 4.674940 3.425752 4.407558 11.835115 1.535057 14 C 3.025086 5.385344 7.024930 10.102399 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524586 4.317595 4.691575 12.934759 2.577534 17 C 5.502848 3.704994 4.720977 12.228994 2.548756 18 C 1.377523 5.990197 7.759634 6.865595 4.443917 19 C 6.854945 5.239805 5.241081 14.231328 3.867771 20 C 6.838027 4.733846 5.264701 13.582220 3.844791 21 C 6.060435 2.199029 1.324460 12.290284 3.602469 22 C 2.315154 6.471043 7.945848 7.773983 4.816203 23 C 7.398527 5.388164 5.486578 14.502761 4.332895 24 C 2.454675 6.708623 8.609473 5.395591 5.555434 25 C 6.400048 1.323738 1.353564 11.740729 4.126173 26 C 3.744737 7.874812 9.663814 4.833288 6.839280 27 C 2.832083 6.534029 8.614542 4.833662 5.624628 28 C 4.879701 8.737863 10.593549 3.511325 7.940687 29 C 4.217398 7.546304 9.641895 3.511309 6.917355 30 C 5.073885 8.595379 10.588089 2.592014 7.979789 31 C 6.468531 9.728615 11.726595 1.163399 9.297900 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971097 2.732558 4.162030 9.472633 2.161034 34 H 4.073257 3.303456 3.919512 11.130274 2.194551 35 H 2.800210 5.292552 7.171690 9.324201 2.831203 36 H 4.064201 5.514766 6.981143 11.070519 2.769908 37 H 3.253509 6.388646 7.984477 10.137268 3.502509 38 H 3.791050 1.918970 4.050319 9.732392 1.934193 39 H 5.277272 3.548286 4.951696 11.529043 2.710643 40 H 7.586064 6.077388 5.799651 15.069929 4.730404 41 H 7.579706 5.307380 5.847976 13.991609 4.714263 42 H 6.414325 3.228223 2.153102 12.899552 4.011330 43 H 3.359212 7.329322 8.687057 7.745222 5.835013 44 H 7.101384 2.103291 2.150387 11.898643 4.960478 45 H 4.108447 8.273225 9.903764 5.634089 7.126630 46 H 2.452413 5.808170 7.969691 5.652281 4.850145 47 H 5.845862 9.678888 11.457193 3.494545 8.916806 48 H 4.846290 7.696588 9.852610 3.494774 7.247782 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439587 22 C 3.914446 4.587002 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582796 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172394 6.711942 8.344800 6.612014 4.731268 27 C 5.224576 5.847242 7.072581 5.375653 4.124304 28 C 7.364727 7.843500 9.450378 7.687266 5.979220 29 C 6.587301 7.114793 8.343146 6.648646 5.509907 30 C 7.548363 8.024825 9.455170 7.708295 6.310055 31 C 8.922858 9.347720 10.754840 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931636 6.400639 5.626444 43 H 4.948403 5.464097 7.199068 5.798119 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359036 6.879059 8.609548 6.922026 4.861910 46 H 4.573180 5.258333 6.231651 4.612116 3.718025 47 H 8.303659 8.740473 10.432156 8.663685 6.875381 48 H 7.050527 7.552819 8.594994 6.975268 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832945 4.530032 4.985246 22 C 6.664059 7.300776 1.373746 8.017093 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274905 9.174915 25 C 4.906907 4.337296 7.253851 5.578286 5.069972 26 C 9.134337 9.162817 2.510949 10.499930 10.528426 27 C 8.129784 7.592935 2.482733 9.429861 8.963025 28 C 10.331747 10.158937 3.780363 11.689534 11.537147 29 C 9.451427 8.762190 3.762700 10.734371 10.121743 30 C 10.479807 9.985240 4.273612 11.801960 11.358467 31 C 11.825695 11.203401 5.702207 13.133293 12.566737 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139902 4.491908 3.634728 5.471532 5.748345 34 H 2.893780 4.122798 4.799494 4.169900 5.117261 35 H 4.547220 3.840707 4.099330 5.565014 4.988872 36 H 3.346742 3.011415 5.347139 4.128568 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699276 4.790499 7.109229 4.386669 5.355544 43 H 7.582529 8.339968 2.220425 8.924874 9.593252 44 H 5.794320 4.888787 7.956047 6.362379 5.527999 45 H 9.254830 9.552126 2.745107 10.623692 10.892628 46 H 7.371380 6.637303 2.671093 8.625687 7.994833 47 H 11.260844 11.187176 4.655543 12.627791 12.564468 48 H 9.793133 8.846775 4.630079 11.020851 10.172428 21 22 23 24 25 21 C 0.000000 22 C 6.881904 0.000000 23 C 5.063879 8.855660 0.000000 24 C 7.827621 2.538461 9.809947 0.000000 25 C 2.090980 7.665361 5.625298 7.948196 0.000000 26 C 8.869131 3.026384 11.110372 1.403718 9.062867 27 C 7.996349 3.776909 9.773105 1.403218 7.763361 28 C 9.908410 4.409871 12.216129 2.425840 9.888824 29 C 9.132430 4.958867 11.008132 2.426748 8.707912 30 C 10.032671 5.218559 12.175433 2.803578 9.731578 31 C 11.259269 6.623474 13.446252 4.232193 10.808414 32 H 4.945082 4.212170 4.845078 5.688501 6.036411 33 H 3.200939 3.826935 6.131359 4.664276 3.871316 34 H 2.646437 4.615835 5.108658 6.064876 4.137499 35 H 6.403970 4.873249 5.722725 4.902775 6.523931 36 H 6.147266 5.781241 4.315746 6.398494 6.582058 37 H 7.005553 4.632301 5.935098 5.352402 7.591965 38 H 3.674879 5.668579 5.125127 5.630429 3.138569 39 H 4.680239 7.284715 3.372950 7.430686 4.273568 40 H 5.044403 8.517360 2.162736 9.989482 6.329239 41 H 5.767355 9.439579 2.145524 9.847001 5.532918 42 H 1.081130 6.952300 5.157142 8.219132 3.150568 43 H 7.618048 1.080610 9.826926 2.948441 8.470733 44 H 3.136696 8.482500 6.216928 8.509215 1.081487 45 H 9.018252 2.729621 11.352681 2.165551 9.438709 46 H 7.395838 4.042902 8.870592 2.147512 7.057176 47 H 10.758823 5.069038 13.205101 3.408739 10.799457 48 H 9.461213 5.900690 11.162484 3.409931 8.811428 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522889 8.394713 33 H 5.737277 4.985715 6.842646 6.223824 7.057534 34 H 7.087439 6.531988 8.309353 7.839592 8.647169 35 H 6.243206 4.689254 7.183882 5.876896 7.031757 36 H 7.694172 6.366663 8.754326 7.608182 8.721872 37 H 6.515640 5.540854 7.612563 6.793022 7.738454 38 H 6.950308 5.295626 7.808288 6.372810 7.561280 39 H 8.816589 7.037917 9.704903 8.114785 9.397447 40 H 11.155676 10.252745 12.394144 11.584675 12.596350 41 H 11.226104 9.504229 12.161904 10.585114 11.875158 42 H 9.192558 8.547986 10.311996 9.739907 10.566389 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622546 8.174560 10.336512 8.997624 10.053741 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375637 3.252961 0.000000 34 H 10.008984 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526874 1.776025 37 H 9.047405 2.476030 4.855840 4.878031 1.774296 38 H 8.729643 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319927 4.529529 4.581903 3.540352 40 H 13.954416 4.494531 6.149403 4.651211 6.434441 41 H 13.020484 5.807070 6.601174 6.116757 5.550740 42 H 11.839105 4.907536 3.584445 2.546366 6.838151 43 H 6.633717 5.144526 4.666046 5.396512 5.930008 44 H 11.033612 6.968098 4.765887 5.189772 7.119255 45 H 4.581221 6.840290 5.920900 7.093365 6.713320 46 H 4.596591 5.578242 4.518496 6.038765 3.823297 47 H 2.676191 8.953783 7.720529 9.141066 8.206126 48 H 2.676153 8.052311 6.726668 8.371806 6.088271 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929039 6.135528 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410176 7.181037 4.505612 5.348149 4.682227 43 H 6.816211 5.593056 6.662761 8.345200 9.357188 44 H 7.267649 8.338407 3.663386 4.659115 7.148413 45 H 8.007987 6.736588 7.464762 9.317931 11.190504 46 H 5.532241 4.920554 4.403387 6.025987 9.500975 47 H 9.741794 8.530484 8.831862 10.759918 13.294364 48 H 7.851315 7.199950 6.471357 8.093531 11.928979 41 42 43 44 45 41 H 0.000000 42 H 6.227502 0.000000 43 H 10.484701 7.616172 0.000000 44 H 5.801612 4.167719 9.289876 0.000000 45 H 11.662311 9.219366 2.255153 10.080892 0.000000 46 H 8.488829 8.010652 4.795830 7.443653 4.298394 47 H 13.211271 11.115119 4.702438 11.253942 2.452105 48 H 10.531212 10.157202 6.345180 8.983240 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709555014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 335. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3346 2768. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000040 -0.000001572 -0.000001047 2 9 -0.000000038 -0.000000396 -0.000000396 3 9 -0.000000379 0.000001977 -0.000000062 4 8 -0.000000092 0.000000843 0.000000313 5 7 0.000000417 -0.000000068 0.000001260 6 7 -0.000000013 -0.000000364 -0.000000680 7 7 0.000000348 0.000000379 0.000001880 8 7 0.000000566 0.000000150 0.000002444 9 7 0.000000139 -0.000000536 0.000000047 10 6 -0.000000055 0.000000348 0.000000064 11 6 -0.000000231 -0.000000002 -0.000000838 12 6 0.000000184 -0.000000318 0.000000592 13 6 -0.000000125 0.000000752 -0.000000009 14 6 -0.000000484 0.000000672 -0.000001320 15 6 -0.000000171 -0.000000616 -0.000000751 16 6 -0.000000130 0.000000380 -0.000000204 17 6 -0.000000249 0.000001564 0.000000198 18 6 0.000000027 -0.000001070 -0.000000641 19 6 -0.000000225 0.000000778 -0.000000250 20 6 -0.000000321 0.000001981 0.000000192 21 6 0.000000641 -0.000000448 0.000001753 22 6 0.000000073 -0.000001735 -0.000000983 23 6 -0.000000303 0.000001587 -0.000000053 24 6 0.000000016 -0.000000958 -0.000000563 25 6 0.000000640 0.000000486 0.000002351 26 6 0.000000082 -0.000001588 -0.000000689 27 6 -0.000000024 -0.000000224 -0.000000250 28 6 0.000000147 -0.000001484 -0.000000513 29 6 -0.000000014 -0.000000102 -0.000000124 30 6 0.000000077 -0.000000736 -0.000000247 31 6 0.000000050 -0.000000653 -0.000000054 32 1 -0.000000222 -0.000000324 -0.000001019 33 1 0.000000293 -0.000000668 0.000000635 34 1 0.000000262 -0.000000839 0.000000357 35 1 -0.000000486 0.000001007 -0.000001097 36 1 -0.000000569 0.000001092 -0.000001329 37 1 -0.000000600 0.000000446 -0.000001902 38 1 0.000000087 0.000000852 0.000000874 39 1 -0.000000249 0.000001864 0.000000369 40 1 -0.000000199 0.000000467 -0.000000411 41 1 -0.000000397 0.000002612 0.000000334 42 1 0.000000544 -0.000000789 0.000001567 43 1 0.000000133 -0.000002331 -0.000001053 44 1 0.000000590 0.000000974 0.000002865 45 1 0.000000175 -0.000002175 -0.000000894 46 1 -0.000000104 0.000000286 -0.000000198 47 1 0.000000213 -0.000001986 -0.000000610 48 1 -0.000000063 0.000000482 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002865 RMS 0.000000896 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 0.000000024 Search for a local minimum. Step number 167 out of a maximum of 288 All quantities 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= -5.28D-11 DEPred=-8.91D-12 R= 5.92D+00 Trust test= 5.92D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-9.61832692D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 -0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 -0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 -0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00000 -0.00000 3.13417 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 -0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 -0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98617 0.00000 0.00000 -0.00000 -0.00000 -0.98617 D11 1.10083 -0.00000 0.00000 -0.00000 -0.00000 1.10083 D12 -3.12433 0.00000 0.00000 -0.00000 -0.00000 -3.12433 D13 2.11781 0.00000 0.00000 -0.00000 -0.00000 2.11781 D14 -2.07837 -0.00000 0.00000 -0.00000 -0.00000 -2.07837 D15 -0.02035 0.00000 0.00000 -0.00000 -0.00000 -0.02035 D16 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D17 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D18 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D19 0.03714 0.00000 0.00000 0.00000 0.00000 0.03714 D20 -0.00776 0.00000 0.00000 0.00000 0.00000 -0.00776 D21 -3.11987 0.00000 0.00000 0.00000 0.00000 -3.11986 D22 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D23 -3.13389 -0.00000 0.00000 0.00000 0.00000 -3.13388 D24 0.00561 0.00000 0.00000 -0.00000 -0.00000 0.00561 D25 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D26 0.00736 0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00822 D29 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D30 -0.92512 0.00000 0.00000 0.00000 0.00000 -0.92512 D31 1.24543 -0.00000 0.00000 0.00000 0.00000 1.24543 D32 -2.98994 0.00000 0.00000 0.00000 0.00000 -2.98993 D33 -2.99522 0.00000 0.00000 0.00000 0.00000 -2.99522 D34 -0.82468 -0.00000 0.00000 0.00000 0.00000 -0.82468 D35 1.22314 0.00000 0.00000 0.00000 0.00000 1.22314 D36 1.17134 -0.00000 0.00000 0.00000 0.00000 1.17134 D37 -2.94130 -0.00000 0.00000 0.00000 0.00000 -2.94130 D38 -0.89348 0.00000 0.00000 0.00000 0.00000 -0.89348 D39 1.15900 -0.00000 0.00000 -0.00000 -0.00000 1.15900 D40 -0.92547 0.00000 0.00000 -0.00000 -0.00000 -0.92547 D41 -3.02598 -0.00000 0.00000 -0.00000 -0.00000 -3.02598 D42 -3.07281 -0.00000 0.00000 -0.00000 -0.00000 -3.07281 D43 1.12590 0.00000 0.00000 -0.00000 -0.00000 1.12590 D44 -0.97461 0.00000 0.00000 -0.00000 -0.00000 -0.97461 D45 -0.96650 -0.00000 0.00000 -0.00000 -0.00000 -0.96650 D46 -3.05097 -0.00000 0.00000 -0.00000 -0.00000 -3.05097 D47 1.13171 -0.00000 0.00000 -0.00000 -0.00000 1.13171 D48 -3.09828 -0.00000 0.00000 -0.00000 -0.00000 -3.09828 D49 0.04798 0.00000 0.00000 -0.00000 -0.00000 0.04798 D50 1.12400 0.00000 0.00000 0.00000 0.00000 1.12400 D51 -2.01293 0.00000 0.00000 0.00000 0.00000 -2.01293 D52 -0.98887 -0.00000 0.00000 0.00000 0.00000 -0.98887 D53 2.15738 -0.00000 0.00000 0.00000 0.00000 2.15738 D54 1.12337 0.00000 0.00000 -0.00000 -0.00000 1.12337 D55 -0.97954 0.00000 0.00000 -0.00000 -0.00000 -0.97954 D56 -3.06759 0.00000 0.00000 -0.00000 -0.00000 -3.06759 D57 -1.07617 -0.00000 0.00000 -0.00000 -0.00000 -1.07617 D58 3.10410 -0.00000 0.00000 -0.00000 -0.00000 3.10410 D59 1.01605 -0.00000 0.00000 -0.00000 -0.00000 1.01605 D60 -3.12209 0.00000 0.00000 -0.00000 -0.00000 -3.12209 D61 1.05818 0.00000 0.00000 -0.00000 -0.00000 1.05818 D62 -1.02986 0.00000 0.00000 -0.00000 -0.00000 -1.02986 D63 1.92775 0.00000 0.00000 0.00001 0.00001 1.92776 D64 -1.24532 0.00000 0.00000 0.00001 0.00001 -1.24531 D65 -2.17289 0.00000 0.00000 0.00001 0.00001 -2.17288 D66 0.93723 0.00000 0.00000 0.00001 0.00001 0.93723 D67 -0.10993 0.00000 0.00000 0.00001 0.00001 -0.10992 D68 3.00018 0.00000 0.00000 0.00001 0.00001 3.00019 D69 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D70 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D71 3.13491 0.00000 0.00000 -0.00000 -0.00000 3.13491 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D74 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D75 0.00433 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 -3.12887 0.00000 0.00000 0.00000 0.00000 -3.12887 D77 -3.13788 -0.00000 0.00000 -0.00000 -0.00000 -3.13788 D78 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D79 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D80 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D81 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D83 3.13217 -0.00000 0.00000 -0.00000 -0.00000 3.13217 D84 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D85 0.00080 -0.00000 0.00000 0.00000 0.00000 0.00080 D86 -3.13714 0.00000 0.00000 0.00001 0.00001 -3.13714 D87 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D88 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D89 -3.06420 0.00000 0.00000 0.00004 0.00004 -3.06416 D90 0.07825 0.00000 0.00000 0.00004 0.00004 0.07829 D91 0.08096 0.00000 0.00000 0.00004 0.00004 0.08100 D92 -3.05977 0.00000 0.00000 0.00004 0.00004 -3.05973 D93 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D95 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D96 -3.13975 -0.00000 0.00000 0.00000 0.00000 -3.13975 D97 3.14087 -0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00235 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D101 -3.13727 -0.00000 0.00000 0.00000 0.00000 -3.13727 D102 0.00979 0.00000 0.00000 0.00000 0.00000 0.00979 D103 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00348 D104 -3.13265 0.00000 0.00000 0.00001 0.00001 -3.13265 D105 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D106 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D108 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 -0.00000 -0.00000 3.13437 D112 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.034107D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595304 2.560099 2 9 0 -3.572669 -1.272255 1.666716 3 9 0 -6.950207 -1.307322 -1.571071 4 8 0 -0.926174 0.488286 -1.189492 5 7 0 -2.337243 2.045233 0.855961 6 7 0 1.552297 -0.731093 0.280557 7 7 0 -2.056182 2.825216 -0.211352 8 7 0 -3.813785 3.660741 0.926649 9 7 0 8.536334 1.812216 -1.368958 10 6 0 -1.598768 -0.113591 -0.111400 11 6 0 -0.842050 -1.436832 0.230534 12 6 0 -1.565812 0.843144 1.104094 13 6 0 -3.049143 -0.441385 -0.492667 14 6 0 -0.675953 -2.318599 -1.010138 15 6 0 0.497081 -1.198520 0.876670 16 6 0 -3.964459 -0.998945 0.401762 17 6 0 -3.519976 -0.193052 -1.784362 18 6 0 2.634597 -0.650795 1.128936 19 6 0 -5.275869 -1.299030 0.071125 20 6 0 -4.827797 -0.476994 -2.166571 21 6 0 -3.386774 2.555514 1.518537 22 6 0 2.388950 -1.078351 2.411134 23 6 0 -5.685240 -1.026162 -1.225824 24 6 0 3.909276 -0.131163 0.612461 25 6 0 -2.971898 3.777371 -0.126803 26 6 0 5.071612 -0.109697 1.399187 27 6 0 3.974868 0.359438 -0.700562 28 6 0 6.261752 0.388701 0.895835 29 6 0 5.160105 0.859904 -1.215740 30 6 0 6.313197 0.878178 -0.418287 31 6 0 7.538592 1.392820 -0.942206 32 1 0 -1.464041 -1.965963 0.958902 33 1 0 -0.528803 1.131600 1.293855 34 1 0 -1.974405 0.369039 1.996210 35 1 0 -0.042107 -1.822168 -1.746417 36 1 0 -1.646868 -2.529396 -1.465638 37 1 0 -0.212388 -3.269221 -0.733910 38 1 0 -1.187106 1.430082 -1.201682 39 1 0 -2.826933 0.228605 -2.503491 40 1 0 -5.949626 -1.729865 0.802064 41 1 0 -5.179904 -0.279702 -3.172797 42 1 0 -3.793321 2.101916 2.411740 43 1 0 3.058312 -1.114285 3.258708 44 1 0 -3.024267 4.579915 -0.849849 45 1 0 5.054341 -0.489695 2.415206 46 1 0 3.078603 0.343203 -1.310237 47 1 0 7.153840 0.399504 1.512848 48 1 0 5.198799 1.238006 -2.231856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439095 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610429 4.273331 6.297522 0.000000 5 N 5.076683 3.631711 6.197544 2.932419 0.000000 6 N 2.562273 5.336625 8.720844 3.129017 4.813273 7 N 5.930683 4.755643 6.548144 2.773972 1.351490 8 N 7.158663 4.994025 6.384152 4.783390 2.189757 9 N 9.352237 12.859130 15.798902 9.556362 11.101316 10 C 3.861746 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369626 2.393664 3.840773 12 C 3.673153 2.969668 6.385352 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916996 14 C 3.916888 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231485 1.352149 3.591915 3.738332 3.481544 17 C 6.260154 3.616268 3.612973 2.746980 3.657880 18 C 2.537916 6.261435 9.979455 4.399057 5.662356 19 C 6.538940 2.333991 2.345268 4.868624 4.520574 20 C 7.406453 4.111189 2.355565 4.136316 4.658347 21 C 5.961510 3.835144 6.096330 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138960 5.874712 23 C 7.499630 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641534 11.139099 5.197338 6.619289 25 C 7.073817 5.392249 6.615660 4.016513 2.090195 26 C 4.702538 8.726208 12.441095 6.559899 7.734982 27 C 4.976473 8.076617 11.085717 4.927055 6.716206 28 C 6.077493 10.003442 13.546880 7.484970 8.757191 29 C 6.293999 9.440127 12.307834 6.097670 7.868112 30 C 6.766618 10.329663 13.491598 7.290766 8.821329 31 C 8.191202 11.720462 14.751662 8.516549 10.059382 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272558 3.896494 7.442484 2.595914 2.072904 34 H 3.416605 2.314489 6.347778 3.355846 2.059476 35 H 4.387105 4.941331 6.929477 2.535732 5.195846 36 H 4.784283 3.885969 5.443343 3.114813 5.176260 37 H 3.821650 4.587195 7.067395 3.851740 5.940212 38 H 5.206643 4.606651 6.390866 0.977350 2.436210 39 H 6.469806 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225283 41 H 8.361934 5.195118 2.599135 4.755788 5.451325 42 H 5.869992 3.462481 6.119773 4.877827 2.131624 43 H 2.446470 6.821239 11.114606 6.183110 6.698340 44 H 8.006801 6.393882 7.112857 4.610724 3.131517 45 H 4.433281 8.694708 12.675492 7.051018 7.968226 46 H 4.908832 7.464005 10.167069 4.009223 6.076241 47 H 6.775795 10.857092 14.537811 8.520396 9.655081 48 H 7.117698 9.921639 12.430353 6.258107 8.184019 6 7 8 9 10 6 N 0.000000 7 N 5.090229 0.000000 8 N 6.964228 2.254399 0.000000 9 N 7.613547 10.703626 12.696940 0.000000 10 C 3.234834 2.975870 4.497713 10.392808 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588737 2.428883 3.608840 10.445498 1.547209 13 C 4.674938 3.425754 4.407558 11.835111 1.535057 14 C 3.025089 5.385344 7.024930 10.102406 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524584 4.317597 4.691576 12.934756 2.577534 17 C 5.502847 3.704996 4.720978 12.228993 2.548756 18 C 1.377523 5.990195 7.759632 6.865595 4.443917 19 C 6.854944 5.239808 5.241082 14.231326 3.867771 20 C 6.838026 4.733849 5.264702 13.582219 3.844791 21 C 6.060429 2.199029 1.324460 12.290265 3.602469 22 C 2.315154 6.471048 7.945854 7.773982 4.816205 23 C 7.398526 5.388166 5.486579 14.502760 4.332896 24 C 2.454675 6.708616 8.609466 5.395591 5.555432 25 C 6.400041 1.323738 1.353564 11.740706 4.126173 26 C 3.744735 7.874833 9.663838 4.833288 6.839287 27 C 2.832085 6.533984 8.614495 4.833662 5.624614 28 C 4.879700 8.737877 10.593566 3.511325 7.940692 29 C 4.217400 7.546260 9.641847 3.511309 6.917342 30 C 5.073885 8.595364 10.588072 2.592014 7.979786 31 C 6.468531 9.728597 11.726575 1.163399 9.297896 32 H 3.329166 4.967446 6.097715 10.940798 2.143590 33 H 2.971090 2.732558 4.162031 9.472619 2.161034 34 H 4.073252 3.303456 3.919512 11.130262 2.194551 35 H 2.800213 5.292552 7.171689 9.324209 2.831203 36 H 4.064203 5.514766 6.981143 11.070526 2.769908 37 H 3.253513 6.388646 7.984477 10.137279 3.502509 38 H 3.791046 1.918970 4.050318 9.732383 1.934193 39 H 5.277271 3.548288 4.951696 11.529042 2.710643 40 H 7.586063 6.077391 5.799653 15.069927 4.730404 41 H 7.579705 5.307383 5.847977 13.991609 4.714263 42 H 6.414320 3.228223 2.153102 12.899534 4.011330 43 H 3.359212 7.329327 8.687064 7.745219 5.835016 44 H 7.101377 2.103291 2.150387 11.898618 4.960478 45 H 4.108444 8.273269 9.903816 5.634089 7.126644 46 H 2.452417 5.808094 7.969613 5.652281 4.850120 47 H 5.845860 9.678918 11.457229 3.494545 8.916815 48 H 4.846293 7.696520 9.852536 3.494774 7.247763 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922276 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587007 6.197631 4.757830 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582791 7.052456 5.333107 3.584987 25 C 5.643744 3.478775 4.235295 6.573621 6.148192 26 C 6.172392 6.711957 8.344805 6.612004 4.731267 27 C 5.224579 5.847212 7.072571 5.375672 4.124306 28 C 7.364726 7.843509 9.450382 7.687259 5.979219 29 C 6.587304 7.114764 8.343137 6.648664 5.509908 30 C 7.548364 8.024815 9.455167 7.708300 6.310055 31 C 8.922859 9.347709 10.754837 9.014322 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797431 1.092979 3.466707 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788215 3.750410 39 H 3.766740 3.870756 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626444 43 H 4.948404 5.464101 7.199070 5.798116 3.498729 44 H 6.490804 4.461888 5.034049 7.289017 6.983629 45 H 6.359032 6.879091 8.609559 6.922004 4.861908 46 H 4.573184 5.258281 6.231634 4.612151 3.718027 47 H 8.303657 8.740493 10.432164 8.663672 6.875380 48 H 7.050530 7.552777 8.594980 6.975296 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832943 4.530033 4.985246 22 C 6.664060 7.300777 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174915 25 C 4.906909 4.337298 7.253849 5.578289 5.069974 26 C 9.134342 9.162822 2.510949 10.499934 10.528430 27 C 8.129775 7.592928 2.482733 9.429854 8.963019 28 C 10.331750 10.158941 3.780362 11.689537 11.537151 29 C 9.451419 8.762183 3.762700 10.734364 10.121738 30 C 10.479804 9.985239 4.273612 11.801958 11.358466 31 C 11.825692 11.203399 5.702207 13.133290 12.566736 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634726 5.471532 5.748346 34 H 2.893780 4.122798 4.799492 4.169901 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492592 5.581312 38 H 4.023046 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699275 4.790498 7.109228 4.386669 5.355544 43 H 7.582530 8.339970 2.220425 8.924874 9.593253 44 H 5.794322 4.888789 7.956045 6.362382 5.528002 45 H 9.254840 9.552135 2.745106 10.623699 10.892635 46 H 7.371365 6.637289 2.671093 8.625676 7.994823 47 H 11.260851 11.187183 4.655543 12.627797 12.564474 48 H 9.793120 8.846763 4.630079 11.020841 10.172420 21 22 23 24 25 21 C 0.000000 22 C 6.881910 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827614 2.538461 9.809947 0.000000 25 C 2.090980 7.665367 5.625301 7.948188 0.000000 26 C 8.869153 3.026384 11.110376 1.403718 9.062890 27 C 7.996307 3.776907 9.773100 1.403218 7.763313 28 C 9.908425 4.409872 12.216132 2.425840 9.888840 29 C 9.132388 4.958866 11.008127 2.426748 8.707862 30 C 10.032656 5.218558 12.175431 2.803577 9.731561 31 C 11.259251 6.623473 13.446251 4.232192 10.808393 32 H 4.945083 4.212170 4.845077 5.688501 6.036412 33 H 3.200939 3.826941 6.131360 4.664270 3.871316 34 H 2.646437 4.615839 5.108658 6.064871 4.137499 35 H 6.403969 4.873247 5.722726 4.902778 6.523930 36 H 6.147267 5.781239 4.315747 6.398496 6.582059 37 H 7.005553 4.632297 5.935099 5.352405 7.591964 38 H 3.674878 5.668584 5.125128 5.630426 3.138569 39 H 4.680239 7.284717 3.372950 7.430686 4.273570 40 H 5.044405 8.517360 2.162736 9.989481 6.329242 41 H 5.767355 9.439580 2.145524 9.847001 5.532921 42 H 1.081130 6.952306 5.157141 8.219126 3.150568 43 H 7.618054 1.080610 9.826927 2.948440 8.470738 44 H 3.136696 8.482505 6.216932 8.509207 1.081487 45 H 9.018300 2.729623 11.352687 2.165551 9.438759 46 H 7.395768 4.042900 8.870582 2.147512 7.057095 47 H 10.758855 5.069039 13.205106 3.408739 10.799491 48 H 9.461149 5.900688 11.162476 3.409931 8.811351 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143537 8.076899 7.522892 8.394714 33 H 5.737295 4.985678 6.842657 6.223790 7.057522 34 H 7.087452 6.531961 8.309361 7.839567 8.647159 35 H 6.243196 4.689276 7.183876 5.876916 7.031763 36 H 7.694162 6.366680 8.754319 7.608199 8.721877 37 H 6.515623 5.540883 7.612552 6.793049 7.738462 38 H 6.950322 5.295599 7.808298 6.372785 7.561273 39 H 8.816595 7.037909 9.704907 8.114778 9.397446 40 H 11.155679 10.252738 12.394146 11.584669 12.596347 41 H 11.226108 9.504225 12.161908 10.585110 11.875158 42 H 9.192579 8.547948 10.312010 9.739868 10.566375 43 H 2.918971 4.322934 4.254899 5.323124 5.299479 44 H 9.622570 8.174509 10.336528 8.997572 10.053722 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375624 3.252962 0.000000 34 H 10.008973 2.605516 1.778923 0.000000 35 H 8.273446 3.059628 4.266717 4.747886 0.000000 36 H 10.001522 2.495852 4.718873 4.526875 1.776026 37 H 9.047415 2.476030 4.855839 4.878031 1.774296 38 H 8.729635 4.034592 2.598107 3.460081 3.490686 39 H 10.546901 4.319926 4.529530 4.581903 3.540351 40 H 13.954414 4.494531 6.149403 4.651211 6.434443 41 H 13.020484 5.807069 6.601174 6.116758 5.550740 42 H 11.839089 4.907537 3.584446 2.546366 6.838151 43 H 6.633715 5.144525 4.666052 5.396516 5.930006 44 H 11.033589 6.968098 4.765887 5.189772 7.119254 45 H 4.581221 6.840285 5.920939 7.093395 6.713299 46 H 4.596591 5.578248 4.518434 6.038721 3.823338 47 H 2.676191 8.953780 7.720552 9.141084 8.206113 48 H 2.676153 8.052316 6.726618 8.371768 6.088302 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348148 4.682227 43 H 6.816209 5.593052 6.662766 8.345202 9.357188 44 H 7.267649 8.338407 3.663386 4.659117 7.148417 45 H 8.007967 6.736552 7.464789 9.317940 11.190511 46 H 5.532273 4.920607 4.403335 6.025972 9.500965 47 H 9.741781 8.530462 8.831882 10.759926 13.294369 48 H 7.851342 7.199992 6.471316 8.093519 11.928969 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484703 7.616178 0.000000 44 H 5.801615 4.167719 9.289882 0.000000 45 H 11.662317 9.219413 2.255159 10.080944 0.000000 46 H 8.488820 8.010588 4.795826 7.443568 4.298394 47 H 13.211277 11.115149 4.702440 11.253978 2.452106 48 H 10.531205 10.157142 6.345176 8.983157 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710581455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 625. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2451 753. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 1485 494. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000020 -0.000001613 -0.000001123 2 9 -0.000000008 -0.000000383 -0.000000430 3 9 -0.000000401 0.000001975 -0.000000071 4 8 -0.000000057 0.000000862 0.000000330 5 7 0.000000278 -0.000000224 0.000001465 6 7 -0.000000262 -0.000000493 -0.000000614 7 7 0.000000641 0.000000610 0.000001599 8 7 0.000000886 -0.000000035 0.000002548 9 7 0.000000136 -0.000000543 0.000000047 10 6 -0.000000076 0.000000302 0.000000012 11 6 -0.000000173 0.000000009 -0.000000697 12 6 0.000000315 -0.000000544 0.000000517 13 6 -0.000000164 0.000000769 0.000000064 14 6 -0.000000472 0.000000692 -0.000001292 15 6 -0.000000035 -0.000000530 -0.000000860 16 6 -0.000000124 0.000000402 -0.000000221 17 6 -0.000000223 0.000001571 0.000000219 18 6 -0.000000044 -0.000001048 -0.000000843 19 6 -0.000000187 0.000000782 -0.000000235 20 6 -0.000000328 0.000001992 0.000000151 21 6 0.000000313 -0.000000146 0.000001735 22 6 0.000000064 -0.000001743 -0.000000804 23 6 -0.000000322 0.000001567 -0.000000023 24 6 0.000000061 -0.000000940 -0.000000556 25 6 0.000000288 0.000000452 0.000002407 26 6 0.000000222 -0.000001567 -0.000000640 27 6 -0.000000016 -0.000000180 -0.000000381 28 6 0.000000152 -0.000001403 -0.000000677 29 6 0.000000149 -0.000000119 -0.000000040 30 6 0.000000148 -0.000000723 -0.000000260 31 6 -0.000000144 -0.000000726 0.000000033 32 1 -0.000000213 -0.000000314 -0.000001039 33 1 0.000000303 -0.000000635 0.000000633 34 1 0.000000231 -0.000000829 0.000000364 35 1 -0.000000502 0.000000991 -0.000001086 36 1 -0.000000560 0.000001083 -0.000001341 37 1 -0.000000614 0.000000457 -0.000001917 38 1 0.000000071 0.000000887 0.000000890 39 1 -0.000000251 0.000001874 0.000000364 40 1 -0.000000197 0.000000466 -0.000000417 41 1 -0.000000403 0.000002617 0.000000323 42 1 0.000000602 -0.000000782 0.000001489 43 1 0.000000205 -0.000002329 -0.000000972 44 1 0.000000632 0.000000922 0.000002886 45 1 0.000000138 -0.000002138 -0.000000847 46 1 -0.000000119 0.000000237 -0.000000200 47 1 0.000000164 -0.000001957 -0.000000592 48 1 -0.000000084 0.000000426 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002886 RMS 0.000000897 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 0.000000052 Search for a local minimum. Step number 168 out of a maximum of 288 All quantities 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= 9.09D-12 DEPred=-7.03D-12 R=-1.29D+00 Trust test=-1.29D+00 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-4.71987443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A59 2.25449 0.00000 0.00000 0.00000 0.00000 2.25450 A60 2.06900 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 -0.00000 0.00000 0.00000 0.00000 2.12519 A64 2.08611 0.00000 0.00000 -0.00000 -0.00000 2.08611 A65 2.07189 -0.00000 0.00000 -0.00000 -0.00000 2.07189 A66 2.00203 0.00000 0.00000 0.00000 0.00000 2.00203 A67 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 -0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 -0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10173 -0.00000 0.00000 0.00000 0.00000 2.10173 A71 2.07155 0.00000 0.00000 -0.00000 -0.00000 2.07155 A72 2.11072 -0.00000 0.00000 0.00000 0.00000 2.11072 A73 2.07413 0.00000 0.00000 -0.00000 -0.00000 2.07413 A74 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A75 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A76 2.09851 -0.00000 0.00000 -0.00000 -0.00000 2.09851 A77 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0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.988063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763579 -1.595296 2.560091 2 9 0 -3.572667 -1.272274 1.666702 3 9 0 -6.950203 -1.307312 -1.571088 4 8 0 -0.926175 0.488308 -1.189481 5 7 0 -2.337254 2.045224 0.855989 6 7 0 1.552301 -0.731095 0.280548 7 7 0 -2.056198 2.825220 -0.211317 8 7 0 -3.813801 3.660727 0.926698 9 7 0 8.536348 1.812177 -1.368973 10 6 0 -1.598769 -0.113584 -0.111398 11 6 0 -0.842047 -1.436827 0.230522 12 6 0 -1.565817 0.843136 1.104108 13 6 0 -3.049142 -0.441378 -0.492670 14 6 0 -0.675948 -2.318581 -1.010159 15 6 0 0.497083 -1.198519 0.876660 16 6 0 -3.964458 -0.998951 0.401751 17 6 0 -3.519975 -0.193030 -1.784363 18 6 0 2.634598 -0.650792 1.128931 19 6 0 -5.275866 -1.299036 0.071110 20 6 0 -4.827795 -0.476971 -2.166576 21 6 0 -3.386785 2.555495 1.518572 22 6 0 2.388947 -1.078341 2.411130 23 6 0 -5.685238 -1.026153 -1.225837 24 6 0 3.909279 -0.131163 0.612456 25 6 0 -2.971918 3.777369 -0.126756 26 6 0 5.071589 -0.109600 1.399218 27 6 0 3.974900 0.359333 -0.700605 28 6 0 6.261732 0.388787 0.895863 29 6 0 5.160140 0.859789 -1.215785 30 6 0 6.313207 0.878158 -0.418297 31 6 0 7.538605 1.392790 -0.942219 32 1 0 -1.464037 -1.965967 0.958884 33 1 0 -0.528810 1.131594 1.293873 34 1 0 -1.974409 0.369019 1.996218 35 1 0 -0.042103 -1.822141 -1.746433 36 1 0 -1.646863 -2.529375 -1.465662 37 1 0 -0.212382 -3.269205 -0.733941 38 1 0 -1.187111 1.430103 -1.201660 39 1 0 -2.826933 0.228638 -2.503486 40 1 0 -5.949623 -1.729881 0.802043 41 1 0 -5.179901 -0.279668 -3.172801 42 1 0 -3.793328 2.101885 2.411771 43 1 0 3.058307 -1.114279 3.258705 44 1 0 -3.024291 4.579921 -0.849793 45 1 0 5.054295 -0.489508 2.415270 46 1 0 3.078654 0.343025 -1.310306 47 1 0 7.153799 0.399668 1.512905 48 1 0 5.198857 1.237809 -2.231931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439090 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610420 4.273330 6.297522 0.000000 5 N 5.076665 3.631707 6.197540 2.932418 0.000000 6 N 2.562273 5.336628 8.720846 3.129021 4.813286 7 N 5.930667 4.755638 6.548136 2.773971 1.351491 8 N 7.158642 4.994021 6.384149 4.783391 2.189757 9 N 9.352238 12.859138 15.798903 9.556369 11.101351 10 C 3.861737 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089656 6.369626 2.393665 3.840773 12 C 3.673136 2.969666 6.385351 2.407404 1.449722 13 C 5.018737 2.372205 4.138974 2.420093 2.916994 14 C 3.916896 4.080603 6.379935 2.823720 5.028443 15 C 1.749970 4.146381 7.839986 3.023241 4.307641 16 C 5.231481 1.352148 3.591915 3.738331 3.481541 17 C 6.260150 3.616268 3.612973 2.746981 3.657878 18 C 2.537917 6.261436 9.979455 4.399055 5.662359 19 C 6.538937 2.333992 2.345268 4.868624 4.520570 20 C 7.406450 4.111189 2.355565 4.136317 4.658343 21 C 5.961489 3.835142 6.096329 4.202549 1.341979 22 C 1.712090 6.011042 10.155304 5.138951 5.874700 23 C 7.499628 3.590308 1.341039 4.994356 4.997634 24 C 3.978994 7.641537 11.139099 5.197339 6.619301 25 C 7.073799 5.392244 6.615650 4.016513 2.090194 26 C 4.702538 8.726197 12.441089 6.559880 7.734941 27 C 4.976474 8.076637 11.085726 4.927085 6.716286 28 C 6.077493 10.003435 13.546875 7.484956 8.757165 29 C 6.294000 9.440146 12.307843 6.097698 7.868191 30 C 6.766619 10.329670 13.491599 7.290772 8.821356 31 C 8.191203 11.720469 14.751663 8.516556 10.059414 32 H 2.768309 2.329922 6.077220 3.305788 4.106428 33 H 3.272539 3.896492 7.442483 2.595912 2.072904 34 H 3.416587 2.314488 6.347777 3.355846 2.059476 35 H 4.387110 4.941328 6.929476 2.535735 5.195847 36 H 4.784289 3.885965 5.443342 3.114816 5.176260 37 H 3.821665 4.587193 7.067395 3.851742 5.940212 38 H 5.206631 4.606650 6.390865 0.977350 2.436210 39 H 6.469801 4.494366 4.497763 2.325278 3.850434 40 H 6.940888 2.570400 2.609880 5.841366 5.225278 41 H 8.361931 5.195118 2.599135 4.755789 5.451322 42 H 5.869971 3.462481 6.119775 4.877829 2.131624 43 H 2.446470 6.821236 11.114605 6.183101 6.698327 44 H 8.006784 6.393876 7.112845 4.610724 3.131517 45 H 4.433281 8.694685 12.675481 7.050984 7.968138 46 H 4.908833 7.464037 10.167084 4.009285 6.076379 47 H 6.775795 10.857077 14.537801 8.520371 9.655024 48 H 7.117700 9.921668 12.430366 6.258152 8.184139 6 7 8 9 10 6 N 0.000000 7 N 5.090242 0.000000 8 N 6.964241 2.254399 0.000000 9 N 7.613546 10.703665 12.696985 0.000000 10 C 3.234839 2.975869 4.497714 10.392818 0.000000 11 C 2.496690 4.453586 5.941467 10.053294 1.562213 12 C 3.588748 2.428883 3.608839 10.445522 1.547208 13 C 4.674941 3.425749 4.407558 11.835117 1.535057 14 C 3.025084 5.385344 7.024931 10.102392 2.553700 15 C 1.298968 4.888089 6.496037 8.873384 2.558503 16 C 5.524587 4.317591 4.691573 12.934762 2.577534 17 C 5.502849 3.704991 4.720977 12.228996 2.548756 18 C 1.377523 5.990199 7.759635 6.865595 4.443917 19 C 6.854946 5.239801 5.241079 14.231330 3.867770 20 C 6.838027 4.733842 5.264700 13.582220 3.844791 21 C 6.060441 2.199030 1.324460 12.290303 3.602470 22 C 2.315154 6.471037 7.945840 7.773984 4.816200 23 C 7.398528 5.388159 5.486576 14.502762 4.332895 24 C 2.454675 6.708630 8.609479 5.395591 5.555436 25 C 6.400055 1.323738 1.353564 11.740753 4.126172 26 C 3.744739 7.874791 9.663787 4.833287 6.839272 27 C 2.832081 6.534075 8.614590 4.833661 5.624642 28 C 4.879702 8.737849 10.593531 3.511325 7.940681 29 C 4.217397 7.546351 9.641945 3.511309 6.917368 30 C 5.073885 8.595395 10.588105 2.592014 7.979793 31 C 6.468530 9.728633 11.726615 1.163399 9.297904 32 H 3.329166 4.967444 6.097713 10.940796 2.143591 33 H 2.971104 2.732559 4.162030 9.472647 2.161034 34 H 4.073261 3.303456 3.919512 11.130285 2.194551 35 H 2.800207 5.292553 7.171692 9.324193 2.831204 36 H 4.064198 5.514765 6.981143 11.070511 2.769908 37 H 3.253505 6.388646 7.984478 10.137258 3.502509 38 H 3.791054 1.918969 4.050319 9.732401 1.934193 39 H 5.277274 3.548283 4.951697 11.529045 2.710643 40 H 7.586065 6.077384 5.799648 15.069932 4.730403 41 H 7.579706 5.307376 5.847976 13.991609 4.714263 42 H 6.414331 3.228223 2.153102 12.899569 4.011331 43 H 3.359212 7.329315 8.687048 7.745224 5.835010 44 H 7.101391 2.103291 2.150387 11.898670 4.960477 45 H 4.108451 8.273179 9.903707 5.634088 7.126614 46 H 2.452409 5.808251 7.969772 5.652280 4.850172 47 H 5.845863 9.678858 11.457155 3.494545 8.916795 48 H 4.846288 7.696659 9.852688 3.494774 7.247802 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104845 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834031 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439587 22 C 3.914446 4.586997 6.197627 4.757835 2.438891 23 C 5.074064 5.088468 2.797945 5.177824 6.532327 24 C 4.942240 5.582800 7.052458 5.333103 3.584987 25 C 5.643744 3.478775 4.235290 6.573621 6.148193 26 C 6.172396 6.711926 8.344794 6.612025 4.731270 27 C 5.224574 5.847273 7.072591 5.375634 4.124303 28 C 7.364728 7.843489 9.450374 7.687273 5.979221 29 C 6.587299 7.114822 8.343156 6.648628 5.509906 30 C 7.548363 8.024834 9.455172 7.708290 6.310055 31 C 8.922857 9.347731 10.754843 9.014309 7.720507 32 H 1.094245 2.814695 2.635136 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829550 4.236449 3.133506 35 H 2.167193 4.189390 3.538462 1.091014 2.749589 36 H 2.172194 4.240768 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788217 3.750410 39 H 3.766742 3.870756 2.131121 3.653092 4.950883 40 H 5.147800 5.092092 3.427726 5.607342 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931638 6.400640 5.626444 43 H 4.948403 5.464091 7.199066 5.798122 3.498729 44 H 6.490803 4.461888 5.034044 7.289017 6.983630 45 H 6.359040 6.879024 8.609537 6.922049 4.861913 46 H 4.573175 5.258386 6.231670 4.612080 3.718022 47 H 8.303661 8.740452 10.432147 8.663699 6.875382 48 H 7.050523 7.552863 8.595009 6.975240 6.140497 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824631 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770289 4.299013 6.832946 4.530031 4.985246 22 C 6.664057 7.300774 1.373746 8.017092 8.567287 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924215 7.806560 1.470229 9.274906 9.174915 25 C 4.906902 4.337292 7.253853 5.578281 5.069967 26 C 9.134332 9.162812 2.510950 10.499926 10.528421 27 C 8.129793 7.592943 2.482733 9.429868 8.963031 28 C 10.331743 10.158932 3.780363 11.689531 11.537143 29 C 9.451436 8.762198 3.762700 10.734377 10.121749 30 C 10.479809 9.985241 4.273612 11.801962 11.358467 31 C 11.825698 11.203402 5.702207 13.133294 12.566738 32 H 2.738179 3.859481 4.307832 3.970262 4.827057 33 H 4.139901 4.491908 3.634729 5.471531 5.748344 34 H 2.893779 4.122798 4.799494 4.169900 5.117261 35 H 4.547219 3.840707 4.099330 5.565013 4.988872 36 H 3.346741 3.011416 5.347139 4.128567 3.849932 37 H 4.530113 4.637500 4.293212 5.492590 5.581313 38 H 4.023044 2.901096 4.936317 5.077998 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699277 4.790501 7.109229 4.386671 5.355547 43 H 7.582527 8.339966 2.220426 8.924872 9.593250 44 H 5.794315 4.888782 7.956050 6.362373 5.527993 45 H 9.254820 9.552116 2.745108 10.623684 10.892620 46 H 7.371396 6.637318 2.671093 8.625699 7.994845 47 H 11.260837 11.187168 4.655543 12.627785 12.564461 48 H 9.793146 8.846787 4.630078 11.020862 10.172438 21 22 23 24 25 21 C 0.000000 22 C 6.881897 0.000000 23 C 5.063879 8.855659 0.000000 24 C 7.827626 2.538462 9.809948 0.000000 25 C 2.090980 7.665355 5.625292 7.948203 0.000000 26 C 8.869107 3.026383 11.110369 1.403718 9.062844 27 C 7.996392 3.776910 9.773111 1.403218 7.763411 28 C 9.908394 4.409871 12.216126 2.425840 9.888808 29 C 9.132473 4.958869 11.008138 2.426748 8.707964 30 C 10.032685 5.218560 12.175434 2.803578 9.731596 31 C 11.259286 6.623475 13.446253 4.232192 10.808436 32 H 4.945082 4.212171 4.845079 5.688501 6.036409 33 H 3.200938 3.826929 6.131358 4.664281 3.871316 34 H 2.646437 4.615829 5.108658 6.064880 4.137499 35 H 6.403971 4.873251 5.722725 4.902773 6.523932 36 H 6.147267 5.781243 4.315746 6.398492 6.582057 37 H 7.005553 4.632307 5.935098 5.352399 7.591964 38 H 3.674879 5.668574 5.125127 5.630431 3.138569 39 H 4.680240 7.284713 3.372950 7.430686 4.273565 40 H 5.044402 8.517359 2.162736 9.989483 6.329233 41 H 5.767356 9.439577 2.145524 9.847000 5.532913 42 H 1.081130 6.952292 5.157144 8.219136 3.150568 43 H 7.618039 1.080610 9.826925 2.948442 8.470726 44 H 3.136696 8.482494 6.216921 8.509223 1.081487 45 H 9.018201 2.729620 11.352674 2.165551 9.438657 46 H 7.395910 4.042904 8.870602 2.147512 7.057262 47 H 10.758789 5.069038 13.205095 3.408739 10.799422 48 H 9.461280 5.900692 11.162493 3.409931 8.811509 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452757 1.428615 32 H 6.808407 6.143530 8.076902 7.522886 8.394712 33 H 5.737258 4.985753 6.842633 6.223859 7.057546 34 H 7.087424 6.532016 8.309344 7.839619 8.647178 35 H 6.243217 4.689233 7.183889 5.876877 7.031751 36 H 7.694182 6.366645 8.754333 7.608165 8.721867 37 H 6.515659 5.540824 7.612576 6.792993 7.738446 38 H 6.950293 5.295655 7.808277 6.372837 7.561287 39 H 8.816583 7.037925 9.704898 8.114793 9.397448 40 H 11.155672 10.252752 12.394141 11.584682 12.596352 41 H 11.226100 9.504234 12.161900 10.585119 11.875158 42 H 9.192534 8.548025 10.311979 9.739947 10.566401 43 H 2.918969 4.322940 4.254899 5.323130 5.299483 44 H 9.622522 8.174613 10.336495 8.997680 10.053761 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410811 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795050 0.000000 33 H 8.375650 3.252961 0.000000 34 H 10.008993 2.605514 1.778923 0.000000 35 H 8.273432 3.059628 4.266719 4.747886 0.000000 36 H 10.001509 2.495852 4.718874 4.526874 1.776025 37 H 9.047395 2.476030 4.855841 4.878030 1.774296 38 H 8.729651 4.034592 2.598105 3.460080 3.490689 39 H 10.546903 4.319929 4.529529 4.581903 3.540352 40 H 13.954418 4.494531 6.149402 4.651210 6.434440 41 H 13.020484 5.807071 6.601173 6.116758 5.550740 42 H 11.839120 4.907535 3.584444 2.546365 6.838153 43 H 6.633719 5.144526 4.666039 5.396507 5.930011 44 H 11.033636 6.968096 4.765888 5.189771 7.119256 45 H 4.581220 6.840296 5.920859 7.093332 6.713342 46 H 4.596591 5.578236 4.518561 6.038810 3.823255 47 H 2.676191 8.953786 7.720504 9.141046 8.206140 48 H 2.676153 8.052306 6.726718 8.371845 6.088240 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994814 4.822069 0.000000 39 H 3.174316 4.711907 2.413977 0.000000 40 H 4.929038 6.135527 6.056553 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410177 7.181037 4.505612 5.348152 4.682228 43 H 6.816214 5.593062 6.662755 8.345197 9.357187 44 H 7.267647 8.338407 3.663386 4.659111 7.148407 45 H 8.008009 6.736626 7.464733 9.317920 11.190497 46 H 5.532209 4.920500 4.403441 6.026004 9.500986 47 H 9.741807 8.530508 8.831842 10.759910 13.294358 48 H 7.851288 7.199906 6.471400 8.093544 11.928989 41 42 43 44 45 41 H 0.000000 42 H 6.227505 0.000000 43 H 10.484700 7.616162 0.000000 44 H 5.801605 4.167719 9.289870 0.000000 45 H 11.662304 9.219315 2.255147 10.080838 0.000000 46 H 8.488838 8.010718 4.795834 7.443743 4.298394 47 H 13.211264 11.115085 4.702437 11.253905 2.452105 48 H 10.531220 10.157263 6.345184 8.983328 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743430 0.0623743 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709512457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2240 2053. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2612 2126. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000035 -0.000001507 -0.000000950 2 9 -0.000000090 -0.000000423 -0.000000372 3 9 -0.000000367 0.000001974 -0.000000061 4 8 -0.000000061 0.000000714 0.000000279 5 7 0.000000615 -0.000000033 0.000001248 6 7 0.000000103 -0.000000256 -0.000000695 7 7 -0.000000041 0.000000179 0.000001970 8 7 0.000000293 0.000000169 0.000002138 9 7 0.000000166 -0.000000508 0.000000039 10 6 0.000000030 0.000000295 0.000000073 11 6 -0.000000270 -0.000000027 -0.000000928 12 6 0.000000127 -0.000000146 0.000000713 13 6 -0.000000097 0.000000726 -0.000000068 14 6 -0.000000519 0.000000674 -0.000001341 15 6 -0.000000217 -0.000000633 -0.000000725 16 6 -0.000000150 0.000000356 -0.000000191 17 6 -0.000000269 0.000001552 0.000000158 18 6 0.000000072 -0.000001046 -0.000000516 19 6 -0.000000246 0.000000773 -0.000000244 20 6 -0.000000321 0.000001974 0.000000232 21 6 0.000000878 -0.000000583 0.000001789 22 6 0.000000083 -0.000001774 -0.000001132 23 6 -0.000000285 0.000001608 -0.000000073 24 6 -0.000000047 -0.000000988 -0.000000566 25 6 0.000000966 0.000000776 0.000002506 26 6 0.000000038 -0.000001602 -0.000000678 27 6 -0.000000048 -0.000000244 -0.000000206 28 6 0.000000140 -0.000001546 -0.000000420 29 6 -0.000000119 -0.000000079 -0.000000166 30 6 0.000000095 -0.000000712 -0.000000264 31 6 0.000000131 -0.000000638 -0.000000102 32 1 -0.000000236 -0.000000321 -0.000001023 33 1 0.000000283 -0.000000683 0.000000651 34 1 0.000000287 -0.000000830 0.000000350 35 1 -0.000000456 0.000001024 -0.000001133 36 1 -0.000000580 0.000001109 -0.000001311 37 1 -0.000000587 0.000000449 -0.000001889 38 1 0.000000071 0.000000856 0.000000859 39 1 -0.000000247 0.000001855 0.000000379 40 1 -0.000000206 0.000000466 -0.000000411 41 1 -0.000000397 0.000002609 0.000000344 42 1 0.000000518 -0.000000806 0.000001627 43 1 0.000000098 -0.000002342 -0.000001103 44 1 0.000000562 0.000000988 0.000002853 45 1 0.000000190 -0.000002201 -0.000000924 46 1 -0.000000096 0.000000303 -0.000000192 47 1 0.000000227 -0.000002000 -0.000000605 48 1 -0.000000059 0.000000498 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002853 RMS 0.000000902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000070 Search for a local minimum. Step number 169 out of a maximum of 288 All quantities 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= 3.91D-11 DEPred=-2.99D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-8.95376793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43759 0.56241 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 -0.00000 0.00000 2.84563 R21 2.06782 0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 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0.00000 -3.13999 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 -0.00000 0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.452044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595300 2.560096 2 9 0 -3.572669 -1.272264 1.666710 3 9 0 -6.950205 -1.307318 -1.571079 4 8 0 -0.926174 0.488296 -1.189486 5 7 0 -2.337248 2.045229 0.855974 6 7 0 1.552298 -0.731094 0.280553 7 7 0 -2.056188 2.825218 -0.211336 8 7 0 -3.813792 3.660735 0.926669 9 7 0 8.536340 1.812199 -1.368965 10 6 0 -1.598769 -0.113588 -0.111399 11 6 0 -0.842049 -1.436830 0.230529 12 6 0 -1.565815 0.843140 1.104101 13 6 0 -3.049142 -0.441382 -0.492668 14 6 0 -0.675951 -2.318591 -1.010147 15 6 0 0.497082 -1.198519 0.876666 16 6 0 -3.964459 -0.998948 0.401757 17 6 0 -3.519975 -0.193043 -1.784363 18 6 0 2.634597 -0.650794 1.128934 19 6 0 -5.275868 -1.299033 0.071118 20 6 0 -4.827796 -0.476984 -2.166573 21 6 0 -3.386780 2.555506 1.518552 22 6 0 2.388949 -1.078347 2.411133 23 6 0 -5.685239 -1.026159 -1.225830 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971906 3.777371 -0.126782 26 6 0 5.071602 -0.109655 1.399200 27 6 0 3.974882 0.359392 -0.700581 28 6 0 6.261743 0.388738 0.895846 29 6 0 5.160120 0.859854 -1.215760 30 6 0 6.313201 0.878169 -0.418292 31 6 0 7.538597 1.392806 -0.942213 32 1 0 -1.464039 -1.965965 0.958895 33 1 0 -0.528807 1.131598 1.293864 34 1 0 -1.974408 0.369031 1.996214 35 1 0 -0.042106 -1.822156 -1.746424 36 1 0 -1.646866 -2.529387 -1.465648 37 1 0 -0.212385 -3.269213 -0.733923 38 1 0 -1.187108 1.430091 -1.201671 39 1 0 -2.826932 0.228620 -2.503488 40 1 0 -5.949624 -1.729873 0.802054 41 1 0 -5.179902 -0.279687 -3.172799 42 1 0 -3.793326 2.101902 2.411752 43 1 0 3.058310 -1.114283 3.258707 44 1 0 -3.024276 4.579918 -0.849824 45 1 0 5.054321 -0.489614 2.415234 46 1 0 3.078625 0.343125 -1.310267 47 1 0 7.153823 0.399575 1.512872 48 1 0 5.198824 1.237920 -2.231889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610425 4.273331 6.297522 0.000000 5 N 5.076675 3.631710 6.197542 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129018 4.813278 7 N 5.930676 4.755642 6.548142 2.773972 1.351491 8 N 7.158654 4.994024 6.384151 4.783390 2.189757 9 N 9.352238 12.859133 15.798902 9.556365 11.101332 10 C 3.861742 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673146 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916996 14 C 3.916891 4.080604 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023241 4.307640 16 C 5.231484 1.352149 3.591915 3.738332 3.481543 17 C 6.260152 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261436 9.979455 4.399056 5.662358 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406452 4.111189 2.355565 4.136317 4.658345 21 C 5.961502 3.835143 6.096329 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138956 5.874707 23 C 7.499629 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641536 11.139099 5.197338 6.619295 25 C 7.073809 5.392248 6.615657 4.016513 2.090195 26 C 4.702538 8.726204 12.441093 6.559890 7.734965 27 C 4.976474 8.076626 11.085721 4.927068 6.716241 28 C 6.077493 10.003440 13.546878 7.484964 8.757180 29 C 6.294000 9.440136 12.307837 6.097682 7.868147 30 C 6.766619 10.329667 13.491598 7.290768 8.821341 31 C 8.191202 11.720465 14.751662 8.516551 10.059396 32 H 2.768309 2.329923 6.077219 3.305788 4.106430 33 H 3.272550 3.896493 7.442484 2.595914 2.072904 34 H 3.416598 2.314489 6.347777 3.355846 2.059476 35 H 4.387107 4.941329 6.929476 2.535733 5.195846 36 H 4.784286 3.885967 5.443342 3.114814 5.176260 37 H 3.821657 4.587194 7.067395 3.851741 5.940212 38 H 5.206638 4.606651 6.390866 0.977350 2.436210 39 H 6.469804 4.494366 4.497763 2.325277 3.850434 40 H 6.940890 2.570400 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451323 42 H 5.869984 3.462481 6.119772 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183106 6.698335 44 H 8.006794 6.393881 7.112853 4.610724 3.131517 45 H 4.433281 8.694699 12.675487 7.051003 7.968188 46 H 4.908832 7.464019 10.167075 4.009249 6.076302 47 H 6.775795 10.857086 14.537807 8.520385 9.655056 48 H 7.117699 9.921652 12.430358 6.258126 8.184072 6 7 8 9 10 6 N 0.000000 7 N 5.090234 0.000000 8 N 6.964234 2.254399 0.000000 9 N 7.613546 10.703642 12.696960 0.000000 10 C 3.234836 2.975870 4.497713 10.392812 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588742 2.428883 3.608840 10.445509 1.547208 13 C 4.674940 3.425753 4.407558 11.835114 1.535057 14 C 3.025087 5.385344 7.024930 10.102400 2.553699 15 C 1.298968 4.888088 6.496036 8.873384 2.558503 16 C 5.524586 4.317595 4.691575 12.934758 2.577534 17 C 5.502848 3.704995 4.720977 12.228994 2.548756 18 C 1.377523 5.990196 7.759634 6.865595 4.443917 19 C 6.854945 5.239806 5.241081 14.231327 3.867771 20 C 6.838026 4.733847 5.264700 13.582219 3.844791 21 C 6.060435 2.199029 1.324460 12.290282 3.602469 22 C 2.315154 6.471043 7.945849 7.773983 4.816203 23 C 7.398527 5.388164 5.486578 14.502760 4.332895 24 C 2.454675 6.708622 8.609473 5.395591 5.555434 25 C 6.400047 1.323738 1.353564 11.740726 4.126173 26 C 3.744737 7.874814 9.663817 4.833288 6.839281 27 C 2.832083 6.534024 8.614537 4.833661 5.624627 28 C 4.879701 8.737864 10.593551 3.511325 7.940687 29 C 4.217398 7.546299 9.641890 3.511309 6.917354 30 C 5.073885 8.595377 10.588087 2.592014 7.979789 31 C 6.468530 9.728612 11.726593 1.163399 9.297899 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971097 2.732558 4.162030 9.472632 2.161034 34 H 4.073257 3.303456 3.919512 11.130273 2.194551 35 H 2.800210 5.292552 7.171690 9.324202 2.831203 36 H 4.064201 5.514766 6.981143 11.070519 2.769908 37 H 3.253509 6.388646 7.984477 10.137269 3.502509 38 H 3.791049 1.918970 4.050318 9.732390 1.934193 39 H 5.277272 3.548286 4.951695 11.529043 2.710643 40 H 7.586064 6.077389 5.799651 15.069929 4.730404 41 H 7.579705 5.307381 5.847976 13.991608 4.714263 42 H 6.414325 3.228223 2.153102 12.899551 4.011330 43 H 3.359212 7.329322 8.687058 7.745221 5.835014 44 H 7.101383 2.103291 2.150387 11.898639 4.960478 45 H 4.108447 8.273229 9.903770 5.634089 7.126631 46 H 2.452413 5.808162 7.969682 5.652280 4.850143 47 H 5.845861 9.678891 11.457197 3.494545 8.916807 48 H 4.846290 7.696581 9.852602 3.494774 7.247780 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439587 22 C 3.914446 4.587003 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177824 6.532326 24 C 4.942240 5.582796 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172394 6.711944 8.344800 6.612013 4.731268 27 C 5.224576 5.847239 7.072580 5.375655 4.124305 28 C 7.364727 7.843501 9.450379 7.687265 5.979220 29 C 6.587302 7.114790 8.343145 6.648648 5.509907 30 C 7.548363 8.024824 9.455169 7.708295 6.310055 31 C 8.922858 9.347719 10.754839 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626444 43 H 4.948403 5.464098 7.199068 5.798118 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359036 6.879063 8.609549 6.922024 4.861910 46 H 4.573180 5.258328 6.231649 4.612119 3.718025 47 H 8.303659 8.740476 10.432157 8.663683 6.875381 48 H 7.050527 7.552815 8.594992 6.975271 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832945 4.530032 4.985245 22 C 6.664059 7.300776 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274905 9.174915 25 C 4.906907 4.337296 7.253850 5.578287 5.069972 26 C 9.134338 9.162817 2.510949 10.499931 10.528426 27 C 8.129783 7.592934 2.482733 9.429860 8.963024 28 C 10.331747 10.158937 3.780363 11.689534 11.537147 29 C 9.451426 8.762189 3.762700 10.734370 10.121742 30 C 10.479807 9.985239 4.273612 11.801960 11.358466 31 C 11.825694 11.203400 5.702207 13.133292 12.566736 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139902 4.491909 3.634728 5.471532 5.748345 34 H 2.893780 4.122798 4.799494 4.169900 5.117261 35 H 4.547220 3.840707 4.099330 5.565014 4.988872 36 H 3.346742 3.011415 5.347139 4.128568 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023046 2.901097 4.936317 5.077999 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699275 4.790498 7.109230 4.386668 5.355543 43 H 7.582529 8.339969 2.220425 8.924874 9.593252 44 H 5.794321 4.888787 7.956047 6.362379 5.527999 45 H 9.254831 9.552127 2.745107 10.623693 10.892629 46 H 7.371378 6.637301 2.671093 8.625686 7.994832 47 H 11.260845 11.187176 4.655543 12.627792 12.564468 48 H 9.793131 8.846773 4.630078 11.020850 10.172427 21 22 23 24 25 21 C 0.000000 22 C 6.881906 0.000000 23 C 5.063878 8.855661 0.000000 24 C 7.827621 2.538461 9.809947 0.000000 25 C 2.090980 7.665362 5.625298 7.948195 0.000000 26 C 8.869134 3.026384 11.110373 1.403718 9.062870 27 C 7.996345 3.776909 9.773104 1.403218 7.763355 28 C 9.908413 4.409872 12.216130 2.425840 9.888826 29 C 9.132426 4.958867 11.008132 2.426748 8.707906 30 C 10.032670 5.218559 12.175432 2.803578 9.731576 31 C 11.259267 6.623474 13.446251 4.232192 10.808412 32 H 4.945082 4.212170 4.845078 5.688501 6.036411 33 H 3.200939 3.826936 6.131359 4.664276 3.871316 34 H 2.646437 4.615836 5.108658 6.064876 4.137499 35 H 6.403970 4.873248 5.722725 4.902775 6.523931 36 H 6.147266 5.781241 4.315746 6.398494 6.582058 37 H 7.005553 4.632301 5.935098 5.352402 7.591964 38 H 3.674878 5.668579 5.125128 5.630428 3.138569 39 H 4.680239 7.284715 3.372950 7.430686 4.273568 40 H 5.044404 8.517360 2.162736 9.989482 6.329240 41 H 5.767354 9.439579 2.145524 9.847000 5.532918 42 H 1.081130 6.952302 5.157141 8.219132 3.150568 43 H 7.618049 1.080610 9.826927 2.948441 8.470733 44 H 3.136696 8.482500 6.216929 8.509214 1.081487 45 H 9.018258 2.729622 11.352682 2.165551 9.438714 46 H 7.395830 4.042902 8.870591 2.147512 7.057167 47 H 10.758827 5.069038 13.205101 3.408739 10.799461 48 H 9.461207 5.900690 11.162483 3.409931 8.811420 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522890 8.394713 33 H 5.737280 4.985712 6.842647 6.223821 7.057533 34 H 7.087441 6.531986 8.309355 7.839590 8.647168 35 H 6.243205 4.689257 7.183881 5.876898 7.031757 36 H 7.694171 6.366665 8.754325 7.608184 8.721872 37 H 6.515638 5.540857 7.612562 6.793024 7.738455 38 H 6.950309 5.295623 7.808289 6.372807 7.561279 39 H 8.816589 7.037916 9.704903 8.114784 9.397447 40 H 11.155676 10.252744 12.394144 11.584675 12.596349 41 H 11.226104 9.504228 12.161904 10.585113 11.875158 42 H 9.192562 8.547983 10.311999 9.739904 10.566388 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622549 8.174554 10.336513 8.997618 10.053738 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410811 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252961 0.000000 34 H 10.008983 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526874 1.776025 37 H 9.047405 2.476030 4.855840 4.878031 1.774296 38 H 8.729641 4.034592 2.598106 3.460081 3.490687 39 H 10.546901 4.319927 4.529529 4.581903 3.540351 40 H 13.954416 4.494531 6.149403 4.651210 6.434441 41 H 13.020483 5.807070 6.601174 6.116757 5.550740 42 H 11.839104 4.907536 3.584446 2.546366 6.838151 43 H 6.633717 5.144526 4.666047 5.396513 5.930008 44 H 11.033608 6.968098 4.765887 5.189772 7.119255 45 H 4.581220 6.840290 5.920905 7.093369 6.713317 46 H 4.596591 5.578243 4.518490 6.038761 3.823301 47 H 2.676191 8.953782 7.720532 9.141069 8.206124 48 H 2.676153 8.052312 6.726663 8.371802 6.088274 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822067 0.000000 39 H 3.174314 4.711906 2.413977 0.000000 40 H 4.929039 6.135528 6.056555 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410176 7.181037 4.505611 5.348148 4.682227 43 H 6.816211 5.593056 6.662761 8.345200 9.357189 44 H 7.267649 8.338407 3.663386 4.659115 7.148414 45 H 8.007985 6.736584 7.464764 9.317932 11.190505 46 H 5.532245 4.920560 4.403381 6.025985 9.500974 47 H 9.741792 8.530482 8.831864 10.759918 13.294365 48 H 7.851318 7.199954 6.471352 8.093529 11.928977 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484701 7.616173 0.000000 44 H 5.801612 4.167719 9.289877 0.000000 45 H 11.662312 9.219372 2.255154 10.080897 0.000000 46 H 8.488828 8.010645 4.795829 7.443643 4.298394 47 H 13.211271 11.115123 4.702439 11.253945 2.452105 48 H 10.531211 10.157196 6.345179 8.983230 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709882042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1535. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3518 2981. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1535. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3061 383. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 -0.000001582 -0.000001051 2 9 -0.000000043 -0.000000396 -0.000000408 3 9 -0.000000408 0.000001971 -0.000000073 4 8 -0.000000083 0.000000821 0.000000326 5 7 0.000000292 -0.000000069 0.000001407 6 7 -0.000000146 -0.000000417 -0.000000645 7 7 0.000000447 0.000000455 0.000001703 8 7 0.000000624 -0.000000022 0.000002545 9 7 0.000000079 -0.000000565 0.000000072 10 6 -0.000000081 0.000000307 0.000000047 11 6 -0.000000223 0.000000000 -0.000000804 12 6 0.000000258 -0.000000431 0.000000578 13 6 -0.000000155 0.000000756 -0.000000005 14 6 -0.000000483 0.000000686 -0.000001322 15 6 -0.000000047 -0.000000559 -0.000000815 16 6 -0.000000101 0.000000406 -0.000000245 17 6 -0.000000198 0.000001562 0.000000258 18 6 -0.000000038 -0.000001048 -0.000000774 19 6 -0.000000203 0.000000774 -0.000000223 20 6 -0.000000313 0.000001994 0.000000162 21 6 0.000000528 -0.000000323 0.000001762 22 6 0.000000070 -0.000001762 -0.000000881 23 6 -0.000000315 0.000001574 -0.000000022 24 6 0.000000063 -0.000000949 -0.000000540 25 6 0.000000612 0.000000517 0.000002358 26 6 0.000000123 -0.000001579 -0.000000651 27 6 -0.000000055 -0.000000224 -0.000000307 28 6 0.000000118 -0.000001483 -0.000000495 29 6 -0.000000009 -0.000000114 -0.000000135 30 6 0.000000054 -0.000000748 -0.000000231 31 6 0.000000185 -0.000000593 -0.000000113 32 1 -0.000000214 -0.000000319 -0.000001028 33 1 0.000000294 -0.000000647 0.000000640 34 1 0.000000258 -0.000000821 0.000000347 35 1 -0.000000495 0.000000995 -0.000001088 36 1 -0.000000559 0.000001092 -0.000001326 37 1 -0.000000603 0.000000451 -0.000001906 38 1 0.000000080 0.000000871 0.000000878 39 1 -0.000000256 0.000001866 0.000000365 40 1 -0.000000203 0.000000466 -0.000000416 41 1 -0.000000406 0.000002615 0.000000321 42 1 0.000000586 -0.000000765 0.000001498 43 1 0.000000166 -0.000002332 -0.000001017 44 1 0.000000599 0.000000971 0.000002858 45 1 0.000000161 -0.000002160 -0.000000889 46 1 -0.000000110 0.000000266 -0.000000196 47 1 0.000000213 -0.000001972 -0.000000596 48 1 -0.000000066 0.000000467 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002858 RMS 0.000000895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000016 Search for a local minimum. Step number 170 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -5.14D-11 DEPred=-3.45D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.28186172D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 -0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 -0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 -0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D3 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D4 3.13417 -0.00000 0.00000 0.00000 0.00000 3.13417 D5 -2.80321 0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 -0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 -0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 -0.00000 0.00000 0.00000 0.00000 -0.98617 D11 1.10083 0.00000 0.00000 0.00000 0.00000 1.10084 D12 -3.12433 -0.00000 0.00000 0.00000 0.00000 -3.12433 D13 2.11781 0.00000 0.00000 0.00000 0.00000 2.11781 D14 -2.07837 0.00000 0.00000 0.00000 0.00000 -2.07837 D15 -0.02035 -0.00000 0.00000 0.00000 0.00000 -0.02035 D16 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D17 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D18 -3.11163 -0.00000 0.00000 -0.00000 -0.00000 -3.11163 D19 0.03714 -0.00000 0.00000 -0.00000 -0.00000 0.03714 D20 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D21 -3.11987 -0.00000 0.00000 -0.00000 -0.00000 -3.11987 D22 0.00455 -0.00000 0.00000 0.00000 0.00000 0.00455 D23 -3.13389 0.00000 0.00000 -0.00000 -0.00000 -3.13389 D24 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D25 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D26 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D27 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D29 3.13828 -0.00000 0.00000 0.00000 0.00000 3.13828 D30 -0.92512 -0.00000 0.00000 -0.00000 -0.00000 -0.92512 D31 1.24543 0.00000 0.00000 -0.00000 -0.00000 1.24543 D32 -2.98994 -0.00000 0.00000 -0.00000 -0.00000 -2.98994 D33 -2.99522 0.00000 0.00000 -0.00000 -0.00000 -2.99522 D34 -0.82468 0.00000 0.00000 -0.00000 -0.00000 -0.82468 D35 1.22314 -0.00000 0.00000 -0.00000 -0.00000 1.22314 D36 1.17134 -0.00000 0.00000 -0.00000 -0.00000 1.17134 D37 -2.94130 0.00000 0.00000 -0.00000 -0.00000 -2.94130 D38 -0.89348 -0.00000 0.00000 -0.00000 -0.00000 -0.89348 D39 1.15900 0.00000 0.00000 0.00000 0.00000 1.15900 D40 -0.92547 0.00000 0.00000 0.00000 0.00000 -0.92547 D41 -3.02598 0.00000 0.00000 0.00000 0.00000 -3.02598 D42 -3.07281 0.00000 0.00000 0.00000 0.00000 -3.07281 D43 1.12590 -0.00000 0.00000 0.00000 0.00000 1.12590 D44 -0.97461 -0.00000 0.00000 0.00000 0.00000 -0.97461 D45 -0.96650 0.00000 0.00000 0.00000 0.00000 -0.96650 D46 -3.05097 0.00000 0.00000 0.00000 0.00000 -3.05097 D47 1.13171 0.00000 0.00000 0.00000 0.00000 1.13171 D48 -3.09828 0.00000 0.00000 0.00000 0.00000 -3.09827 D49 0.04798 0.00000 0.00000 0.00000 0.00000 0.04798 D50 1.12400 -0.00000 0.00000 0.00000 0.00000 1.12400 D51 -2.01293 -0.00000 0.00000 0.00000 0.00000 -2.01293 D52 -0.98887 0.00000 0.00000 0.00000 0.00000 -0.98887 D53 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 D54 1.12337 -0.00000 0.00000 0.00000 0.00000 1.12337 D55 -0.97954 -0.00000 0.00000 0.00000 0.00000 -0.97954 D56 -3.06759 -0.00000 0.00000 0.00000 0.00000 -3.06759 D57 -1.07617 0.00000 0.00000 0.00000 0.00000 -1.07617 D58 3.10410 0.00000 0.00000 0.00000 0.00000 3.10410 D59 1.01605 0.00000 0.00000 0.00000 0.00000 1.01605 D60 -3.12209 0.00000 0.00000 0.00000 0.00000 -3.12209 D61 1.05818 0.00000 0.00000 0.00000 0.00000 1.05818 D62 -1.02986 0.00000 0.00000 0.00000 0.00000 -1.02986 D63 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92775 D64 -1.24532 -0.00000 0.00000 -0.00000 -0.00000 -1.24532 D65 -2.17288 -0.00000 0.00000 -0.00000 -0.00000 -2.17289 D66 0.93723 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0.00000 -0.00000 -0.00000 -0.00792 D85 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D86 -3.13714 -0.00000 0.00000 -0.00000 -0.00000 -3.13714 D87 3.13896 0.00000 0.00000 0.00000 0.00000 3.13897 D88 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D89 -3.06419 -0.00000 0.00000 -0.00001 -0.00001 -3.06421 D90 0.07826 -0.00000 0.00000 -0.00001 -0.00001 0.07824 D91 0.08097 -0.00000 0.00000 -0.00001 -0.00001 0.08095 D92 -3.05977 -0.00000 0.00000 -0.00001 -0.00001 -3.05978 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D95 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00235 0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D101 -3.13727 -0.00000 0.00000 -0.00000 -0.00000 -3.13727 D102 0.00979 -0.00000 0.00000 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0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.538705D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595297 2.560095 2 9 0 -3.572668 -1.272267 1.666707 3 9 0 -6.950204 -1.307317 -1.571082 4 8 0 -0.926175 0.488300 -1.189484 5 7 0 -2.337251 2.045228 0.855979 6 7 0 1.552299 -0.731093 0.280552 7 7 0 -2.056193 2.825219 -0.211330 8 7 0 -3.813797 3.660731 0.926679 9 7 0 8.536344 1.812190 -1.368968 10 6 0 -1.598769 -0.113586 -0.111398 11 6 0 -0.842048 -1.436828 0.230527 12 6 0 -1.565816 0.843139 1.104103 13 6 0 -3.049142 -0.441380 -0.492669 14 6 0 -0.675950 -2.318587 -1.010151 15 6 0 0.497082 -1.198518 0.876664 16 6 0 -3.964459 -0.998949 0.401755 17 6 0 -3.519975 -0.193039 -1.784363 18 6 0 2.634598 -0.650792 1.128933 19 6 0 -5.275867 -1.299034 0.071115 20 6 0 -4.827796 -0.476981 -2.166575 21 6 0 -3.386783 2.555502 1.518559 22 6 0 2.388948 -1.078344 2.411132 23 6 0 -5.685238 -1.026157 -1.225833 24 6 0 3.909278 -0.131163 0.612458 25 6 0 -2.971912 3.777370 -0.126773 26 6 0 5.071598 -0.109638 1.399205 27 6 0 3.974888 0.359374 -0.700588 28 6 0 6.261740 0.388752 0.895851 29 6 0 5.160127 0.859833 -1.215768 30 6 0 6.313204 0.878164 -0.418294 31 6 0 7.538601 1.392799 -0.942215 32 1 0 -1.464038 -1.965965 0.958891 33 1 0 -0.528808 1.131598 1.293867 34 1 0 -1.974408 0.369027 1.996215 35 1 0 -0.042105 -1.822150 -1.746427 36 1 0 -1.646864 -2.529383 -1.465652 37 1 0 -0.212383 -3.269210 -0.733929 38 1 0 -1.187109 1.430095 -1.201668 39 1 0 -2.826932 0.228625 -2.503488 40 1 0 -5.949624 -1.729876 0.802050 41 1 0 -5.179901 -0.279682 -3.172800 42 1 0 -3.793327 2.101896 2.411759 43 1 0 3.058309 -1.114280 3.258707 44 1 0 -3.024283 4.579919 -0.849814 45 1 0 5.054313 -0.489582 2.415245 46 1 0 3.078635 0.343095 -1.310279 47 1 0 7.153816 0.399602 1.512882 48 1 0 5.198835 1.237885 -2.231902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610423 4.273331 6.297522 0.000000 5 N 5.076671 3.631709 6.197541 2.932419 0.000000 6 N 2.562273 5.336627 8.720845 3.129019 4.813281 7 N 5.930673 4.755640 6.548139 2.773971 1.351491 8 N 7.158650 4.994022 6.384150 4.783391 2.189757 9 N 9.352238 12.859136 15.798903 9.556367 11.101340 10 C 3.861740 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673142 2.969668 6.385352 2.407404 1.449722 13 C 5.018739 2.372205 4.138974 2.420093 2.916995 14 C 3.916893 4.080605 6.379935 2.823719 5.028443 15 C 1.749970 4.146382 7.839986 3.023241 4.307640 16 C 5.231483 1.352148 3.591915 3.738331 3.481542 17 C 6.260151 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261436 9.979455 4.399056 5.662359 19 C 6.538939 2.333992 2.345268 4.868624 4.520572 20 C 7.406452 4.111189 2.355565 4.136317 4.658345 21 C 5.961497 3.835142 6.096329 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138954 5.874705 23 C 7.499629 3.590307 1.341039 4.994355 4.997636 24 C 3.978994 7.641537 11.139099 5.197339 6.619298 25 C 7.073805 5.392246 6.615655 4.016513 2.090194 26 C 4.702538 8.726202 12.441092 6.559888 7.734959 27 C 4.976474 8.076630 11.085723 4.927074 6.716257 28 C 6.077493 10.003439 13.546877 7.484962 8.757177 29 C 6.294000 9.440140 12.307839 6.097688 7.868162 30 C 6.766619 10.329669 13.491599 7.290770 8.821348 31 C 8.191203 11.720468 14.751663 8.516554 10.059404 32 H 2.768309 2.329923 6.077219 3.305788 4.106429 33 H 3.272546 3.896493 7.442484 2.595913 2.072904 34 H 3.416594 2.314489 6.347778 3.355846 2.059476 35 H 4.387108 4.941329 6.929476 2.535734 5.195847 36 H 4.784287 3.885967 5.443342 3.114815 5.176260 37 H 3.821659 4.587194 7.067395 3.851741 5.940212 38 H 5.206635 4.606650 6.390865 0.977350 2.436211 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225280 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869979 3.462480 6.119774 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183105 6.698333 44 H 8.006790 6.393879 7.112850 4.610725 3.131517 45 H 4.433281 8.694695 12.675486 7.050998 7.968174 46 H 4.908833 7.464025 10.167078 4.009261 6.076327 47 H 6.775795 10.857084 14.537805 8.520382 9.655048 48 H 7.117699 9.921658 12.430361 6.258135 8.184094 6 7 8 9 10 6 N 0.000000 7 N 5.090238 0.000000 8 N 6.964237 2.254399 0.000000 9 N 7.613546 10.703653 12.696971 0.000000 10 C 3.234837 2.975869 4.497713 10.392815 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588745 2.428883 3.608839 10.445514 1.547208 13 C 4.674940 3.425751 4.407558 11.835116 1.535057 14 C 3.025085 5.385344 7.024930 10.102397 2.553699 15 C 1.298968 4.888088 6.496036 8.873384 2.558503 16 C 5.524586 4.317593 4.691574 12.934760 2.577534 17 C 5.502848 3.704993 4.720977 12.228995 2.548756 18 C 1.377523 5.990198 7.759635 6.865595 4.443918 19 C 6.854945 5.239804 5.241080 14.231329 3.867771 20 C 6.838027 4.733845 5.264701 13.582220 3.844791 21 C 6.060437 2.199030 1.324460 12.290292 3.602469 22 C 2.315154 6.471042 7.945846 7.773983 4.816202 23 C 7.398527 5.388162 5.486577 14.502762 4.332895 24 C 2.454675 6.708626 8.609476 5.395591 5.555435 25 C 6.400050 1.323738 1.353564 11.740738 4.126173 26 C 3.744737 7.874809 9.663809 4.833288 6.839279 27 C 2.832083 6.534042 8.614556 4.833662 5.624632 28 C 4.879701 8.737862 10.593547 3.511325 7.940686 29 C 4.217398 7.546318 9.641910 3.511309 6.917359 30 C 5.073885 8.595386 10.588096 2.592014 7.979791 31 C 6.468530 9.728622 11.726603 1.163399 9.297902 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971100 2.732558 4.162030 9.472638 2.161034 34 H 4.073258 3.303456 3.919512 11.130278 2.194551 35 H 2.800209 5.292553 7.171690 9.324199 2.831203 36 H 4.064200 5.514765 6.981143 11.070516 2.769908 37 H 3.253507 6.388646 7.984477 10.137264 3.502509 38 H 3.791051 1.918970 4.050319 9.732396 1.934193 39 H 5.277272 3.548285 4.951696 11.529044 2.710643 40 H 7.586065 6.077387 5.799649 15.069930 4.730404 41 H 7.579706 5.307379 5.847976 13.991609 4.714263 42 H 6.414327 3.228223 2.153102 12.899559 4.011330 43 H 3.359212 7.329320 8.687055 7.745222 5.835013 44 H 7.101386 2.103291 2.150387 11.898653 4.960478 45 H 4.108448 8.273215 9.903752 5.634089 7.126626 46 H 2.452412 5.808191 7.969712 5.652280 4.850152 47 H 5.845862 9.678883 11.457187 3.494545 8.916804 48 H 4.846290 7.696608 9.852632 3.494774 7.247788 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439587 22 C 3.914446 4.587001 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177824 6.532327 24 C 4.942240 5.582798 7.052457 5.333104 3.584987 25 C 5.643744 3.478775 4.235292 6.573621 6.148193 26 C 6.172395 6.711940 8.344799 6.612016 4.731269 27 C 5.224576 5.847251 7.072584 5.375648 4.124304 28 C 7.364727 7.843499 9.450378 7.687267 5.979220 29 C 6.587301 7.114801 8.343149 6.648641 5.509907 30 C 7.548363 8.024828 9.455171 7.708293 6.310055 31 C 8.922858 9.347724 10.754841 9.014313 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767853 1.089768 2.829551 4.236449 3.133506 35 H 2.167194 4.189389 3.538461 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607343 6.468998 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931636 6.400639 5.626444 43 H 4.948403 5.464095 7.199068 5.798119 3.498729 44 H 6.490804 4.461888 5.034046 7.289017 6.983630 45 H 6.359037 6.879051 8.609546 6.922031 4.861911 46 H 4.573179 5.258346 6.231656 4.612107 3.718024 47 H 8.303659 8.740469 10.432154 8.663687 6.875381 48 H 7.050526 7.552831 8.594998 6.975261 6.140498 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770289 4.299013 6.832946 4.530031 4.985246 22 C 6.664058 7.300775 1.373746 8.017093 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924215 7.806560 1.470229 9.274905 9.174915 25 C 4.906905 4.337295 7.253852 5.578284 5.069970 26 C 9.134337 9.162816 2.510949 10.499930 10.528425 27 C 8.129786 7.592937 2.482733 9.429863 8.963026 28 C 10.331747 10.158936 3.780363 11.689534 11.537146 29 C 9.451430 8.762192 3.762700 10.734373 10.121744 30 C 10.479808 9.985240 4.273612 11.801961 11.358467 31 C 11.825696 11.203401 5.702207 13.133293 12.566737 32 H 2.738179 3.859480 4.307831 3.970262 4.827056 33 H 4.139902 4.491908 3.634729 5.471532 5.748345 34 H 2.893780 4.122798 4.799494 4.169901 5.117262 35 H 4.547220 3.840706 4.099330 5.565014 4.988872 36 H 3.346742 3.011415 5.347139 4.128568 3.849931 37 H 4.530114 4.637499 4.293211 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699276 4.790500 7.109230 4.386669 5.355545 43 H 7.582529 8.339968 2.220426 8.924874 9.593252 44 H 5.794318 4.888785 7.956049 6.362376 5.527997 45 H 9.254828 9.552124 2.745107 10.623690 10.892626 46 H 7.371384 6.637307 2.671093 8.625691 7.994836 47 H 11.260843 11.187174 4.655543 12.627790 12.564466 48 H 9.793137 8.846778 4.630079 11.020854 10.172431 21 22 23 24 25 21 C 0.000000 22 C 6.881903 0.000000 23 C 5.063879 8.855660 0.000000 24 C 7.827623 2.538461 9.809947 0.000000 25 C 2.090980 7.665360 5.625296 7.948199 0.000000 26 C 8.869127 3.026384 11.110372 1.403718 9.062864 27 C 7.996361 3.776909 9.773107 1.403218 7.763375 28 C 9.908409 4.409872 12.216129 2.425840 9.888823 29 C 9.132442 4.958868 11.008134 2.426748 8.707927 30 C 10.032676 5.218559 12.175433 2.803578 9.731585 31 C 11.259276 6.623474 13.446253 4.232192 10.808423 32 H 4.945082 4.212170 4.845078 5.688501 6.036410 33 H 3.200939 3.826934 6.131359 4.664278 3.871316 34 H 2.646437 4.615833 5.108659 6.064878 4.137499 35 H 6.403970 4.873249 5.722725 4.902774 6.523931 36 H 6.147266 5.781241 4.315746 6.398493 6.582058 37 H 7.005553 4.632302 5.935098 5.352400 7.591964 38 H 3.674879 5.668578 5.125127 5.630430 3.138569 39 H 4.680240 7.284714 3.372950 7.430686 4.273568 40 H 5.044403 8.517360 2.162736 9.989483 6.329237 41 H 5.767355 9.439578 2.145524 9.847000 5.532917 42 H 1.081130 6.952298 5.157143 8.219134 3.150568 43 H 7.618046 1.080610 9.826926 2.948441 8.470731 44 H 3.136696 8.482498 6.216926 8.509219 1.081487 45 H 9.018242 2.729621 11.352679 2.165551 9.438698 46 H 7.395856 4.042902 8.870595 2.147512 7.057198 47 H 10.758818 5.069038 13.205100 3.408739 10.799451 48 H 9.461231 5.900690 11.162487 3.409931 8.811450 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076901 7.522889 8.394713 33 H 5.737274 4.985726 6.842644 6.223834 7.057539 34 H 7.087436 6.531996 8.309352 7.839600 8.647172 35 H 6.243209 4.689249 7.183883 5.876891 7.031755 36 H 7.694174 6.366658 8.754327 7.608178 8.721870 37 H 6.515644 5.540846 7.612565 6.793014 7.738451 38 H 6.950305 5.295634 7.808286 6.372818 7.561283 39 H 8.816588 7.037919 9.704901 8.114787 9.397448 40 H 11.155676 10.252747 12.394143 11.584677 12.596351 41 H 11.226103 9.504230 12.161903 10.585115 11.875158 42 H 9.192554 8.547997 10.311994 9.739919 10.566394 43 H 2.918970 4.322938 4.254899 5.323128 5.299482 44 H 9.622543 8.174574 10.336511 8.997641 10.053749 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375642 3.252961 0.000000 34 H 10.008987 2.605515 1.778923 0.000000 35 H 8.273436 3.059628 4.266719 4.747886 0.000000 36 H 10.001513 2.495852 4.718874 4.526874 1.776025 37 H 9.047401 2.476030 4.855840 4.878031 1.774296 38 H 8.729646 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319928 4.529529 4.581903 3.540351 40 H 13.954417 4.494531 6.149403 4.651211 6.434441 41 H 13.020484 5.807070 6.601173 6.116758 5.550739 42 H 11.839111 4.907536 3.584445 2.546366 6.838151 43 H 6.633718 5.144526 4.666045 5.396511 5.930009 44 H 11.033621 6.968097 4.765888 5.189772 7.119255 45 H 4.581220 6.840291 5.920892 7.093358 6.713325 46 H 4.596591 5.578241 4.518513 6.038776 3.823287 47 H 2.676191 8.953783 7.720525 9.141063 8.206129 48 H 2.676153 8.052310 6.726681 8.371816 6.088263 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929039 6.135528 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410177 7.181037 4.505612 5.348150 4.682227 43 H 6.816212 5.593057 6.662759 8.345199 9.357188 44 H 7.267648 8.338407 3.663386 4.659114 7.148411 45 H 8.007992 6.736596 7.464755 9.317928 11.190503 46 H 5.532234 4.920541 4.403401 6.025991 9.500978 47 H 9.741796 8.530489 8.831859 10.759916 13.294363 48 H 7.851308 7.199938 6.471368 8.093535 11.928982 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484701 7.616169 0.000000 44 H 5.801610 4.167719 9.289875 0.000000 45 H 11.662309 9.219355 2.255152 10.080881 0.000000 46 H 8.488831 8.010668 4.795831 7.443676 4.298394 47 H 13.211269 11.115113 4.702438 11.253936 2.452105 48 H 10.531214 10.157218 6.345181 8.983264 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709279683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3400 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2531 2037. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000014 -0.000001570 -0.000001030 2 9 -0.000000040 -0.000000402 -0.000000394 3 9 -0.000000378 0.000001976 -0.000000064 4 8 -0.000000053 0.000000809 0.000000298 5 7 0.000000443 -0.000000140 0.000001355 6 7 -0.000000047 -0.000000372 -0.000000639 7 7 0.000000303 0.000000408 0.000001812 8 7 0.000000580 0.000000089 0.000002389 9 7 0.000000092 -0.000000550 0.000000068 10 6 -0.000000028 0.000000312 0.000000052 11 6 -0.000000233 -0.000000005 -0.000000822 12 6 0.000000217 -0.000000353 0.000000607 13 6 -0.000000126 0.000000746 0.000000005 14 6 -0.000000491 0.000000685 -0.000001318 15 6 -0.000000135 -0.000000583 -0.000000793 16 6 -0.000000144 0.000000380 -0.000000205 17 6 -0.000000254 0.000001559 0.000000179 18 6 0.000000026 -0.000001047 -0.000000683 19 6 -0.000000224 0.000000778 -0.000000247 20 6 -0.000000325 0.000001982 0.000000191 21 6 0.000000606 -0.000000365 0.000001728 22 6 0.000000079 -0.000001747 -0.000000989 23 6 -0.000000301 0.000001588 -0.000000046 24 6 0.000000022 -0.000000965 -0.000000555 25 6 0.000000633 0.000000584 0.000002407 26 6 0.000000060 -0.000001601 -0.000000689 27 6 -0.000000054 -0.000000231 -0.000000230 28 6 0.000000130 -0.000001541 -0.000000405 29 6 -0.000000122 -0.000000098 -0.000000181 30 6 0.000000011 -0.000000762 -0.000000215 31 6 0.000000280 -0.000000561 -0.000000156 32 1 -0.000000228 -0.000000322 -0.000001022 33 1 0.000000297 -0.000000664 0.000000639 34 1 0.000000257 -0.000000833 0.000000361 35 1 -0.000000481 0.000001007 -0.000001105 36 1 -0.000000572 0.000001094 -0.000001328 37 1 -0.000000600 0.000000451 -0.000001901 38 1 0.000000074 0.000000864 0.000000873 39 1 -0.000000249 0.000001864 0.000000369 40 1 -0.000000200 0.000000468 -0.000000413 41 1 -0.000000398 0.000002611 0.000000335 42 1 0.000000556 -0.000000794 0.000001561 43 1 0.000000143 -0.000002333 -0.000001046 44 1 0.000000592 0.000000957 0.000002875 45 1 0.000000180 -0.000002176 -0.000000903 46 1 -0.000000095 0.000000290 -0.000000193 47 1 0.000000234 -0.000001982 -0.000000609 48 1 -0.000000052 0.000000494 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002875 RMS 0.000000897 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 0.000000030 Search for a local minimum. Step number 171 out of a maximum of 288 All quantities 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 Trust test= 0.00D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.00941663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 -0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 -0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 -0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 -0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00001 -0.00001 3.13416 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98617 0.00000 0.00000 -0.00000 -0.00000 -0.98617 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.515946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595304 2.560100 2 9 0 -3.572669 -1.272252 1.666717 3 9 0 -6.950207 -1.307324 -1.571069 4 8 0 -0.926174 0.488283 -1.189493 5 7 0 -2.337242 2.045234 0.855959 6 7 0 1.552296 -0.731093 0.280558 7 7 0 -2.056180 2.825216 -0.211355 8 7 0 -3.813784 3.660742 0.926643 9 7 0 8.536332 1.812220 -1.368956 10 6 0 -1.598768 -0.113591 -0.111400 11 6 0 -0.842050 -1.436832 0.230536 12 6 0 -1.565811 0.843145 1.104093 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675954 -2.318601 -1.010135 15 6 0 0.497081 -1.198520 0.876671 16 6 0 -3.964460 -0.998944 0.401763 17 6 0 -3.519976 -0.193055 -1.784363 18 6 0 2.634597 -0.650796 1.128937 19 6 0 -5.275869 -1.299030 0.071127 20 6 0 -4.827797 -0.476997 -2.166571 21 6 0 -3.386773 2.555516 1.518533 22 6 0 2.388950 -1.078352 2.411135 23 6 0 -5.685240 -1.026164 -1.225823 24 6 0 3.909275 -0.131162 0.612461 25 6 0 -2.971896 3.777372 -0.126807 26 6 0 5.071614 -0.109707 1.399183 27 6 0 3.974864 0.359449 -0.700558 28 6 0 6.261754 0.388691 0.895831 29 6 0 5.160101 0.859917 -1.215735 30 6 0 6.313196 0.878180 -0.418286 31 6 0 7.538591 1.392823 -0.942205 32 1 0 -1.464042 -1.965962 0.958904 33 1 0 -0.528802 1.131601 1.293854 34 1 0 -1.974405 0.369042 1.996209 35 1 0 -0.042108 -1.822171 -1.746415 36 1 0 -1.646869 -2.529399 -1.465635 37 1 0 -0.212389 -3.269222 -0.733905 38 1 0 -1.187105 1.430079 -1.201684 39 1 0 -2.826933 0.228601 -2.503491 40 1 0 -5.949626 -1.729863 0.802066 41 1 0 -5.179904 -0.279706 -3.172797 42 1 0 -3.793321 2.101918 2.411735 43 1 0 3.058313 -1.114286 3.258709 44 1 0 -3.024264 4.579915 -0.849854 45 1 0 5.054346 -0.489715 2.415199 46 1 0 3.078597 0.343222 -1.310230 47 1 0 7.153845 0.399487 1.512841 48 1 0 5.198793 1.238028 -2.231848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610430 4.273331 6.297522 0.000000 5 N 5.076685 3.631711 6.197544 2.932419 0.000000 6 N 2.562273 5.336625 8.720844 3.129016 4.813272 7 N 5.930685 4.755643 6.548145 2.773972 1.351491 8 N 7.158665 4.994024 6.384152 4.783390 2.189757 9 N 9.352237 12.859129 15.798902 9.556361 11.101313 10 C 3.861747 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369626 2.393664 3.840773 12 C 3.673155 2.969669 6.385353 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916997 14 C 3.916887 4.080606 6.379936 2.823717 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481545 17 C 6.260154 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261435 9.979455 4.399057 5.662356 19 C 6.538941 2.333991 2.345268 4.868624 4.520574 20 C 7.406454 4.111189 2.355565 4.136316 4.658347 21 C 5.961512 3.835144 6.096329 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138960 5.874713 23 C 7.499630 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641534 11.139099 5.197338 6.619288 25 C 7.073819 5.392250 6.615662 4.016513 2.090195 26 C 4.702538 8.726209 12.441096 6.559901 7.734986 27 C 4.976473 8.076615 11.085716 4.927051 6.716197 28 C 6.077493 10.003443 13.546881 7.484972 8.757194 29 C 6.293999 9.440125 12.307833 6.097667 7.868103 30 C 6.766618 10.329663 13.491597 7.290765 8.821326 31 C 8.191202 11.720461 14.751662 8.516548 10.059379 32 H 2.768308 2.329923 6.077218 3.305787 4.106430 33 H 3.272560 3.896494 7.442484 2.595915 2.072904 34 H 3.416607 2.314489 6.347778 3.355846 2.059477 35 H 4.387104 4.941331 6.929477 2.535732 5.195846 36 H 4.784282 3.885969 5.443342 3.114813 5.176261 37 H 3.821648 4.587195 7.067395 3.851739 5.940212 38 H 5.206645 4.606652 6.390866 0.977350 2.436211 39 H 6.469806 4.494366 4.497763 2.325277 3.850436 40 H 6.940891 2.570399 2.609880 5.841366 5.225283 41 H 8.361934 5.195118 2.599135 4.755788 5.451325 42 H 5.869995 3.462480 6.119771 4.877827 2.131624 43 H 2.446471 6.821240 11.114607 6.183111 6.698342 44 H 8.006803 6.393883 7.112859 4.610725 3.131518 45 H 4.433281 8.694710 12.675493 7.051022 7.968235 46 H 4.908832 7.464001 10.167067 4.009216 6.076227 47 H 6.775795 10.857094 14.537812 8.520399 9.655087 48 H 7.117698 9.921636 12.430351 6.258102 8.184006 6 7 8 9 10 6 N 0.000000 7 N 5.090227 0.000000 8 N 6.964227 2.254399 0.000000 9 N 7.613547 10.703622 12.696936 0.000000 10 C 3.234833 2.975871 4.497713 10.392808 0.000000 11 C 2.496691 4.453587 5.941467 10.053296 1.562212 12 C 3.588736 2.428883 3.608840 10.445495 1.547209 13 C 4.674938 3.425755 4.407558 11.835111 1.535057 14 C 3.025090 5.385344 7.024930 10.102408 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524584 4.317598 4.691576 12.934755 2.577534 17 C 5.502847 3.704998 4.720977 12.228992 2.548756 18 C 1.377523 5.990194 7.759632 6.865595 4.443917 19 C 6.854944 5.239809 5.241082 14.231325 3.867771 20 C 6.838025 4.733851 5.264701 13.582218 3.844791 21 C 6.060428 2.199029 1.324460 12.290261 3.602469 22 C 2.315154 6.471050 7.945857 7.773982 4.816206 23 C 7.398526 5.388168 5.486579 14.502759 4.332896 24 C 2.454675 6.708614 8.609465 5.395591 5.555432 25 C 6.400040 1.323738 1.353564 11.740701 4.126174 26 C 3.744735 7.874837 9.663844 4.833288 6.839289 27 C 2.832085 6.533975 8.614486 4.833662 5.624611 28 C 4.879700 8.737880 10.593570 3.511325 7.940693 29 C 4.217400 7.546251 9.641837 3.511309 6.917340 30 C 5.073885 8.595361 10.588069 2.592014 7.979785 31 C 6.468531 9.728593 11.726571 1.163399 9.297895 32 H 3.329166 4.967446 6.097715 10.940798 2.143590 33 H 2.971088 2.732557 4.162031 9.472616 2.161034 34 H 4.073251 3.303456 3.919512 11.130260 2.194551 35 H 2.800213 5.292552 7.171689 9.324211 2.831203 36 H 4.064203 5.514767 6.981143 11.070528 2.769908 37 H 3.253514 6.388647 7.984477 10.137281 3.502508 38 H 3.791045 1.918971 4.050318 9.732381 1.934193 39 H 5.277271 3.548289 4.951696 11.529042 2.710643 40 H 7.586063 6.077392 5.799652 15.069926 4.730404 41 H 7.579705 5.307385 5.847977 13.991609 4.714263 42 H 6.414319 3.228223 2.153102 12.899531 4.011329 43 H 3.359212 7.329328 8.687067 7.745219 5.835017 44 H 7.101375 2.103291 2.150387 11.898612 4.960479 45 H 4.108444 8.273279 9.903829 5.634089 7.126647 46 H 2.452418 5.808077 7.969596 5.652281 4.850115 47 H 5.845860 9.678924 11.457237 3.494545 8.916818 48 H 4.846293 7.696505 9.852520 3.494774 7.247759 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922276 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439586 22 C 3.914446 4.587008 6.197632 4.757829 2.438891 23 C 5.074064 5.088470 2.797945 5.177825 6.532326 24 C 4.942240 5.582790 7.052455 5.333107 3.584987 25 C 5.643745 3.478775 4.235296 6.573622 6.148192 26 C 6.172392 6.711961 8.344806 6.612001 4.731267 27 C 5.224579 5.847205 7.072569 5.375677 4.124306 28 C 7.364726 7.843511 9.450383 7.687257 5.979219 29 C 6.587304 7.114758 8.343135 6.648668 5.509908 30 C 7.548364 8.024813 9.455167 7.708301 6.310055 31 C 8.922859 9.347707 10.754837 9.014324 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797431 1.092979 3.466707 4.151375 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133505 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396273 7.033532 42 H 5.098077 2.873367 3.931634 6.400638 5.626443 43 H 4.948404 5.464103 7.199071 5.798116 3.498729 44 H 6.490804 4.461888 5.034050 7.289017 6.983629 45 H 6.359031 6.879099 8.609561 6.921999 4.861907 46 H 4.573185 5.258270 6.231630 4.612159 3.718028 47 H 8.303656 8.740498 10.432165 8.663668 6.875379 48 H 7.050531 7.552768 8.594976 6.975302 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832944 4.530032 4.985245 22 C 6.664060 7.300778 1.373746 8.017094 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806559 1.470228 9.274904 9.174915 25 C 4.906910 4.337300 7.253848 5.578290 5.069976 26 C 9.134343 9.162823 2.510949 10.499935 10.528430 27 C 8.129773 7.592926 2.482733 9.429853 8.963018 28 C 10.331751 10.158942 3.780362 11.689537 11.537151 29 C 9.451417 8.762181 3.762700 10.734363 10.121736 30 C 10.479804 9.985238 4.273612 11.801957 11.358466 31 C 11.825691 11.203398 5.702207 13.133290 12.566736 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471533 5.748346 34 H 2.893780 4.122798 4.799492 4.169901 5.117262 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492592 5.581312 38 H 4.023046 2.901098 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699274 4.790497 7.109229 4.386667 5.355542 43 H 7.582531 8.339971 2.220425 8.924875 9.593254 44 H 5.794324 4.888791 7.956045 6.362384 5.528005 45 H 9.254842 9.552137 2.745106 10.623701 10.892637 46 H 7.371362 6.637285 2.671093 8.625673 7.994820 47 H 11.260852 11.187185 4.655543 12.627798 12.564475 48 H 9.793117 8.846760 4.630079 11.020839 10.172417 21 22 23 24 25 21 C 0.000000 22 C 6.881912 0.000000 23 C 5.063879 8.855662 0.000000 24 C 7.827614 2.538461 9.809946 0.000000 25 C 2.090980 7.665368 5.625302 7.948187 0.000000 26 C 8.869159 3.026385 11.110377 1.403718 9.062896 27 C 7.996298 3.776907 9.773098 1.403218 7.763302 28 C 9.908429 4.409872 12.216133 2.425840 9.888844 29 C 9.132379 4.958866 11.008126 2.426748 8.707852 30 C 10.032653 5.218558 12.175431 2.803577 9.731557 31 C 11.259248 6.623473 13.446251 4.232192 10.808389 32 H 4.945083 4.212170 4.845077 5.688501 6.036412 33 H 3.200939 3.826943 6.131360 4.664269 3.871316 34 H 2.646437 4.615840 5.108659 6.064870 4.137499 35 H 6.403969 4.873246 5.722726 4.902778 6.523930 36 H 6.147266 5.781238 4.315747 6.398497 6.582059 37 H 7.005553 4.632295 5.935099 5.352405 7.591965 38 H 3.674878 5.668585 5.125128 5.630425 3.138570 39 H 4.680238 7.284718 3.372950 7.430686 4.273571 40 H 5.044404 8.517360 2.162736 9.989481 6.329243 41 H 5.767355 9.439581 2.145524 9.847001 5.532923 42 H 1.081130 6.952309 5.157139 8.219126 3.150568 43 H 7.618057 1.080610 9.826928 2.948439 8.470740 44 H 3.136696 8.482506 6.216934 8.509205 1.081487 45 H 9.018312 2.729624 11.352689 2.165551 9.438770 46 H 7.395753 4.042900 8.870580 2.147512 7.057077 47 H 10.758863 5.069039 13.205108 3.408739 10.799499 48 H 9.461135 5.900688 11.162474 3.409931 8.811334 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385880 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143537 8.076898 7.522893 8.394714 33 H 5.737299 4.985671 6.842660 6.223783 7.057520 34 H 7.087455 6.531956 8.309364 7.839561 8.647158 35 H 6.243194 4.689280 7.183874 5.876921 7.031764 36 H 7.694160 6.366684 8.754318 7.608203 8.721879 37 H 6.515619 5.540890 7.612549 6.793056 7.738464 38 H 6.950325 5.295593 7.808300 6.372779 7.561271 39 H 8.816596 7.037907 9.704908 8.114776 9.397446 40 H 11.155680 10.252737 12.394146 11.584668 12.596347 41 H 11.226109 9.504223 12.161908 10.585109 11.875158 42 H 9.192585 8.547940 10.312015 9.739860 10.566373 43 H 2.918972 4.322933 4.254899 5.323123 5.299479 44 H 9.622576 8.174498 10.336532 8.997560 10.053718 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375621 3.252962 0.000000 34 H 10.008971 2.605516 1.778923 0.000000 35 H 8.273448 3.059628 4.266717 4.747886 0.000000 36 H 10.001524 2.495851 4.718873 4.526875 1.776026 37 H 9.047417 2.476030 4.855839 4.878031 1.774296 38 H 8.729633 4.034592 2.598107 3.460081 3.490686 39 H 10.546900 4.319926 4.529530 4.581903 3.540351 40 H 13.954413 4.494531 6.149403 4.651211 6.434442 41 H 13.020484 5.807068 6.601174 6.116758 5.550740 42 H 11.839086 4.907536 3.584447 2.546366 6.838150 43 H 6.633714 5.144525 4.666053 5.396518 5.930006 44 H 11.033584 6.968099 4.765887 5.189772 7.119255 45 H 4.581221 6.840284 5.920948 7.093402 6.713294 46 H 4.596591 5.578249 4.518420 6.038711 3.823347 47 H 2.676191 8.953779 7.720558 9.141089 8.206110 48 H 2.676153 8.052317 6.726607 8.371760 6.088309 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822066 0.000000 39 H 3.174313 4.711904 2.413978 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410176 7.181036 4.505611 5.348147 4.682226 43 H 6.816208 5.593050 6.662767 8.345203 9.357189 44 H 7.267650 8.338407 3.663387 4.659119 7.148418 45 H 8.007962 6.736544 7.464795 9.317942 11.190513 46 H 5.532280 4.920619 4.403323 6.025968 9.500962 47 H 9.741778 8.530457 8.831886 10.759928 13.294370 48 H 7.851348 7.200002 6.471307 8.093516 11.928967 41 42 43 44 45 41 H 0.000000 42 H 6.227500 0.000000 43 H 10.484703 7.616181 0.000000 44 H 5.801618 4.167719 9.289884 0.000000 45 H 11.662319 9.219425 2.255160 10.080955 0.000000 46 H 8.488818 8.010574 4.795825 7.443549 4.298394 47 H 13.211278 11.115157 4.702440 11.253986 2.452106 48 H 10.531203 10.157130 6.345175 8.983138 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710529676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2612 2126. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000036 -0.000001615 -0.000001122 2 9 0.000000003 -0.000000378 -0.000000418 3 9 -0.000000378 0.000001981 -0.000000060 4 8 -0.000000099 0.000000930 0.000000328 5 7 0.000000346 -0.000000142 0.000001237 6 7 -0.000000074 -0.000000437 -0.000000665 7 7 0.000000585 0.000000532 0.000001839 8 7 0.000000788 0.000000189 0.000002569 9 7 0.000000128 -0.000000550 0.000000049 10 6 -0.000000091 0.000000379 0.000000052 11 6 -0.000000193 0.000000012 -0.000000751 12 6 0.000000216 -0.000000426 0.000000512 13 6 -0.000000136 0.000000769 0.000000051 14 6 -0.000000463 0.000000669 -0.000001295 15 6 -0.000000161 -0.000000608 -0.000000768 16 6 -0.000000137 0.000000384 -0.000000191 17 6 -0.000000261 0.000001578 0.000000186 18 6 0.000000018 -0.000001085 -0.000000713 19 6 -0.000000211 0.000000785 -0.000000263 20 6 -0.000000331 0.000001980 0.000000175 21 6 0.000000465 -0.000000357 0.000001747 22 6 0.000000068 -0.000001691 -0.000000909 23 6 -0.000000311 0.000001576 -0.000000049 24 6 0.000000024 -0.000000943 -0.000000563 25 6 0.000000372 0.000000296 0.000002282 26 6 0.000000103 -0.000001588 -0.000000685 27 6 -0.000000021 -0.000000216 -0.000000279 28 6 0.000000150 -0.000001454 -0.000000535 29 6 0.000000005 -0.000000128 -0.000000119 30 6 0.000000076 -0.000000751 -0.000000235 31 6 0.000000049 -0.000000641 -0.000000046 32 1 -0.000000217 -0.000000324 -0.000001022 33 1 0.000000302 -0.000000659 0.000000624 34 1 0.000000239 -0.000000850 0.000000368 35 1 -0.000000500 0.000001001 -0.000001083 36 1 -0.000000565 0.000001081 -0.000001345 37 1 -0.000000611 0.000000446 -0.000001913 38 1 0.000000096 0.000000853 0.000000890 39 1 -0.000000247 0.000001873 0.000000367 40 1 -0.000000193 0.000000466 -0.000000412 41 1 -0.000000394 0.000002615 0.000000334 42 1 0.000000553 -0.000000790 0.000001550 43 1 0.000000160 -0.000002327 -0.000001019 44 1 0.000000614 0.000000948 0.000002885 45 1 0.000000159 -0.000002137 -0.000000865 46 1 -0.000000100 0.000000258 -0.000000205 47 1 0.000000202 -0.000001960 -0.000000602 48 1 -0.000000062 0.000000455 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002885 RMS 0.000000896 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 0.000000034 Search for a local minimum. Step number 172 out of a maximum of 288 All quantities 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= 3.96D-11 DEPred=-1.52D-11 R=-2.61D+00 Trust test=-2.61D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.37370684D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 -0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.199021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595300 2.560095 2 9 0 -3.572667 -1.272264 1.666709 3 9 0 -6.950205 -1.307317 -1.571078 4 8 0 -0.926175 0.488297 -1.189487 5 7 0 -2.337248 2.045228 0.855975 6 7 0 1.552299 -0.731095 0.280552 7 7 0 -2.056191 2.825217 -0.211335 8 7 0 -3.813792 3.660734 0.926675 9 7 0 8.536342 1.812196 -1.368964 10 6 0 -1.598769 -0.113587 -0.111400 11 6 0 -0.842049 -1.436830 0.230527 12 6 0 -1.565814 0.843140 1.104101 13 6 0 -3.049142 -0.441381 -0.492668 14 6 0 -0.675951 -2.318590 -1.010150 15 6 0 0.497082 -1.198520 0.876664 16 6 0 -3.964458 -0.998948 0.401757 17 6 0 -3.519976 -0.193041 -1.784363 18 6 0 2.634597 -0.650794 1.128933 19 6 0 -5.275867 -1.299033 0.071118 20 6 0 -4.827797 -0.476983 -2.166573 21 6 0 -3.386778 2.555505 1.518556 22 6 0 2.388948 -1.078346 2.411132 23 6 0 -5.685239 -1.026158 -1.225830 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971909 3.777369 -0.126779 26 6 0 5.071600 -0.109647 1.399203 27 6 0 3.974884 0.359385 -0.700584 28 6 0 6.261741 0.388745 0.895850 29 6 0 5.160123 0.859846 -1.215763 30 6 0 6.313202 0.878168 -0.418291 31 6 0 7.538599 1.392805 -0.942212 32 1 0 -1.464039 -1.965965 0.958892 33 1 0 -0.528806 1.131597 1.293863 34 1 0 -1.974406 0.369029 1.996213 35 1 0 -0.042105 -1.822154 -1.746426 36 1 0 -1.646866 -2.529385 -1.465651 37 1 0 -0.212385 -3.269213 -0.733927 38 1 0 -1.187109 1.430093 -1.201671 39 1 0 -2.826933 0.228622 -2.503489 40 1 0 -5.949624 -1.729872 0.802054 41 1 0 -5.179903 -0.279685 -3.172799 42 1 0 -3.793321 2.101902 2.411758 43 1 0 3.058308 -1.114281 3.258707 44 1 0 -3.024281 4.579917 -0.849822 45 1 0 5.054317 -0.489600 2.415239 46 1 0 3.078629 0.343112 -1.310273 47 1 0 7.153819 0.399588 1.512878 48 1 0 5.198829 1.237906 -2.231894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439092 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076673 3.631708 6.197541 2.932418 0.000000 6 N 2.562273 5.336626 8.720845 3.129020 4.813280 7 N 5.930675 4.755639 6.548138 2.773970 1.351490 8 N 7.158651 4.994022 6.384152 4.783391 2.189757 9 N 9.352238 12.859133 15.798903 9.556367 11.101334 10 C 3.861741 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673144 2.969667 6.385352 2.407404 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916892 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231482 1.352149 3.591915 3.738331 3.481542 17 C 6.260151 3.616268 3.612973 2.746981 3.657879 18 C 2.537916 6.261435 9.979455 4.399056 5.662357 19 C 6.538938 2.333992 2.345268 4.868624 4.520571 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961498 3.835143 6.096331 4.202548 1.341979 22 C 1.712090 6.011042 10.155304 5.138956 5.874705 23 C 7.499628 3.590308 1.341039 4.994356 4.997636 24 C 3.978994 7.641535 11.139099 5.197339 6.619295 25 C 7.073807 5.392245 6.615654 4.016512 2.090194 26 C 4.702538 8.726201 12.441092 6.559890 7.734961 27 C 4.976474 8.076626 11.085722 4.927071 6.716246 28 C 6.077493 10.003438 13.546877 7.484963 8.757177 29 C 6.294000 9.440136 12.307839 6.097685 7.868152 30 C 6.766619 10.329666 13.491599 7.290770 8.821342 31 C 8.191203 11.720465 14.751664 8.516553 10.059398 32 H 2.768309 2.329923 6.077218 3.305788 4.106429 33 H 3.272548 3.896493 7.442483 2.595913 2.072904 34 H 3.416595 2.314488 6.347778 3.355846 2.059476 35 H 4.387107 4.941330 6.929477 2.535734 5.195847 36 H 4.784286 3.885968 5.443342 3.114815 5.176260 37 H 3.821658 4.587194 7.067395 3.851741 5.940212 38 H 5.206637 4.606650 6.390865 0.977350 2.436210 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940888 2.570400 2.609880 5.841366 5.225280 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869979 3.462482 6.119777 4.877829 2.131624 43 H 2.446470 6.821236 11.114605 6.183106 6.698332 44 H 8.006792 6.393878 7.112848 4.610724 3.131517 45 H 4.433281 8.694695 12.675486 7.051001 7.968180 46 H 4.908833 7.464021 10.167077 4.009255 6.076311 47 H 6.775795 10.857084 14.537806 8.520384 9.655051 48 H 7.117699 9.921653 12.430361 6.258130 8.184080 6 7 8 9 10 6 N 0.000000 7 N 5.090236 0.000000 8 N 6.964235 2.254399 0.000000 9 N 7.613546 10.703647 12.696962 0.000000 10 C 3.234836 2.975869 4.497714 10.392813 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588743 2.428883 3.608839 10.445510 1.547208 13 C 4.674940 3.425750 4.407559 11.835115 1.535057 14 C 3.025086 5.385343 7.024931 10.102399 2.553700 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524586 4.317592 4.691575 12.934759 2.577534 17 C 5.502849 3.704992 4.720979 12.228995 2.548756 18 C 1.377523 5.990197 7.759633 6.865595 4.443917 19 C 6.854945 5.239803 5.241081 14.231328 3.867771 20 C 6.838027 4.733844 5.264702 13.582221 3.844791 21 C 6.060435 2.199029 1.324460 12.290283 3.602470 22 C 2.315154 6.471043 7.945846 7.773983 4.816202 23 C 7.398527 5.388161 5.486579 14.502762 4.332895 24 C 2.454675 6.708624 8.609472 5.395591 5.555434 25 C 6.400049 1.323738 1.353564 11.740731 4.126172 26 C 3.744737 7.874812 9.663811 4.833288 6.839280 27 C 2.832083 6.534031 8.614543 4.833662 5.624629 28 C 4.879701 8.737863 10.593547 3.511325 7.940687 29 C 4.217398 7.546307 9.641897 3.511309 6.917356 30 C 5.073885 8.595381 10.588089 2.592014 7.979790 31 C 6.468531 9.728617 11.726595 1.163399 9.297900 32 H 3.329166 4.967444 6.097714 10.940797 2.143590 33 H 2.971097 2.732558 4.162030 9.472633 2.161034 34 H 4.073256 3.303456 3.919512 11.130273 2.194551 35 H 2.800210 5.292552 7.171691 9.324201 2.831204 36 H 4.064201 5.514764 6.981144 11.070519 2.769908 37 H 3.253509 6.388646 7.984478 10.137269 3.502509 38 H 3.791051 1.918969 4.050319 9.732393 1.934193 39 H 5.277273 3.548284 4.951697 11.529045 2.710643 40 H 7.586064 6.077386 5.799650 15.069929 4.730403 41 H 7.579706 5.307378 5.847978 13.991610 4.714263 42 H 6.414325 3.228223 2.153102 12.899550 4.011331 43 H 3.359212 7.329321 8.687054 7.745222 5.835013 44 H 7.101385 2.103291 2.150387 11.898646 4.960477 45 H 4.108448 8.273224 9.903759 5.634089 7.126629 46 H 2.452413 5.808174 7.969694 5.652281 4.850147 47 H 5.845862 9.678888 11.457190 3.494545 8.916805 48 H 4.846290 7.696592 9.852613 3.494774 7.247783 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834032 5.829747 20 C 4.749061 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587001 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582795 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235291 6.573621 6.148193 26 C 6.172394 6.711941 8.344799 6.612015 4.731268 27 C 5.224576 5.847242 7.072581 5.375653 4.124304 28 C 7.364727 7.843498 9.450378 7.687266 5.979220 29 C 6.587301 7.114793 8.343147 6.648646 5.509907 30 C 7.548363 8.024824 9.455170 7.708295 6.310055 31 C 8.922858 9.347720 10.754840 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579913 34 H 2.767852 1.089768 2.829550 4.236449 3.133505 35 H 2.167193 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788217 3.750411 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931639 6.400640 5.626443 43 H 4.948404 5.464095 7.199067 5.798119 3.498729 44 H 6.490803 4.461888 5.034045 7.289016 6.983630 45 H 6.359036 6.879056 8.609547 6.922027 4.861910 46 H 4.573180 5.258334 6.231653 4.612115 3.718025 47 H 8.303659 8.740471 10.432155 8.663686 6.875381 48 H 7.050527 7.552820 8.594995 6.975268 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299014 6.832943 4.530033 4.985248 22 C 6.664057 7.300775 1.373746 8.017092 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274904 9.174915 25 C 4.906904 4.337294 7.253851 5.578283 5.069969 26 C 9.134336 9.162817 2.510949 10.499930 10.528426 27 C 8.129784 7.592936 2.482733 9.429861 8.963026 28 C 10.331746 10.158937 3.780363 11.689533 11.537148 29 C 9.451427 8.762192 3.762700 10.734371 10.121744 30 C 10.479807 9.985241 4.273612 11.801960 11.358467 31 C 11.825695 11.203401 5.702207 13.133293 12.566738 32 H 2.738178 3.859480 4.307831 3.970261 4.827056 33 H 4.139901 4.491908 3.634727 5.471532 5.748345 34 H 2.893779 4.122798 4.799492 4.169900 5.117262 35 H 4.547220 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011416 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699278 4.790502 7.109227 4.386672 5.355548 43 H 7.582527 8.339968 2.220425 8.924872 9.593251 44 H 5.794317 4.888784 7.956048 6.362375 5.527995 45 H 9.254829 9.552126 2.745107 10.623690 10.892628 46 H 7.371381 6.637305 2.671093 8.625688 7.994835 47 H 11.260843 11.187176 4.655543 12.627790 12.564468 48 H 9.793134 8.846776 4.630079 11.020852 10.172430 21 22 23 24 25 21 C 0.000000 22 C 6.881902 0.000000 23 C 5.063880 8.855660 0.000000 24 C 7.827619 2.538461 9.809947 0.000000 25 C 2.090980 7.665360 5.625295 7.948196 0.000000 26 C 8.869128 3.026384 11.110372 1.403718 9.062867 27 C 7.996349 3.776909 9.773106 1.403218 7.763363 28 C 9.908407 4.409871 12.216129 2.425840 9.888824 29 C 9.132430 4.958867 11.008133 2.426748 8.707915 30 C 10.032669 5.218559 12.175433 2.803578 9.731580 31 C 11.259268 6.623474 13.446253 4.232192 10.808416 32 H 4.945083 4.212170 4.845078 5.688501 6.036410 33 H 3.200938 3.826934 6.131359 4.664275 3.871316 34 H 2.646437 4.615832 5.108658 6.064874 4.137499 35 H 6.403971 4.873249 5.722726 4.902776 6.523931 36 H 6.147268 5.781242 4.315747 6.398495 6.582057 37 H 7.005554 4.632303 5.935098 5.352402 7.591964 38 H 3.674879 5.668579 5.125127 5.630429 3.138568 39 H 4.680241 7.284715 3.372950 7.430687 4.273567 40 H 5.044404 8.517358 2.162736 9.989482 6.329236 41 H 5.767357 9.439579 2.145524 9.847001 5.532916 42 H 1.081130 6.952296 5.157146 8.219129 3.150568 43 H 7.618044 1.080610 9.826925 2.948441 8.470731 44 H 3.136696 8.482499 6.216924 8.509216 1.081487 45 H 9.018248 2.729621 11.352680 2.165551 9.438707 46 H 7.395840 4.042902 8.870593 2.147512 7.057180 47 H 10.758820 5.069038 13.205101 3.408739 10.799456 48 H 9.461215 5.900690 11.162486 3.409931 8.811432 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737275 4.985715 6.842644 6.223824 7.057533 34 H 7.087436 6.531988 8.309351 7.839592 8.647168 35 H 6.243207 4.689254 7.183883 5.876896 7.031757 36 H 7.694173 6.366663 8.754327 7.608182 8.721872 37 H 6.515642 5.540854 7.612565 6.793021 7.738455 38 H 6.950308 5.295628 7.808288 6.372812 7.561281 39 H 8.816590 7.037918 9.704903 8.114786 9.397448 40 H 11.155675 10.252745 12.394143 11.584676 12.596349 41 H 11.226105 9.504230 12.161905 10.585116 11.875159 42 H 9.192554 8.547986 10.311992 9.739907 10.566386 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622547 8.174563 10.336513 8.997628 10.053744 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252962 0.000000 34 H 10.008982 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526875 1.776025 37 H 9.047406 2.476030 4.855840 4.878031 1.774296 38 H 8.729644 4.034592 2.598106 3.460081 3.490688 39 H 10.546903 4.319927 4.529529 4.581903 3.540352 40 H 13.954416 4.494531 6.149402 4.651210 6.434442 41 H 13.020485 5.807069 6.601173 6.116758 5.550741 42 H 11.839103 4.907537 3.584444 2.546366 6.838153 43 H 6.633717 5.144526 4.666044 5.396509 5.930009 44 H 11.033615 6.968096 4.765888 5.189771 7.119255 45 H 4.581221 6.840290 5.920897 7.093361 6.713321 46 H 4.596591 5.578242 4.518498 6.038765 3.823296 47 H 2.676191 8.953783 7.720527 9.141064 8.206127 48 H 2.676153 8.052311 6.726668 8.371806 6.088271 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174314 4.711906 2.413977 0.000000 40 H 4.929040 6.135528 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410179 7.181038 4.505612 5.348152 4.682230 43 H 6.816212 5.593058 6.662761 8.345200 9.357186 44 H 7.267647 8.338406 3.663385 4.659112 7.148410 45 H 8.007989 6.736590 7.464761 9.317931 11.190503 46 H 5.532241 4.920553 4.403390 6.025989 9.500976 47 H 9.741795 8.530486 8.831862 10.759919 13.294363 48 H 7.851315 7.199949 6.471360 8.093533 11.928979 41 42 43 44 45 41 H 0.000000 42 H 6.227506 0.000000 43 H 10.484701 7.616166 0.000000 44 H 5.801608 4.167719 9.289876 0.000000 45 H 11.662311 9.219360 2.255153 10.080891 0.000000 46 H 8.488830 8.010653 4.795830 7.443658 4.298394 47 H 13.211271 11.115113 4.702438 11.253943 2.452105 48 H 10.531214 10.157202 6.345180 8.983245 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710415890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 846. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3400 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3370 687. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001542 -0.000000976 2 9 -0.000000072 -0.000000406 -0.000000419 3 9 -0.000000408 0.000001967 -0.000000073 4 8 -0.000000039 0.000000761 0.000000288 5 7 0.000000565 -0.000000035 0.000001225 6 7 0.000000020 -0.000000312 -0.000000681 7 7 0.000000065 0.000000224 0.000002018 8 7 0.000000412 0.000000220 0.000002187 9 7 0.000000210 -0.000000492 0.000000021 10 6 -0.000000010 0.000000280 0.000000047 11 6 -0.000000270 -0.000000011 -0.000000856 12 6 0.000000129 -0.000000169 0.000000673 13 6 -0.000000165 0.000000709 -0.000000037 14 6 -0.000000513 0.000000680 -0.000001326 15 6 -0.000000176 -0.000000597 -0.000000771 16 6 -0.000000099 0.000000390 -0.000000214 17 6 -0.000000225 0.000001550 0.000000219 18 6 0.000000015 -0.000001057 -0.000000588 19 6 -0.000000211 0.000000773 -0.000000215 20 6 -0.000000311 0.000001987 0.000000195 21 6 0.000000837 -0.000000620 0.000001785 22 6 0.000000072 -0.000001763 -0.000001057 23 6 -0.000000291 0.000001598 -0.000000058 24 6 -0.000000028 -0.000000977 -0.000000576 25 6 0.000000813 0.000000706 0.000002443 26 6 0.000000142 -0.000001585 -0.000000683 27 6 -0.000000013 -0.000000202 -0.000000273 28 6 0.000000165 -0.000001480 -0.000000589 29 6 0.000000027 -0.000000074 -0.000000083 30 6 0.000000175 -0.000000696 -0.000000267 31 6 -0.000000165 -0.000000757 0.000000027 32 1 -0.000000224 -0.000000321 -0.000001029 33 1 0.000000291 -0.000000685 0.000000650 34 1 0.000000280 -0.000000834 0.000000347 35 1 -0.000000462 0.000001019 -0.000001127 36 1 -0.000000573 0.000001104 -0.000001318 37 1 -0.000000592 0.000000450 -0.000001894 38 1 0.000000077 0.000000856 0.000000859 39 1 -0.000000256 0.000001856 0.000000379 40 1 -0.000000211 0.000000465 -0.000000412 41 1 -0.000000405 0.000002611 0.000000333 42 1 0.000000521 -0.000000793 0.000001608 43 1 0.000000130 -0.000002343 -0.000001063 44 1 0.000000573 0.000000972 0.000002872 45 1 0.000000174 -0.000002196 -0.000000894 46 1 -0.000000107 0.000000291 -0.000000192 47 1 0.000000182 -0.000002000 -0.000000613 48 1 -0.000000076 0.000000478 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002872 RMS 0.000000900 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 0.000000056 Search for a local minimum. Step number 173 out of a maximum of 288 All quantities 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= -3.55D-11 DEPred=-1.20D-11 R= 2.96D+00 Trust test= 2.96D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-5.50366986D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 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2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 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0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 0.00000 0.00000 0.00000 0.00000 2.07414 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 -0.00000 -0.00000 2.09851 A77 2.09331 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0.00000 0.00000 0.00001 0.00001 0.00980 D103 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00348 D104 -3.13266 0.00000 0.00000 0.00001 0.00001 -3.13264 D105 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D106 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D108 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 -0.00001 -0.00001 3.13437 D112 -0.00453 -0.00000 0.00000 -0.00001 -0.00001 -0.00454 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000390 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-3.298736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763584 -1.595309 2.560103 2 9 0 -3.572669 -1.272244 1.666723 3 9 0 -6.950209 -1.307328 -1.571061 4 8 0 -0.926173 0.488273 -1.189498 5 7 0 -2.337236 2.045238 0.855946 6 7 0 1.552294 -0.731092 0.280562 7 7 0 -2.056171 2.825214 -0.211371 8 7 0 -3.813774 3.660750 0.926622 9 7 0 8.536324 1.812239 -1.368949 10 6 0 -1.598767 -0.113594 -0.111401 11 6 0 -0.842052 -1.436834 0.230541 12 6 0 -1.565809 0.843148 1.104087 13 6 0 -3.049143 -0.441389 -0.492665 14 6 0 -0.675956 -2.318610 -1.010126 15 6 0 0.497080 -1.198522 0.876675 16 6 0 -3.964460 -0.998942 0.401768 17 6 0 -3.519976 -0.193064 -1.784362 18 6 0 2.634596 -0.650798 1.128939 19 6 0 -5.275870 -1.299028 0.071134 20 6 0 -4.827798 -0.477007 -2.166568 21 6 0 -3.386767 2.555525 1.518517 22 6 0 2.388952 -1.078357 2.411136 23 6 0 -5.685242 -1.026168 -1.225817 24 6 0 3.909274 -0.131162 0.612463 25 6 0 -2.971884 3.777372 -0.126828 26 6 0 5.071623 -0.109748 1.399170 27 6 0 3.974850 0.359494 -0.700540 28 6 0 6.261762 0.388655 0.895819 29 6 0 5.160085 0.859967 -1.215716 30 6 0 6.313191 0.878189 -0.418281 31 6 0 7.538584 1.392838 -0.942199 32 1 0 -1.464044 -1.965960 0.958912 33 1 0 -0.528799 1.131602 1.293847 34 1 0 -1.974403 0.369050 1.996205 35 1 0 -0.042110 -1.822184 -1.746408 36 1 0 -1.646872 -2.529408 -1.465624 37 1 0 -0.212393 -3.269230 -0.733892 38 1 0 -1.187101 1.430070 -1.201693 39 1 0 -2.826933 0.228588 -2.503493 40 1 0 -5.949627 -1.729857 0.802076 41 1 0 -5.179905 -0.279721 -3.172796 42 1 0 -3.793317 2.101933 2.411721 43 1 0 3.058315 -1.114290 3.258709 44 1 0 -3.024249 4.579913 -0.849879 45 1 0 5.054366 -0.489795 2.415171 46 1 0 3.078574 0.343297 -1.310200 47 1 0 7.153861 0.399418 1.512817 48 1 0 5.198767 1.238113 -2.231816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439098 0.000000 3 F 8.755116 4.678916 0.000000 4 O 4.610434 4.273332 6.297522 0.000000 5 N 5.076694 3.631713 6.197546 2.932419 0.000000 6 N 2.562273 5.336622 8.720843 3.129014 4.813265 7 N 5.930693 4.755646 6.548150 2.773972 1.351490 8 N 7.158675 4.994028 6.384155 4.783389 2.189758 9 N 9.352236 12.859124 15.798900 9.556356 11.101295 10 C 3.861751 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673163 2.969669 6.385353 2.407406 1.449722 13 C 5.018746 2.372205 4.138974 2.420093 2.916998 14 C 3.916883 4.080606 6.379936 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231488 1.352149 3.591915 3.738332 3.481547 17 C 6.260157 3.616268 3.612973 2.746980 3.657882 18 C 2.537916 6.261434 9.979455 4.399058 5.662354 19 C 6.538942 2.333991 2.345268 4.868624 4.520577 20 C 7.406455 4.111189 2.355565 4.136316 4.658349 21 C 5.961522 3.835146 6.096331 4.202547 1.341979 22 C 1.712090 6.011046 10.155306 5.138964 5.874718 23 C 7.499632 3.590307 1.341039 4.994355 4.997641 24 C 3.978994 7.641531 11.139098 5.197337 6.619281 25 C 7.073828 5.392254 6.615667 4.016513 2.090195 26 C 4.702538 8.726212 12.441098 6.559908 7.735002 27 C 4.976472 8.076605 11.085712 4.927037 6.716161 28 C 6.077492 10.003445 13.546882 7.484977 8.757204 29 C 6.293998 9.440116 12.307829 6.097654 7.868067 30 C 6.766617 10.329659 13.491596 7.290762 8.821312 31 C 8.191201 11.720456 14.751660 8.516543 10.059363 32 H 2.768307 2.329923 6.077217 3.305787 4.106431 33 H 3.272569 3.896493 7.442485 2.595916 2.072904 34 H 3.416616 2.314489 6.347777 3.355846 2.059477 35 H 4.387101 4.941331 6.929478 2.535731 5.195845 36 H 4.784278 3.885969 5.443343 3.114812 5.176261 37 H 3.821642 4.587195 7.067395 3.851739 5.940212 38 H 5.206650 4.606653 6.390867 0.977350 2.436210 39 H 6.469809 4.494366 4.497763 2.325276 3.850436 40 H 6.940891 2.570399 2.609880 5.841366 5.225286 41 H 8.361936 5.195118 2.599135 4.755788 5.451326 42 H 5.870006 3.462482 6.119770 4.877826 2.131624 43 H 2.446471 6.821240 11.114607 6.183114 6.698347 44 H 8.006811 6.393887 7.112866 4.610724 3.131518 45 H 4.433281 8.694719 12.675497 7.051036 7.968272 46 H 4.908831 7.463986 10.167060 4.009188 6.076166 47 H 6.775794 10.857099 14.537816 8.520408 9.655109 48 H 7.117698 9.921623 12.430345 6.258081 8.183952 6 7 8 9 10 6 N 0.000000 7 N 5.090220 0.000000 8 N 6.964220 2.254399 0.000000 9 N 7.613547 10.703600 12.696912 0.000000 10 C 3.234830 2.975871 4.497713 10.392802 0.000000 11 C 2.496691 4.453586 5.941467 10.053297 1.562212 12 C 3.588731 2.428883 3.608840 10.445483 1.547209 13 C 4.674936 3.425758 4.407559 11.835107 1.535057 14 C 3.025092 5.385344 7.024929 10.102414 2.553699 15 C 1.298968 4.888086 6.496035 8.873385 2.558503 16 C 5.524582 4.317601 4.691578 12.934751 2.577535 17 C 5.502846 3.705001 4.720978 12.228990 2.548756 18 C 1.377523 5.990191 7.759630 6.865594 4.443917 19 C 6.854942 5.239813 5.241086 14.231322 3.867771 20 C 6.838025 4.733854 5.264703 13.582217 3.844791 21 C 6.060422 2.199029 1.324461 12.290241 3.602468 22 C 2.315154 6.471053 7.945862 7.773981 4.816209 23 C 7.398525 5.388172 5.486582 14.502757 4.332896 24 C 2.454675 6.708606 8.609458 5.395591 5.555430 25 C 6.400032 1.323738 1.353564 11.740676 4.126174 26 C 3.744734 7.874853 9.663863 4.833288 6.839295 27 C 2.832087 6.533933 8.614442 4.833661 5.624599 28 C 4.879699 8.737889 10.593582 3.511325 7.940697 29 C 4.217401 7.546209 9.641792 3.511309 6.917328 30 C 5.073885 8.595345 10.588052 2.592014 7.979781 31 C 6.468531 9.728574 11.726549 1.163399 9.297890 32 H 3.329167 4.967447 6.097716 10.940799 2.143590 33 H 2.971082 2.732557 4.162031 9.472603 2.161034 34 H 4.073247 3.303456 3.919513 11.130249 2.194551 35 H 2.800216 5.292551 7.171688 9.324217 2.831203 36 H 4.064205 5.514767 6.981143 11.070534 2.769908 37 H 3.253518 6.388646 7.984477 10.137291 3.502508 38 H 3.791041 1.918971 4.050317 9.732370 1.934194 39 H 5.277270 3.548291 4.951695 11.529040 2.710643 40 H 7.586061 6.077396 5.799657 15.069923 4.730404 41 H 7.579704 5.307388 5.847978 13.991608 4.714263 42 H 6.414315 3.228223 2.153102 12.899513 4.011329 43 H 3.359212 7.329333 8.687073 7.745217 5.835020 44 H 7.101367 2.103291 2.150387 11.898584 4.960479 45 H 4.108441 8.273315 9.903873 5.634089 7.126660 46 H 2.452421 5.808007 7.969525 5.652280 4.850092 47 H 5.845859 9.678947 11.457266 3.494545 8.916825 48 H 4.846295 7.696442 9.852452 3.494774 7.247741 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406866 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439586 22 C 3.914446 4.587013 6.197634 4.757827 2.438891 23 C 5.074063 5.088470 2.797945 5.177825 6.532326 24 C 4.942240 5.582786 7.052454 5.333109 3.584987 25 C 5.643745 3.478775 4.235299 6.573621 6.148191 26 C 6.172391 6.711973 8.344811 6.611993 4.731266 27 C 5.224581 5.847179 7.072560 5.375693 4.124307 28 C 7.364725 7.843519 9.450386 7.687252 5.979218 29 C 6.587306 7.114732 8.343126 6.648684 5.509909 30 C 7.548364 8.024803 9.455164 7.708306 6.310055 31 C 8.922859 9.347696 10.754833 9.014329 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579910 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733547 3.788214 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092095 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396273 7.033532 42 H 5.098077 2.873367 3.931633 6.400639 5.626444 43 H 4.948404 5.464108 7.199072 5.798113 3.498729 44 H 6.490804 4.461888 5.034053 7.289017 6.983627 45 H 6.359028 6.879127 8.609571 6.921981 4.861905 46 H 4.573189 5.258225 6.231614 4.612190 3.718030 47 H 8.303655 8.740515 10.432172 8.663657 6.875378 48 H 7.050534 7.552730 8.594963 6.975326 6.140502 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299011 6.832942 4.530034 4.985245 22 C 6.664061 7.300780 1.373746 8.017094 8.567291 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274902 9.174914 25 C 4.906914 4.337302 7.253845 5.578295 5.069980 26 C 9.134346 9.162827 2.510948 10.499937 10.528434 27 C 8.129765 7.592919 2.482733 9.429846 8.963013 28 C 10.331753 10.158945 3.780362 11.689539 11.537154 29 C 9.451409 8.762175 3.762700 10.734356 10.121731 30 C 10.479800 9.985237 4.273611 11.801955 11.358464 31 C 11.825687 11.203396 5.702207 13.133287 12.566735 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491910 3.634723 5.471533 5.748346 34 H 2.893779 4.122798 4.799491 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565016 4.988873 36 H 3.346744 3.011414 5.347139 4.128570 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023047 2.901099 4.936317 5.078001 4.221682 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699274 4.790495 7.109228 4.386667 5.355540 43 H 7.582531 8.339973 2.220425 8.924875 9.593255 44 H 5.794328 4.888794 7.956041 6.362389 5.528010 45 H 9.254850 9.552145 2.745105 10.623707 10.892643 46 H 7.371348 6.637273 2.671094 8.625663 7.994811 47 H 11.260857 11.187191 4.655542 12.627802 12.564480 48 H 9.793105 8.846749 4.630079 11.020829 10.172409 21 22 23 24 25 21 C 0.000000 22 C 6.881918 0.000000 23 C 5.063880 8.855662 0.000000 24 C 7.827607 2.538460 9.809946 0.000000 25 C 2.090980 7.665373 5.625307 7.948178 0.000000 26 C 8.869177 3.026385 11.110379 1.403718 9.062913 27 C 7.996260 3.776906 9.773093 1.403218 7.763257 28 C 9.908440 4.409872 12.216135 2.425840 9.888854 29 C 9.132340 4.958864 11.008121 2.426748 8.707805 30 C 10.032638 5.218557 12.175430 2.803577 9.731538 31 C 11.259230 6.623472 13.446248 4.232192 10.808366 32 H 4.945084 4.212169 4.845076 5.688502 6.036413 33 H 3.200940 3.826947 6.131360 4.664263 3.871315 34 H 2.646437 4.615845 5.108658 6.064867 4.137499 35 H 6.403968 4.873244 5.722727 4.902780 6.523929 36 H 6.147266 5.781236 4.315747 6.398498 6.582060 37 H 7.005553 4.632291 5.935099 5.352408 7.591965 38 H 3.674877 5.668589 5.125129 5.630422 3.138569 39 H 4.680237 7.284720 3.372950 7.430686 4.273572 40 H 5.044407 8.517360 2.162736 9.989479 6.329249 41 H 5.767354 9.439582 2.145524 9.847001 5.532927 42 H 1.081130 6.952316 5.157139 8.219121 3.150569 43 H 7.618064 1.080610 9.826929 2.948439 8.470745 44 H 3.136696 8.482511 6.216940 8.509196 1.081487 45 H 9.018353 2.729625 11.352694 2.165551 9.438812 46 H 7.395690 4.042898 8.870571 2.147512 7.057003 47 H 10.758888 5.069039 13.205112 3.408739 10.799525 48 H 9.461077 5.900686 11.162466 3.409931 8.811263 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452757 1.428615 32 H 6.808399 6.143540 8.076897 7.522895 8.394715 33 H 5.737314 4.985638 6.842668 6.223753 7.057509 34 H 7.087467 6.531933 8.309371 7.839539 8.647149 35 H 6.243185 4.689299 7.183868 5.876938 7.031770 36 H 7.694152 6.366700 8.754313 7.608218 8.721883 37 H 6.515605 5.540916 7.612540 6.793081 7.738472 38 H 6.950336 5.295567 7.808307 6.372754 7.561263 39 H 8.816601 7.037900 9.704912 8.114769 9.397445 40 H 11.155682 10.252731 12.394148 11.584661 12.596344 41 H 11.226112 9.504220 12.161911 10.585105 11.875158 42 H 9.192604 8.547905 10.312026 9.739825 10.566360 43 H 2.918973 4.322931 4.254899 5.323120 5.299477 44 H 9.622593 8.174450 10.336542 8.997509 10.053697 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375609 3.252961 0.000000 34 H 10.008961 2.605517 1.778922 0.000000 35 H 8.273453 3.059628 4.266716 4.747886 0.000000 36 H 10.001529 2.495851 4.718873 4.526875 1.776026 37 H 9.047426 2.476030 4.855838 4.878032 1.774297 38 H 8.729623 4.034592 2.598108 3.460081 3.490684 39 H 10.546899 4.319925 4.529531 4.581902 3.540351 40 H 13.954410 4.494530 6.149403 4.651210 6.434443 41 H 13.020483 5.807067 6.601175 6.116757 5.550740 42 H 11.839070 4.907537 3.584447 2.546367 6.838150 43 H 6.633712 5.144525 4.666059 5.396524 5.930004 44 H 11.033559 6.968100 4.765887 5.189772 7.119253 45 H 4.581221 6.840279 5.920982 7.093430 6.713275 46 H 4.596591 5.578254 4.518366 6.038673 3.823383 47 H 2.676191 8.953777 7.720577 9.141105 8.206099 48 H 2.676153 8.052321 6.726564 8.371727 6.088335 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174312 4.711904 2.413979 0.000000 40 H 4.929041 6.135529 6.056556 4.951112 0.000000 41 H 4.523036 6.289801 4.769812 2.498563 4.300578 42 H 6.410176 7.181037 4.505610 5.348145 4.682226 43 H 6.816206 5.593046 6.662771 8.345205 9.357189 44 H 7.267651 8.338407 3.663386 4.659120 7.148425 45 H 8.007945 6.736513 7.464818 9.317951 11.190518 46 H 5.532308 4.920666 4.403276 6.025954 9.500952 47 H 9.741768 8.530439 8.831901 10.759934 13.294374 48 H 7.851371 7.200040 6.471269 8.093505 11.928958 41 42 43 44 45 41 H 0.000000 42 H 6.227498 0.000000 43 H 10.484705 7.616189 0.000000 44 H 5.801623 4.167719 9.289888 0.000000 45 H 11.662324 9.219466 2.255165 10.080997 0.000000 46 H 8.488810 8.010518 4.795822 7.443471 4.298394 47 H 13.211283 11.115183 4.702441 11.254013 2.452106 48 H 10.531197 10.157076 6.345172 8.983061 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743424 0.0623747 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711764326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1525. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2469 2095. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1525. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1485 494. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000002 -0.000001633 -0.000001195 2 9 0.000000016 -0.000000376 -0.000000402 3 9 -0.000000373 0.000001985 -0.000000060 4 8 -0.000000127 0.000000930 0.000000361 5 7 0.000000079 -0.000000113 0.000001421 6 7 -0.000000299 -0.000000534 -0.000000644 7 7 0.000000926 0.000000714 0.000001464 8 7 0.000000955 -0.000000136 0.000002886 9 7 0.000000039 -0.000000596 0.000000086 10 6 -0.000000120 0.000000360 0.000000026 11 6 -0.000000142 0.000000020 -0.000000695 12 6 0.000000361 -0.000000684 0.000000446 13 6 -0.000000110 0.000000823 0.000000072 14 6 -0.000000443 0.000000676 -0.000001301 15 6 -0.000000017 -0.000000558 -0.000000812 16 6 -0.000000155 0.000000394 -0.000000210 17 6 -0.000000233 0.000001587 0.000000208 18 6 -0.000000039 -0.000001066 -0.000000895 19 6 -0.000000210 0.000000786 -0.000000270 20 6 -0.000000341 0.000001984 0.000000148 21 6 0.000000140 -0.000000056 0.000001784 22 6 0.000000049 -0.000001723 -0.000000713 23 6 -0.000000332 0.000001555 -0.000000014 24 6 0.000000123 -0.000000918 -0.000000527 25 6 0.000000236 0.000000198 0.000002270 26 6 0.000000137 -0.000001589 -0.000000630 27 6 -0.000000054 -0.000000205 -0.000000359 28 6 0.000000112 -0.000001443 -0.000000534 29 6 0.000000049 -0.000000140 -0.000000117 30 6 0.000000066 -0.000000751 -0.000000251 31 6 0.000000189 -0.000000575 -0.000000099 32 1 -0.000000204 -0.000000319 -0.000001030 33 1 0.000000307 -0.000000617 0.000000622 34 1 0.000000218 -0.000000835 0.000000367 35 1 -0.000000527 0.000000978 -0.000001051 36 1 -0.000000551 0.000001073 -0.000001348 37 1 -0.000000622 0.000000457 -0.000001923 38 1 0.000000082 0.000000884 0.000000914 39 1 -0.000000244 0.000001882 0.000000354 40 1 -0.000000186 0.000000470 -0.000000419 41 1 -0.000000396 0.000002619 0.000000322 42 1 0.000000634 -0.000000742 0.000001410 43 1 0.000000210 -0.000002322 -0.000000963 44 1 0.000000637 0.000000949 0.000002865 45 1 0.000000141 -0.000002122 -0.000000861 46 1 -0.000000119 0.000000239 -0.000000203 47 1 0.000000213 -0.000001953 -0.000000580 48 1 -0.000000073 0.000000442 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002886 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000485 RMS 0.000000077 Search for a local minimum. Step number 174 out of a maximum of 288 All quantities 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= 1.82D-11 DEPred=-3.30D-11 R=-5.51D-01 Trust test=-5.51D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-9.57679746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45510 0.54490 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 -0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 -0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 -0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 -0.00000 0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 -0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 -0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 -0.00000 -0.00000 0.00000 -0.00000 2.04371 R43 2.61725 0.00000 -0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 -0.00000 0.00000 -0.00000 2.05015 R45 2.61893 0.00000 -0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 -0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 0.00000 1.95691 A7 1.79345 -0.00000 -0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 -0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 -0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 0.00000 1.93151 A12 1.91931 -0.00000 -0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 -0.00000 0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 -0.00000 0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 -0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 -0.00000 0.00000 1.89921 A20 1.87172 0.00000 -0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 0.00000 -0.00000 0.00000 -0.00000 1.94651 A22 1.89205 0.00000 -0.00000 0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 -0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 -0.00000 0.00000 1.89632 A25 1.94563 0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 -0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 -0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 -0.00000 0.00000 1.91991 A33 1.89927 -0.00000 -0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 -0.00000 0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 -0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 -0.00000 0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 -0.00000 0.00000 2.10868 A38 2.19254 -0.00000 -0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 -0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 -0.00000 -0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 -0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 0.00000 -0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 -0.00000 -0.00000 0.00000 -0.00000 2.00005 A46 2.07766 0.00000 -0.00000 0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 -0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 -0.00000 0.00000 -0.00000 2.11041 A50 2.12408 0.00000 0.00000 -0.00000 0.00000 2.12408 A51 2.06651 -0.00000 -0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 -0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 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2.11072 A73 2.07414 -0.00000 -0.00000 -0.00000 -0.00000 2.07413 A74 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A75 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A76 2.09851 -0.00000 0.00000 -0.00000 -0.00000 2.09851 A77 2.09331 -0.00000 -0.00000 0.00000 -0.00000 2.09331 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 0.00000 -0.00000 0.00000 -0.00000 2.09201 A82 2.09502 -0.00000 0.00000 -0.00000 0.00000 2.09502 A83 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D3 -0.00413 -0.00000 -0.00000 -0.00000 -0.00000 -0.00413 D4 3.13416 -0.00000 0.00000 -0.00000 0.00000 3.13417 D5 -2.80321 0.00000 -0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 -0.00000 -0.00000 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0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 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=-3.421052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595305 2.560098 2 9 0 -3.572668 -1.272254 1.666716 3 9 0 -6.950207 -1.307322 -1.571070 4 8 0 -0.926174 0.488286 -1.189492 5 7 0 -2.337243 2.045233 0.855962 6 7 0 1.552297 -0.731094 0.280556 7 7 0 -2.056183 2.825215 -0.211352 8 7 0 -3.813783 3.660741 0.926652 9 7 0 8.536334 1.812216 -1.368957 10 6 0 -1.598768 -0.113591 -0.111401 11 6 0 -0.842050 -1.436832 0.230533 12 6 0 -1.565811 0.843143 1.104094 13 6 0 -3.049143 -0.441385 -0.492667 14 6 0 -0.675953 -2.318599 -1.010139 15 6 0 0.497081 -1.198521 0.876669 16 6 0 -3.964459 -0.998945 0.401762 17 6 0 -3.519976 -0.193052 -1.784363 18 6 0 2.634597 -0.650796 1.128936 19 6 0 -5.275869 -1.299030 0.071126 20 6 0 -4.827798 -0.476994 -2.166571 21 6 0 -3.386772 2.555514 1.518539 22 6 0 2.388949 -1.078351 2.411134 23 6 0 -5.685241 -1.026162 -1.225824 24 6 0 3.909276 -0.131163 0.612461 25 6 0 -2.971899 3.777370 -0.126802 26 6 0 5.071610 -0.109693 1.399188 27 6 0 3.974869 0.359434 -0.700564 28 6 0 6.261750 0.388704 0.895836 29 6 0 5.160106 0.859901 -1.215741 30 6 0 6.313197 0.878178 -0.418286 31 6 0 7.538592 1.392820 -0.942206 32 1 0 -1.464041 -1.965963 0.958901 33 1 0 -0.528802 1.131599 1.293854 34 1 0 -1.974404 0.369039 1.996209 35 1 0 -0.042107 -1.822168 -1.746418 36 1 0 -1.646868 -2.529396 -1.465639 37 1 0 -0.212389 -3.269221 -0.733911 38 1 0 -1.187106 1.430082 -1.201682 39 1 0 -2.826933 0.228606 -2.503491 40 1 0 -5.949625 -1.729864 0.802065 41 1 0 -5.179905 -0.279701 -3.172797 42 1 0 -3.793317 2.101917 2.411743 43 1 0 3.058311 -1.114285 3.258708 44 1 0 -3.024268 4.579914 -0.849848 45 1 0 5.054339 -0.489688 2.415209 46 1 0 3.078605 0.343197 -1.310240 47 1 0 7.153838 0.399511 1.512851 48 1 0 5.198801 1.238000 -2.231858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610429 4.273331 6.297522 0.000000 5 N 5.076683 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336624 8.720845 3.129017 4.813273 7 N 5.930684 4.755641 6.548142 2.773971 1.351490 8 N 7.158662 4.994024 6.384153 4.783390 2.189757 9 N 9.352237 12.859128 15.798902 9.556362 11.101316 10 C 3.861746 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673152 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916888 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231485 1.352149 3.591915 3.738331 3.481544 17 C 6.260154 3.616268 3.612973 2.746980 3.657880 18 C 2.537916 6.261434 9.979455 4.399057 5.662355 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136316 4.658346 21 C 5.961508 3.835143 6.096331 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138960 5.874711 23 C 7.499629 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641533 11.139099 5.197338 6.619288 25 C 7.073817 5.392248 6.615658 4.016513 2.090194 26 C 4.702538 8.726206 12.441095 6.559898 7.734979 27 C 4.976473 8.076617 11.085718 4.927056 6.716207 28 C 6.077493 10.003441 13.546880 7.484970 8.757189 29 C 6.293999 9.440127 12.307835 6.097671 7.868113 30 C 6.766618 10.329662 13.491598 7.290766 8.821328 31 C 8.191202 11.720461 14.751662 8.516549 10.059382 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272558 3.896493 7.442484 2.595914 2.072904 34 H 3.416604 2.314488 6.347778 3.355846 2.059476 35 H 4.387104 4.941331 6.929478 2.535733 5.195846 36 H 4.784283 3.885969 5.443343 3.114813 5.176261 37 H 3.821650 4.587195 7.067395 3.851740 5.940212 38 H 5.206643 4.606651 6.390866 0.977350 2.436210 39 H 6.469806 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570399 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755788 5.451325 42 H 5.869990 3.462482 6.119776 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183110 6.698339 44 H 8.006801 6.393880 7.112854 4.610724 3.131517 45 H 4.433281 8.694705 12.675491 7.051017 7.968221 46 H 4.908832 7.464005 10.167070 4.009225 6.076245 47 H 6.775794 10.857090 14.537810 8.520395 9.655077 48 H 7.117698 9.921639 12.430354 6.258108 8.184021 6 7 8 9 10 6 N 0.000000 7 N 5.090229 0.000000 8 N 6.964228 2.254399 0.000000 9 N 7.613546 10.703627 12.696939 0.000000 10 C 3.234834 2.975869 4.497713 10.392808 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588737 2.428883 3.608839 10.445497 1.547208 13 C 4.674938 3.425753 4.407559 11.835111 1.535057 14 C 3.025089 5.385343 7.024930 10.102406 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524584 4.317595 4.691576 12.934755 2.577534 17 C 5.502848 3.704995 4.720979 12.228993 2.548756 18 C 1.377523 5.990195 7.759631 6.865595 4.443917 19 C 6.854944 5.239806 5.241083 14.231325 3.867771 20 C 6.838026 4.733847 5.264703 13.582219 3.844791 21 C 6.060429 2.199029 1.324460 12.290263 3.602469 22 C 2.315154 6.471048 7.945853 7.773982 4.816205 23 C 7.398526 5.388164 5.486580 14.502760 4.332895 24 C 2.454675 6.708616 8.609465 5.395591 5.555432 25 C 6.400042 1.323738 1.353564 11.740707 4.126173 26 C 3.744736 7.874831 9.663834 4.833288 6.839287 27 C 2.832085 6.533987 8.614497 4.833661 5.624615 28 C 4.879700 8.737875 10.593562 3.511325 7.940691 29 C 4.217400 7.546263 9.641849 3.511309 6.917343 30 C 5.073885 8.595365 10.588071 2.592014 7.979785 31 C 6.468531 9.728598 11.726573 1.163399 9.297895 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971090 2.732558 4.162030 9.472618 2.161034 34 H 4.073251 3.303456 3.919512 11.130261 2.194551 35 H 2.800213 5.292552 7.171690 9.324209 2.831203 36 H 4.064203 5.514765 6.981144 11.070526 2.769908 37 H 3.253513 6.388646 7.984478 10.137279 3.502509 38 H 3.791047 1.918969 4.050318 9.732383 1.934193 39 H 5.277272 3.548287 4.951697 11.529043 2.710643 40 H 7.586063 6.077389 5.799652 15.069926 4.730404 41 H 7.579706 5.307382 5.847979 13.991610 4.714263 42 H 6.414319 3.228223 2.153102 12.899531 4.011330 43 H 3.359212 7.329327 8.687062 7.745219 5.835016 44 H 7.101378 2.103291 2.150387 11.898619 4.960478 45 H 4.108445 8.273266 9.903810 5.634089 7.126643 46 H 2.452417 5.808099 7.969617 5.652280 4.850122 47 H 5.845860 9.678915 11.457223 3.494545 8.916814 48 H 4.846292 7.696524 9.852539 3.494774 7.247764 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587006 6.197631 4.757831 2.438891 23 C 5.074063 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582790 7.052455 5.333107 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711955 8.344805 6.612005 4.731267 27 C 5.224579 5.847213 7.072572 5.375672 4.124306 28 C 7.364726 7.843507 9.450382 7.687260 5.979219 29 C 6.587304 7.114765 8.343138 6.648664 5.509908 30 C 7.548364 8.024814 9.455167 7.708301 6.310055 31 C 8.922859 9.347708 10.754837 9.014322 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579911 34 H 2.767853 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626443 43 H 4.948404 5.464100 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359032 6.879088 8.609558 6.922006 4.861908 46 H 4.573184 5.258284 6.231635 4.612149 3.718027 47 H 8.303657 8.740490 10.432163 8.663673 6.875380 48 H 7.050530 7.552778 8.594981 6.975295 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770291 4.299014 6.832942 4.530034 4.985248 22 C 6.664059 7.300777 1.373746 8.017092 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806560 1.470228 9.274903 9.174915 25 C 4.906907 4.337297 7.253849 5.578287 5.069973 26 C 9.134341 9.162822 2.510949 10.499933 10.528429 27 C 8.129775 7.592929 2.482733 9.429854 8.963020 28 C 10.331749 10.158941 3.780362 11.689536 11.537151 29 C 9.451419 8.762184 3.762700 10.734364 10.121739 30 C 10.479804 9.985239 4.273612 11.801958 11.358466 31 C 11.825691 11.203399 5.702207 13.133290 12.566737 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748346 34 H 2.893780 4.122798 4.799491 4.169900 5.117262 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347139 4.128570 3.849931 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790501 7.109226 4.386671 5.355547 43 H 7.582529 8.339970 2.220425 8.924873 9.593253 44 H 5.794320 4.888788 7.956046 6.362380 5.528001 45 H 9.254838 9.552134 2.745106 10.623697 10.892635 46 H 7.371366 6.637290 2.671093 8.625677 7.994824 47 H 11.260849 11.187183 4.655543 12.627795 12.564474 48 H 9.793121 8.846764 4.630079 11.020842 10.172421 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 5.063881 8.855661 0.000000 24 C 7.827613 2.538461 9.809947 0.000000 25 C 2.090980 7.665366 5.625299 7.948188 0.000000 26 C 8.869149 3.026384 11.110375 1.403718 9.062888 27 C 7.996308 3.776907 9.773100 1.403218 7.763316 28 C 9.908421 4.409871 12.216132 2.425840 9.888838 29 C 9.132388 4.958866 11.008128 2.426748 8.707865 30 C 10.032654 5.218558 12.175432 2.803577 9.731561 31 C 11.259250 6.623473 13.446251 4.232192 10.808394 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826940 6.131359 4.664268 3.871316 34 H 2.646437 4.615837 5.108658 6.064870 4.137499 35 H 6.403970 4.873247 5.722727 4.902778 6.523930 36 H 6.147268 5.781239 4.315747 6.398497 6.582058 37 H 7.005554 4.632297 5.935099 5.352406 7.591964 38 H 3.674878 5.668584 5.125128 5.630426 3.138569 39 H 4.680241 7.284717 3.372950 7.430686 4.273569 40 H 5.044405 8.517359 2.162736 9.989481 6.329240 41 H 5.767357 9.439580 2.145524 9.847001 5.532920 42 H 1.081130 6.952303 5.157144 8.219124 3.150568 43 H 7.618052 1.080610 9.826927 2.948440 8.470738 44 H 3.136696 8.482505 6.216930 8.509208 1.081487 45 H 9.018294 2.729623 11.352686 2.165551 9.438755 46 H 7.395771 4.042900 8.870583 2.147512 7.057100 47 H 10.758849 5.069039 13.205106 3.408739 10.799488 48 H 9.461151 5.900688 11.162477 3.409931 8.811356 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452758 1.428615 32 H 6.808402 6.143537 8.076899 7.522892 8.394714 33 H 5.737292 4.985679 6.842654 6.223791 7.057521 34 H 7.087449 6.531962 8.309359 7.839567 8.647158 35 H 6.243198 4.689275 7.183877 5.876916 7.031763 36 H 7.694164 6.366680 8.754320 7.608199 8.721878 37 H 6.515626 5.540883 7.612554 6.793049 7.738463 38 H 6.950321 5.295601 7.808297 6.372786 7.561273 39 H 8.816595 7.037910 9.704908 8.114779 9.397447 40 H 11.155678 10.252739 12.394145 11.584669 12.596347 41 H 11.226108 9.504226 12.161908 10.585112 11.875159 42 H 9.192574 8.547948 10.312005 9.739868 10.566373 43 H 2.918971 4.322934 4.254899 5.323124 5.299479 44 H 9.622569 8.174513 10.336527 8.997575 10.053724 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375623 3.252962 0.000000 34 H 10.008971 2.605516 1.778923 0.000000 35 H 8.273446 3.059628 4.266717 4.747886 0.000000 36 H 10.001522 2.495852 4.718873 4.526875 1.776025 37 H 9.047415 2.476030 4.855839 4.878031 1.774296 38 H 8.729635 4.034592 2.598106 3.460081 3.490687 39 H 10.546901 4.319926 4.529530 4.581903 3.540352 40 H 13.954413 4.494530 6.149403 4.651211 6.434443 41 H 13.020485 5.807068 6.601174 6.116758 5.550741 42 H 11.839086 4.907537 3.584445 2.546366 6.838152 43 H 6.633715 5.144525 4.666051 5.396515 5.930007 44 H 11.033591 6.968098 4.765888 5.189772 7.119254 45 H 4.581220 6.840285 5.920935 7.093391 6.713300 46 H 4.596591 5.578248 4.518437 6.038722 3.823336 47 H 2.676191 8.953780 7.720549 9.141081 8.206115 48 H 2.676153 8.052316 6.726619 8.371769 6.088300 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410179 7.181038 4.505611 5.348151 4.682229 43 H 6.816209 5.593052 6.662766 8.345202 9.357187 44 H 7.267648 8.338407 3.663386 4.659116 7.148414 45 H 8.007969 6.736555 7.464787 9.317940 11.190509 46 H 5.532272 4.920605 4.403338 6.025974 9.500965 47 H 9.741783 8.530465 8.831880 10.759926 13.294367 48 H 7.851341 7.199991 6.471319 8.093521 11.928970 41 42 43 44 45 41 H 0.000000 42 H 6.227505 0.000000 43 H 10.484702 7.616174 0.000000 44 H 5.801614 4.167719 9.289882 0.000000 45 H 11.662317 9.219406 2.255159 10.080940 0.000000 46 H 8.488822 8.010590 4.795826 7.443574 4.298394 47 H 13.211277 11.115143 4.702440 11.253976 2.452106 48 H 10.531207 10.157144 6.345176 8.983162 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711358002 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 846. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3219 509. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001578 -0.000001057 2 9 -0.000000032 -0.000000394 -0.000000414 3 9 -0.000000375 0.000001978 -0.000000062 4 8 -0.000000053 0.000000828 0.000000297 5 7 0.000000509 -0.000000213 0.000001314 6 7 -0.000000050 -0.000000384 -0.000000645 7 7 0.000000344 0.000000428 0.000001835 8 7 0.000000696 0.000000157 0.000002293 9 7 0.000000123 -0.000000538 0.000000055 10 6 -0.000000016 0.000000314 0.000000040 11 6 -0.000000210 0.000000001 -0.000000786 12 6 0.000000201 -0.000000346 0.000000594 13 6 -0.000000132 0.000000751 0.000000027 14 6 -0.000000487 0.000000679 -0.000001309 15 6 -0.000000161 -0.000000593 -0.000000786 16 6 -0.000000152 0.000000368 -0.000000173 17 6 -0.000000274 0.000001565 0.000000153 18 6 0.000000040 -0.000001056 -0.000000672 19 6 -0.000000215 0.000000783 -0.000000255 20 6 -0.000000330 0.000001979 0.000000194 21 6 0.000000555 -0.000000344 0.000001735 22 6 0.000000081 -0.000001727 -0.000000989 23 6 -0.000000301 0.000001589 -0.000000055 24 6 -0.000000015 -0.000000965 -0.000000571 25 6 0.000000467 0.000000572 0.000002472 26 6 0.000000095 -0.000001597 -0.000000678 27 6 -0.000000040 -0.000000220 -0.000000255 28 6 0.000000144 -0.000001505 -0.000000474 29 6 -0.000000078 -0.000000108 -0.000000141 30 6 0.000000058 -0.000000751 -0.000000222 31 6 0.000000163 -0.000000608 -0.000000104 32 1 -0.000000228 -0.000000320 -0.000001028 33 1 0.000000301 -0.000000664 0.000000636 34 1 0.000000249 -0.000000841 0.000000367 35 1 -0.000000482 0.000001009 -0.000001106 36 1 -0.000000575 0.000001092 -0.000001334 37 1 -0.000000604 0.000000451 -0.000001906 38 1 0.000000074 0.000000868 0.000000877 39 1 -0.000000244 0.000001868 0.000000371 40 1 -0.000000199 0.000000467 -0.000000413 41 1 -0.000000395 0.000002613 0.000000337 42 1 0.000000548 -0.000000812 0.000001586 43 1 0.000000150 -0.000002335 -0.000001037 44 1 0.000000608 0.000000930 0.000002890 45 1 0.000000170 -0.000002168 -0.000000884 46 1 -0.000000095 0.000000278 -0.000000194 47 1 0.000000214 -0.000001979 -0.000000603 48 1 -0.000000060 0.000000478 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002890 RMS 0.000000896 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 0.000000020 Search for a local minimum. Step number 175 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -3.59D-11 DEPred=-3.42D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-5.35670961D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 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 0.000126 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.287301D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595309 2.560100 2 9 0 -3.572668 -1.272248 1.666720 3 9 0 -6.950209 -1.307324 -1.571063 4 8 0 -0.926173 0.488278 -1.189497 5 7 0 -2.337237 2.045235 0.855952 6 7 0 1.552295 -0.731094 0.280559 7 7 0 -2.056176 2.825214 -0.211364 8 7 0 -3.813775 3.660747 0.926634 9 7 0 8.536327 1.812233 -1.368951 10 6 0 -1.598767 -0.113594 -0.111402 11 6 0 -0.842051 -1.436834 0.230537 12 6 0 -1.565808 0.843146 1.104089 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675955 -2.318607 -1.010132 15 6 0 0.497080 -1.198523 0.876672 16 6 0 -3.964459 -0.998943 0.401766 17 6 0 -3.519977 -0.193059 -1.784362 18 6 0 2.634596 -0.650798 1.128937 19 6 0 -5.275870 -1.299028 0.071131 20 6 0 -4.827799 -0.477001 -2.166568 21 6 0 -3.386767 2.555522 1.518526 22 6 0 2.388950 -1.078356 2.411135 23 6 0 -5.685242 -1.026164 -1.225819 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971889 3.777371 -0.126818 26 6 0 5.071617 -0.109725 1.399178 27 6 0 3.974858 0.359469 -0.700550 28 6 0 6.261756 0.388677 0.895827 29 6 0 5.160093 0.859940 -1.215726 30 6 0 6.313193 0.878186 -0.418282 31 6 0 7.538587 1.392833 -0.942201 32 1 0 -1.464043 -1.965962 0.958906 33 1 0 -0.528799 1.131600 1.293849 34 1 0 -1.974402 0.369045 1.996206 35 1 0 -0.042109 -1.822179 -1.746413 36 1 0 -1.646871 -2.529404 -1.465631 37 1 0 -0.212392 -3.269228 -0.733900 38 1 0 -1.187103 1.430074 -1.201689 39 1 0 -2.826934 0.228595 -2.503493 40 1 0 -5.949626 -1.729858 0.802072 41 1 0 -5.179906 -0.279712 -3.172795 42 1 0 -3.793314 2.101928 2.411731 43 1 0 3.058313 -1.114289 3.258709 44 1 0 -3.024257 4.579912 -0.849868 45 1 0 5.054354 -0.489750 2.415187 46 1 0 3.078587 0.343255 -1.310217 47 1 0 7.153851 0.399459 1.512832 48 1 0 5.198781 1.238067 -2.231833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610433 4.273331 6.297522 0.000000 5 N 5.076689 3.631711 6.197545 2.932418 0.000000 6 N 2.562273 5.336623 8.720844 3.129015 4.813268 7 N 5.930689 4.755643 6.548145 2.773971 1.351490 8 N 7.158669 4.994026 6.384155 4.783390 2.189758 9 N 9.352237 12.859124 15.798901 9.556358 11.101301 10 C 3.861749 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673159 2.969668 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916885 4.080607 6.379937 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481545 17 C 6.260155 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261433 9.979455 4.399058 5.662353 19 C 6.538940 2.333992 2.345268 4.868624 4.520575 20 C 7.406454 4.111189 2.355565 4.136316 4.658347 21 C 5.961516 3.835145 6.096332 4.202547 1.341979 22 C 1.712090 6.011043 10.155305 5.138962 5.874714 23 C 7.499630 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641531 11.139098 5.197337 6.619282 25 C 7.073823 5.392250 6.615663 4.016512 2.090195 26 C 4.702538 8.726208 12.441096 6.559904 7.734990 27 C 4.976473 8.076609 11.085715 4.927044 6.716178 28 C 6.077492 10.003442 13.546881 7.484973 8.757195 29 C 6.293998 9.440119 12.307832 6.097661 7.868084 30 C 6.766618 10.329659 13.491597 7.290763 8.821316 31 C 8.191201 11.720457 14.751661 8.516545 10.059368 32 H 2.768307 2.329923 6.077217 3.305788 4.106430 33 H 3.272565 3.896493 7.442484 2.595915 2.072904 34 H 3.416611 2.314488 6.347777 3.355846 2.059477 35 H 4.387102 4.941331 6.929478 2.535732 5.195846 36 H 4.784280 3.885970 5.443343 3.114812 5.176261 37 H 3.821645 4.587195 7.067396 3.851740 5.940212 38 H 5.206648 4.606651 6.390866 0.977350 2.436210 39 H 6.469808 4.494366 4.497763 2.325277 3.850436 40 H 6.940889 2.570399 2.609880 5.841366 5.225284 41 H 8.361935 5.195118 2.599135 4.755788 5.451326 42 H 5.869999 3.462482 6.119774 4.877827 2.131624 43 H 2.446471 6.821238 11.114606 6.183112 6.698343 44 H 8.006808 6.393883 7.112860 4.610724 3.131517 45 H 4.433280 8.694712 12.675494 7.051028 7.968249 46 H 4.908832 7.463993 10.167064 4.009203 6.076197 47 H 6.775794 10.857094 14.537813 8.520402 9.655093 48 H 7.117698 9.921629 12.430349 6.258092 8.183979 6 7 8 9 10 6 N 0.000000 7 N 5.090223 0.000000 8 N 6.964223 2.254399 0.000000 9 N 7.613547 10.703609 12.696919 0.000000 10 C 3.234831 2.975870 4.497713 10.392804 0.000000 11 C 2.496691 4.453586 5.941467 10.053297 1.562213 12 C 3.588733 2.428883 3.608840 10.445487 1.547209 13 C 4.674937 3.425755 4.407560 11.835108 1.535057 14 C 3.025091 5.385343 7.024930 10.102412 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524583 4.317597 4.691578 12.934752 2.577534 17 C 5.502847 3.704998 4.720979 12.228991 2.548756 18 C 1.377523 5.990192 7.759629 6.865595 4.443917 19 C 6.854943 5.239809 5.241085 14.231323 3.867771 20 C 6.838026 4.733850 5.264704 13.582218 3.844791 21 C 6.060424 2.199029 1.324461 12.290247 3.602469 22 C 2.315154 6.471051 7.945857 7.773981 4.816207 23 C 7.398526 5.388168 5.486582 14.502758 4.332896 24 C 2.454675 6.708609 8.609458 5.395591 5.555430 25 C 6.400036 1.323738 1.353564 11.740686 4.126173 26 C 3.744735 7.874842 9.663848 4.833288 6.839291 27 C 2.832086 6.533954 8.614463 4.833662 5.624605 28 C 4.879699 8.737881 10.593570 3.511325 7.940694 29 C 4.217401 7.546230 9.641813 3.511309 6.917333 30 C 5.073885 8.595351 10.588056 2.592014 7.979782 31 C 6.468531 9.728581 11.726556 1.163399 9.297891 32 H 3.329167 4.967446 6.097716 10.940799 2.143590 33 H 2.971084 2.732558 4.162031 9.472606 2.161034 34 H 4.073248 3.303456 3.919513 11.130252 2.194551 35 H 2.800215 5.292551 7.171689 9.324215 2.831203 36 H 4.064205 5.514766 6.981144 11.070532 2.769908 37 H 3.253517 6.388646 7.984478 10.137289 3.502509 38 H 3.791043 1.918970 4.050317 9.732374 1.934193 39 H 5.277271 3.548288 4.951697 11.529041 2.710643 40 H 7.586062 6.077392 5.799655 15.069923 4.730404 41 H 7.579705 5.307384 5.847979 13.991609 4.714263 42 H 6.414315 3.228223 2.153102 12.899516 4.011330 43 H 3.359212 7.329330 8.687067 7.745218 5.835018 44 H 7.101371 2.103291 2.150387 11.898596 4.960478 45 H 4.108443 8.273293 9.903844 5.634089 7.126652 46 H 2.452419 5.808044 7.969562 5.652280 4.850104 47 H 5.845859 9.678932 11.457244 3.494545 8.916820 48 H 4.846294 7.696474 9.852485 3.494774 7.247750 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458238 5.914248 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834034 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587009 6.197632 4.757829 2.438891 23 C 5.074063 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582786 7.052454 5.333109 3.584987 25 C 5.643744 3.478775 4.235296 6.573621 6.148192 26 C 6.172391 6.711964 8.344808 6.611999 4.731267 27 C 5.224580 5.847191 7.072564 5.375685 4.124306 28 C 7.364725 7.843512 9.450384 7.687256 5.979219 29 C 6.587305 7.114744 8.343131 6.648676 5.509908 30 C 7.548364 8.024806 9.455165 7.708305 6.310055 31 C 8.922859 9.347699 10.754834 9.014327 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950884 40 H 5.147800 5.092094 3.427727 5.607345 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931636 6.400640 5.626443 43 H 4.948404 5.464104 7.199071 5.798115 3.498729 44 H 6.490804 4.461888 5.034050 7.289017 6.983628 45 H 6.359030 6.879109 8.609565 6.921992 4.861906 46 H 4.573187 5.258248 6.231623 4.612174 3.718029 47 H 8.303656 8.740502 10.432167 8.663665 6.875379 48 H 7.050533 7.552748 8.594970 6.975314 6.140502 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648121 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770292 4.299013 6.832940 4.530034 4.985247 22 C 6.664059 7.300779 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274902 9.174915 25 C 4.906910 4.337300 7.253846 5.578291 5.069976 26 C 9.134343 9.162825 2.510949 10.499935 10.528432 27 C 8.129769 7.592923 2.482733 9.429849 8.963016 28 C 10.331751 10.158943 3.780362 11.689537 11.537153 29 C 9.451412 8.762179 3.762700 10.734359 10.121734 30 C 10.479801 9.985238 4.273612 11.801956 11.358465 31 C 11.825688 11.203397 5.702207 13.133287 12.566736 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491909 3.634723 5.471532 5.748346 34 H 2.893779 4.122798 4.799490 4.169900 5.117261 35 H 4.547222 3.840708 4.099331 5.565016 4.988874 36 H 3.346745 3.011415 5.347140 4.128571 3.849931 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023046 2.901098 4.936318 5.078000 4.221681 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657949 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790499 7.109225 4.386670 5.355545 43 H 7.582530 8.339971 2.220425 8.924874 9.593254 44 H 5.794324 4.888791 7.956042 6.362384 5.528005 45 H 9.254844 9.552141 2.745105 10.623702 10.892639 46 H 7.371355 6.637280 2.671094 8.625668 7.994816 47 H 11.260853 11.187187 4.655543 12.627799 12.564477 48 H 9.793111 8.846756 4.630079 11.020834 10.172414 21 22 23 24 25 21 C 0.000000 22 C 6.881913 0.000000 23 C 5.063881 8.855661 0.000000 24 C 7.827607 2.538461 9.809946 0.000000 25 C 2.090980 7.665369 5.625303 7.948181 0.000000 26 C 8.869162 3.026385 11.110377 1.403718 9.062901 27 C 7.996278 3.776906 9.773096 1.403218 7.763280 28 C 9.908429 4.409872 12.216133 2.425840 9.888845 29 C 9.132357 4.958865 11.008124 2.426748 8.707828 30 C 10.032642 5.218557 12.175430 2.803577 9.731545 31 C 11.259235 6.623472 13.446249 4.232192 10.808375 32 H 4.945084 4.212170 4.845076 5.688502 6.036412 33 H 3.200939 3.826943 6.131360 4.664263 3.871316 34 H 2.646437 4.615840 5.108658 6.064866 4.137499 35 H 6.403970 4.873246 5.722727 4.902780 6.523930 36 H 6.147267 5.781238 4.315748 6.398498 6.582059 37 H 7.005554 4.632294 5.935099 5.352409 7.591964 38 H 3.674878 5.668587 5.125128 5.630423 3.138568 39 H 4.680239 7.284719 3.372950 7.430686 4.273571 40 H 5.044406 8.517359 2.162736 9.989479 6.329244 41 H 5.767356 9.439581 2.145524 9.847001 5.532923 42 H 1.081130 6.952309 5.157143 8.219119 3.150568 43 H 7.618057 1.080610 9.826927 2.948439 8.470742 44 H 3.136696 8.482508 6.216934 8.509200 1.081487 45 H 9.018325 2.729624 11.352690 2.165551 9.438786 46 H 7.395722 4.042899 8.870576 2.147512 7.057042 47 H 10.758868 5.069039 13.205109 3.408739 10.799507 48 H 9.461105 5.900687 11.162471 3.409931 8.811299 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808400 6.143539 8.076898 7.522894 8.394714 33 H 5.737303 4.985653 6.842660 6.223766 7.057511 34 H 7.087458 6.531943 8.309364 7.839548 8.647151 35 H 6.243191 4.689290 7.183873 5.876929 7.031768 36 H 7.694158 6.366692 8.754317 7.608211 8.721882 37 H 6.515615 5.540904 7.612547 6.793069 7.738470 38 H 6.950329 5.295581 7.808302 6.372767 7.561266 39 H 8.816598 7.037904 9.704910 8.114773 9.397446 40 H 11.155679 10.252733 12.394146 11.584664 12.596345 41 H 11.226111 9.504223 12.161910 10.585108 11.875159 42 H 9.192588 8.547920 10.312014 9.739840 10.566362 43 H 2.918972 4.322932 4.254899 5.323122 5.299478 44 H 9.622581 8.174475 10.336534 8.997535 10.053706 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375612 3.252961 0.000000 34 H 10.008963 2.605516 1.778923 0.000000 35 H 8.273452 3.059628 4.266716 4.747886 0.000000 36 H 10.001527 2.495852 4.718873 4.526875 1.776026 37 H 9.047424 2.476030 4.855838 4.878031 1.774296 38 H 8.729627 4.034592 2.598107 3.460081 3.490686 39 H 10.546900 4.319926 4.529530 4.581902 3.540352 40 H 13.954411 4.494530 6.149403 4.651210 6.434444 41 H 13.020484 5.807068 6.601175 6.116757 5.550741 42 H 11.839073 4.907538 3.584446 2.546366 6.838151 43 H 6.633713 5.144525 4.666054 5.396518 5.930005 44 H 11.033570 6.968098 4.765887 5.189772 7.119253 45 H 4.581221 6.840282 5.920960 7.093412 6.713286 46 H 4.596591 5.578252 4.518393 6.038692 3.823364 47 H 2.676191 8.953778 7.720563 9.141093 8.206106 48 H 2.676153 8.052319 6.726584 8.371742 6.088322 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174312 4.711905 2.413978 0.000000 40 H 4.929042 6.135530 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769812 2.498563 4.300578 42 H 6.410178 7.181038 4.505611 5.348149 4.682229 43 H 6.816208 5.593049 6.662769 8.345204 9.357187 44 H 7.267649 8.338407 3.663385 4.659118 7.148419 45 H 8.007956 6.736532 7.464804 9.317947 11.190513 46 H 5.532293 4.920642 4.403301 6.025963 9.500958 47 H 9.741775 8.530451 8.831891 10.759931 13.294370 48 H 7.851360 7.200021 6.471289 8.093511 11.928962 41 42 43 44 45 41 H 0.000000 42 H 6.227502 0.000000 43 H 10.484704 7.616180 0.000000 44 H 5.801618 4.167719 9.289885 0.000000 45 H 11.662321 9.219437 2.255162 10.080972 0.000000 46 H 8.488815 8.010546 4.795824 7.443513 4.298394 47 H 13.211280 11.115162 4.702441 11.253995 2.452106 48 H 10.531201 10.157101 6.345173 8.983101 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8712278660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3400 709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2600 196. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000004 -0.000001599 -0.000001093 2 9 -0.000000020 -0.000000389 -0.000000405 3 9 -0.000000394 0.000001977 -0.000000068 4 8 -0.000000091 0.000000845 0.000000342 5 7 0.000000187 -0.000000046 0.000001420 6 7 -0.000000194 -0.000000451 -0.000000652 7 7 0.000000620 0.000000535 0.000001602 8 7 0.000000729 -0.000000096 0.000002682 9 7 0.000000070 -0.000000573 0.000000076 10 6 -0.000000092 0.000000321 0.000000030 11 6 -0.000000203 0.000000008 -0.000000768 12 6 0.000000296 -0.000000512 0.000000537 13 6 -0.000000141 0.000000774 0.000000023 14 6 -0.000000473 0.000000679 -0.000001314 15 6 -0.000000037 -0.000000553 -0.000000814 16 6 -0.000000120 0.000000403 -0.000000243 17 6 -0.000000210 0.000001572 0.000000241 18 6 -0.000000041 -0.000001056 -0.000000810 19 6 -0.000000206 0.000000780 -0.000000242 20 6 -0.000000324 0.000001989 0.000000161 21 6 0.000000390 -0.000000249 0.000001798 22 6 0.000000058 -0.000001749 -0.000000823 23 6 -0.000000324 0.000001567 -0.000000021 24 6 0.000000097 -0.000000937 -0.000000531 25 6 0.000000512 0.000000410 0.000002321 26 6 0.000000120 -0.000001582 -0.000000658 27 6 -0.000000044 -0.000000217 -0.000000315 28 6 0.000000116 -0.000001471 -0.000000511 29 6 0.000000020 -0.000000117 -0.000000130 30 6 0.000000051 -0.000000752 -0.000000239 31 6 0.000000160 -0.000000599 -0.000000097 32 1 -0.000000213 -0.000000319 -0.000001030 33 1 0.000000298 -0.000000638 0.000000635 34 1 0.000000243 -0.000000825 0.000000353 35 1 -0.000000502 0.000000993 -0.000001081 36 1 -0.000000555 0.000001088 -0.000001333 37 1 -0.000000610 0.000000454 -0.000001912 38 1 0.000000079 0.000000883 0.000000890 39 1 -0.000000253 0.000001870 0.000000366 40 1 -0.000000197 0.000000467 -0.000000418 41 1 -0.000000403 0.000002617 0.000000321 42 1 0.000000609 -0.000000751 0.000001458 43 1 0.000000179 -0.000002332 -0.000001002 44 1 0.000000613 0.000000977 0.000002847 45 1 0.000000156 -0.000002141 -0.000000881 46 1 -0.000000112 0.000000254 -0.000000203 47 1 0.000000212 -0.000001960 -0.000000594 48 1 -0.000000063 0.000000452 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002847 RMS 0.000000896 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 0.000000037 Search for a local minimum. Step number 176 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -1.27D-11 DEPred=-3.29D-12 R= 3.87D+00 Trust test= 3.87D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.12262763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.00979 D103 0.00348 0.00000 0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 0.00000 -0.00001 -0.00001 -3.13265 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 0.00000 0.00000 0.00000 0.00000 3.13437 D112 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.238011D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595302 2.560095 2 9 0 -3.572667 -1.272259 1.666712 3 9 0 -6.950207 -1.307318 -1.571074 4 8 0 -0.926175 0.488293 -1.189490 5 7 0 -2.337246 2.045230 0.855970 6 7 0 1.552298 -0.731095 0.280553 7 7 0 -2.056190 2.825216 -0.211343 8 7 0 -3.813788 3.660736 0.926668 9 7 0 8.536339 1.812204 -1.368960 10 6 0 -1.598768 -0.113589 -0.111401 11 6 0 -0.842049 -1.436831 0.230528 12 6 0 -1.565812 0.843141 1.104097 13 6 0 -3.049143 -0.441382 -0.492668 14 6 0 -0.675952 -2.318594 -1.010147 15 6 0 0.497082 -1.198521 0.876665 16 6 0 -3.964458 -0.998946 0.401759 17 6 0 -3.519976 -0.193045 -1.784363 18 6 0 2.634597 -0.650795 1.128934 19 6 0 -5.275868 -1.299031 0.071122 20 6 0 -4.827798 -0.476987 -2.166572 21 6 0 -3.386774 2.555509 1.518551 22 6 0 2.388948 -1.078348 2.411132 23 6 0 -5.685240 -1.026159 -1.225827 24 6 0 3.909277 -0.131163 0.612459 25 6 0 -2.971907 3.777369 -0.126788 26 6 0 5.071603 -0.109664 1.399198 27 6 0 3.974879 0.359402 -0.700576 28 6 0 6.261744 0.388731 0.895846 29 6 0 5.160118 0.859866 -1.215754 30 6 0 6.313201 0.878171 -0.418289 31 6 0 7.538597 1.392810 -0.942208 32 1 0 -1.464040 -1.965965 0.958894 33 1 0 -0.528804 1.131598 1.293858 34 1 0 -1.974404 0.369032 1.996211 35 1 0 -0.042106 -1.822160 -1.746424 36 1 0 -1.646867 -2.529389 -1.465648 37 1 0 -0.212387 -3.269216 -0.733922 38 1 0 -1.187108 1.430089 -1.201676 39 1 0 -2.826934 0.228615 -2.503490 40 1 0 -5.949624 -1.729868 0.802059 41 1 0 -5.179905 -0.279691 -3.172798 42 1 0 -3.793316 2.101908 2.411755 43 1 0 3.058309 -1.114282 3.258707 44 1 0 -3.024279 4.579914 -0.849832 45 1 0 5.054324 -0.489631 2.415229 46 1 0 3.078621 0.343142 -1.310261 47 1 0 7.153825 0.399561 1.512869 48 1 0 5.198820 1.237940 -2.231880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439092 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610426 4.273330 6.297522 0.000000 5 N 5.076676 3.631708 6.197541 2.932419 0.000000 6 N 2.562273 5.336625 8.720845 3.129019 4.813277 7 N 5.930679 4.755638 6.548138 2.773970 1.351490 8 N 7.158654 4.994021 6.384152 4.783391 2.189757 9 N 9.352238 12.859131 15.798904 9.556365 11.101327 10 C 3.861743 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673146 2.969667 6.385352 2.407404 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916890 4.080606 6.379937 2.823719 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231482 1.352149 3.591915 3.738331 3.481542 17 C 6.260152 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261433 9.979455 4.399057 5.662356 19 C 6.538937 2.333992 2.345268 4.868624 4.520571 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961500 3.835142 6.096332 4.202549 1.341979 22 C 1.712090 6.011041 10.155304 5.138957 5.874706 23 C 7.499628 3.590308 1.341039 4.994355 4.997636 24 C 3.978994 7.641533 11.139099 5.197339 6.619292 25 C 7.073811 5.392244 6.615653 4.016513 2.090194 26 C 4.702538 8.726202 12.441093 6.559893 7.734967 27 C 4.976474 8.076622 11.085722 4.927066 6.716232 28 C 6.077493 10.003438 13.546879 7.484966 8.757181 29 C 6.293999 9.440132 12.307839 6.097681 7.868138 30 C 6.766618 10.329664 13.491599 7.290769 8.821337 31 C 8.191202 11.720463 14.751664 8.516552 10.059392 32 H 2.768308 2.329923 6.077218 3.305788 4.106429 33 H 3.272552 3.896493 7.442483 2.595913 2.072904 34 H 3.416597 2.314488 6.347778 3.355846 2.059476 35 H 4.387106 4.941331 6.929478 2.535734 5.195847 36 H 4.784285 3.885970 5.443343 3.114814 5.176260 37 H 3.821655 4.587195 7.067395 3.851741 5.940212 38 H 5.206640 4.606650 6.390865 0.977350 2.436210 39 H 6.469804 4.494366 4.497763 2.325277 3.850435 40 H 6.940887 2.570400 2.609880 5.841366 5.225279 41 H 8.361932 5.195118 2.599135 4.755789 5.451324 42 H 5.869981 3.462482 6.119779 4.877829 2.131624 43 H 2.446470 6.821235 11.114604 6.183107 6.698334 44 H 8.006796 6.393876 7.112848 4.610724 3.131517 45 H 4.433280 8.694697 12.675487 7.051007 7.968194 46 H 4.908832 7.464015 10.167076 4.009245 6.076288 47 H 6.775794 10.857085 14.537808 8.520389 9.655060 48 H 7.117699 9.921648 12.430360 6.258123 8.184059 6 7 8 9 10 6 N 0.000000 7 N 5.090235 0.000000 8 N 6.964232 2.254399 0.000000 9 N 7.613546 10.703641 12.696953 0.000000 10 C 3.234836 2.975868 4.497714 10.392812 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588740 2.428883 3.608839 10.445504 1.547208 13 C 4.674940 3.425750 4.407559 11.835114 1.535057 14 C 3.025087 5.385343 7.024931 10.102402 2.553700 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524585 4.317591 4.691574 12.934757 2.577534 17 C 5.502849 3.704992 4.720980 12.228995 2.548756 18 C 1.377523 5.990197 7.759631 6.865595 4.443917 19 C 6.854944 5.239802 5.241081 14.231327 3.867771 20 C 6.838027 4.733843 5.264704 13.582221 3.844791 21 C 6.060432 2.199030 1.324460 12.290275 3.602470 22 C 2.315154 6.471045 7.945847 7.773983 4.816203 23 C 7.398527 5.388160 5.486579 14.502762 4.332895 24 C 2.454675 6.708622 8.609469 5.395591 5.555433 25 C 6.400047 1.323738 1.353564 11.740724 4.126172 26 C 3.744737 7.874820 9.663818 4.833288 6.839282 27 C 2.832084 6.534017 8.614527 4.833662 5.624624 28 C 4.879701 8.737869 10.593551 3.511325 7.940688 29 C 4.217399 7.546293 9.641879 3.511309 6.917351 30 C 5.073885 8.595377 10.588082 2.592014 7.979788 31 C 6.468531 9.728611 11.726587 1.163399 9.297899 32 H 3.329166 4.967444 6.097714 10.940797 2.143590 33 H 2.971094 2.732559 4.162030 9.472626 2.161034 34 H 4.073253 3.303456 3.919512 11.130267 2.194551 35 H 2.800211 5.292552 7.171692 9.324205 2.831204 36 H 4.064202 5.514764 6.981145 11.070522 2.769908 37 H 3.253511 6.388646 7.984478 10.137273 3.502509 38 H 3.791051 1.918969 4.050319 9.732391 1.934193 39 H 5.277273 3.548284 4.951699 11.529045 2.710643 40 H 7.586063 6.077385 5.799650 15.069928 4.730403 41 H 7.579706 5.307378 5.847980 13.991612 4.714263 42 H 6.414322 3.228223 2.153102 12.899540 4.011332 43 H 3.359212 7.329324 8.687055 7.745221 5.835014 44 H 7.101384 2.103291 2.150387 11.898639 4.960477 45 H 4.108447 8.273240 9.903776 5.634089 7.126633 46 H 2.452414 5.808149 7.969667 5.652280 4.850138 47 H 5.845861 9.678899 11.457200 3.494545 8.916808 48 H 4.846291 7.696569 9.852587 3.494774 7.247776 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814345 4.491181 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458239 5.914249 4.279831 2.220949 19 C 4.438823 4.406864 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686861 6.175455 21 C 4.906465 2.533748 3.624963 6.123704 5.439586 22 C 3.914446 4.587002 6.197629 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582792 7.052456 5.333106 3.584987 25 C 5.643744 3.478775 4.235291 6.573621 6.148193 26 C 6.172394 6.711945 8.344801 6.612012 4.731268 27 C 5.224577 5.847231 7.072578 5.375660 4.124305 28 C 7.364727 7.843500 9.450379 7.687265 5.979220 29 C 6.587302 7.114782 8.343144 6.648653 5.509907 30 C 7.548364 8.024819 9.455169 7.708298 6.310055 31 C 8.922859 9.347714 10.754840 9.014319 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767852 1.089768 2.829550 4.236449 3.133504 35 H 2.167193 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766741 3.870757 2.131121 3.653091 4.950884 40 H 5.147800 5.092093 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931640 6.400641 5.626442 43 H 4.948404 5.464096 7.199068 5.798119 3.498729 44 H 6.490803 4.461888 5.034044 7.289016 6.983630 45 H 6.359035 6.879066 8.609551 6.922020 4.861909 46 H 4.573181 5.258316 6.231647 4.612128 3.718026 47 H 8.303658 8.740477 10.432158 8.663682 6.875381 48 H 7.050528 7.552805 8.594991 6.975278 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770291 4.299016 6.832941 4.530033 4.985249 22 C 6.664057 7.300776 1.373746 8.017091 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806561 1.470228 9.274904 9.174916 25 C 4.906903 4.337294 7.253851 5.578283 5.069969 26 C 9.134337 9.162819 2.510949 10.499930 10.528427 27 C 8.129781 7.592935 2.482733 9.429859 8.963025 28 C 10.331747 10.158939 3.780363 11.689534 11.537149 29 C 9.451424 8.762190 3.762700 10.734369 10.121743 30 C 10.479806 9.985241 4.273612 11.801959 11.358468 31 C 11.825694 11.203402 5.702207 13.133292 12.566739 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139901 4.491908 3.634725 5.471532 5.748345 34 H 2.893780 4.122799 4.799490 4.169900 5.117262 35 H 4.547222 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347139 4.128570 3.849932 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023044 2.901097 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699279 4.790504 7.109224 4.386674 5.355551 43 H 7.582527 8.339968 2.220425 8.924872 9.593252 44 H 5.794316 4.888784 7.956048 6.362374 5.527995 45 H 9.254831 9.552129 2.745106 10.623692 10.892630 46 H 7.371376 6.637301 2.671093 8.625685 7.994832 47 H 11.260845 11.187179 4.655543 12.627792 12.564470 48 H 9.793129 8.846773 4.630079 11.020849 10.172428 21 22 23 24 25 21 C 0.000000 22 C 6.881902 0.000000 23 C 5.063882 8.855660 0.000000 24 C 7.827615 2.538461 9.809947 0.000000 25 C 2.090980 7.665363 5.625294 7.948194 0.000000 26 C 8.869134 3.026384 11.110373 1.403718 9.062875 27 C 7.996334 3.776908 9.773105 1.403218 7.763348 28 C 9.908410 4.409871 12.216130 2.425840 9.888830 29 C 9.132415 4.958867 11.008132 2.426748 8.707899 30 C 10.032663 5.218558 12.175433 2.803578 9.731574 31 C 11.259260 6.623474 13.446253 4.232192 10.808410 32 H 4.945083 4.212170 4.845077 5.688501 6.036410 33 H 3.200938 3.826936 6.131359 4.664271 3.871316 34 H 2.646437 4.615832 5.108659 6.064871 4.137499 35 H 6.403972 4.873249 5.722727 4.902777 6.523931 36 H 6.147268 5.781241 4.315748 6.398496 6.582057 37 H 7.005554 4.632301 5.935099 5.352404 7.591964 38 H 3.674879 5.668581 5.125127 5.630429 3.138569 39 H 4.680243 7.284716 3.372950 7.430687 4.273568 40 H 5.044404 8.517357 2.162736 9.989481 6.329235 41 H 5.767359 9.439579 2.145524 9.847002 5.532917 42 H 1.081130 6.952296 5.157148 8.219125 3.150568 43 H 7.618044 1.080610 9.826925 2.948440 8.470734 44 H 3.136696 8.482502 6.216924 8.509215 1.081487 45 H 9.018262 2.729622 11.352682 2.165551 9.438724 46 H 7.395815 4.042901 8.870591 2.147512 7.057153 47 H 10.758828 5.069038 13.205103 3.408739 10.799468 48 H 9.461192 5.900689 11.162484 3.409931 8.811407 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143535 8.076900 7.522890 8.394714 33 H 5.737280 4.985701 6.842646 6.223811 7.057528 34 H 7.087439 6.531977 8.309352 7.839582 8.647162 35 H 6.243204 4.689262 7.183881 5.876904 7.031760 36 H 7.694170 6.366669 8.754325 7.608188 8.721875 37 H 6.515637 5.540865 7.612562 6.793032 7.738459 38 H 6.950313 5.295620 7.808292 6.372804 7.561279 39 H 8.816592 7.037916 9.704906 8.114785 9.397449 40 H 11.155675 10.252743 12.394143 11.584673 12.596348 41 H 11.226107 9.504230 12.161907 10.585116 11.875160 42 H 9.192558 8.547970 10.311993 9.739891 10.566379 43 H 2.918970 4.322936 4.254899 5.323126 5.299480 44 H 9.622556 8.174547 10.336520 8.997612 10.053739 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375630 3.252962 0.000000 34 H 10.008977 2.605515 1.778923 0.000000 35 H 8.273442 3.059628 4.266717 4.747885 0.000000 36 H 10.001519 2.495852 4.718873 4.526875 1.776025 37 H 9.047410 2.476030 4.855839 4.878030 1.774296 38 H 8.729642 4.034592 2.598106 3.460081 3.490688 39 H 10.546904 4.319927 4.529529 4.581903 3.540353 40 H 13.954415 4.494530 6.149402 4.651210 6.434443 41 H 13.020487 5.807068 6.601174 6.116758 5.550742 42 H 11.839094 4.907537 3.584444 2.546366 6.838153 43 H 6.633716 5.144526 4.666046 5.396509 5.930008 44 H 11.033609 6.968096 4.765888 5.189771 7.119255 45 H 4.581220 6.840288 5.920910 7.093370 6.713314 46 H 4.596591 5.578244 4.518475 6.038749 3.823311 47 H 2.676191 8.953782 7.720533 9.141068 8.206123 48 H 2.676153 8.052313 6.726649 8.371792 6.088282 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929042 6.135529 6.056553 4.951112 0.000000 41 H 4.523036 6.289802 4.769810 2.498563 4.300578 42 H 6.410180 7.181038 4.505612 5.348154 4.682231 43 H 6.816211 5.593056 6.662763 8.345201 9.357185 44 H 7.267647 8.338406 3.663386 4.659113 7.148408 45 H 8.007982 6.736578 7.464771 9.317935 11.190504 46 H 5.532252 4.920572 4.403373 6.025985 9.500973 47 H 9.741791 8.530479 8.831869 10.759922 13.294364 48 H 7.851325 7.199965 6.471346 8.093530 11.928976 41 42 43 44 45 41 H 0.000000 42 H 6.227509 0.000000 43 H 10.484701 7.616165 0.000000 44 H 5.801608 4.167719 9.289879 0.000000 45 H 11.662313 9.219373 2.255155 10.080910 0.000000 46 H 8.488829 8.010629 4.795829 7.443630 4.298394 47 H 13.211274 11.115120 4.702439 11.253956 2.452105 48 H 10.531213 10.157180 6.345179 8.983218 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711176424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2219. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3508 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2219. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2537 2098. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001546 -0.000001001 2 9 -0.000000066 -0.000000410 -0.000000408 3 9 -0.000000384 0.000001973 -0.000000068 4 8 -0.000000022 0.000000748 0.000000280 5 7 0.000000621 -0.000000262 0.000001402 6 7 -0.000000078 -0.000000360 -0.000000612 7 7 0.000000114 0.000000346 0.000001844 8 7 0.000000552 0.000000126 0.000002119 9 7 0.000000151 -0.000000519 0.000000045 10 6 0.000000027 0.000000263 0.000000050 11 6 -0.000000226 -0.000000009 -0.000000814 12 6 0.000000200 -0.000000290 0.000000658 13 6 -0.000000137 0.000000729 -0.000000006 14 6 -0.000000505 0.000000692 -0.000001321 15 6 -0.000000135 -0.000000568 -0.000000832 16 6 -0.000000143 0.000000371 -0.000000186 17 6 -0.000000265 0.000001552 0.000000159 18 6 0.000000048 -0.000001025 -0.000000658 19 6 -0.000000216 0.000000775 -0.000000233 20 6 -0.000000319 0.000001986 0.000000200 21 6 0.000000671 -0.000000340 0.000001696 22 6 0.000000090 -0.000001771 -0.000001031 23 6 -0.000000298 0.000001597 -0.000000055 24 6 -0.000000031 -0.000000977 -0.000000580 25 6 0.000000633 0.000000787 0.000002579 26 6 0.000000120 -0.000001581 -0.000000674 27 6 -0.000000027 -0.000000219 -0.000000261 28 6 0.000000162 -0.000001492 -0.000000525 29 6 -0.000000029 -0.000000094 -0.000000114 30 6 0.000000078 -0.000000734 -0.000000236 31 6 0.000000046 -0.000000667 -0.000000061 32 1 -0.000000231 -0.000000316 -0.000001035 33 1 0.000000291 -0.000000667 0.000000646 34 1 0.000000264 -0.000000826 0.000000359 35 1 -0.000000469 0.000001011 -0.000001125 36 1 -0.000000579 0.000001101 -0.000001325 37 1 -0.000000597 0.000000454 -0.000001901 38 1 0.000000061 0.000000873 0.000000861 39 1 -0.000000247 0.000001863 0.000000374 40 1 -0.000000205 0.000000465 -0.000000413 41 1 -0.000000400 0.000002612 0.000000338 42 1 0.000000543 -0.000000828 0.000001615 43 1 0.000000148 -0.000002339 -0.000001045 44 1 0.000000594 0.000000929 0.000002891 45 1 0.000000174 -0.000002185 -0.000000887 46 1 -0.000000099 0.000000282 -0.000000192 47 1 0.000000199 -0.000001983 -0.000000608 48 1 -0.000000063 0.000000474 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002891 RMS 0.000000898 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 0.000000041 Search for a local minimum. Step number 177 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 4.14D-11 DEPred=-1.24D-11 R=-3.34D+00 Trust test=-3.34D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.40996460D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 -0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 -0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 -0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00000 -0.00000 3.13416 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98616 -0.00000 0.00000 -0.00000 -0.00000 -0.98617 D11 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D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.002176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595309 2.560100 2 9 0 -3.572668 -1.272250 1.666719 3 9 0 -6.950208 -1.307324 -1.571065 4 8 0 -0.926173 0.488280 -1.189495 5 7 0 -2.337239 2.045235 0.855954 6 7 0 1.552295 -0.731094 0.280559 7 7 0 -2.056176 2.825215 -0.211361 8 7 0 -3.813777 3.660746 0.926638 9 7 0 8.536328 1.812229 -1.368953 10 6 0 -1.598768 -0.113593 -0.111401 11 6 0 -0.842051 -1.436834 0.230536 12 6 0 -1.565809 0.843145 1.104091 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675955 -2.318605 -1.010133 15 6 0 0.497080 -1.198522 0.876672 16 6 0 -3.964459 -0.998944 0.401765 17 6 0 -3.519977 -0.193057 -1.784362 18 6 0 2.634596 -0.650798 1.128937 19 6 0 -5.275869 -1.299029 0.071130 20 6 0 -4.827798 -0.476999 -2.166569 21 6 0 -3.386769 2.555520 1.518528 22 6 0 2.388950 -1.078356 2.411135 23 6 0 -5.685241 -1.026164 -1.225820 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971890 3.777372 -0.126814 26 6 0 5.071615 -0.109717 1.399180 27 6 0 3.974860 0.359460 -0.700553 28 6 0 6.261755 0.388684 0.895829 29 6 0 5.160096 0.859930 -1.215730 30 6 0 6.313194 0.878184 -0.418284 31 6 0 7.538588 1.392830 -0.942202 32 1 0 -1.464043 -1.965962 0.958905 33 1 0 -0.528800 1.131600 1.293851 34 1 0 -1.974404 0.369044 1.996207 35 1 0 -0.042108 -1.822176 -1.746414 36 1 0 -1.646871 -2.529402 -1.465633 37 1 0 -0.212392 -3.269226 -0.733902 38 1 0 -1.187103 1.430076 -1.201687 39 1 0 -2.826934 0.228597 -2.503492 40 1 0 -5.949626 -1.729860 0.802070 41 1 0 -5.179905 -0.279710 -3.172796 42 1 0 -3.793317 2.101924 2.411732 43 1 0 3.058313 -1.114290 3.258708 44 1 0 -3.024257 4.579914 -0.849862 45 1 0 5.054350 -0.489734 2.415193 46 1 0 3.078591 0.343240 -1.310223 47 1 0 7.153847 0.399472 1.512836 48 1 0 5.198785 1.238050 -2.231839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610432 4.273331 6.297522 0.000000 5 N 5.076688 3.631712 6.197545 2.932419 0.000000 6 N 2.562273 5.336623 8.720844 3.129015 4.813268 7 N 5.930688 4.755644 6.548147 2.773972 1.351490 8 N 7.158669 4.994026 6.384155 4.783390 2.189758 9 N 9.352237 12.859126 15.798901 9.556358 11.101304 10 C 3.861748 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673158 2.969668 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916885 4.080606 6.379936 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481545 17 C 6.260155 3.616268 3.612973 2.746981 3.657881 18 C 2.537916 6.261433 9.979455 4.399057 5.662354 19 C 6.538940 2.333991 2.345268 4.868624 4.520575 20 C 7.406454 4.111189 2.355565 4.136317 4.658348 21 C 5.961516 3.835145 6.096331 4.202547 1.341979 22 C 1.712090 6.011044 10.155305 5.138961 5.874714 23 C 7.499630 3.590307 1.341039 4.994356 4.997639 24 C 3.978994 7.641532 11.139098 5.197337 6.619284 25 C 7.073822 5.392251 6.615664 4.016513 2.090195 26 C 4.702538 8.726208 12.441096 6.559902 7.734987 27 C 4.976473 8.076611 11.085715 4.927047 6.716185 28 C 6.077493 10.003442 13.546881 7.484972 8.757193 29 C 6.293999 9.440121 12.307832 6.097663 7.868091 30 C 6.766618 10.329660 13.491597 7.290763 8.821319 31 C 8.191202 11.720458 14.751661 8.516545 10.059371 32 H 2.768307 2.329922 6.077217 3.305787 4.106430 33 H 3.272563 3.896493 7.442484 2.595915 2.072904 34 H 3.416610 2.314489 6.347777 3.355846 2.059477 35 H 4.387102 4.941331 6.929478 2.535732 5.195846 36 H 4.784280 3.885969 5.443343 3.114812 5.176261 37 H 3.821646 4.587195 7.067395 3.851739 5.940212 38 H 5.206647 4.606652 6.390867 0.977350 2.436210 39 H 6.469808 4.494366 4.497763 2.325277 3.850436 40 H 6.940890 2.570399 2.609880 5.841366 5.225284 41 H 8.361935 5.195118 2.599135 4.755789 5.451326 42 H 5.869998 3.462482 6.119772 4.877827 2.131624 43 H 2.446471 6.821239 11.114606 6.183112 6.698343 44 H 8.006806 6.393884 7.112861 4.610724 3.131518 45 H 4.433281 8.694711 12.675493 7.051024 7.968242 46 H 4.908832 7.463996 10.167065 4.009208 6.076209 47 H 6.775795 10.857093 14.537812 8.520400 9.655089 48 H 7.117698 9.921631 12.430350 6.258095 8.183989 6 7 8 9 10 6 N 0.000000 7 N 5.090224 0.000000 8 N 6.964223 2.254399 0.000000 9 N 7.613547 10.703611 12.696923 0.000000 10 C 3.234832 2.975870 4.497713 10.392805 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562212 12 C 3.588734 2.428883 3.608840 10.445489 1.547209 13 C 4.674937 3.425756 4.407559 11.835109 1.535057 14 C 3.025091 5.385344 7.024930 10.102410 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524583 4.317598 4.691578 12.934752 2.577534 17 C 5.502847 3.704999 4.720979 12.228991 2.548756 18 C 1.377523 5.990192 7.759630 6.865595 4.443917 19 C 6.854943 5.239810 5.241085 14.231323 3.867771 20 C 6.838026 4.733851 5.264703 13.582218 3.844791 21 C 6.060425 2.199029 1.324461 12.290251 3.602469 22 C 2.315154 6.471050 7.945857 7.773982 4.816207 23 C 7.398526 5.388169 5.486581 14.502758 4.332896 24 C 2.454675 6.708610 8.609460 5.395591 5.555431 25 C 6.400036 1.323738 1.353564 11.740689 4.126174 26 C 3.744735 7.874838 9.663845 4.833288 6.839290 27 C 2.832086 6.533961 8.614471 4.833662 5.624607 28 C 4.879700 8.737878 10.593568 3.511325 7.940693 29 C 4.217400 7.546237 9.641821 3.511309 6.917335 30 C 5.073885 8.595353 10.588060 2.592014 7.979782 31 C 6.468531 9.728584 11.726559 1.163399 9.297892 32 H 3.329167 4.967446 6.097716 10.940799 2.143590 33 H 2.971085 2.732558 4.162031 9.472609 2.161034 34 H 4.073249 3.303456 3.919513 11.130255 2.194551 35 H 2.800214 5.292551 7.171689 9.324213 2.831203 36 H 4.064204 5.514766 6.981144 11.070530 2.769908 37 H 3.253516 6.388646 7.984477 10.137286 3.502508 38 H 3.791043 1.918970 4.050317 9.732375 1.934193 39 H 5.277271 3.548289 4.951696 11.529041 2.710643 40 H 7.586062 6.077393 5.799655 15.069924 4.730404 41 H 7.579705 5.307385 5.847978 13.991609 4.714263 42 H 6.414317 3.228223 2.153102 12.899521 4.011330 43 H 3.359212 7.329329 8.687068 7.745218 5.835018 44 H 7.101372 2.103291 2.150387 11.898599 4.960479 45 H 4.108443 8.273285 9.903836 5.634089 7.126650 46 H 2.452418 5.808057 7.969575 5.652280 4.850108 47 H 5.845860 9.678926 11.457239 3.494545 8.916818 48 H 4.846293 7.696485 9.852498 3.494774 7.247753 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458238 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587009 6.197632 4.757829 2.438891 23 C 5.074063 5.088470 2.797945 5.177825 6.532326 24 C 4.942240 5.582787 7.052454 5.333108 3.584987 25 C 5.643745 3.478775 4.235297 6.573621 6.148192 26 C 6.172392 6.711962 8.344807 6.612000 4.731267 27 C 5.224580 5.847197 7.072566 5.375682 4.124306 28 C 7.364726 7.843511 9.450383 7.687257 5.979219 29 C 6.587305 7.114749 8.343132 6.648673 5.509908 30 C 7.548364 8.024808 9.455165 7.708304 6.310055 31 C 8.922859 9.347701 10.754835 9.014326 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626444 43 H 4.948404 5.464104 7.199071 5.798115 3.498729 44 H 6.490804 4.461888 5.034051 7.289017 6.983628 45 H 6.359030 6.879104 8.609563 6.921996 4.861907 46 H 4.573186 5.258257 6.231625 4.612167 3.718028 47 H 8.303656 8.740499 10.432166 8.663667 6.875379 48 H 7.050532 7.552756 8.594972 6.975309 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299013 6.832941 4.530034 4.985246 22 C 6.664060 7.300778 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274902 9.174914 25 C 4.906911 4.337300 7.253846 5.578292 5.069977 26 C 9.134343 9.162824 2.510949 10.499935 10.528431 27 C 8.129770 7.592924 2.482733 9.429850 8.963017 28 C 10.331750 10.158943 3.780362 11.689537 11.537152 29 C 9.451414 8.762180 3.762700 10.734360 10.121735 30 C 10.479802 9.985237 4.273612 11.801956 11.358465 31 C 11.825689 11.203397 5.702207 13.133288 12.566735 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491909 3.634723 5.471532 5.748346 34 H 2.893779 4.122798 4.799491 4.169900 5.117261 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347140 4.128570 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023046 2.901098 4.936317 5.078000 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699276 4.790497 7.109227 4.386669 5.355543 43 H 7.582530 8.339971 2.220425 8.924874 9.593254 44 H 5.794325 4.888792 7.956042 6.362386 5.528006 45 H 9.254843 9.552139 2.745106 10.623701 10.892638 46 H 7.371358 6.637282 2.671094 8.625670 7.994818 47 H 11.260852 11.187186 4.655543 12.627798 12.564476 48 H 9.793113 8.846757 4.630079 11.020836 10.172415 21 22 23 24 25 21 C 0.000000 22 C 6.881913 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827609 2.538461 9.809946 0.000000 25 C 2.090980 7.665369 5.625304 7.948182 0.000000 26 C 8.869160 3.026385 11.110377 1.403718 9.062897 27 C 7.996285 3.776907 9.773097 1.403218 7.763288 28 C 9.908427 4.409872 12.216133 2.425840 9.888842 29 C 9.132365 4.958865 11.008124 2.426748 8.707836 30 C 10.032645 5.218557 12.175430 2.803577 9.731548 31 C 11.259239 6.623473 13.446249 4.232192 10.808378 32 H 4.945084 4.212170 4.845076 5.688502 6.036412 33 H 3.200939 3.826943 6.131360 4.664265 3.871316 34 H 2.646437 4.615841 5.108658 6.064868 4.137499 35 H 6.403969 4.873246 5.722727 4.902779 6.523930 36 H 6.147267 5.781238 4.315747 6.398498 6.582059 37 H 7.005553 4.632294 5.935099 5.352408 7.591965 38 H 3.674878 5.668586 5.125129 5.630423 3.138569 39 H 4.680239 7.284719 3.372950 7.430686 4.273571 40 H 5.044406 8.517359 2.162736 9.989480 6.329245 41 H 5.767355 9.439581 2.145524 9.847001 5.532924 42 H 1.081130 6.952310 5.157141 8.219122 3.150568 43 H 7.618058 1.080610 9.826928 2.948439 8.470741 44 H 3.136696 8.482507 6.216936 8.509200 1.081487 45 H 9.018319 2.729624 11.352690 2.165551 9.438778 46 H 7.395734 4.042899 8.870578 2.147512 7.057056 47 H 10.758864 5.069039 13.205108 3.408739 10.799501 48 H 9.461116 5.900688 11.162472 3.409931 8.811312 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522894 8.394714 33 H 5.737300 4.985660 6.842659 6.223772 7.057514 34 H 7.087456 6.531948 8.309363 7.839553 8.647153 35 H 6.243193 4.689286 7.183874 5.876926 7.031767 36 H 7.694159 6.366689 8.754318 7.608207 8.721881 37 H 6.515618 5.540898 7.612549 6.793064 7.738468 38 H 6.950326 5.295585 7.808300 6.372771 7.561267 39 H 8.816597 7.037905 9.704909 8.114774 9.397446 40 H 11.155679 10.252735 12.394145 11.584665 12.596345 41 H 11.226110 9.504223 12.161909 10.585108 11.875158 42 H 9.192586 8.547928 10.312013 9.739848 10.566366 43 H 2.918972 4.322933 4.254899 5.323122 5.299478 44 H 9.622576 8.174482 10.336530 8.997543 10.053708 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375615 3.252961 0.000000 34 H 10.008966 2.605516 1.778923 0.000000 35 H 8.273450 3.059628 4.266717 4.747886 0.000000 36 H 10.001526 2.495852 4.718873 4.526875 1.776026 37 H 9.047421 2.476030 4.855838 4.878031 1.774296 38 H 8.729628 4.034592 2.598107 3.460081 3.490685 39 H 10.546900 4.319926 4.529530 4.581902 3.540352 40 H 13.954411 4.494530 6.149403 4.651210 6.434443 41 H 13.020484 5.807068 6.601175 6.116757 5.550741 42 H 11.839077 4.907537 3.584446 2.546366 6.838151 43 H 6.633714 5.144525 4.666054 5.396519 5.930005 44 H 11.033572 6.968099 4.765887 5.189772 7.119254 45 H 4.581221 6.840283 5.920954 7.093407 6.713290 46 H 4.596591 5.578250 4.518405 6.038700 3.823356 47 H 2.676191 8.953779 7.720559 9.141091 8.206108 48 H 2.676153 8.052318 6.726594 8.371750 6.088316 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174312 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056556 4.951112 0.000000 41 H 4.523036 6.289801 4.769812 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348147 4.682228 43 H 6.816208 5.593049 6.662768 8.345204 9.357188 44 H 7.267650 8.338407 3.663386 4.659119 7.148421 45 H 8.007959 6.736538 7.464799 9.317945 11.190513 46 H 5.532288 4.920632 4.403310 6.025965 9.500959 47 H 9.741777 8.530455 8.831888 10.759929 13.294370 48 H 7.851355 7.200013 6.471295 8.093513 11.928964 41 42 43 44 45 41 H 0.000000 42 H 6.227500 0.000000 43 H 10.484704 7.616182 0.000000 44 H 5.801619 4.167719 9.289885 0.000000 45 H 11.662320 9.219432 2.255161 10.080963 0.000000 46 H 8.488816 8.010557 4.795824 7.443527 4.298394 47 H 13.211279 11.115159 4.702440 11.253988 2.452106 48 H 10.531202 10.157112 6.345174 8.983114 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711591313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2025 888. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001606 -0.000001102 2 9 -0.000000018 -0.000000385 -0.000000399 3 9 -0.000000391 0.000001979 -0.000000065 4 8 -0.000000130 0.000000885 0.000000352 5 7 0.000000135 0.000000023 0.000001340 6 7 -0.000000131 -0.000000440 -0.000000680 7 7 0.000000693 0.000000537 0.000001636 8 7 0.000000731 -0.000000053 0.000002767 9 7 0.000000084 -0.000000571 0.000000069 10 6 -0.000000122 0.000000358 0.000000037 11 6 -0.000000205 0.000000007 -0.000000784 12 6 0.000000274 -0.000000491 0.000000509 13 6 -0.000000135 0.000000787 0.000000015 14 6 -0.000000464 0.000000667 -0.000001314 15 6 -0.000000066 -0.000000587 -0.000000773 16 6 -0.000000117 0.000000401 -0.000000240 17 6 -0.000000208 0.000001577 0.000000253 18 6 -0.000000047 -0.000001079 -0.000000779 19 6 -0.000000207 0.000000782 -0.000000247 20 6 -0.000000324 0.000001987 0.000000160 21 6 0.000000400 -0.000000299 0.000001812 22 6 0.000000057 -0.000001729 -0.000000835 23 6 -0.000000320 0.000001567 -0.000000024 24 6 0.000000092 -0.000000936 -0.000000529 25 6 0.000000509 0.000000288 0.000002258 26 6 0.000000109 -0.000001584 -0.000000659 27 6 -0.000000049 -0.000000220 -0.000000312 28 6 0.000000112 -0.000001472 -0.000000495 29 6 0.000000008 -0.000000122 -0.000000140 30 6 0.000000070 -0.000000747 -0.000000246 31 6 0.000000148 -0.000000600 -0.000000090 32 1 -0.000000205 -0.000000322 -0.000001025 33 1 0.000000301 -0.000000640 0.000000630 34 1 0.000000243 -0.000000834 0.000000355 35 1 -0.000000507 0.000000994 -0.000001070 36 1 -0.000000555 0.000001083 -0.000001336 37 1 -0.000000609 0.000000449 -0.000001911 38 1 0.000000087 0.000000868 0.000000899 39 1 -0.000000251 0.000001873 0.000000361 40 1 -0.000000195 0.000000467 -0.000000416 41 1 -0.000000400 0.000002617 0.000000322 42 1 0.000000598 -0.000000744 0.000001459 43 1 0.000000165 -0.000002327 -0.000001012 44 1 0.000000613 0.000000983 0.000002847 45 1 0.000000155 -0.000002139 -0.000000884 46 1 -0.000000111 0.000000255 -0.000000203 47 1 0.000000213 -0.000001961 -0.000000594 48 1 -0.000000064 0.000000454 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002847 RMS 0.000000897 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 0.000000045 Search for a local minimum. Step number 178 out of a maximum of 288 All quantities 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= 7.28D-12 DEPred=-1.00D-11 R=-7.26D-01 Trust test=-7.26D-01 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-3.01950402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -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 0.000258 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.473812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595300 2.560094 2 9 0 -3.572667 -1.272262 1.666710 3 9 0 -6.950206 -1.307317 -1.571076 4 8 0 -0.926175 0.488296 -1.189489 5 7 0 -2.337248 2.045228 0.855973 6 7 0 1.552299 -0.731095 0.280552 7 7 0 -2.056193 2.825216 -0.211338 8 7 0 -3.813791 3.660734 0.926675 9 7 0 8.536342 1.812197 -1.368962 10 6 0 -1.598768 -0.113588 -0.111400 11 6 0 -0.842048 -1.436830 0.230527 12 6 0 -1.565813 0.843140 1.104099 13 6 0 -3.049142 -0.441381 -0.492669 14 6 0 -0.675951 -2.318591 -1.010150 15 6 0 0.497082 -1.198520 0.876664 16 6 0 -3.964458 -0.998947 0.401758 17 6 0 -3.519976 -0.193042 -1.784363 18 6 0 2.634597 -0.650794 1.128933 19 6 0 -5.275868 -1.299032 0.071119 20 6 0 -4.827797 -0.476984 -2.166573 21 6 0 -3.386776 2.555506 1.518556 22 6 0 2.388947 -1.078345 2.411132 23 6 0 -5.685240 -1.026158 -1.225829 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971911 3.777368 -0.126781 26 6 0 5.071600 -0.109651 1.399202 27 6 0 3.974884 0.359389 -0.700582 28 6 0 6.261742 0.388741 0.895849 29 6 0 5.160123 0.859850 -1.215760 30 6 0 6.313202 0.878168 -0.418290 31 6 0 7.538599 1.392805 -0.942210 32 1 0 -1.464039 -1.965965 0.958892 33 1 0 -0.528805 1.131598 1.293860 34 1 0 -1.974404 0.369030 1.996213 35 1 0 -0.042105 -1.822155 -1.746426 36 1 0 -1.646865 -2.529386 -1.465651 37 1 0 -0.212385 -3.269213 -0.733926 38 1 0 -1.187110 1.430092 -1.201673 39 1 0 -2.826934 0.228620 -2.503489 40 1 0 -5.949624 -1.729870 0.802056 41 1 0 -5.179904 -0.279687 -3.172798 42 1 0 -3.793318 2.101903 2.411759 43 1 0 3.058308 -1.114280 3.258707 44 1 0 -3.024284 4.579915 -0.849824 45 1 0 5.054318 -0.489607 2.415237 46 1 0 3.078628 0.343119 -1.310270 47 1 0 7.153821 0.399581 1.512876 48 1 0 5.198828 1.237914 -2.231890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439091 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610425 4.273330 6.297522 0.000000 5 N 5.076673 3.631707 6.197541 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129020 4.813279 7 N 5.930676 4.755637 6.548136 2.773970 1.351490 8 N 7.158651 4.994021 6.384151 4.783392 2.189757 9 N 9.352238 12.859133 15.798904 9.556367 11.101333 10 C 3.861741 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673144 2.969667 6.385352 2.407404 1.449722 13 C 5.018739 2.372205 4.138974 2.420093 2.916994 14 C 3.916892 4.080606 6.379937 2.823719 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231482 1.352149 3.591915 3.738331 3.481541 17 C 6.260151 3.616268 3.612973 2.746980 3.657879 18 C 2.537916 6.261434 9.979455 4.399057 5.662357 19 C 6.538937 2.333992 2.345268 4.868624 4.520570 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961497 3.835141 6.096332 4.202549 1.341979 22 C 1.712089 6.011041 10.155304 5.138956 5.874705 23 C 7.499627 3.590308 1.341039 4.994355 4.997635 24 C 3.978994 7.641534 11.139100 5.197340 6.619294 25 C 7.073808 5.392243 6.615651 4.016513 2.090194 26 C 4.702538 8.726201 12.441093 6.559891 7.734962 27 C 4.976474 8.076626 11.085723 4.927071 6.716244 28 C 6.077493 10.003438 13.546878 7.484965 8.757178 29 C 6.294000 9.440135 12.307840 6.097685 7.868149 30 C 6.766618 10.329666 13.491600 7.290771 8.821342 31 C 8.191202 11.720464 14.751664 8.516554 10.059398 32 H 2.768308 2.329923 6.077218 3.305788 4.106429 33 H 3.272549 3.896493 7.442483 2.595912 2.072904 34 H 3.416594 2.314488 6.347778 3.355846 2.059476 35 H 4.387107 4.941331 6.929478 2.535734 5.195847 36 H 4.784286 3.885970 5.443343 3.114814 5.176260 37 H 3.821658 4.587195 7.067396 3.851741 5.940212 38 H 5.206638 4.606650 6.390864 0.977350 2.436210 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940887 2.570400 2.609880 5.841365 5.225279 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869977 3.462481 6.119780 4.877829 2.131624 43 H 2.446470 6.821235 11.114604 6.183106 6.698332 44 H 8.006793 6.393875 7.112845 4.610724 3.131517 45 H 4.433280 8.694695 12.675486 7.051003 7.968184 46 H 4.908833 7.464020 10.167078 4.009254 6.076307 47 H 6.775794 10.857084 14.537807 8.520386 9.655054 48 H 7.117699 9.921652 12.430362 6.258130 8.184076 6 7 8 9 10 6 N 0.000000 7 N 5.090237 0.000000 8 N 6.964234 2.254399 0.000000 9 N 7.613546 10.703649 12.696961 0.000000 10 C 3.234837 2.975868 4.497714 10.392813 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588742 2.428883 3.608839 10.445508 1.547208 13 C 4.674940 3.425749 4.407559 11.835115 1.535057 14 C 3.025087 5.385343 7.024931 10.102400 2.553700 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524586 4.317590 4.691574 12.934759 2.577534 17 C 5.502849 3.704990 4.720979 12.228996 2.548756 18 C 1.377523 5.990199 7.759632 6.865595 4.443917 19 C 6.854945 5.239800 5.241080 14.231329 3.867771 20 C 6.838027 4.733842 5.264703 13.582222 3.844791 21 C 6.060434 2.199030 1.324460 12.290282 3.602470 22 C 2.315154 6.471044 7.945845 7.773983 4.816202 23 C 7.398527 5.388158 5.486578 14.502763 4.332895 24 C 2.454675 6.708625 8.609472 5.395591 5.555434 25 C 6.400050 1.323738 1.353564 11.740732 4.126172 26 C 3.744737 7.874816 9.663813 4.833288 6.839280 27 C 2.832083 6.534030 8.614540 4.833662 5.624628 28 C 4.879701 8.737867 10.593548 3.511325 7.940687 29 C 4.217398 7.546306 9.641894 3.511309 6.917355 30 C 5.073885 8.595382 10.588088 2.592014 7.979790 31 C 6.468531 9.728618 11.726594 1.163399 9.297900 32 H 3.329166 4.967444 6.097714 10.940797 2.143590 33 H 2.971096 2.732559 4.162029 9.472630 2.161034 34 H 4.073254 3.303456 3.919512 11.130270 2.194551 35 H 2.800210 5.292552 7.171692 9.324202 2.831204 36 H 4.064201 5.514763 6.981145 11.070520 2.769908 37 H 3.253509 6.388646 7.984478 10.137270 3.502509 38 H 3.791052 1.918969 4.050319 9.732394 1.934193 39 H 5.277273 3.548283 4.951699 11.529046 2.710643 40 H 7.586064 6.077383 5.799649 15.069929 4.730403 41 H 7.579707 5.307376 5.847979 13.991612 4.714263 42 H 6.414323 3.228223 2.153102 12.899546 4.011332 43 H 3.359212 7.329322 8.687053 7.745221 5.835013 44 H 7.101386 2.103291 2.150387 11.898649 4.960477 45 H 4.108447 8.273229 9.903763 5.634089 7.126630 46 H 2.452413 5.808170 7.969689 5.652281 4.850145 47 H 5.845862 9.678893 11.457193 3.494545 8.916806 48 H 4.846290 7.696589 9.852609 3.494774 7.247782 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814345 4.491181 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686861 6.175455 21 C 4.906465 2.533748 3.624963 6.123704 5.439586 22 C 3.914446 4.587000 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582794 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235290 6.573621 6.148193 26 C 6.172394 6.711941 8.344800 6.612014 4.731268 27 C 5.224577 5.847240 7.072581 5.375655 4.124305 28 C 7.364727 7.843498 9.450379 7.687266 5.979220 29 C 6.587302 7.114790 8.343147 6.648648 5.509907 30 C 7.548364 8.024823 9.455170 7.708296 6.310055 31 C 8.922858 9.347718 10.754841 9.014317 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579913 34 H 2.767852 1.089768 2.829551 4.236449 3.133504 35 H 2.167193 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012734 1.093103 2.717557 38 H 3.223275 2.409256 2.733544 3.788217 3.750412 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607344 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931640 6.400641 5.626442 43 H 4.948404 5.464094 7.199067 5.798120 3.498729 44 H 6.490803 4.461887 5.034043 7.289016 6.983631 45 H 6.359036 6.879058 8.609548 6.922026 4.861910 46 H 4.573180 5.258330 6.231652 4.612118 3.718025 47 H 8.303659 8.740472 10.432156 8.663685 6.875381 48 H 7.050527 7.552816 8.594995 6.975270 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299016 6.832942 4.530033 4.985249 22 C 6.664057 7.300775 1.373746 8.017091 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806561 1.470228 9.274904 9.174916 25 C 4.906902 4.337293 7.253852 5.578281 5.069968 26 C 9.134336 9.162818 2.510949 10.499930 10.528426 27 C 8.129784 7.592937 2.482733 9.429861 8.963027 28 C 10.331746 10.158938 3.780363 11.689534 11.537148 29 C 9.451427 8.762192 3.762700 10.734371 10.121745 30 C 10.479807 9.985242 4.273612 11.801960 11.358468 31 C 11.825695 11.203402 5.702207 13.133293 12.566739 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139901 4.491908 3.634726 5.471532 5.748345 34 H 2.893780 4.122799 4.799490 4.169901 5.117262 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011416 5.347139 4.128570 3.849932 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023044 2.901096 4.936320 5.077997 4.221679 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699279 4.790505 7.109225 4.386674 5.355552 43 H 7.582527 8.339968 2.220425 8.924872 9.593251 44 H 5.794314 4.888782 7.956050 6.362372 5.527993 45 H 9.254829 9.552127 2.745107 10.623690 10.892628 46 H 7.371380 6.637305 2.671093 8.625688 7.994835 47 H 11.260843 11.187177 4.655543 12.627791 12.564469 48 H 9.793133 8.846777 4.630079 11.020852 10.172431 21 22 23 24 25 21 C 0.000000 22 C 6.881900 0.000000 23 C 5.063881 8.855659 0.000000 24 C 7.827618 2.538461 9.809948 0.000000 25 C 2.090980 7.665361 5.625293 7.948197 0.000000 26 C 8.869129 3.026384 11.110373 1.403718 9.062870 27 C 7.996346 3.776909 9.773106 1.403218 7.763362 28 C 9.908408 4.409871 12.216130 2.425840 9.888828 29 C 9.132427 4.958867 11.008134 2.426748 8.707914 30 C 10.032668 5.218559 12.175434 2.803578 9.731581 31 C 11.259266 6.623474 13.446253 4.232192 10.808417 32 H 4.945082 4.212170 4.845077 5.688501 6.036410 33 H 3.200938 3.826934 6.131359 4.664274 3.871316 34 H 2.646437 4.615830 5.108659 6.064872 4.137498 35 H 6.403972 4.873249 5.722727 4.902776 6.523931 36 H 6.147269 5.781242 4.315748 6.398495 6.582056 37 H 7.005554 4.632303 5.935099 5.352403 7.591964 38 H 3.674879 5.668580 5.125126 5.630431 3.138569 39 H 4.680243 7.284715 3.372950 7.430687 4.273567 40 H 5.044404 8.517358 2.162736 9.989482 6.329233 41 H 5.767359 9.439579 2.145524 9.847002 5.532915 42 H 1.081130 6.952293 5.157149 8.219126 3.150568 43 H 7.618042 1.080610 9.826925 2.948441 8.470732 44 H 3.136696 8.482501 6.216921 8.509219 1.081487 45 H 9.018250 2.729621 11.352680 2.165551 9.438712 46 H 7.395834 4.042902 8.870593 2.147512 7.057176 47 H 10.758821 5.069038 13.205101 3.408739 10.799461 48 H 9.461210 5.900690 11.162486 3.409931 8.811429 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522890 8.394713 33 H 5.737276 4.985712 6.842644 6.223821 7.057531 34 H 7.087435 6.531984 8.309350 7.839589 8.647165 35 H 6.243207 4.689256 7.183883 5.876898 7.031758 36 H 7.694172 6.366664 8.754326 7.608184 8.721873 37 H 6.515641 5.540856 7.612564 6.793024 7.738456 38 H 6.950310 5.295628 7.808291 6.372812 7.561282 39 H 8.816591 7.037919 9.704905 8.114787 9.397450 40 H 11.155675 10.252745 12.394143 11.584676 12.596349 41 H 11.226106 9.504231 12.161906 10.585117 11.875161 42 H 9.192552 8.547981 10.311990 9.739902 10.566383 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622552 8.174562 10.336518 8.997628 10.053746 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375634 3.252962 0.000000 34 H 10.008980 2.605515 1.778923 0.000000 35 H 8.273440 3.059628 4.266717 4.747886 0.000000 36 H 10.001517 2.495852 4.718874 4.526875 1.776025 37 H 9.047406 2.476030 4.855840 4.878030 1.774296 38 H 8.729645 4.034592 2.598105 3.460080 3.490688 39 H 10.546904 4.319927 4.529529 4.581903 3.540353 40 H 13.954416 4.494531 6.149402 4.651211 6.434443 41 H 13.020487 5.807069 6.601173 6.116759 5.550741 42 H 11.839099 4.907537 3.584443 2.546365 6.838153 43 H 6.633717 5.144526 4.666045 5.396508 5.930009 44 H 11.033617 6.968096 4.765888 5.189771 7.119255 45 H 4.581220 6.840290 5.920900 7.093362 6.713319 46 H 4.596591 5.578243 4.518492 6.038761 3.823300 47 H 2.676191 8.953782 7.720528 9.141063 8.206126 48 H 2.676153 8.052312 6.726663 8.371802 6.088273 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929042 6.135530 6.056553 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410181 7.181038 4.505613 5.348155 4.682231 43 H 6.816212 5.593058 6.662762 8.345200 9.357186 44 H 7.267646 8.338406 3.663386 4.659112 7.148406 45 H 8.007987 6.736587 7.464764 9.317932 11.190503 46 H 5.532244 4.920558 4.403387 6.025989 9.500976 47 H 9.741794 8.530485 8.831865 10.759920 13.294363 48 H 7.851317 7.199953 6.471358 8.093534 11.928979 41 42 43 44 45 41 H 0.000000 42 H 6.227510 0.000000 43 H 10.484701 7.616163 0.000000 44 H 5.801606 4.167719 9.289877 0.000000 45 H 11.662312 9.219360 2.255153 10.080898 0.000000 46 H 8.488831 8.010647 4.795830 7.443654 4.298394 47 H 13.211272 11.115113 4.702438 11.253949 2.452105 48 H 10.531215 10.157197 6.345180 8.983243 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710776319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1476. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2531 2037. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000020 -0.000001548 -0.000000996 2 9 -0.000000058 -0.000000409 -0.000000419 3 9 -0.000000389 0.000001971 -0.000000070 4 8 0.000000011 0.000000740 0.000000269 5 7 0.000000675 -0.000000298 0.000001403 6 7 -0.000000085 -0.000000362 -0.000000606 7 7 0.000000053 0.000000340 0.000001895 8 7 0.000000556 0.000000172 0.000002054 9 7 0.000000153 -0.000000516 0.000000045 10 6 0.000000039 0.000000250 0.000000046 11 6 -0.000000232 -0.000000008 -0.000000806 12 6 0.000000191 -0.000000276 0.000000675 13 6 -0.000000148 0.000000714 0.000000004 14 6 -0.000000511 0.000000702 -0.000001316 15 6 -0.000000145 -0.000000553 -0.000000845 16 6 -0.000000138 0.000000373 -0.000000181 17 6 -0.000000266 0.000001548 0.000000151 18 6 0.000000050 -0.000001017 -0.000000655 19 6 -0.000000216 0.000000774 -0.000000231 20 6 -0.000000321 0.000001986 0.000000201 21 6 0.000000696 -0.000000376 0.000001687 22 6 0.000000090 -0.000001774 -0.000001039 23 6 -0.000000296 0.000001599 -0.000000057 24 6 -0.000000040 -0.000000980 -0.000000589 25 6 0.000000624 0.000000833 0.000002580 26 6 0.000000133 -0.000001582 -0.000000675 27 6 -0.000000023 -0.000000214 -0.000000263 28 6 0.000000168 -0.000001489 -0.000000542 29 6 -0.000000024 -0.000000091 -0.000000102 30 6 0.000000080 -0.000000734 -0.000000232 31 6 0.000000032 -0.000000674 -0.000000056 32 1 -0.000000238 -0.000000316 -0.000001034 33 1 0.000000291 -0.000000673 0.000000648 34 1 0.000000265 -0.000000827 0.000000360 35 1 -0.000000465 0.000001013 -0.000001132 36 1 -0.000000580 0.000001103 -0.000001324 37 1 -0.000000596 0.000000456 -0.000001900 38 1 0.000000060 0.000000877 0.000000852 39 1 -0.000000251 0.000001859 0.000000378 40 1 -0.000000207 0.000000465 -0.000000413 41 1 -0.000000402 0.000002612 0.000000338 42 1 0.000000536 -0.000000835 0.000001628 43 1 0.000000153 -0.000002341 -0.000001040 44 1 0.000000592 0.000000923 0.000002899 45 1 0.000000174 -0.000002189 -0.000000883 46 1 -0.000000099 0.000000284 -0.000000191 47 1 0.000000195 -0.000001986 -0.000000609 48 1 -0.000000065 0.000000476 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002899 RMS 0.000000899 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 0.000000050 Search for a local minimum. Step number 179 out of a maximum of 288 All quantities 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= -7.69D-11 DEPred=-1.47D-11 R= 5.21D+00 Trust test= 5.21D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.64035051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 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0.00979 0.00000 0.00000 0.00001 0.00001 0.00980 D103 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00348 D104 -3.13265 0.00000 0.00000 0.00001 0.00001 -3.13265 D105 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D106 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D108 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 -0.00001 -0.00001 3.13437 D112 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.579355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595309 2.560101 2 9 0 -3.572669 -1.272250 1.666719 3 9 0 -6.950208 -1.307324 -1.571066 4 8 0 -0.926173 0.488279 -1.189495 5 7 0 -2.337239 2.045235 0.855954 6 7 0 1.552295 -0.731093 0.280559 7 7 0 -2.056175 2.825216 -0.211360 8 7 0 -3.813778 3.660746 0.926636 9 7 0 8.536327 1.812230 -1.368953 10 6 0 -1.598768 -0.113593 -0.111401 11 6 0 -0.842051 -1.436834 0.230537 12 6 0 -1.565810 0.843145 1.104091 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675955 -2.318605 -1.010132 15 6 0 0.497080 -1.198522 0.876672 16 6 0 -3.964460 -0.998944 0.401765 17 6 0 -3.519976 -0.193058 -1.784362 18 6 0 2.634596 -0.650798 1.128937 19 6 0 -5.275869 -1.299029 0.071129 20 6 0 -4.827798 -0.477000 -2.166569 21 6 0 -3.386770 2.555520 1.518527 22 6 0 2.388951 -1.078356 2.411135 23 6 0 -5.685241 -1.026164 -1.225821 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971889 3.777373 -0.126814 26 6 0 5.071616 -0.109718 1.399180 27 6 0 3.974860 0.359462 -0.700553 28 6 0 6.261755 0.388683 0.895828 29 6 0 5.160096 0.859932 -1.215729 30 6 0 6.313193 0.878184 -0.418284 31 6 0 7.538587 1.392830 -0.942203 32 1 0 -1.464043 -1.965962 0.958906 33 1 0 -0.528801 1.131600 1.293852 34 1 0 -1.974405 0.369044 1.996208 35 1 0 -0.042109 -1.822177 -1.746413 36 1 0 -1.646871 -2.529402 -1.465632 37 1 0 -0.212392 -3.269226 -0.733901 38 1 0 -1.187103 1.430076 -1.201687 39 1 0 -2.826933 0.228597 -2.503492 40 1 0 -5.949626 -1.729861 0.802070 41 1 0 -5.179905 -0.279710 -3.172796 42 1 0 -3.793319 2.101924 2.411730 43 1 0 3.058313 -1.114290 3.258708 44 1 0 -3.024255 4.579915 -0.849862 45 1 0 5.054351 -0.489737 2.415191 46 1 0 3.078590 0.343242 -1.310222 47 1 0 7.153848 0.399470 1.512835 48 1 0 5.198784 1.238053 -2.231839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610432 4.273331 6.297522 0.000000 5 N 5.076689 3.631713 6.197545 2.932419 0.000000 6 N 2.562273 5.336623 8.720844 3.129014 4.813268 7 N 5.930688 4.755645 6.548148 2.773972 1.351490 8 N 7.158670 4.994027 6.384155 4.783390 2.189758 9 N 9.352237 12.859126 15.798900 9.556357 11.101304 10 C 3.861749 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673159 2.969668 6.385353 2.407405 1.449722 13 C 5.018745 2.372205 4.138974 2.420093 2.916997 14 C 3.916885 4.080605 6.379936 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307639 16 C 5.231487 1.352149 3.591915 3.738332 3.481546 17 C 6.260156 3.616268 3.612973 2.746981 3.657881 18 C 2.537916 6.261433 9.979455 4.399057 5.662354 19 C 6.538941 2.333991 2.345268 4.868624 4.520576 20 C 7.406455 4.111189 2.355565 4.136317 4.658348 21 C 5.961517 3.835146 6.096330 4.202547 1.341979 22 C 1.712090 6.011044 10.155306 5.138961 5.874715 23 C 7.499631 3.590307 1.341039 4.994356 4.997640 24 C 3.978994 7.641532 11.139098 5.197336 6.619284 25 C 7.073823 5.392253 6.615666 4.016513 2.090195 26 C 4.702538 8.726208 12.441096 6.559902 7.734988 27 C 4.976473 8.076611 11.085715 4.927046 6.716184 28 C 6.077493 10.003442 13.546880 7.484972 8.757194 29 C 6.293999 9.440121 12.307831 6.097662 7.868090 30 C 6.766618 10.329660 13.491596 7.290763 8.821319 31 C 8.191202 11.720458 14.751661 8.516545 10.059371 32 H 2.768307 2.329922 6.077217 3.305787 4.106431 33 H 3.272563 3.896493 7.442484 2.595915 2.072904 34 H 3.416611 2.314488 6.347777 3.355846 2.059477 35 H 4.387102 4.941330 6.929477 2.535731 5.195846 36 H 4.784280 3.885968 5.443342 3.114812 5.176261 37 H 3.821646 4.587194 7.067395 3.851739 5.940212 38 H 5.206647 4.606652 6.390867 0.977350 2.436211 39 H 6.469808 4.494366 4.497763 2.325277 3.850436 40 H 6.940890 2.570399 2.609880 5.841366 5.225285 41 H 8.361935 5.195118 2.599135 4.755789 5.451326 42 H 5.870000 3.462482 6.119770 4.877827 2.131624 43 H 2.446471 6.821239 11.114607 6.183112 6.698344 44 H 8.006807 6.393886 7.112864 4.610725 3.131518 45 H 4.433281 8.694712 12.675494 7.051025 7.968243 46 H 4.908832 7.463996 10.167064 4.009206 6.076207 47 H 6.775795 10.857094 14.537812 8.520400 9.655090 48 H 7.117698 9.921631 12.430349 6.258094 8.183987 6 7 8 9 10 6 N 0.000000 7 N 5.090223 0.000000 8 N 6.964223 2.254399 0.000000 9 N 7.613547 10.703610 12.696922 0.000000 10 C 3.234831 2.975871 4.497713 10.392804 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562212 12 C 3.588734 2.428883 3.608840 10.445489 1.547209 13 C 4.674937 3.425757 4.407559 11.835108 1.535057 14 C 3.025091 5.385344 7.024930 10.102410 2.553699 15 C 1.298968 4.888086 6.496036 8.873385 2.558503 16 C 5.524583 4.317600 4.691578 12.934752 2.577534 17 C 5.502846 3.705000 4.720978 12.228990 2.548756 18 C 1.377523 5.990192 7.759630 6.865595 4.443917 19 C 6.854943 5.239812 5.241085 14.231323 3.867771 20 C 6.838025 4.733853 5.264703 13.582217 3.844791 21 C 6.060425 2.199029 1.324461 12.290251 3.602469 22 C 2.315154 6.471050 7.945858 7.773982 4.816207 23 C 7.398525 5.388170 5.486581 14.502758 4.332896 24 C 2.454675 6.708609 8.609460 5.395591 5.555431 25 C 6.400036 1.323738 1.353564 11.740687 4.126174 26 C 3.744735 7.874838 9.663846 4.833288 6.839290 27 C 2.832086 6.533960 8.614470 4.833662 5.624607 28 C 4.879700 8.737878 10.593569 3.511325 7.940693 29 C 4.217400 7.546235 9.641820 3.511309 6.917335 30 C 5.073885 8.595352 10.588059 2.592014 7.979782 31 C 6.468531 9.728582 11.726559 1.163399 9.297892 32 H 3.329167 4.967446 6.097716 10.940798 2.143590 33 H 2.971085 2.732557 4.162031 9.472610 2.161034 34 H 4.073249 3.303456 3.919513 11.130255 2.194551 35 H 2.800214 5.292552 7.171689 9.324213 2.831203 36 H 4.064204 5.514767 6.981143 11.070530 2.769907 37 H 3.253516 6.388646 7.984477 10.137286 3.502508 38 H 3.791043 1.918971 4.050317 9.732374 1.934194 39 H 5.277271 3.548290 4.951696 11.529040 2.710643 40 H 7.586062 6.077395 5.799656 15.069924 4.730404 41 H 7.579705 5.307387 5.847978 13.991608 4.714264 42 H 6.414317 3.228223 2.153102 12.899522 4.011329 43 H 3.359212 7.329329 8.687069 7.745218 5.835018 44 H 7.101371 2.103291 2.150387 11.898596 4.960479 45 H 4.108443 8.273286 9.903838 5.634089 7.126650 46 H 2.452418 5.808054 7.969573 5.652280 4.850107 47 H 5.845860 9.678926 11.457241 3.494545 8.916819 48 H 4.846293 7.696483 9.852496 3.494774 7.247752 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438822 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587010 6.197632 4.757829 2.438891 23 C 5.074063 5.088470 2.797945 5.177825 6.532326 24 C 4.942240 5.582788 7.052454 5.333108 3.584987 25 C 5.643745 3.478775 4.235298 6.573622 6.148191 26 C 6.172392 6.711963 8.344807 6.612000 4.731267 27 C 5.224580 5.847196 7.072565 5.375682 4.124306 28 C 7.364725 7.843512 9.450383 7.687257 5.979219 29 C 6.587305 7.114749 8.343132 6.648673 5.509908 30 C 7.548364 8.024808 9.455165 7.708304 6.310055 31 C 8.922859 9.347701 10.754834 9.014326 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579910 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703355 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733547 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147799 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873368 3.931634 6.400639 5.626444 43 H 4.948404 5.464105 7.199071 5.798115 3.498729 44 H 6.490804 4.461888 5.034052 7.289017 6.983628 45 H 6.359030 6.879105 8.609564 6.921995 4.861907 46 H 4.573186 5.258256 6.231625 4.612168 3.718028 47 H 8.303656 8.740501 10.432166 8.663666 6.875379 48 H 7.050532 7.552755 8.594972 6.975309 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299012 6.832942 4.530034 4.985246 22 C 6.664060 7.300779 1.373746 8.017093 8.567291 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274902 9.174914 25 C 4.906913 4.337301 7.253846 5.578294 5.069979 26 C 9.134343 9.162824 2.510949 10.499935 10.528431 27 C 8.129770 7.592923 2.482733 9.429850 8.963016 28 C 10.331750 10.158942 3.780362 11.689537 11.537152 29 C 9.451413 8.762179 3.762700 10.734360 10.121734 30 C 10.479802 9.985237 4.273612 11.801956 11.358465 31 C 11.825689 11.203397 5.702207 13.133288 12.566735 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491910 3.634724 5.471532 5.748346 34 H 2.893779 4.122797 4.799492 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011414 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023047 2.901099 4.936317 5.078000 4.221682 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699275 4.790496 7.109228 4.386667 5.355541 43 H 7.582531 8.339972 2.220425 8.924875 9.593255 44 H 5.794327 4.888793 7.956041 6.362388 5.528008 45 H 9.254843 9.552139 2.745106 10.623702 10.892638 46 H 7.371357 6.637281 2.671094 8.625669 7.994817 47 H 11.260853 11.187186 4.655543 12.627798 12.564476 48 H 9.793113 8.846756 4.630079 11.020835 10.172415 21 22 23 24 25 21 C 0.000000 22 C 6.881915 0.000000 23 C 5.063880 8.855662 0.000000 24 C 7.827610 2.538461 9.809946 0.000000 25 C 2.090980 7.665369 5.625306 7.948181 0.000000 26 C 8.869161 3.026385 11.110377 1.403718 9.062897 27 C 7.996285 3.776907 9.773096 1.403218 7.763286 28 C 9.908429 4.409872 12.216133 2.425840 9.888842 29 C 9.132365 4.958865 11.008124 2.426748 8.707834 30 C 10.032645 5.218557 12.175430 2.803577 9.731546 31 C 11.259239 6.623473 13.446249 4.232192 10.808377 32 H 4.945083 4.212170 4.845076 5.688502 6.036413 33 H 3.200940 3.826944 6.131360 4.664265 3.871316 34 H 2.646438 4.615842 5.108657 6.064869 4.137499 35 H 6.403969 4.873245 5.722726 4.902779 6.523930 36 H 6.147266 5.781237 4.315747 6.398497 6.582060 37 H 7.005553 4.632294 5.935098 5.352408 7.591965 38 H 3.674877 5.668586 5.125129 5.630423 3.138569 39 H 4.680238 7.284719 3.372950 7.430685 4.273572 40 H 5.044406 8.517360 2.162736 9.989480 6.329247 41 H 5.767354 9.439581 2.145524 9.847001 5.532925 42 H 1.081130 6.952312 5.157139 8.219123 3.150568 43 H 7.618060 1.080610 9.826928 2.948439 8.470742 44 H 3.136696 8.482507 6.216938 8.509199 1.081487 45 H 9.018321 2.729624 11.352690 2.165551 9.438779 46 H 7.395733 4.042899 8.870577 2.147512 7.057053 47 H 10.758866 5.069039 13.205108 3.408739 10.799501 48 H 9.461115 5.900687 11.162471 3.409931 8.811309 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522894 8.394714 33 H 5.737302 4.985660 6.842660 6.223772 7.057515 34 H 7.087458 6.531948 8.309365 7.839554 8.647154 35 H 6.243192 4.689286 7.183873 5.876926 7.031767 36 H 7.694159 6.366689 8.754317 7.608208 8.721881 37 H 6.515617 5.540899 7.612548 6.793064 7.738468 38 H 6.950326 5.295584 7.808300 6.372769 7.561266 39 H 8.816597 7.037905 9.704909 8.114773 9.397445 40 H 11.155679 10.252734 12.394146 11.584665 12.596345 41 H 11.226110 9.504222 12.161909 10.585108 11.875157 42 H 9.192589 8.547928 10.312015 9.739848 10.566367 43 H 2.918972 4.322933 4.254899 5.323122 5.299478 44 H 9.622576 8.174480 10.336529 8.997540 10.053706 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375615 3.252961 0.000000 34 H 10.008966 2.605516 1.778922 0.000000 35 H 8.273450 3.059628 4.266717 4.747886 0.000000 36 H 10.001526 2.495852 4.718873 4.526875 1.776026 37 H 9.047421 2.476030 4.855838 4.878031 1.774296 38 H 8.729627 4.034592 2.598108 3.460081 3.490685 39 H 10.546899 4.319926 4.529531 4.581902 3.540352 40 H 13.954411 4.494530 6.149403 4.651210 6.434442 41 H 13.020483 5.807068 6.601175 6.116757 5.550741 42 H 11.839078 4.907537 3.584447 2.546367 6.838150 43 H 6.633714 5.144525 4.666055 5.396521 5.930005 44 H 11.033570 6.968099 4.765887 5.189772 7.119254 45 H 4.581221 6.840283 5.920956 7.093410 6.713289 46 H 4.596591 5.578251 4.518404 6.038699 3.823357 47 H 2.676191 8.953779 7.720561 9.141092 8.206108 48 H 2.676153 8.052318 6.726593 8.371749 6.088317 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174312 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056556 4.951112 0.000000 41 H 4.523036 6.289801 4.769812 2.498563 4.300578 42 H 6.410176 7.181037 4.505610 5.348146 4.682227 43 H 6.816208 5.593049 6.662768 8.345204 9.357188 44 H 7.267651 8.338407 3.663386 4.659120 7.148423 45 H 8.007958 6.736537 7.464800 9.317945 11.190513 46 H 5.532288 4.920633 4.403308 6.025964 9.500959 47 H 9.741776 8.530454 8.831887 10.759929 13.294370 48 H 7.851355 7.200014 6.471293 8.093512 11.928963 41 42 43 44 45 41 H 0.000000 42 H 6.227498 0.000000 43 H 10.484704 7.616185 0.000000 44 H 5.801621 4.167719 9.289885 0.000000 45 H 11.662320 9.219435 2.255162 10.080963 0.000000 46 H 8.488816 8.010556 4.795824 7.443523 4.298394 47 H 13.211279 11.115162 4.702441 11.253987 2.452106 48 H 10.531201 10.157112 6.345174 8.983110 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711342047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000001 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 822 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 -0.000001608 -0.000001117 2 9 -0.000000020 -0.000000385 -0.000000387 3 9 -0.000000385 0.000001981 -0.000000062 4 8 -0.000000167 0.000000907 0.000000365 5 7 0.000000081 0.000000065 0.000001300 6 7 -0.000000119 -0.000000440 -0.000000689 7 7 0.000000773 0.000000544 0.000001611 8 7 0.000000736 -0.000000070 0.000002842 9 7 0.000000085 -0.000000572 0.000000067 10 6 -0.000000140 0.000000380 0.000000043 11 6 -0.000000194 0.000000003 -0.000000786 12 6 0.000000279 -0.000000504 0.000000485 13 6 -0.000000121 0.000000805 0.000000010 14 6 -0.000000457 0.000000658 -0.000001314 15 6 -0.000000069 -0.000000608 -0.000000754 16 6 -0.000000124 0.000000400 -0.000000245 17 6 -0.000000208 0.000001584 0.000000260 18 6 -0.000000048 -0.000001091 -0.000000782 19 6 -0.000000209 0.000000783 -0.000000250 20 6 -0.000000326 0.000001984 0.000000159 21 6 0.000000376 -0.000000286 0.000001832 22 6 0.000000056 -0.000001719 -0.000000825 23 6 -0.000000320 0.000001564 -0.000000025 24 6 0.000000100 -0.000000931 -0.000000522 25 6 0.000000500 0.000000212 0.000002236 26 6 0.000000099 -0.000001587 -0.000000659 27 6 -0.000000050 -0.000000221 -0.000000310 28 6 0.000000107 -0.000001473 -0.000000485 29 6 0.000000005 -0.000000125 -0.000000146 30 6 0.000000076 -0.000000744 -0.000000252 31 6 0.000000149 -0.000000597 -0.000000088 32 1 -0.000000197 -0.000000322 -0.000001026 33 1 0.000000300 -0.000000635 0.000000627 34 1 0.000000243 -0.000000836 0.000000355 35 1 -0.000000511 0.000000992 -0.000001063 36 1 -0.000000552 0.000001080 -0.000001337 37 1 -0.000000611 0.000000448 -0.000001913 38 1 0.000000092 0.000000860 0.000000911 39 1 -0.000000247 0.000001877 0.000000357 40 1 -0.000000193 0.000000467 -0.000000417 41 1 -0.000000398 0.000002617 0.000000323 42 1 0.000000601 -0.000000735 0.000001445 43 1 0.000000162 -0.000002325 -0.000001013 44 1 0.000000614 0.000000989 0.000002840 45 1 0.000000154 -0.000002133 -0.000000885 46 1 -0.000000111 0.000000253 -0.000000205 47 1 0.000000216 -0.000001960 -0.000000592 48 1 -0.000000065 0.000000453 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002842 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000055 Search for a local minimum. Step number 180 out of a maximum of 288 All quantities 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= 3.09D-11 DEPred=-1.58D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.46403158D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 -0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00001 0.00001 3.12069 D3 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D4 3.13416 -0.00000 0.00000 0.00001 0.00001 3.13417 D5 -2.80321 0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 -0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 -0.00000 0.00000 -0.00000 -0.00000 3.11056 D9 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 0.00000 0.00000 0.00000 0.00000 -0.98616 D11 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-0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.006573D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595298 2.560094 2 9 0 -3.572667 -1.272264 1.666709 3 9 0 -6.950206 -1.307316 -1.571078 4 8 0 -0.926176 0.488299 -1.189487 5 7 0 -2.337250 2.045228 0.855976 6 7 0 1.552300 -0.731095 0.280551 7 7 0 -2.056195 2.825216 -0.211335 8 7 0 -3.813794 3.660732 0.926680 9 7 0 8.536344 1.812193 -1.368964 10 6 0 -1.598769 -0.113587 -0.111400 11 6 0 -0.842048 -1.436829 0.230525 12 6 0 -1.565813 0.843140 1.104100 13 6 0 -3.049142 -0.441380 -0.492669 14 6 0 -0.675950 -2.318589 -1.010152 15 6 0 0.497083 -1.198520 0.876663 16 6 0 -3.964458 -0.998947 0.401757 17 6 0 -3.519976 -0.193040 -1.784363 18 6 0 2.634597 -0.650793 1.128933 19 6 0 -5.275867 -1.299032 0.071118 20 6 0 -4.827797 -0.476982 -2.166573 21 6 0 -3.386778 2.555504 1.518560 22 6 0 2.388947 -1.078344 2.411132 23 6 0 -5.685239 -1.026157 -1.225830 24 6 0 3.909278 -0.131163 0.612458 25 6 0 -2.971914 3.777367 -0.126777 26 6 0 5.071599 -0.109643 1.399205 27 6 0 3.974887 0.359379 -0.700586 28 6 0 6.261741 0.388749 0.895852 29 6 0 5.160126 0.859839 -1.215765 30 6 0 6.313204 0.878166 -0.418291 31 6 0 7.538601 1.392802 -0.942212 32 1 0 -1.464039 -1.965966 0.958890 33 1 0 -0.528806 1.131598 1.293862 34 1 0 -1.974404 0.369028 1.996213 35 1 0 -0.042104 -1.822153 -1.746428 36 1 0 -1.646865 -2.529384 -1.465654 37 1 0 -0.212384 -3.269212 -0.733930 38 1 0 -1.187111 1.430094 -1.201671 39 1 0 -2.826934 0.228623 -2.503489 40 1 0 -5.949624 -1.729872 0.802054 41 1 0 -5.179904 -0.279684 -3.172799 42 1 0 -3.793318 2.101900 2.411763 43 1 0 3.058307 -1.114279 3.258707 44 1 0 -3.024289 4.579914 -0.849819 45 1 0 5.054314 -0.489590 2.415243 46 1 0 3.078633 0.343103 -1.310276 47 1 0 7.153817 0.399595 1.512881 48 1 0 5.198833 1.237895 -2.231897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439091 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076671 3.631707 6.197540 2.932418 0.000000 6 N 2.562273 5.336627 8.720846 3.129021 4.813281 7 N 5.930674 4.755636 6.548134 2.773970 1.351490 8 N 7.158648 4.994019 6.384150 4.783392 2.189757 9 N 9.352238 12.859134 15.798905 9.556369 11.101338 10 C 3.861740 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089658 6.369626 2.393665 3.840773 12 C 3.673142 2.969667 6.385352 2.407404 1.449722 13 C 5.018739 2.372205 4.138974 2.420092 2.916994 14 C 3.916893 4.080607 6.379937 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023243 4.307640 16 C 5.231482 1.352149 3.591915 3.738331 3.481540 17 C 6.260151 3.616268 3.612973 2.746980 3.657879 18 C 2.537916 6.261435 9.979455 4.399057 5.662358 19 C 6.538937 2.333992 2.345268 4.868624 4.520570 20 C 7.406451 4.111189 2.355565 4.136316 4.658344 21 C 5.961494 3.835141 6.096331 4.202549 1.341979 22 C 1.712089 6.011041 10.155304 5.138956 5.874704 23 C 7.499627 3.590308 1.341039 4.994355 4.997635 24 C 3.978994 7.641535 11.139100 5.197341 6.619296 25 C 7.073806 5.392242 6.615649 4.016512 2.090194 26 C 4.702538 8.726201 12.441092 6.559890 7.734959 27 C 4.976474 8.076628 11.085724 4.927074 6.716252 28 C 6.077493 10.003438 13.546878 7.484964 8.757177 29 C 6.294000 9.440138 12.307841 6.097689 7.868157 30 C 6.766619 10.329667 13.491600 7.290772 8.821345 31 C 8.191202 11.720466 14.751665 8.516555 10.059401 32 H 2.768308 2.329924 6.077219 3.305788 4.106429 33 H 3.272548 3.896493 7.442483 2.595912 2.072904 34 H 3.416591 2.314489 6.347779 3.355845 2.059476 35 H 4.387108 4.941331 6.929478 2.535734 5.195847 36 H 4.784287 3.885970 5.443344 3.114815 5.176260 37 H 3.821659 4.587196 7.067396 3.851742 5.940212 38 H 5.206637 4.606649 6.390863 0.977350 2.436210 39 H 6.469802 4.494366 4.497763 2.325277 3.850435 40 H 6.940887 2.570400 2.609880 5.841365 5.225278 41 H 8.361931 5.195118 2.599135 4.755788 5.451323 42 H 5.869974 3.462481 6.119781 4.877830 2.131624 43 H 2.446470 6.821235 11.114604 6.183106 6.698331 44 H 8.006791 6.393874 7.112842 4.610724 3.131517 45 H 4.433280 8.694693 12.675485 7.051000 7.968176 46 H 4.908833 7.464024 10.167079 4.009260 6.076320 47 H 6.775794 10.857083 14.537806 8.520384 9.655049 48 H 7.117699 9.921656 12.430363 6.258135 8.184088 6 7 8 9 10 6 N 0.000000 7 N 5.090239 0.000000 8 N 6.964236 2.254400 0.000000 9 N 7.613546 10.703654 12.696967 0.000000 10 C 3.234837 2.975868 4.497714 10.392815 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588743 2.428883 3.608839 10.445511 1.547208 13 C 4.674941 3.425747 4.407558 11.835116 1.535057 14 C 3.025086 5.385343 7.024931 10.102399 2.553700 15 C 1.298968 4.888090 6.496036 8.873385 2.558503 16 C 5.524586 4.317589 4.691573 12.934760 2.577534 17 C 5.502849 3.704989 4.720979 12.228997 2.548756 18 C 1.377523 5.990200 7.759633 6.865595 4.443917 19 C 6.854946 5.239799 5.241079 14.231329 3.867771 20 C 6.838028 4.733840 5.264702 13.582222 3.844791 21 C 6.060436 2.199030 1.324460 12.290286 3.602470 22 C 2.315154 6.471043 7.945844 7.773983 4.816202 23 C 7.398528 5.388157 5.486577 14.502763 4.332895 24 C 2.454675 6.708627 8.609474 5.395591 5.555435 25 C 6.400051 1.323738 1.353565 11.740739 4.126171 26 C 3.744737 7.874813 9.663809 4.833288 6.839279 27 C 2.832083 6.534039 8.614550 4.833662 5.624631 28 C 4.879701 8.737865 10.593546 3.511325 7.940686 29 C 4.217398 7.546316 9.641904 3.511309 6.917358 30 C 5.073885 8.595387 10.588092 2.592014 7.979791 31 C 6.468531 9.728623 11.726599 1.163399 9.297901 32 H 3.329166 4.967444 6.097714 10.940797 2.143591 33 H 2.971098 2.732559 4.162029 9.472633 2.161034 34 H 4.073255 3.303456 3.919512 11.130273 2.194551 35 H 2.800209 5.292552 7.171692 9.324201 2.831204 36 H 4.064200 5.514763 6.981145 11.070518 2.769908 37 H 3.253508 6.388645 7.984478 10.137267 3.502509 38 H 3.791053 1.918968 4.050320 9.732397 1.934193 39 H 5.277274 3.548282 4.951699 11.529047 2.710643 40 H 7.586064 6.077382 5.799647 15.069930 4.730403 41 H 7.579707 5.307374 5.847979 13.991612 4.714263 42 H 6.414324 3.228223 2.153102 12.899550 4.011332 43 H 3.359212 7.329321 8.687051 7.745222 5.835012 44 H 7.101388 2.103291 2.150387 11.898656 4.960476 45 H 4.108448 8.273222 9.903754 5.634089 7.126627 46 H 2.452412 5.808185 7.969704 5.652281 4.850150 47 H 5.845862 9.678889 11.457187 3.494545 8.916805 48 H 4.846290 7.696603 9.852624 3.494774 7.247786 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069812 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814345 4.491182 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834034 5.829748 20 C 4.749061 4.804223 2.442711 4.686861 6.175455 21 C 4.906466 2.533748 3.624963 6.123704 5.439586 22 C 3.914446 4.586999 6.197628 4.757834 2.438891 23 C 5.074064 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582795 7.052457 5.333105 3.584987 25 C 5.643744 3.478774 4.235289 6.573620 6.148194 26 C 6.172394 6.711939 8.344799 6.612016 4.731268 27 C 5.224576 5.847245 7.072583 5.375651 4.124305 28 C 7.364727 7.843497 9.450378 7.687267 5.979220 29 C 6.587301 7.114796 8.343149 6.648644 5.509907 30 C 7.548364 8.024825 9.455171 7.708295 6.310055 31 C 8.922858 9.347721 10.754842 9.014315 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797432 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829551 4.236449 3.133504 35 H 2.167193 4.189389 3.538463 1.091014 2.749590 36 H 2.172195 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012734 1.093103 2.717557 38 H 3.223275 2.409256 2.733544 3.788217 3.750412 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607345 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931641 6.400642 5.626442 43 H 4.948403 5.464093 7.199066 5.798120 3.498729 44 H 6.490803 4.461887 5.034042 7.289016 6.983631 45 H 6.359036 6.879052 8.609546 6.922030 4.861910 46 H 4.573179 5.258340 6.231655 4.612111 3.718025 47 H 8.303659 8.740469 10.432155 8.663687 6.875381 48 H 7.050527 7.552825 8.594998 6.975265 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299016 6.832942 4.530033 4.985249 22 C 6.664057 7.300775 1.373746 8.017091 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806561 1.470228 9.274905 9.174916 25 C 4.906901 4.337292 7.253853 5.578279 5.069966 26 C 9.134336 9.162817 2.510949 10.499929 10.528426 27 C 8.129786 7.592938 2.482733 9.429863 8.963028 28 C 10.331746 10.158938 3.780363 11.689533 11.537148 29 C 9.451429 8.762194 3.762700 10.734373 10.121746 30 C 10.479808 9.985242 4.273612 11.801961 11.358469 31 C 11.825696 11.203403 5.702207 13.133294 12.566740 32 H 2.738179 3.859479 4.307831 3.970262 4.827056 33 H 4.139901 4.491908 3.634727 5.471532 5.748345 34 H 2.893780 4.122799 4.799490 4.169901 5.117263 35 H 4.547222 3.840708 4.099331 5.565016 4.988874 36 H 3.346745 3.011416 5.347139 4.128571 3.849932 37 H 4.530115 4.637500 4.293213 5.492592 5.581313 38 H 4.023044 2.901096 4.936320 5.077997 4.221679 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699280 4.790506 7.109224 4.386675 5.355552 43 H 7.582527 8.339967 2.220426 8.924871 9.593251 44 H 5.794313 4.888780 7.956051 6.362369 5.527991 45 H 9.254828 9.552125 2.745107 10.623689 10.892627 46 H 7.371383 6.637308 2.671093 8.625691 7.994837 47 H 11.260842 11.187176 4.655543 12.627790 12.564468 48 H 9.793136 8.846779 4.630079 11.020855 10.172433 21 22 23 24 25 21 C 0.000000 22 C 6.881898 0.000000 23 C 5.063881 8.855659 0.000000 24 C 7.827619 2.538461 9.809948 0.000000 25 C 2.090980 7.665360 5.625291 7.948200 0.000000 26 C 8.869125 3.026384 11.110372 1.403718 9.062867 27 C 7.996354 3.776909 9.773108 1.403218 7.763372 28 C 9.908405 4.409871 12.216130 2.425840 9.888826 29 C 9.132435 4.958868 11.008135 2.426748 8.707924 30 C 10.032671 5.218559 12.175434 2.803578 9.731586 31 C 11.259270 6.623474 13.446254 4.232192 10.808423 32 H 4.945082 4.212170 4.845078 5.688501 6.036409 33 H 3.200937 3.826933 6.131359 4.664275 3.871316 34 H 2.646437 4.615829 5.108659 6.064873 4.137498 35 H 6.403972 4.873250 5.722727 4.902776 6.523931 36 H 6.147269 5.781242 4.315748 6.398494 6.582056 37 H 7.005554 4.632304 5.935099 5.352402 7.591964 38 H 3.674880 5.668579 5.125126 5.630432 3.138569 39 H 4.680243 7.284715 3.372950 7.430687 4.273566 40 H 5.044403 8.517358 2.162736 9.989482 6.329231 41 H 5.767359 9.439578 2.145524 9.847002 5.532913 42 H 1.081130 6.952291 5.157149 8.219127 3.150568 43 H 7.618040 1.080610 9.826925 2.948441 8.470731 44 H 3.136696 8.482500 6.216918 8.509221 1.081487 45 H 9.018241 2.729621 11.352679 2.165551 9.438704 46 H 7.395848 4.042902 8.870595 2.147512 7.057192 47 H 10.758815 5.069038 13.205101 3.408739 10.799456 48 H 9.461223 5.900690 11.162488 3.409931 8.811445 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737273 4.985719 6.842642 6.223827 7.057534 34 H 7.087432 6.531989 8.309348 7.839593 8.647167 35 H 6.243208 4.689252 7.183884 5.876894 7.031757 36 H 7.694174 6.366661 8.754327 7.608180 8.721872 37 H 6.515644 5.540850 7.612566 6.793018 7.738454 38 H 6.950308 5.295634 7.808289 6.372818 7.561284 39 H 8.816590 7.037920 9.704904 8.114789 9.397450 40 H 11.155674 10.252747 12.394143 11.584677 12.596350 41 H 11.226105 9.504232 12.161905 10.585118 11.875161 42 H 9.192548 8.547989 10.311987 9.739910 10.566386 43 H 2.918970 4.322938 4.254899 5.323127 5.299481 44 H 9.622549 8.174573 10.336517 8.997640 10.053752 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375637 3.252963 0.000000 34 H 10.008982 2.605515 1.778923 0.000000 35 H 8.273438 3.059628 4.266718 4.747886 0.000000 36 H 10.001515 2.495852 4.718874 4.526875 1.776025 37 H 9.047404 2.476030 4.855840 4.878030 1.774296 38 H 8.729648 4.034592 2.598105 3.460080 3.490688 39 H 10.546905 4.319927 4.529528 4.581904 3.540352 40 H 13.954417 4.494531 6.149403 4.651211 6.434443 41 H 13.020487 5.807069 6.601173 6.116759 5.550741 42 H 11.839103 4.907537 3.584443 2.546365 6.838154 43 H 6.633717 5.144526 4.666043 5.396506 5.930010 44 H 11.033624 6.968096 4.765888 5.189771 7.119255 45 H 4.581220 6.840290 5.920893 7.093356 6.713323 46 H 4.596591 5.578242 4.518503 6.038769 3.823292 47 H 2.676191 8.953783 7.720524 9.141060 8.206129 48 H 2.676153 8.052311 6.726673 8.371809 6.088267 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174314 4.711905 2.413976 0.000000 40 H 4.929042 6.135530 6.056552 4.951112 0.000000 41 H 4.523037 6.289802 4.769809 2.498563 4.300578 42 H 6.410181 7.181038 4.505613 5.348156 4.682232 43 H 6.816212 5.593059 6.662761 8.345199 9.357186 44 H 7.267646 8.338406 3.663385 4.659110 7.148404 45 H 8.007991 6.736594 7.464760 9.317930 11.190502 46 H 5.532238 4.920548 4.403398 6.025992 9.500978 47 H 9.741796 8.530488 8.831863 10.759919 13.294362 48 H 7.851312 7.199944 6.471367 8.093536 11.928982 41 42 43 44 45 41 H 0.000000 42 H 6.227511 0.000000 43 H 10.484700 7.616160 0.000000 44 H 5.801603 4.167719 9.289876 0.000000 45 H 11.662311 9.219351 2.255152 10.080890 0.000000 46 H 8.488833 8.010659 4.795830 7.443671 4.298394 47 H 13.211271 11.115107 4.702438 11.253944 2.452105 48 H 10.531217 10.157208 6.345180 8.983260 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743430 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710635039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000001 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3140. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1407 335. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3140. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2531 2037. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001547 -0.000000985 2 9 -0.000000052 -0.000000406 -0.000000436 3 9 -0.000000395 0.000001967 -0.000000072 4 8 0.000000050 0.000000723 0.000000254 5 7 0.000000733 -0.000000335 0.000001426 6 7 -0.000000084 -0.000000359 -0.000000603 7 7 -0.000000025 0.000000329 0.000001940 8 7 0.000000558 0.000000208 0.000001977 9 7 0.000000155 -0.000000513 0.000000045 10 6 0.000000057 0.000000233 0.000000038 11 6 -0.000000243 -0.000000004 -0.000000804 12 6 0.000000180 -0.000000259 0.000000700 13 6 -0.000000163 0.000000694 0.000000013 14 6 -0.000000519 0.000000710 -0.000001315 15 6 -0.000000152 -0.000000538 -0.000000853 16 6 -0.000000130 0.000000373 -0.000000169 17 6 -0.000000269 0.000001541 0.000000140 18 6 0.000000054 -0.000001009 -0.000000646 19 6 -0.000000213 0.000000773 -0.000000229 20 6 -0.000000319 0.000001988 0.000000203 21 6 0.000000724 -0.000000405 0.000001668 22 6 0.000000090 -0.000001779 -0.000001053 23 6 -0.000000296 0.000001603 -0.000000059 24 6 -0.000000051 -0.000000985 -0.000000597 25 6 0.000000622 0.000000901 0.000002594 26 6 0.000000141 -0.000001582 -0.000000676 27 6 -0.000000021 -0.000000212 -0.000000262 28 6 0.000000174 -0.000001489 -0.000000552 29 6 -0.000000024 -0.000000088 -0.000000096 30 6 0.000000079 -0.000000736 -0.000000226 31 6 0.000000026 -0.000000678 -0.000000056 32 1 -0.000000248 -0.000000317 -0.000001031 33 1 0.000000293 -0.000000680 0.000000652 34 1 0.000000265 -0.000000826 0.000000361 35 1 -0.000000460 0.000001015 -0.000001139 36 1 -0.000000584 0.000001105 -0.000001323 37 1 -0.000000595 0.000000456 -0.000001897 38 1 0.000000057 0.000000885 0.000000838 39 1 -0.000000254 0.000001855 0.000000383 40 1 -0.000000209 0.000000465 -0.000000412 41 1 -0.000000403 0.000002611 0.000000338 42 1 0.000000530 -0.000000844 0.000001645 43 1 0.000000154 -0.000002343 -0.000001041 44 1 0.000000590 0.000000916 0.000002907 45 1 0.000000175 -0.000002195 -0.000000882 46 1 -0.000000098 0.000000287 -0.000000189 47 1 0.000000193 -0.000001988 -0.000000611 48 1 -0.000000065 0.000000479 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002907 RMS 0.000000900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000062 Search for a local minimum. Step number 181 out of a maximum of 288 All quantities 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= 5.37D-11 DEPred=-2.01D-11 R=-2.67D+00 Trust test=-2.67D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-5.47487879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 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 0.000319 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.347567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763584 -1.595309 2.560101 2 9 0 -3.572669 -1.272249 1.666720 3 9 0 -6.950208 -1.307326 -1.571065 4 8 0 -0.926173 0.488278 -1.189495 5 7 0 -2.337238 2.045236 0.855953 6 7 0 1.552295 -0.731093 0.280560 7 7 0 -2.056173 2.825216 -0.211361 8 7 0 -3.813777 3.660747 0.926633 9 7 0 8.536326 1.812232 -1.368953 10 6 0 -1.598768 -0.113593 -0.111401 11 6 0 -0.842051 -1.436834 0.230538 12 6 0 -1.565810 0.843146 1.104091 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675956 -2.318606 -1.010131 15 6 0 0.497080 -1.198522 0.876673 16 6 0 -3.964459 -0.998944 0.401765 17 6 0 -3.519976 -0.193059 -1.784362 18 6 0 2.634596 -0.650798 1.128937 19 6 0 -5.275869 -1.299029 0.071130 20 6 0 -4.827798 -0.477001 -2.166569 21 6 0 -3.386770 2.555521 1.518524 22 6 0 2.388951 -1.078357 2.411135 23 6 0 -5.685241 -1.026165 -1.225820 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971886 3.777374 -0.126816 26 6 0 5.071617 -0.109723 1.399178 27 6 0 3.974857 0.359468 -0.700550 28 6 0 6.261756 0.388678 0.895826 29 6 0 5.160093 0.859938 -1.215727 30 6 0 6.313193 0.878186 -0.418284 31 6 0 7.538586 1.392832 -0.942203 32 1 0 -1.464043 -1.965961 0.958908 33 1 0 -0.528801 1.131600 1.293852 34 1 0 -1.974405 0.369045 1.996207 35 1 0 -0.042109 -1.822178 -1.746412 36 1 0 -1.646871 -2.529403 -1.465630 37 1 0 -0.212392 -3.269227 -0.733899 38 1 0 -1.187102 1.430075 -1.201688 39 1 0 -2.826933 0.228595 -2.503492 40 1 0 -5.949626 -1.729861 0.802071 41 1 0 -5.179905 -0.279712 -3.172796 42 1 0 -3.793320 2.101926 2.411727 43 1 0 3.058314 -1.114291 3.258708 44 1 0 -3.024251 4.579916 -0.849864 45 1 0 5.054354 -0.489747 2.415188 46 1 0 3.078587 0.343253 -1.310217 47 1 0 7.153850 0.399461 1.512831 48 1 0 5.198780 1.238064 -2.231834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439097 0.000000 3 F 8.755116 4.678916 0.000000 4 O 4.610432 4.273331 6.297522 0.000000 5 N 5.076690 3.631713 6.197546 2.932419 0.000000 6 N 2.562273 5.336622 8.720843 3.129014 4.813267 7 N 5.930689 4.755646 6.548151 2.773973 1.351490 8 N 7.158672 4.994028 6.384156 4.783389 2.189758 9 N 9.352237 12.859125 15.798900 9.556356 11.101301 10 C 3.861749 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089656 6.369625 2.393664 3.840773 12 C 3.673160 2.969668 6.385353 2.407406 1.449722 13 C 5.018745 2.372205 4.138974 2.420093 2.916998 14 C 3.916885 4.080605 6.379936 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307639 16 C 5.231487 1.352148 3.591915 3.738332 3.481547 17 C 6.260156 3.616268 3.612973 2.746981 3.657882 18 C 2.537916 6.261433 9.979454 4.399056 5.662354 19 C 6.538941 2.333991 2.345268 4.868624 4.520576 20 C 7.406455 4.111189 2.355565 4.136317 4.658348 21 C 5.961519 3.835146 6.096330 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138962 5.874716 23 C 7.499631 3.590307 1.341039 4.994356 4.997641 24 C 3.978994 7.641531 11.139098 5.197336 6.619283 25 C 7.073824 5.392254 6.615668 4.016513 2.090195 26 C 4.702538 8.726209 12.441096 6.559902 7.734991 27 C 4.976473 8.076609 11.085714 4.927043 6.716179 28 C 6.077493 10.003443 13.546881 7.484972 8.757195 29 C 6.293999 9.440119 12.307831 6.097660 7.868085 30 C 6.766618 10.329659 13.491596 7.290762 8.821317 31 C 8.191201 11.720457 14.751660 8.516543 10.059369 32 H 2.768307 2.329921 6.077217 3.305787 4.106431 33 H 3.272564 3.896492 7.442485 2.595916 2.072904 34 H 3.416613 2.314488 6.347776 3.355847 2.059477 35 H 4.387102 4.941330 6.929477 2.535731 5.195845 36 H 4.784280 3.885967 5.443342 3.114812 5.176261 37 H 3.821644 4.587194 7.067394 3.851739 5.940212 38 H 5.206648 4.606652 6.390868 0.977350 2.436211 39 H 6.469808 4.494366 4.497763 2.325277 3.850436 40 H 6.940890 2.570399 2.609880 5.841366 5.225285 41 H 8.361935 5.195118 2.599135 4.755789 5.451326 42 H 5.870003 3.462482 6.119769 4.877826 2.131624 43 H 2.446471 6.821240 11.114607 6.183112 6.698345 44 H 8.006808 6.393888 7.112867 4.610725 3.131518 45 H 4.433281 8.694713 12.675494 7.051026 7.968249 46 H 4.908832 7.463993 10.167063 4.009202 6.076199 47 H 6.775795 10.857095 14.537813 8.520401 9.655093 48 H 7.117698 9.921629 12.430348 6.258091 8.183980 6 7 8 9 10 6 N 0.000000 7 N 5.090222 0.000000 8 N 6.964222 2.254399 0.000000 9 N 7.613547 10.703606 12.696919 0.000000 10 C 3.234831 2.975871 4.497713 10.392804 0.000000 11 C 2.496691 4.453587 5.941467 10.053296 1.562212 12 C 3.588733 2.428883 3.608840 10.445488 1.547209 13 C 4.674936 3.425758 4.407560 11.835107 1.535057 14 C 3.025091 5.385344 7.024930 10.102411 2.553699 15 C 1.298968 4.888086 6.496036 8.873385 2.558503 16 C 5.524582 4.317601 4.691579 12.934751 2.577534 17 C 5.502846 3.705002 4.720978 12.228990 2.548756 18 C 1.377523 5.990191 7.759630 6.865595 4.443917 19 C 6.854942 5.239814 5.241086 14.231322 3.867771 20 C 6.838025 4.733855 5.264703 13.582216 3.844791 21 C 6.060424 2.199029 1.324461 12.290249 3.602468 22 C 2.315154 6.471050 7.945860 7.773982 4.816208 23 C 7.398525 5.388172 5.486582 14.502757 4.332896 24 C 2.454675 6.708607 8.609460 5.395591 5.555430 25 C 6.400034 1.323738 1.353564 11.740683 4.126174 26 C 3.744735 7.874840 9.663849 4.833288 6.839291 27 C 2.832086 6.533953 8.614464 4.833661 5.624605 28 C 4.879699 8.737879 10.593571 3.511325 7.940693 29 C 4.217400 7.546228 9.641814 3.511309 6.917333 30 C 5.073885 8.595349 10.588057 2.592014 7.979782 31 C 6.468531 9.728579 11.726556 1.163399 9.297891 32 H 3.329167 4.967447 6.097716 10.940799 2.143590 33 H 2.971084 2.732557 4.162031 9.472609 2.161034 34 H 4.073249 3.303456 3.919513 11.130255 2.194551 35 H 2.800215 5.292552 7.171688 9.324214 2.831203 36 H 4.064205 5.514768 6.981143 11.070531 2.769907 37 H 3.253517 6.388647 7.984477 10.137287 3.502508 38 H 3.791042 1.918971 4.050317 9.732373 1.934194 39 H 5.277270 3.548292 4.951695 11.529039 2.710643 40 H 7.586061 6.077397 5.799657 15.069923 4.730404 41 H 7.579704 5.307389 5.847978 13.991607 4.714264 42 H 6.414317 3.228223 2.153102 12.899521 4.011329 43 H 3.359212 7.329330 8.687071 7.745218 5.835018 44 H 7.101369 2.103291 2.150387 11.898591 4.960480 45 H 4.108443 8.273290 9.903845 5.634089 7.126652 46 H 2.452419 5.808044 7.969563 5.652280 4.850104 47 H 5.845859 9.678928 11.457245 3.494545 8.916820 48 H 4.846294 7.696474 9.852487 3.494774 7.247750 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814343 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438822 4.406865 2.451882 4.834032 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439586 22 C 3.914446 4.587011 6.197633 4.757828 2.438891 23 C 5.074063 5.088470 2.797945 5.177824 6.532326 24 C 4.942240 5.582788 7.052454 5.333108 3.584987 25 C 5.643745 3.478775 4.235299 6.573622 6.148191 26 C 6.172391 6.711965 8.344808 6.611998 4.731267 27 C 5.224580 5.847193 7.072564 5.375684 4.124306 28 C 7.364725 7.843513 9.450384 7.687256 5.979219 29 C 6.587305 7.114746 8.343130 6.648675 5.509908 30 C 7.548364 8.024807 9.455164 7.708304 6.310055 31 C 8.922859 9.347700 10.754834 9.014326 7.720507 32 H 1.094245 2.814696 2.635134 2.150012 2.107542 33 H 2.797429 1.092979 3.466707 4.151374 2.579910 34 H 2.767853 1.089768 2.829549 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703355 4.012732 1.093103 2.717556 38 H 3.223274 2.409257 2.733547 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147799 5.092094 3.427727 5.607343 6.468996 41 H 5.633701 5.710889 3.427738 5.396273 7.033532 42 H 5.098077 2.873368 3.931633 6.400638 5.626444 43 H 4.948404 5.464106 7.199072 5.798114 3.498729 44 H 6.490805 4.461888 5.034054 7.289018 6.983627 45 H 6.359030 6.879110 8.609565 6.921992 4.861906 46 H 4.573187 5.258250 6.231622 4.612172 3.718028 47 H 8.303656 8.740503 10.432167 8.663665 6.875379 48 H 7.050532 7.552750 8.594969 6.975312 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299011 6.832943 4.530034 4.985245 22 C 6.664060 7.300779 1.373746 8.017094 8.567291 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274902 9.174914 25 C 4.906914 4.337303 7.253845 5.578296 5.069981 26 C 9.134343 9.162824 2.510949 10.499935 10.528431 27 C 8.129768 7.592922 2.482733 9.429849 8.963015 28 C 10.331751 10.158943 3.780362 11.689537 11.537152 29 C 9.451412 8.762178 3.762700 10.734359 10.121733 30 C 10.479801 9.985236 4.273612 11.801955 11.358464 31 C 11.825688 11.203396 5.702207 13.133287 12.566734 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491910 3.634724 5.471532 5.748347 34 H 2.893779 4.122797 4.799493 4.169899 5.117260 35 H 4.547220 3.840707 4.099331 5.565015 4.988873 36 H 3.346742 3.011414 5.347139 4.128568 3.849930 37 H 4.530113 4.637498 4.293213 5.492590 5.581311 38 H 4.023047 2.901099 4.936316 5.078001 4.221682 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699274 4.790494 7.109229 4.386666 5.355539 43 H 7.582531 8.339972 2.220425 8.924875 9.593255 44 H 5.794329 4.888795 7.956040 6.362391 5.528011 45 H 9.254845 9.552140 2.745106 10.623703 10.892639 46 H 7.371355 6.637279 2.671094 8.625668 7.994815 47 H 11.260853 11.187186 4.655543 12.627799 12.564477 48 H 9.793111 8.846754 4.630079 11.020834 10.172413 21 22 23 24 25 21 C 0.000000 22 C 6.881916 0.000000 23 C 5.063880 8.855662 0.000000 24 C 7.827609 2.538461 9.809946 0.000000 25 C 2.090980 7.665370 5.625308 7.948179 0.000000 26 C 8.869165 3.026385 11.110377 1.403718 9.062899 27 C 7.996280 3.776907 9.773095 1.403218 7.763279 28 C 9.908431 4.409872 12.216133 2.425840 9.888843 29 C 9.132360 4.958865 11.008123 2.426748 8.707827 30 C 10.032644 5.218557 12.175429 2.803577 9.731543 31 C 11.259237 6.623472 13.446248 4.232192 10.808373 32 H 4.945083 4.212170 4.845076 5.688502 6.036413 33 H 3.200940 3.826945 6.131360 4.664265 3.871316 34 H 2.646438 4.615844 5.108657 6.064869 4.137500 35 H 6.403968 4.873245 5.722726 4.902779 6.523930 36 H 6.147266 5.781237 4.315746 6.398498 6.582060 37 H 7.005553 4.632293 5.935098 5.352408 7.591965 38 H 3.674877 5.668586 5.125130 5.630422 3.138569 39 H 4.680237 7.284719 3.372950 7.430685 4.273573 40 H 5.044406 8.517360 2.162736 9.989479 6.329249 41 H 5.767354 9.439581 2.145524 9.847000 5.532927 42 H 1.081130 6.952314 5.157138 8.219123 3.150568 43 H 7.618062 1.080610 9.826928 2.948439 8.470742 44 H 3.136696 8.482507 6.216941 8.509197 1.081487 45 H 9.018328 2.729625 11.352691 2.165551 9.438784 46 H 7.395725 4.042899 8.870575 2.147512 7.057042 47 H 10.758871 5.069039 13.205109 3.408739 10.799504 48 H 9.461107 5.900687 11.162469 3.409931 8.811299 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522894 8.394714 33 H 5.737304 4.985656 6.842662 6.223769 7.057514 34 H 7.087461 6.531946 8.309367 7.839551 8.647154 35 H 6.243191 4.689288 7.183872 5.876928 7.031767 36 H 7.694157 6.366691 8.754316 7.608209 8.721881 37 H 6.515615 5.540902 7.612547 6.793068 7.738469 38 H 6.950327 5.295580 7.808301 6.372765 7.561265 39 H 8.816598 7.037903 9.704909 8.114772 9.397444 40 H 11.155680 10.252733 12.394146 11.584664 12.596345 41 H 11.226110 9.504221 12.161909 10.585107 11.875157 42 H 9.192593 8.547924 10.312019 9.739844 10.566366 43 H 2.918972 4.322932 4.254899 5.323122 5.299478 44 H 9.622577 8.174472 10.336529 8.997532 10.053702 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375614 3.252960 0.000000 34 H 10.008966 2.605516 1.778922 0.000000 35 H 8.273450 3.059628 4.266717 4.747886 0.000000 36 H 10.001526 2.495851 4.718873 4.526875 1.776026 37 H 9.047422 2.476030 4.855838 4.878031 1.774296 38 H 8.729625 4.034592 2.598108 3.460082 3.490685 39 H 10.546898 4.319926 4.529531 4.581902 3.540351 40 H 13.954410 4.494529 6.149403 4.651209 6.434442 41 H 13.020482 5.807068 6.601175 6.116756 5.550740 42 H 11.839077 4.907537 3.584447 2.546367 6.838150 43 H 6.633714 5.144525 4.666056 5.396523 5.930004 44 H 11.033565 6.968100 4.765887 5.189772 7.119254 45 H 4.581221 6.840282 5.920961 7.093414 6.713286 46 H 4.596591 5.578251 4.518397 6.038695 3.823362 47 H 2.676191 8.953778 7.720564 9.141096 8.206106 48 H 2.676153 8.052319 6.726588 8.371746 6.088320 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174312 4.711904 2.413979 0.000000 40 H 4.929040 6.135528 6.056557 4.951112 0.000000 41 H 4.523036 6.289801 4.769813 2.498564 4.300578 42 H 6.410175 7.181036 4.505610 5.348145 4.682226 43 H 6.816207 5.593048 6.662769 8.345204 9.357189 44 H 7.267651 8.338408 3.663386 4.659121 7.148426 45 H 8.007956 6.736532 7.464803 9.317946 11.190514 46 H 5.532292 4.920640 4.403301 6.025962 9.500957 47 H 9.741775 8.530451 8.831889 10.759930 13.294371 48 H 7.851358 7.200019 6.471288 8.093510 11.928962 41 42 43 44 45 41 H 0.000000 42 H 6.227497 0.000000 43 H 10.484704 7.616188 0.000000 44 H 5.801624 4.167719 9.289885 0.000000 45 H 11.662321 9.219442 2.255162 10.080968 0.000000 46 H 8.488814 8.010549 4.795824 7.443512 4.298394 47 H 13.211279 11.115167 4.702441 11.253990 2.452106 48 H 10.531199 10.157105 6.345174 8.983099 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743424 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711240555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000001 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2077. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3511 2965. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2077. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000044 -0.000001611 -0.000001133 2 9 -0.000000025 -0.000000387 -0.000000368 3 9 -0.000000379 0.000001985 -0.000000059 4 8 -0.000000212 0.000000931 0.000000384 5 7 0.000000018 0.000000105 0.000001264 6 7 -0.000000120 -0.000000444 -0.000000695 7 7 0.000000866 0.000000557 0.000001571 8 7 0.000000739 -0.000000100 0.000002929 9 7 0.000000084 -0.000000575 0.000000067 10 6 -0.000000162 0.000000400 0.000000051 11 6 -0.000000182 -0.000000000 -0.000000784 12 6 0.000000290 -0.000000524 0.000000454 13 6 -0.000000106 0.000000826 0.000000001 14 6 -0.000000448 0.000000648 -0.000001313 15 6 -0.000000064 -0.000000625 -0.000000743 16 6 -0.000000134 0.000000401 -0.000000260 17 6 -0.000000205 0.000001592 0.000000272 18 6 -0.000000052 -0.000001102 -0.000000792 19 6 -0.000000211 0.000000785 -0.000000254 20 6 -0.000000329 0.000001982 0.000000157 21 6 0.000000345 -0.000000259 0.000001856 22 6 0.000000056 -0.000001712 -0.000000807 23 6 -0.000000320 0.000001558 -0.000000023 24 6 0.000000112 -0.000000924 -0.000000514 25 6 0.000000491 0.000000129 0.000002215 26 6 0.000000092 -0.000001588 -0.000000659 27 6 -0.000000051 -0.000000222 -0.000000313 28 6 0.000000102 -0.000001471 -0.000000481 29 6 0.000000009 -0.000000129 -0.000000149 30 6 0.000000080 -0.000000743 -0.000000258 31 6 0.000000148 -0.000000596 -0.000000085 32 1 -0.000000186 -0.000000322 -0.000001029 33 1 0.000000299 -0.000000627 0.000000623 34 1 0.000000243 -0.000000838 0.000000353 35 1 -0.000000516 0.000000990 -0.000001055 36 1 -0.000000548 0.000001076 -0.000001339 37 1 -0.000000612 0.000000447 -0.000001916 38 1 0.000000097 0.000000850 0.000000928 39 1 -0.000000243 0.000001882 0.000000351 40 1 -0.000000191 0.000000468 -0.000000417 41 1 -0.000000396 0.000002617 0.000000323 42 1 0.000000607 -0.000000724 0.000001427 43 1 0.000000162 -0.000002322 -0.000001011 44 1 0.000000616 0.000000997 0.000002833 45 1 0.000000152 -0.000002127 -0.000000885 46 1 -0.000000112 0.000000250 -0.000000206 47 1 0.000000218 -0.000001958 -0.000000590 48 1 -0.000000065 0.000000451 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002929 RMS 0.000000899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000069 Search for a local minimum. Step number 182 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -4.55D-11 DEPred=-2.35D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-6.73643756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47467 0.52533 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30696 -0.00000 -0.00000 0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 -0.00000 0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04863 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 3.14087 D98 -0.00235 0.00000 -0.00000 0.00000 -0.00000 -0.00235 D99 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 D100 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D101 -3.13727 -0.00000 -0.00000 -0.00000 -0.00000 -3.13727 D102 0.00980 -0.00000 -0.00000 0.00000 -0.00000 0.00979 D103 0.00348 0.00000 -0.00000 0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 -0.00000 0.00000 -0.00000 -3.13265 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D106 -0.00158 -0.00000 0.00000 -0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00278 D108 3.14084 -0.00000 0.00000 -0.00000 0.00000 3.14084 D109 -0.00185 -0.00000 0.00000 -0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 -0.00000 0.00000 3.13437 D112 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 -0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 -0.00000 0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.085162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595304 2.560097 2 9 0 -3.572668 -1.272257 1.666714 3 9 0 -6.950207 -1.307320 -1.571072 4 8 0 -0.926174 0.488289 -1.189491 5 7 0 -2.337244 2.045232 0.855965 6 7 0 1.552297 -0.731094 0.280555 7 7 0 -2.056185 2.825216 -0.211348 8 7 0 -3.813786 3.660739 0.926657 9 7 0 8.536335 1.812211 -1.368959 10 6 0 -1.598768 -0.113590 -0.111400 11 6 0 -0.842050 -1.436831 0.230531 12 6 0 -1.565812 0.843142 1.104096 13 6 0 -3.049143 -0.441384 -0.492667 14 6 0 -0.675953 -2.318597 -1.010142 15 6 0 0.497081 -1.198521 0.876668 16 6 0 -3.964459 -0.998946 0.401761 17 6 0 -3.519976 -0.193049 -1.784363 18 6 0 2.634597 -0.650795 1.128935 19 6 0 -5.275868 -1.299031 0.071124 20 6 0 -4.827798 -0.476991 -2.166571 21 6 0 -3.386774 2.555512 1.518543 22 6 0 2.388949 -1.078350 2.411133 23 6 0 -5.685240 -1.026161 -1.225825 24 6 0 3.909276 -0.131163 0.612460 25 6 0 -2.971901 3.777370 -0.126796 26 6 0 5.071607 -0.109681 1.399192 27 6 0 3.974873 0.359421 -0.700569 28 6 0 6.261748 0.388715 0.895840 29 6 0 5.160111 0.859886 -1.215747 30 6 0 6.313198 0.878175 -0.418288 31 6 0 7.538594 1.392816 -0.942207 32 1 0 -1.464041 -1.965964 0.958898 33 1 0 -0.528803 1.131599 1.293857 34 1 0 -1.974405 0.369036 1.996211 35 1 0 -0.042107 -1.822165 -1.746420 36 1 0 -1.646868 -2.529393 -1.465642 37 1 0 -0.212388 -3.269219 -0.733915 38 1 0 -1.187106 1.430085 -1.201679 39 1 0 -2.826933 0.228610 -2.503490 40 1 0 -5.949625 -1.729866 0.802062 41 1 0 -5.179904 -0.279697 -3.172797 42 1 0 -3.793319 2.101912 2.411746 43 1 0 3.058311 -1.114285 3.258708 44 1 0 -3.024271 4.579915 -0.849841 45 1 0 5.054333 -0.489665 2.415217 46 1 0 3.078611 0.343174 -1.310248 47 1 0 7.153833 0.399531 1.512858 48 1 0 5.198808 1.237975 -2.231867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610428 4.273331 6.297522 0.000000 5 N 5.076680 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336625 8.720845 3.129018 4.813274 7 N 5.930681 4.755641 6.548142 2.773971 1.351490 8 N 7.158659 4.994024 6.384152 4.783390 2.189757 9 N 9.352237 12.859130 15.798902 9.556363 11.101320 10 C 3.861745 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673150 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916889 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231484 1.352149 3.591915 3.738331 3.481543 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261434 9.979455 4.399057 5.662356 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961506 3.835143 6.096331 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138959 5.874709 23 C 7.499629 3.590307 1.341039 4.994355 4.997637 24 C 3.978994 7.641534 11.139099 5.197338 6.619290 25 C 7.073814 5.392247 6.615658 4.016513 2.090195 26 C 4.702538 8.726205 12.441094 6.559896 7.734974 27 C 4.976473 8.076619 11.085719 4.927060 6.716217 28 C 6.077493 10.003440 13.546879 7.484968 8.757186 29 C 6.293999 9.440129 12.307836 6.097675 7.868123 30 C 6.766618 10.329663 13.491598 7.290767 8.821332 31 C 8.191202 11.720462 14.751662 8.516550 10.059386 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272556 3.896493 7.442484 2.595914 2.072904 34 H 3.416602 2.314489 6.347778 3.355846 2.059476 35 H 4.387105 4.941330 6.929478 2.535733 5.195846 36 H 4.784284 3.885969 5.443343 3.114813 5.176260 37 H 3.821652 4.587195 7.067395 3.851740 5.940212 38 H 5.206642 4.606651 6.390865 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869988 3.462482 6.119775 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183109 6.698337 44 H 8.006799 6.393880 7.112853 4.610724 3.131517 45 H 4.433281 8.694703 12.675490 7.051013 7.968211 46 H 4.908832 7.464009 10.167072 4.009233 6.076262 47 H 6.775795 10.857089 14.537809 8.520392 9.655070 48 H 7.117699 9.921643 12.430356 6.258114 8.184037 6 7 8 9 10 6 N 0.000000 7 N 5.090231 0.000000 8 N 6.964229 2.254399 0.000000 9 N 7.613546 10.703631 12.696945 0.000000 10 C 3.234834 2.975869 4.497714 10.392809 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588738 2.428883 3.608840 10.445500 1.547208 13 C 4.674939 3.425752 4.407559 11.835112 1.535057 14 C 3.025089 5.385343 7.024930 10.102405 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317595 4.691575 12.934756 2.577534 17 C 5.502848 3.704995 4.720979 12.228993 2.548756 18 C 1.377523 5.990195 7.759632 6.865595 4.443917 19 C 6.854944 5.239806 5.241082 14.231326 3.867771 20 C 6.838026 4.733847 5.264702 13.582219 3.844791 21 C 6.060430 2.199029 1.324460 12.290268 3.602469 22 C 2.315154 6.471047 7.945851 7.773982 4.816205 23 C 7.398526 5.388164 5.486579 14.502760 4.332895 24 C 2.454675 6.708618 8.609467 5.395591 5.555433 25 C 6.400043 1.323738 1.353564 11.740712 4.126173 26 C 3.744736 7.874826 9.663828 4.833288 6.839285 27 C 2.832084 6.533999 8.614509 4.833662 5.624619 28 C 4.879700 8.737872 10.593558 3.511325 7.940690 29 C 4.217399 7.546274 9.641861 3.511309 6.917346 30 C 5.073885 8.595369 10.588076 2.592014 7.979786 31 C 6.468531 9.728602 11.726579 1.163399 9.297897 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971091 2.732558 4.162030 9.472622 2.161034 34 H 4.073252 3.303456 3.919512 11.130264 2.194551 35 H 2.800212 5.292552 7.171690 9.324207 2.831203 36 H 4.064202 5.514765 6.981144 11.070524 2.769908 37 H 3.253512 6.388646 7.984478 10.137277 3.502509 38 H 3.791048 1.918970 4.050318 9.732385 1.934193 39 H 5.277272 3.548286 4.951697 11.529043 2.710643 40 H 7.586063 6.077389 5.799652 15.069927 4.730404 41 H 7.579706 5.307381 5.847978 13.991610 4.714263 42 H 6.414321 3.228223 2.153102 12.899536 4.011330 43 H 3.359212 7.329325 8.687060 7.745220 5.835015 44 H 7.101379 2.103291 2.150387 11.898625 4.960478 45 H 4.108446 8.273254 9.903797 5.634089 7.126639 46 H 2.452415 5.808118 7.969637 5.652280 4.850128 47 H 5.845861 9.678908 11.457215 3.494545 8.916812 48 H 4.846292 7.696542 9.852559 3.494774 7.247769 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587005 6.197630 4.757831 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582792 7.052456 5.333107 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711951 8.344803 6.612008 4.731268 27 C 5.224578 5.847221 7.072574 5.375667 4.124305 28 C 7.364726 7.843505 9.450381 7.687262 5.979220 29 C 6.587303 7.114772 8.343140 6.648659 5.509908 30 C 7.548364 8.024816 9.455168 7.708299 6.310055 31 C 8.922859 9.347711 10.754838 9.014320 7.720507 32 H 1.094245 2.814697 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766740 3.870757 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626443 43 H 4.948404 5.464099 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359033 6.879079 8.609555 6.922012 4.861909 46 H 4.573183 5.258297 6.231640 4.612140 3.718026 47 H 8.303657 8.740485 10.432161 8.663676 6.875380 48 H 7.050529 7.552789 8.594984 6.975287 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770291 4.299014 6.832943 4.530033 4.985247 22 C 6.664059 7.300777 1.373746 8.017092 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174915 25 C 4.906907 4.337297 7.253849 5.578287 5.069973 26 C 9.134340 9.162821 2.510949 10.499932 10.528428 27 C 8.129778 7.592931 2.482733 9.429856 8.963022 28 C 10.331748 10.158940 3.780363 11.689535 11.537150 29 C 9.451421 8.762186 3.762700 10.734366 10.121740 30 C 10.479805 9.985239 4.273612 11.801958 11.358466 31 C 11.825692 11.203400 5.702207 13.133290 12.566737 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748345 34 H 2.893780 4.122798 4.799491 4.169900 5.117262 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346744 3.011415 5.347139 4.128570 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790500 7.109227 4.386671 5.355546 43 H 7.582529 8.339969 2.220425 8.924873 9.593253 44 H 5.794320 4.888787 7.956046 6.362379 5.528000 45 H 9.254836 9.552132 2.745106 10.623696 10.892633 46 H 7.371370 6.637294 2.671093 8.625680 7.994827 47 H 11.260848 11.187181 4.655543 12.627794 12.564472 48 H 9.793124 8.846767 4.630079 11.020845 10.172423 21 22 23 24 25 21 C 0.000000 22 C 6.881907 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827615 2.538461 9.809947 0.000000 25 C 2.090980 7.665365 5.625298 7.948190 0.000000 26 C 8.869144 3.026384 11.110375 1.403718 9.062882 27 C 7.996319 3.776908 9.773102 1.403218 7.763328 28 C 9.908418 4.409872 12.216131 2.425840 9.888834 29 C 9.132400 4.958866 11.008129 2.426748 8.707878 30 C 10.032658 5.218558 12.175432 2.803577 9.731566 31 C 11.259254 6.623473 13.446251 4.232192 10.808399 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826939 6.131359 4.664270 3.871316 34 H 2.646437 4.615836 5.108658 6.064871 4.137499 35 H 6.403970 4.873248 5.722727 4.902777 6.523930 36 H 6.147267 5.781240 4.315747 6.398496 6.582058 37 H 7.005553 4.632299 5.935099 5.352405 7.591964 38 H 3.674878 5.668583 5.125127 5.630427 3.138569 39 H 4.680240 7.284717 3.372950 7.430686 4.273569 40 H 5.044405 8.517359 2.162736 9.989481 6.329239 41 H 5.767357 9.439580 2.145524 9.847001 5.532919 42 H 1.081130 6.952302 5.157144 8.219125 3.150568 43 H 7.618050 1.080610 9.826927 2.948440 8.470736 44 H 3.136696 8.482504 6.216929 8.509210 1.081487 45 H 9.018282 2.729623 11.352685 2.165551 9.438742 46 H 7.395789 4.042901 8.870586 2.147512 7.057121 47 H 10.758842 5.069039 13.205104 3.408739 10.799479 48 H 9.461168 5.900689 11.162479 3.409931 8.811376 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143536 8.076899 7.522891 8.394714 33 H 5.737288 4.985689 6.842651 6.223799 7.057524 34 H 7.087446 6.531969 8.309357 7.839573 8.647161 35 H 6.243200 4.689269 7.183878 5.876910 7.031762 36 H 7.694166 6.366675 8.754322 7.608194 8.721876 37 H 6.515630 5.540875 7.612557 6.793042 7.738461 38 H 6.950317 5.295608 7.808295 6.372793 7.561275 39 H 8.816593 7.037912 9.704906 8.114781 9.397447 40 H 11.155677 10.252740 12.394144 11.584671 12.596348 41 H 11.226107 9.504227 12.161907 10.585112 11.875159 42 H 9.192569 8.547958 10.312002 9.739878 10.566377 43 H 2.918971 4.322935 4.254899 5.323125 5.299480 44 H 9.622562 8.174525 10.336523 8.997589 10.053728 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375626 3.252962 0.000000 34 H 10.008974 2.605516 1.778923 0.000000 35 H 8.273444 3.059628 4.266717 4.747886 0.000000 36 H 10.001521 2.495852 4.718873 4.526875 1.776025 37 H 9.047413 2.476030 4.855839 4.878031 1.774296 38 H 8.729637 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319926 4.529530 4.581903 3.540352 40 H 13.954414 4.494531 6.149403 4.651211 6.434443 41 H 13.020485 5.807069 6.601174 6.116758 5.550741 42 H 11.839091 4.907537 3.584445 2.546366 6.838152 43 H 6.633715 5.144526 4.666049 5.396514 5.930007 44 H 11.033596 6.968098 4.765888 5.189772 7.119254 45 H 4.581220 6.840287 5.920925 7.093383 6.713306 46 H 4.596591 5.578246 4.518453 6.038734 3.823325 47 H 2.676191 8.953781 7.720543 9.141077 8.206118 48 H 2.676153 8.052315 6.726632 8.371779 6.088292 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929041 6.135529 6.056554 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410178 7.181037 4.505612 5.348150 4.682229 43 H 6.816210 5.593054 6.662764 8.345202 9.357187 44 H 7.267648 8.338407 3.663386 4.659115 7.148414 45 H 8.007974 6.736565 7.464780 9.317938 11.190508 46 H 5.532263 4.920591 4.403352 6.025978 9.500968 47 H 9.741786 8.530471 8.831875 10.759924 13.294366 48 H 7.851334 7.199980 6.471329 8.093524 11.928972 41 42 43 44 45 41 H 0.000000 42 H 6.227504 0.000000 43 H 10.484702 7.616173 0.000000 44 H 5.801613 4.167719 9.289881 0.000000 45 H 11.662315 9.219394 2.255157 10.080927 0.000000 46 H 8.488824 8.010607 4.795827 7.443596 4.298394 47 H 13.211275 11.115135 4.702439 11.253966 2.452105 48 H 10.531208 10.157159 6.345177 8.983184 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710946179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3376 475. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2214 1065. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000009 -0.000001581 -0.000001053 2 9 -0.000000039 -0.000000391 -0.000000427 3 9 -0.000000391 0.000001974 -0.000000067 4 8 -0.000000063 0.000000828 0.000000304 5 7 0.000000482 -0.000000167 0.000001296 6 7 -0.000000062 -0.000000389 -0.000000642 7 7 0.000000342 0.000000421 0.000001850 8 7 0.000000669 0.000000169 0.000002312 9 7 0.000000121 -0.000000540 0.000000056 10 6 -0.000000035 0.000000315 0.000000043 11 6 -0.000000214 -0.000000001 -0.000000787 12 6 0.000000198 -0.000000334 0.000000592 13 6 -0.000000147 0.000000748 0.000000010 14 6 -0.000000488 0.000000681 -0.000001309 15 6 -0.000000143 -0.000000588 -0.000000796 16 6 -0.000000123 0.000000378 -0.000000176 17 6 -0.000000249 0.000001564 0.000000187 18 6 0.000000018 -0.000001056 -0.000000693 19 6 -0.000000210 0.000000780 -0.000000240 20 6 -0.000000321 0.000001985 0.000000184 21 6 0.000000582 -0.000000391 0.000001750 22 6 0.000000083 -0.000001733 -0.000000972 23 6 -0.000000304 0.000001588 -0.000000052 24 6 -0.000000008 -0.000000962 -0.000000573 25 6 0.000000508 0.000000545 0.000002449 26 6 0.000000109 -0.000001591 -0.000000676 27 6 -0.000000036 -0.000000217 -0.000000265 28 6 0.000000151 -0.000001494 -0.000000496 29 6 -0.000000053 -0.000000105 -0.000000133 30 6 0.000000060 -0.000000750 -0.000000222 31 6 0.000000134 -0.000000619 -0.000000092 32 1 -0.000000223 -0.000000319 -0.000001029 33 1 0.000000297 -0.000000664 0.000000638 34 1 0.000000253 -0.000000838 0.000000360 35 1 -0.000000483 0.000001007 -0.000001104 36 1 -0.000000572 0.000001091 -0.000001333 37 1 -0.000000602 0.000000449 -0.000001905 38 1 0.000000077 0.000000865 0.000000876 39 1 -0.000000249 0.000001866 0.000000371 40 1 -0.000000202 0.000000466 -0.000000412 41 1 -0.000000399 0.000002613 0.000000333 42 1 0.000000544 -0.000000806 0.000001584 43 1 0.000000152 -0.000002334 -0.000001031 44 1 0.000000605 0.000000936 0.000002888 45 1 0.000000169 -0.000002172 -0.000000882 46 1 -0.000000098 0.000000279 -0.000000194 47 1 0.000000209 -0.000001981 -0.000000606 48 1 -0.000000061 0.000000477 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002888 RMS 0.000000896 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 0.000000018 Search for a local minimum. Step number 183 out of a maximum of 288 All quantities 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= -7.73D-12 DEPred=-2.09D-11 R= 3.71D-01 Trust test= 3.71D-01 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-5.14033093D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 -0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 -0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 -0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00000 -0.00000 3.13416 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 -0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D10 -0.98617 0.00000 0.00000 -0.00000 -0.00000 -0.98617 D11 1.10084 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-0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.000020 0.000004 NO Predicted change in Energy=-3.629348D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595308 2.560100 2 9 0 -3.572669 -1.272250 1.666719 3 9 0 -6.950208 -1.307323 -1.571066 4 8 0 -0.926173 0.488280 -1.189495 5 7 0 -2.337239 2.045234 0.855955 6 7 0 1.552295 -0.731094 0.280558 7 7 0 -2.056177 2.825214 -0.211360 8 7 0 -3.813778 3.660745 0.926639 9 7 0 8.536328 1.812228 -1.368953 10 6 0 -1.598767 -0.113593 -0.111401 11 6 0 -0.842051 -1.436834 0.230536 12 6 0 -1.565809 0.843145 1.104091 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675955 -2.318605 -1.010134 15 6 0 0.497080 -1.198523 0.876671 16 6 0 -3.964459 -0.998943 0.401765 17 6 0 -3.519976 -0.193057 -1.784362 18 6 0 2.634596 -0.650798 1.128937 19 6 0 -5.275869 -1.299028 0.071129 20 6 0 -4.827798 -0.476998 -2.166569 21 6 0 -3.386769 2.555519 1.518530 22 6 0 2.388950 -1.078355 2.411135 23 6 0 -5.685241 -1.026163 -1.225821 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971891 3.777371 -0.126813 26 6 0 5.071615 -0.109714 1.399181 27 6 0 3.974861 0.359458 -0.700554 28 6 0 6.261754 0.388686 0.895830 29 6 0 5.160097 0.859928 -1.215731 30 6 0 6.313194 0.878184 -0.418284 31 6 0 7.538588 1.392829 -0.942203 32 1 0 -1.464043 -1.965962 0.958905 33 1 0 -0.528800 1.131600 1.293851 34 1 0 -1.974403 0.369043 1.996208 35 1 0 -0.042108 -1.822176 -1.746414 36 1 0 -1.646870 -2.529401 -1.465633 37 1 0 -0.212392 -3.269226 -0.733903 38 1 0 -1.187103 1.430076 -1.201686 39 1 0 -2.826933 0.228598 -2.503492 40 1 0 -5.949626 -1.729860 0.802069 41 1 0 -5.179905 -0.279708 -3.172796 42 1 0 -3.793316 2.101924 2.411733 43 1 0 3.058313 -1.114288 3.258708 44 1 0 -3.024258 4.579913 -0.849861 45 1 0 5.054349 -0.489730 2.415194 46 1 0 3.078592 0.343236 -1.310224 47 1 0 7.153846 0.399476 1.512838 48 1 0 5.198787 1.238046 -2.231841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610431 4.273331 6.297522 0.000000 5 N 5.076688 3.631711 6.197544 2.932418 0.000000 6 N 2.562273 5.336623 8.720844 3.129015 4.813269 7 N 5.930688 4.755643 6.548145 2.773971 1.351490 8 N 7.158668 4.994026 6.384154 4.783390 2.189758 9 N 9.352237 12.859126 15.798901 9.556358 11.101305 10 C 3.861748 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673157 2.969668 6.385352 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916886 4.080606 6.379937 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231486 1.352148 3.591915 3.738332 3.481545 17 C 6.260155 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261433 9.979455 4.399057 5.662354 19 C 6.538940 2.333992 2.345268 4.868624 4.520574 20 C 7.406454 4.111189 2.355565 4.136316 4.658347 21 C 5.961515 3.835145 6.096331 4.202547 1.341979 22 C 1.712090 6.011044 10.155305 5.138961 5.874713 23 C 7.499630 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641532 11.139098 5.197337 6.619284 25 C 7.073821 5.392250 6.615662 4.016513 2.090195 26 C 4.702538 8.726208 12.441096 6.559901 7.734986 27 C 4.976473 8.076612 11.085715 4.927047 6.716187 28 C 6.077493 10.003442 13.546880 7.484972 8.757193 29 C 6.293999 9.440122 12.307832 6.097663 7.868093 30 C 6.766618 10.329660 13.491597 7.290763 8.821320 31 C 8.191202 11.720458 14.751661 8.516545 10.059372 32 H 2.768307 2.329923 6.077217 3.305788 4.106430 33 H 3.272563 3.896493 7.442484 2.595915 2.072904 34 H 3.416609 2.314489 6.347777 3.355846 2.059477 35 H 4.387103 4.941331 6.929478 2.535732 5.195846 36 H 4.784281 3.885969 5.443343 3.114813 5.176261 37 H 3.821647 4.587195 7.067395 3.851740 5.940212 38 H 5.206646 4.606651 6.390866 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225283 41 H 8.361935 5.195118 2.599135 4.755788 5.451325 42 H 5.869997 3.462482 6.119773 4.877827 2.131624 43 H 2.446471 6.821238 11.114606 6.183111 6.698342 44 H 8.006806 6.393883 7.112859 4.610724 3.131517 45 H 4.433281 8.694710 12.675493 7.051024 7.968240 46 H 4.908832 7.463997 10.167065 4.009209 6.076212 47 H 6.775794 10.857093 14.537812 8.520399 9.655088 48 H 7.117698 9.921632 12.430350 6.258096 8.183992 6 7 8 9 10 6 N 0.000000 7 N 5.090225 0.000000 8 N 6.964224 2.254399 0.000000 9 N 7.613547 10.703613 12.696924 0.000000 10 C 3.234832 2.975870 4.497713 10.392805 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588734 2.428883 3.608840 10.445490 1.547209 13 C 4.674937 3.425755 4.407559 11.835109 1.535057 14 C 3.025091 5.385344 7.024930 10.102410 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524583 4.317598 4.691577 12.934753 2.577534 17 C 5.502847 3.704997 4.720978 12.228991 2.548756 18 C 1.377523 5.990192 7.759630 6.865595 4.443917 19 C 6.854943 5.239809 5.241084 14.231323 3.867771 20 C 6.838026 4.733850 5.264703 13.582217 3.844791 21 C 6.060425 2.199029 1.324461 12.290252 3.602469 22 C 2.315154 6.471050 7.945856 7.773982 4.816207 23 C 7.398526 5.388168 5.486581 14.502758 4.332896 24 C 2.454675 6.708610 8.609460 5.395591 5.555431 25 C 6.400037 1.323738 1.353564 11.740691 4.126173 26 C 3.744735 7.874837 9.663843 4.833288 6.839289 27 C 2.832086 6.533964 8.614473 4.833662 5.624608 28 C 4.879700 8.737878 10.593567 3.511325 7.940693 29 C 4.217400 7.546239 9.641824 3.511309 6.917336 30 C 5.073885 8.595354 10.588061 2.592014 7.979783 31 C 6.468531 9.728585 11.726561 1.163399 9.297892 32 H 3.329167 4.967446 6.097715 10.940798 2.143590 33 H 2.971086 2.732558 4.162031 9.472610 2.161034 34 H 4.073249 3.303456 3.919513 11.130255 2.194551 35 H 2.800214 5.292551 7.171689 9.324213 2.831203 36 H 4.064204 5.514766 6.981144 11.070530 2.769908 37 H 3.253516 6.388646 7.984477 10.137286 3.502509 38 H 3.791044 1.918970 4.050317 9.732376 1.934193 39 H 5.277271 3.548288 4.951696 11.529041 2.710643 40 H 7.586062 6.077392 5.799654 15.069924 4.730404 41 H 7.579705 5.307384 5.847978 13.991608 4.714263 42 H 6.414317 3.228223 2.153102 12.899522 4.011330 43 H 3.359212 7.329329 8.687066 7.745218 5.835017 44 H 7.101373 2.103291 2.150387 11.898601 4.960478 45 H 4.108443 8.273284 9.903833 5.634089 7.126649 46 H 2.452418 5.808061 7.969579 5.652280 4.850109 47 H 5.845860 9.678925 11.457237 3.494545 8.916818 48 H 4.846293 7.696489 9.852502 3.494774 7.247754 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458238 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587009 6.197632 4.757829 2.438891 23 C 5.074063 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582787 7.052454 5.333108 3.584987 25 C 5.643744 3.478775 4.235296 6.573621 6.148192 26 C 6.172392 6.711961 8.344807 6.612001 4.731267 27 C 5.224580 5.847198 7.072566 5.375681 4.124306 28 C 7.364726 7.843510 9.450383 7.687257 5.979219 29 C 6.587305 7.114750 8.343132 6.648672 5.509908 30 C 7.548364 8.024808 9.455165 7.708304 6.310055 31 C 8.922859 9.347701 10.754835 9.014326 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931635 6.400640 5.626444 43 H 4.948404 5.464103 7.199071 5.798116 3.498729 44 H 6.490804 4.461888 5.034050 7.289017 6.983628 45 H 6.359031 6.879102 8.609563 6.921997 4.861907 46 H 4.573186 5.258259 6.231626 4.612166 3.718028 47 H 8.303656 8.740498 10.432166 8.663668 6.875379 48 H 7.050532 7.552758 8.594973 6.975308 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299013 6.832941 4.530034 4.985246 22 C 6.664060 7.300778 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274902 9.174914 25 C 4.906910 4.337299 7.253846 5.578291 5.069976 26 C 9.134342 9.162824 2.510949 10.499934 10.528431 27 C 8.129771 7.592924 2.482733 9.429851 8.963017 28 C 10.331750 10.158942 3.780362 11.689537 11.537152 29 C 9.451414 8.762180 3.762700 10.734361 10.121735 30 C 10.479802 9.985237 4.273612 11.801956 11.358465 31 C 11.825689 11.203397 5.702207 13.133288 12.566735 32 H 2.738177 3.859478 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634723 5.471532 5.748346 34 H 2.893779 4.122798 4.799491 4.169900 5.117261 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347140 4.128570 3.849931 37 H 4.530114 4.637499 4.293213 5.492592 5.581312 38 H 4.023046 2.901098 4.936317 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699276 4.790498 7.109227 4.386669 5.355544 43 H 7.582530 8.339971 2.220425 8.924874 9.593254 44 H 5.794324 4.888790 7.956042 6.362384 5.528004 45 H 9.254842 9.552138 2.745106 10.623701 10.892638 46 H 7.371359 6.637283 2.671094 8.625671 7.994818 47 H 11.260852 11.187185 4.655543 12.627798 12.564476 48 H 9.793114 8.846758 4.630079 11.020836 10.172416 21 22 23 24 25 21 C 0.000000 22 C 6.881912 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827609 2.538461 9.809946 0.000000 25 C 2.090980 7.665368 5.625302 7.948182 0.000000 26 C 8.869158 3.026385 11.110377 1.403718 9.062896 27 C 7.996287 3.776907 9.773097 1.403218 7.763290 28 C 9.908427 4.409872 12.216133 2.425840 9.888842 29 C 9.132367 4.958865 11.008125 2.426748 8.707839 30 C 10.032646 5.218557 12.175430 2.803577 9.731549 31 C 11.259240 6.623473 13.446249 4.232192 10.808380 32 H 4.945083 4.212170 4.845077 5.688502 6.036412 33 H 3.200939 3.826942 6.131360 4.664265 3.871316 34 H 2.646437 4.615840 5.108658 6.064868 4.137499 35 H 6.403969 4.873246 5.722727 4.902779 6.523930 36 H 6.147267 5.781238 4.315747 6.398498 6.582059 37 H 7.005553 4.632295 5.935099 5.352408 7.591964 38 H 3.674878 5.668586 5.125128 5.630423 3.138568 39 H 4.680239 7.284718 3.372950 7.430686 4.273570 40 H 5.044406 8.517359 2.162736 9.989480 6.329244 41 H 5.767356 9.439581 2.145524 9.847001 5.532923 42 H 1.081130 6.952308 5.157141 8.219121 3.150568 43 H 7.618056 1.080610 9.826927 2.948439 8.470740 44 H 3.136696 8.482507 6.216934 8.509201 1.081487 45 H 9.018316 2.729624 11.352689 2.165551 9.438775 46 H 7.395738 4.042900 8.870578 2.147512 7.057060 47 H 10.758863 5.069039 13.205108 3.408739 10.799499 48 H 9.461120 5.900688 11.162472 3.409931 8.811316 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522893 8.394714 33 H 5.737300 4.985662 6.842658 6.223774 7.057515 34 H 7.087455 6.531949 8.309363 7.839555 8.647154 35 H 6.243193 4.689285 7.183874 5.876925 7.031767 36 H 7.694160 6.366688 8.754318 7.608207 8.721881 37 H 6.515619 5.540897 7.612550 6.793063 7.738468 38 H 6.950325 5.295586 7.808300 6.372772 7.561268 39 H 8.816597 7.037906 9.704909 8.114774 9.397445 40 H 11.155679 10.252735 12.394145 11.584665 12.596345 41 H 11.226110 9.504223 12.161909 10.585108 11.875158 42 H 9.192585 8.547930 10.312012 9.739849 10.566366 43 H 2.918972 4.322933 4.254899 5.323123 5.299478 44 H 9.622576 8.174485 10.336530 8.997546 10.053710 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375615 3.252961 0.000000 34 H 10.008966 2.605516 1.778923 0.000000 35 H 8.273450 3.059628 4.266717 4.747886 0.000000 36 H 10.001526 2.495852 4.718873 4.526875 1.776026 37 H 9.047421 2.476030 4.855838 4.878031 1.774296 38 H 8.729628 4.034592 2.598107 3.460081 3.490686 39 H 10.546899 4.319926 4.529530 4.581902 3.540352 40 H 13.954411 4.494530 6.149403 4.651210 6.434443 41 H 13.020484 5.807068 6.601174 6.116757 5.550741 42 H 11.839078 4.907537 3.584446 2.546366 6.838151 43 H 6.633714 5.144525 4.666053 5.396518 5.930006 44 H 11.033574 6.968098 4.765887 5.189772 7.119254 45 H 4.581221 6.840283 5.920952 7.093406 6.713291 46 H 4.596591 5.578250 4.518408 6.038702 3.823355 47 H 2.676191 8.953779 7.720558 9.141090 8.206109 48 H 2.676153 8.052318 6.726596 8.371751 6.088315 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289802 4.769812 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348148 4.682228 43 H 6.816208 5.593050 6.662768 8.345203 9.357188 44 H 7.267649 8.338407 3.663385 4.659117 7.148419 45 H 8.007960 6.736540 7.464798 9.317944 11.190512 46 H 5.532286 4.920630 4.403313 6.025965 9.500960 47 H 9.741777 8.530456 8.831887 10.759929 13.294370 48 H 7.851354 7.200011 6.471297 8.093513 11.928964 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484703 7.616181 0.000000 44 H 5.801617 4.167719 9.289884 0.000000 45 H 11.662320 9.219429 2.255161 10.080961 0.000000 46 H 8.488817 8.010560 4.795825 7.443531 4.298394 47 H 13.211278 11.115157 4.702440 11.253987 2.452106 48 H 10.531202 10.157115 6.345174 8.983119 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711906930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1407 335. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2573 2168. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001600 -0.000001078 2 9 -0.000000019 -0.000000391 -0.000000405 3 9 -0.000000389 0.000001977 -0.000000066 4 8 -0.000000087 0.000000857 0.000000333 5 7 0.000000251 -0.000000065 0.000001360 6 7 -0.000000112 -0.000000434 -0.000000640 7 7 0.000000578 0.000000506 0.000001681 8 7 0.000000728 -0.000000008 0.000002611 9 7 0.000000048 -0.000000580 0.000000085 10 6 -0.000000087 0.000000330 0.000000028 11 6 -0.000000210 0.000000001 -0.000000770 12 6 0.000000267 -0.000000468 0.000000543 13 6 -0.000000138 0.000000770 0.000000029 14 6 -0.000000477 0.000000674 -0.000001307 15 6 -0.000000078 -0.000000568 -0.000000805 16 6 -0.000000132 0.000000394 -0.000000231 17 6 -0.000000225 0.000001572 0.000000223 18 6 -0.000000027 -0.000001056 -0.000000781 19 6 -0.000000205 0.000000782 -0.000000247 20 6 -0.000000332 0.000001984 0.000000170 21 6 0.000000436 -0.000000301 0.000001793 22 6 0.000000076 -0.000001724 -0.000000887 23 6 -0.000000311 0.000001573 -0.000000030 24 6 0.000000075 -0.000000945 -0.000000531 25 6 0.000000485 0.000000414 0.000002333 26 6 0.000000060 -0.000001590 -0.000000682 27 6 -0.000000064 -0.000000243 -0.000000255 28 6 0.000000101 -0.000001527 -0.000000365 29 6 -0.000000125 -0.000000129 -0.000000210 30 6 -0.000000021 -0.000000788 -0.000000200 31 6 0.000000387 -0.000000504 -0.000000196 32 1 -0.000000215 -0.000000320 -0.000001028 33 1 0.000000301 -0.000000645 0.000000634 34 1 0.000000245 -0.000000835 0.000000360 35 1 -0.000000495 0.000001000 -0.000001088 36 1 -0.000000560 0.000001087 -0.000001335 37 1 -0.000000609 0.000000454 -0.000001911 38 1 0.000000081 0.000000877 0.000000890 39 1 -0.000000251 0.000001872 0.000000366 40 1 -0.000000196 0.000000466 -0.000000417 41 1 -0.000000400 0.000002617 0.000000327 42 1 0.000000591 -0.000000761 0.000001485 43 1 0.000000163 -0.000002332 -0.000001015 44 1 0.000000611 0.000000968 0.000002858 45 1 0.000000163 -0.000002124 -0.000000887 46 1 -0.000000090 0.000000249 -0.000000207 47 1 0.000000235 -0.000001941 -0.000000594 48 1 -0.000000039 0.000000454 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002858 RMS 0.000000896 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 0.000000043 Search for a local minimum. Step number 184 out of a maximum of 288 All quantities 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= -4.55D-13 DEPred=-3.63D-12 R= 1.25D-01 Trust test= 1.25D-01 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.82017347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -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 0.000360 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.712011D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763579 -1.595298 2.560093 2 9 0 -3.572667 -1.272269 1.666705 3 9 0 -6.950204 -1.307315 -1.571082 4 8 0 -0.926175 0.488303 -1.189484 5 7 0 -2.337252 2.045226 0.855982 6 7 0 1.552300 -0.731095 0.280549 7 7 0 -2.056196 2.825218 -0.211326 8 7 0 -3.813796 3.660730 0.926688 9 7 0 8.536346 1.812186 -1.368968 10 6 0 -1.598769 -0.113585 -0.111399 11 6 0 -0.842048 -1.436828 0.230524 12 6 0 -1.565816 0.843138 1.104104 13 6 0 -3.049142 -0.441379 -0.492669 14 6 0 -0.675949 -2.318585 -1.010156 15 6 0 0.497083 -1.198520 0.876661 16 6 0 -3.964458 -0.998949 0.401754 17 6 0 -3.519976 -0.193036 -1.784363 18 6 0 2.634597 -0.650792 1.128932 19 6 0 -5.275867 -1.299034 0.071114 20 6 0 -4.827797 -0.476977 -2.166574 21 6 0 -3.386781 2.555500 1.518566 22 6 0 2.388947 -1.078343 2.411131 23 6 0 -5.685239 -1.026156 -1.225833 24 6 0 3.909278 -0.131163 0.612457 25 6 0 -2.971915 3.777369 -0.126767 26 6 0 5.071594 -0.109623 1.399211 27 6 0 3.974893 0.359358 -0.700595 28 6 0 6.261736 0.388767 0.895857 29 6 0 5.160133 0.859816 -1.215774 30 6 0 6.313205 0.878162 -0.418294 31 6 0 7.538603 1.392796 -0.942215 32 1 0 -1.464038 -1.965966 0.958887 33 1 0 -0.528808 1.131596 1.293867 34 1 0 -1.974407 0.369024 1.996215 35 1 0 -0.042104 -1.822147 -1.746430 36 1 0 -1.646864 -2.529380 -1.465658 37 1 0 -0.212383 -3.269208 -0.733935 38 1 0 -1.187111 1.430098 -1.201666 39 1 0 -2.826934 0.228630 -2.503487 40 1 0 -5.949623 -1.729877 0.802049 41 1 0 -5.179903 -0.279676 -3.172799 42 1 0 -3.793323 2.101894 2.411767 43 1 0 3.058307 -1.114279 3.258706 44 1 0 -3.024289 4.579918 -0.849807 45 1 0 5.054305 -0.489552 2.415256 46 1 0 3.078643 0.343067 -1.310290 47 1 0 7.153809 0.399629 1.512893 48 1 0 5.198844 1.237855 -2.231913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439090 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610422 4.273330 6.297522 0.000000 5 N 5.076668 3.631707 6.197540 2.932418 0.000000 6 N 2.562273 5.336627 8.720846 3.129021 4.813283 7 N 5.930671 4.755638 6.548136 2.773970 1.351490 8 N 7.158646 4.994022 6.384151 4.783391 2.189757 9 N 9.352238 12.859136 15.798905 9.556369 11.101344 10 C 3.861739 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673139 2.969666 6.385351 2.407404 1.449722 13 C 5.018738 2.372205 4.138974 2.420093 2.916994 14 C 3.916894 4.080605 6.379936 2.823720 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307640 16 C 5.231481 1.352148 3.591915 3.738331 3.481541 17 C 6.260150 3.616268 3.612973 2.746981 3.657878 18 C 2.537916 6.261435 9.979455 4.399056 5.662358 19 C 6.538937 2.333992 2.345268 4.868624 4.520570 20 C 7.406450 4.111189 2.355565 4.136317 4.658344 21 C 5.961492 3.835142 6.096331 4.202549 1.341979 22 C 1.712089 6.011041 10.155304 5.138954 5.874702 23 C 7.499627 3.590308 1.341039 4.994356 4.997635 24 C 3.978994 7.641535 11.139100 5.197340 6.619298 25 C 7.073802 5.392244 6.615651 4.016512 2.090194 26 C 4.702538 8.726199 12.441091 6.559885 7.734951 27 C 4.976474 8.076631 11.085725 4.927079 6.716268 28 C 6.077493 10.003436 13.546876 7.484960 8.757171 29 C 6.294000 9.440141 12.307842 6.097693 7.868173 30 C 6.766619 10.329668 13.491600 7.290772 8.821350 31 C 8.191203 11.720467 14.751665 8.516556 10.059407 32 H 2.768309 2.329922 6.077219 3.305788 4.106429 33 H 3.272543 3.896492 7.442483 2.595912 2.072904 34 H 3.416590 2.314488 6.347777 3.355846 2.059476 35 H 4.387109 4.941329 6.929477 2.535735 5.195847 36 H 4.784288 3.885967 5.443342 3.114815 5.176260 37 H 3.821662 4.587194 7.067395 3.851742 5.940212 38 H 5.206634 4.606650 6.390864 0.977350 2.436210 39 H 6.469802 4.494366 4.497763 2.325278 3.850434 40 H 6.940887 2.570400 2.609880 5.841366 5.225279 41 H 8.361931 5.195118 2.599135 4.755789 5.451322 42 H 5.869973 3.462482 6.119779 4.877829 2.131624 43 H 2.446470 6.821235 11.114604 6.183104 6.698329 44 H 8.006788 6.393876 7.112845 4.610723 3.131517 45 H 4.433281 8.694689 12.675483 7.050993 7.968158 46 H 4.908833 7.464029 10.167082 4.009272 6.076347 47 H 6.775795 10.857080 14.537804 8.520378 9.655037 48 H 7.117699 9.921661 12.430365 6.258143 8.184112 6 7 8 9 10 6 N 0.000000 7 N 5.090240 0.000000 8 N 6.964238 2.254399 0.000000 9 N 7.613546 10.703659 12.696975 0.000000 10 C 3.234838 2.975868 4.497714 10.392816 0.000000 11 C 2.496691 4.453586 5.941468 10.053295 1.562213 12 C 3.588746 2.428883 3.608839 10.445516 1.547208 13 C 4.674941 3.425749 4.407559 11.835117 1.535057 14 C 3.025085 5.385343 7.024931 10.102396 2.553700 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524586 4.317591 4.691574 12.934761 2.577534 17 C 5.502850 3.704990 4.720979 12.228997 2.548756 18 C 1.377523 5.990199 7.759633 6.865596 4.443917 19 C 6.854946 5.239801 5.241080 14.231330 3.867770 20 C 6.838028 4.733842 5.264702 13.582222 3.844791 21 C 6.060438 2.199030 1.324460 12.290294 3.602470 22 C 2.315154 6.471040 7.945842 7.773984 4.816201 23 C 7.398528 5.388159 5.486578 14.502763 4.332895 24 C 2.454675 6.708628 8.609476 5.395592 5.555435 25 C 6.400053 1.323738 1.353564 11.740745 4.126172 26 C 3.744738 7.874802 9.663798 4.833288 6.839276 27 C 2.832082 6.534056 8.614568 4.833662 5.624636 28 C 4.879701 8.737857 10.593538 3.511325 7.940684 29 C 4.217397 7.546332 9.641922 3.511309 6.917363 30 C 5.073885 8.595390 10.588098 2.592015 7.979792 31 C 6.468531 9.728628 11.726606 1.163399 9.297903 32 H 3.329166 4.967444 6.097714 10.940797 2.143591 33 H 2.971101 2.732559 4.162029 9.472640 2.161034 34 H 4.073258 3.303456 3.919512 11.130279 2.194551 35 H 2.800208 5.292552 7.171692 9.324197 2.831204 36 H 4.064199 5.514763 6.981144 11.070515 2.769908 37 H 3.253507 6.388646 7.984478 10.137263 3.502509 38 H 3.791054 1.918969 4.050319 9.732399 1.934193 39 H 5.277274 3.548282 4.951698 11.529047 2.710643 40 H 7.586064 6.077384 5.799650 15.069931 4.730403 41 H 7.579707 5.307376 5.847978 13.991612 4.714263 42 H 6.414328 3.228223 2.153102 12.899559 4.011332 43 H 3.359212 7.329318 8.687049 7.745223 5.835011 44 H 7.101389 2.103291 2.150387 11.898662 4.960477 45 H 4.108449 8.273201 9.903731 5.634089 7.126621 46 H 2.452411 5.808216 7.969735 5.652281 4.850160 47 H 5.845862 9.678874 11.457171 3.494545 8.916800 48 H 4.846289 7.696629 9.852653 3.494775 7.247794 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834032 5.829747 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906466 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.586998 6.197628 4.757835 2.438891 23 C 5.074064 5.088468 2.797945 5.177825 6.532326 24 C 4.942240 5.582798 7.052457 5.333104 3.584987 25 C 5.643744 3.478775 4.235290 6.573621 6.148193 26 C 6.172395 6.711933 8.344797 6.612020 4.731269 27 C 5.224575 5.847258 7.072587 5.375643 4.124304 28 C 7.364728 7.843493 9.450376 7.687270 5.979220 29 C 6.587300 7.114808 8.343152 6.648636 5.509906 30 C 7.548363 8.024829 9.455172 7.708292 6.310055 31 C 8.922858 9.347726 10.754843 9.014313 7.720508 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829550 4.236449 3.133505 35 H 2.167193 4.189389 3.538462 1.091014 2.749589 36 H 2.172195 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788217 3.750411 39 H 3.766741 3.870756 2.131121 3.653092 4.950883 40 H 5.147800 5.092093 3.427726 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931640 6.400641 5.626443 43 H 4.948403 5.464092 7.199066 5.798121 3.498729 44 H 6.490803 4.461887 5.034043 7.289016 6.983630 45 H 6.359038 6.879039 8.609542 6.922039 4.861911 46 H 4.573177 5.258362 6.231662 4.612096 3.718024 47 H 8.303660 8.740461 10.432152 8.663693 6.875382 48 H 7.050525 7.552843 8.595003 6.975253 6.140498 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299015 6.832944 4.530033 4.985248 22 C 6.664057 7.300774 1.373746 8.017091 8.567287 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806561 1.470228 9.274905 9.174916 25 C 4.906902 4.337292 7.253852 5.578281 5.069967 26 C 9.134334 9.162815 2.510949 10.499928 10.528424 27 C 8.129789 7.592941 2.482733 9.429865 8.963029 28 C 10.331744 10.158935 3.780363 11.689532 11.537146 29 C 9.451432 8.762196 3.762700 10.734375 10.121747 30 C 10.479808 9.985242 4.273612 11.801961 11.358468 31 C 11.825697 11.203403 5.702208 13.133294 12.566740 32 H 2.738178 3.859480 4.307831 3.970261 4.827056 33 H 4.139901 4.491908 3.634728 5.471531 5.748345 34 H 2.893779 4.122798 4.799493 4.169900 5.117262 35 H 4.547220 3.840708 4.099330 5.565015 4.988873 36 H 3.346743 3.011416 5.347139 4.128569 3.849932 37 H 4.530114 4.637500 4.293213 5.492591 5.581312 38 H 4.023044 2.901096 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699279 4.790504 7.109227 4.386674 5.355550 43 H 7.582526 8.339967 2.220426 8.924871 9.593251 44 H 5.794315 4.888782 7.956050 6.362372 5.527993 45 H 9.254824 9.552121 2.745107 10.623686 10.892624 46 H 7.371389 6.637313 2.671093 8.625695 7.994841 47 H 11.260840 11.187172 4.655543 12.627787 12.564465 48 H 9.793141 8.846783 4.630079 11.020858 10.172436 21 22 23 24 25 21 C 0.000000 22 C 6.881898 0.000000 23 C 5.063881 8.855659 0.000000 24 C 7.827622 2.538461 9.809948 0.000000 25 C 2.090980 7.665357 5.625292 7.948201 0.000000 26 C 8.869116 3.026383 11.110370 1.403718 9.062856 27 C 7.996371 3.776909 9.773109 1.403218 7.763390 28 C 9.908400 4.409871 12.216128 2.425840 9.888817 29 C 9.132453 4.958868 11.008137 2.426748 8.707942 30 C 10.032677 5.218559 12.175434 2.803578 9.731590 31 C 11.259278 6.623475 13.446254 4.232193 10.808429 32 H 4.945082 4.212170 4.845078 5.688501 6.036409 33 H 3.200938 3.826931 6.131358 4.664278 3.871316 34 H 2.646437 4.615829 5.108658 6.064877 4.137498 35 H 6.403972 4.873250 5.722726 4.902774 6.523931 36 H 6.147268 5.781243 4.315747 6.398493 6.582056 37 H 7.005554 4.632305 5.935098 5.352401 7.591964 38 H 3.674879 5.668577 5.125126 5.630431 3.138569 39 H 4.680242 7.284714 3.372950 7.430687 4.273566 40 H 5.044404 8.517358 2.162736 9.989482 6.329234 41 H 5.767358 9.439578 2.145524 9.847002 5.532914 42 H 1.081130 6.952292 5.157148 8.219132 3.150568 43 H 7.618040 1.080610 9.826925 2.948441 8.470728 44 H 3.136696 8.482497 6.216921 8.509222 1.081487 45 H 9.018222 2.729620 11.352677 2.165551 9.438681 46 H 7.395877 4.042903 8.870599 2.147512 7.057224 47 H 10.758803 5.069038 13.205098 3.408739 10.799440 48 H 9.461249 5.900691 11.162491 3.409931 8.811474 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412601 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808405 6.143532 8.076901 7.522888 8.394713 33 H 5.737266 4.985735 6.842638 6.223842 7.057540 34 H 7.087429 6.532002 8.309346 7.839605 8.647172 35 H 6.243212 4.689243 7.183886 5.876886 7.031754 36 H 7.694178 6.366653 8.754330 7.608173 8.721870 37 H 6.515651 5.540838 7.612570 6.793007 7.738450 38 H 6.950301 5.295643 7.808284 6.372827 7.561286 39 H 8.816587 7.037923 9.704901 8.114791 9.397450 40 H 11.155673 10.252749 12.394141 11.584679 12.596351 41 H 11.226103 9.504234 12.161904 10.585119 11.875160 42 H 9.192542 8.548006 10.311983 9.739927 10.566393 43 H 2.918969 4.322939 4.254899 5.323129 5.299482 44 H 9.622536 8.174591 10.336506 8.997658 10.053755 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375644 3.252962 0.000000 34 H 10.008988 2.605514 1.778923 0.000000 35 H 8.273436 3.059628 4.266718 4.747886 0.000000 36 H 10.001513 2.495852 4.718874 4.526874 1.776025 37 H 9.047400 2.476030 4.855840 4.878030 1.774296 38 H 8.729650 4.034592 2.598105 3.460081 3.490688 39 H 10.546905 4.319928 4.529529 4.581903 3.540353 40 H 13.954418 4.494531 6.149402 4.651210 6.434442 41 H 13.020486 5.807070 6.601173 6.116758 5.550741 42 H 11.839111 4.907537 3.584443 2.546365 6.838153 43 H 6.633718 5.144526 4.666041 5.396507 5.930010 44 H 11.033629 6.968096 4.765888 5.189771 7.119255 45 H 4.581221 6.840293 5.920877 7.093345 6.713332 46 H 4.596592 5.578239 4.518530 6.038789 3.823275 47 H 2.676192 8.953784 7.720515 9.141054 8.206134 48 H 2.676154 8.052309 6.726694 8.371826 6.088254 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174314 4.711906 2.413977 0.000000 40 H 4.929040 6.135528 6.056553 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410180 7.181038 4.505613 5.348154 4.682231 43 H 6.816213 5.593060 6.662758 8.345199 9.357186 44 H 7.267646 8.338406 3.663385 4.659111 7.148407 45 H 8.007999 6.736609 7.464747 9.317926 11.190499 46 H 5.532224 4.920525 4.403418 6.025998 9.500982 47 H 9.741801 8.530498 8.831853 10.759915 13.294360 48 H 7.851301 7.199926 6.471382 8.093541 11.928985 41 42 43 44 45 41 H 0.000000 42 H 6.227508 0.000000 43 H 10.484700 7.616161 0.000000 44 H 5.801605 4.167719 9.289873 0.000000 45 H 11.662308 9.219334 2.255150 10.080865 0.000000 46 H 8.488836 8.010686 4.795832 7.443704 4.298394 47 H 13.211269 11.115097 4.702438 11.253925 2.452105 48 H 10.531219 10.157233 6.345182 8.983291 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743430 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709834610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1643 1448. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000009 -0.000001524 -0.000000973 2 9 -0.000000084 -0.000000419 -0.000000391 3 9 -0.000000383 0.000001971 -0.000000068 4 8 -0.000000027 0.000000698 0.000000282 5 7 0.000000601 -0.000000159 0.000001391 6 7 -0.000000083 -0.000000330 -0.000000637 7 7 0.000000050 0.000000264 0.000001837 8 7 0.000000436 0.000000063 0.000002123 9 7 0.000000158 -0.000000513 0.000000043 10 6 0.000000042 0.000000249 0.000000051 11 6 -0.000000240 -0.000000016 -0.000000856 12 6 0.000000193 -0.000000247 0.000000688 13 6 -0.000000124 0.000000728 -0.000000041 14 6 -0.000000512 0.000000692 -0.000001337 15 6 -0.000000135 -0.000000572 -0.000000819 16 6 -0.000000141 0.000000374 -0.000000199 17 6 -0.000000252 0.000001548 0.000000171 18 6 0.000000035 -0.000001026 -0.000000632 19 6 -0.000000228 0.000000771 -0.000000227 20 6 -0.000000316 0.000001985 0.000000208 21 6 0.000000733 -0.000000391 0.000001733 22 6 0.000000076 -0.000001804 -0.000001031 23 6 -0.000000301 0.000001599 -0.000000057 24 6 -0.000000016 -0.000000975 -0.000000583 25 6 0.000000784 0.000000846 0.000002594 26 6 0.000000135 -0.000001573 -0.000000676 27 6 -0.000000005 -0.000000210 -0.000000271 28 6 0.000000175 -0.000001469 -0.000000598 29 6 0.000000049 -0.000000074 -0.000000075 30 6 0.000000090 -0.000000720 -0.000000253 31 6 -0.000000067 -0.000000719 -0.000000016 32 1 -0.000000229 -0.000000316 -0.000001032 33 1 0.000000288 -0.000000669 0.000000653 34 1 0.000000276 -0.000000818 0.000000348 35 1 -0.000000465 0.000001012 -0.000001127 36 1 -0.000000576 0.000001107 -0.000001315 37 1 -0.000000593 0.000000456 -0.000001895 38 1 0.000000055 0.000000875 0.000000860 39 1 -0.000000247 0.000001858 0.000000377 40 1 -0.000000208 0.000000466 -0.000000413 41 1 -0.000000402 0.000002611 0.000000336 42 1 0.000000546 -0.000000811 0.000001599 43 1 0.000000143 -0.000002341 -0.000001050 44 1 0.000000582 0.000000953 0.000002871 45 1 0.000000180 -0.000002206 -0.000000892 46 1 -0.000000112 0.000000293 -0.000000194 47 1 0.000000193 -0.000001998 -0.000000614 48 1 -0.000000069 0.000000479 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002871 RMS 0.000000899 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 0.000000056 Search for a local minimum. Step number 185 out of a maximum of 288 All quantities 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= 3.64D-11 DEPred=-2.71D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-6.12277755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47788 0.52212 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13975 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00235 -0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13776 -0.00000 -0.00000 -0.00000 -0.00000 3.13776 D101 -3.13727 -0.00000 0.00000 0.00000 0.00000 -3.13727 D102 0.00979 0.00000 0.00001 0.00000 0.00001 0.00979 D103 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00347 D104 -3.13266 0.00000 0.00001 0.00000 0.00001 -3.13265 D105 3.13799 -0.00000 -0.00000 -0.00000 -0.00000 3.13798 D106 -0.00158 0.00000 -0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00277 -0.00000 -0.00000 -0.00000 -0.00000 -0.00278 D108 3.14085 0.00000 -0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D111 3.13438 -0.00000 -0.00000 -0.00000 -0.00000 3.13437 D112 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 -0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 -0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.456121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595302 2.560097 2 9 0 -3.572668 -1.272260 1.666712 3 9 0 -6.950206 -1.307320 -1.571074 4 8 0 -0.926174 0.488291 -1.189489 5 7 0 -2.337246 2.045231 0.855968 6 7 0 1.552298 -0.731094 0.280554 7 7 0 -2.056186 2.825217 -0.211343 8 7 0 -3.813788 3.660738 0.926662 9 7 0 8.536337 1.812207 -1.368961 10 6 0 -1.598768 -0.113589 -0.111400 11 6 0 -0.842049 -1.436831 0.230530 12 6 0 -1.565813 0.843142 1.104098 13 6 0 -3.049143 -0.441383 -0.492668 14 6 0 -0.675952 -2.318595 -1.010144 15 6 0 0.497082 -1.198520 0.876667 16 6 0 -3.964459 -0.998947 0.401759 17 6 0 -3.519976 -0.193047 -1.784363 18 6 0 2.634597 -0.650795 1.128935 19 6 0 -5.275868 -1.299032 0.071122 20 6 0 -4.827797 -0.476988 -2.166572 21 6 0 -3.386776 2.555510 1.518546 22 6 0 2.388949 -1.078349 2.411133 23 6 0 -5.685240 -1.026160 -1.225827 24 6 0 3.909276 -0.131163 0.612459 25 6 0 -2.971903 3.777371 -0.126791 26 6 0 5.071605 -0.109671 1.399195 27 6 0 3.974876 0.359410 -0.700574 28 6 0 6.261746 0.388724 0.895842 29 6 0 5.160114 0.859874 -1.215752 30 6 0 6.313200 0.878173 -0.418289 31 6 0 7.538596 1.392813 -0.942209 32 1 0 -1.464040 -1.965964 0.958897 33 1 0 -0.528805 1.131598 1.293860 34 1 0 -1.974406 0.369034 1.996212 35 1 0 -0.042106 -1.822161 -1.746422 36 1 0 -1.646867 -2.529391 -1.465645 37 1 0 -0.212387 -3.269217 -0.733918 38 1 0 -1.187107 1.430087 -1.201676 39 1 0 -2.826933 0.228614 -2.503490 40 1 0 -5.949625 -1.729869 0.802059 41 1 0 -5.179904 -0.279693 -3.172798 42 1 0 -3.793322 2.101909 2.411748 43 1 0 3.058310 -1.114284 3.258707 44 1 0 -3.024272 4.579916 -0.849835 45 1 0 5.054329 -0.489645 2.415223 46 1 0 3.078616 0.343155 -1.310256 47 1 0 7.153829 0.399548 1.512863 48 1 0 5.198814 1.237954 -2.231876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610427 4.273331 6.297522 0.000000 5 N 5.076678 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336625 8.720845 3.129018 4.813276 7 N 5.930679 4.755641 6.548142 2.773971 1.351490 8 N 7.158657 4.994024 6.384152 4.783390 2.189757 9 N 9.352238 12.859131 15.798903 9.556364 11.101325 10 C 3.861744 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673149 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916996 14 C 3.916890 4.080605 6.379936 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231484 1.352148 3.591915 3.738332 3.481544 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261435 9.979455 4.399057 5.662357 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406452 4.111189 2.355565 4.136317 4.658346 21 C 5.961504 3.835144 6.096330 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138958 5.874709 23 C 7.499629 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641534 11.139099 5.197338 6.619292 25 C 7.073812 5.392248 6.615658 4.016513 2.090195 26 C 4.702538 8.726204 12.441094 6.559894 7.734970 27 C 4.976473 8.076622 11.085720 4.927063 6.716226 28 C 6.077493 10.003440 13.546879 7.484966 8.757183 29 C 6.293999 9.440131 12.307837 6.097678 7.868132 30 C 6.766618 10.329665 13.491598 7.290768 8.821335 31 C 8.191202 11.720463 14.751663 8.516551 10.059390 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272553 3.896493 7.442484 2.595914 2.072904 34 H 3.416600 2.314488 6.347777 3.355846 2.059476 35 H 4.387106 4.941330 6.929477 2.535733 5.195846 36 H 4.784284 3.885968 5.443343 3.114814 5.176260 37 H 3.821654 4.587194 7.067395 3.851740 5.940212 38 H 5.206640 4.606651 6.390866 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869986 3.462482 6.119774 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183108 6.698337 44 H 8.006797 6.393881 7.112854 4.610724 3.131517 45 H 4.433281 8.694701 12.675489 7.051009 7.968202 46 H 4.908832 7.464013 10.167073 4.009239 6.076278 47 H 6.775795 10.857088 14.537808 8.520390 9.655065 48 H 7.117699 9.921646 12.430357 6.258119 8.184050 6 7 8 9 10 6 N 0.000000 7 N 5.090232 0.000000 8 N 6.964231 2.254399 0.000000 9 N 7.613547 10.703636 12.696950 0.000000 10 C 3.234835 2.975870 4.497713 10.392811 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588740 2.428883 3.608840 10.445504 1.547208 13 C 4.674939 3.425753 4.407559 11.835113 1.535057 14 C 3.025088 5.385343 7.024930 10.102403 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317595 4.691576 12.934757 2.577534 17 C 5.502848 3.704995 4.720978 12.228994 2.548756 18 C 1.377523 5.990196 7.759632 6.865595 4.443917 19 C 6.854944 5.239806 5.241082 14.231327 3.867771 20 C 6.838027 4.733847 5.264702 13.582220 3.844791 21 C 6.060432 2.199029 1.324460 12.290274 3.602469 22 C 2.315154 6.471045 7.945850 7.773983 4.816204 23 C 7.398527 5.388164 5.486579 14.502761 4.332895 24 C 2.454675 6.708619 8.609469 5.395591 5.555433 25 C 6.400045 1.323738 1.353564 11.740717 4.126173 26 C 3.744736 7.874821 9.663823 4.833288 6.839283 27 C 2.832084 6.534008 8.614520 4.833662 5.624622 28 C 4.879700 8.737869 10.593555 3.511325 7.940689 29 C 4.217399 7.546284 9.641872 3.511309 6.917349 30 C 5.073885 8.595372 10.588080 2.592014 7.979787 31 C 6.468531 9.728606 11.726584 1.163399 9.297898 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971093 2.732558 4.162030 9.472626 2.161034 34 H 4.073254 3.303456 3.919512 11.130268 2.194551 35 H 2.800211 5.292552 7.171690 9.324205 2.831203 36 H 4.064202 5.514765 6.981143 11.070522 2.769908 37 H 3.253511 6.388646 7.984477 10.137274 3.502509 38 H 3.791048 1.918970 4.050318 9.732388 1.934193 39 H 5.277272 3.548286 4.951696 11.529043 2.710643 40 H 7.586063 6.077389 5.799652 15.069928 4.730404 41 H 7.579706 5.307381 5.847977 13.991610 4.714263 42 H 6.414323 3.228223 2.153102 12.899542 4.011330 43 H 3.359212 7.329324 8.687060 7.745221 5.835015 44 H 7.101380 2.103291 2.150387 11.898631 4.960478 45 H 4.108446 8.273245 9.903786 5.634089 7.126636 46 H 2.452414 5.808135 7.969655 5.652281 4.850134 47 H 5.845861 9.678901 11.457208 3.494545 8.916810 48 H 4.846291 7.696557 9.852575 3.494774 7.247773 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587004 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582793 7.052456 5.333106 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711949 8.344802 6.612010 4.731268 27 C 5.224577 5.847228 7.072576 5.375662 4.124305 28 C 7.364727 7.843503 9.450380 7.687263 5.979220 29 C 6.587302 7.114779 8.343142 6.648654 5.509907 30 C 7.548364 8.024819 9.455168 7.708298 6.310055 31 C 8.922859 9.347714 10.754839 9.014319 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626443 43 H 4.948403 5.464099 7.199069 5.798118 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359034 6.879073 8.609553 6.922016 4.861909 46 H 4.573182 5.258309 6.231644 4.612132 3.718026 47 H 8.303658 8.740482 10.432159 8.663679 6.875380 48 H 7.050528 7.552799 8.594988 6.975281 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299013 6.832943 4.530033 4.985247 22 C 6.664059 7.300776 1.373746 8.017092 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174915 25 C 4.906907 4.337297 7.253849 5.578287 5.069973 26 C 9.134339 9.162819 2.510949 10.499932 10.528427 27 C 8.129780 7.592932 2.482733 9.429858 8.963023 28 C 10.331748 10.158939 3.780363 11.689535 11.537149 29 C 9.451423 8.762187 3.762700 10.734368 10.121741 30 C 10.479805 9.985240 4.273612 11.801959 11.358467 31 C 11.825693 11.203400 5.702207 13.133291 12.566737 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634726 5.471532 5.748345 34 H 2.893779 4.122798 4.799492 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023046 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790499 7.109228 4.386670 5.355545 43 H 7.582529 8.339969 2.220425 8.924873 9.593253 44 H 5.794321 4.888787 7.956046 6.362380 5.528000 45 H 9.254834 9.552130 2.745106 10.623694 10.892631 46 H 7.371373 6.637297 2.671093 8.625682 7.994829 47 H 11.260847 11.187179 4.655543 12.627793 12.564471 48 H 9.793127 8.846770 4.630079 11.020847 10.172425 21 22 23 24 25 21 C 0.000000 22 C 6.881906 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827617 2.538461 9.809947 0.000000 25 C 2.090980 7.665363 5.625299 7.948192 0.000000 26 C 8.869140 3.026384 11.110374 1.403718 9.062877 27 C 7.996329 3.776908 9.773103 1.403218 7.763338 28 C 9.908416 4.409871 12.216131 2.425840 9.888831 29 C 9.132409 4.958867 11.008130 2.426748 8.707889 30 C 10.032663 5.218558 12.175432 2.803578 9.731569 31 C 11.259260 6.623474 13.446252 4.232192 10.808404 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826937 6.131359 4.664272 3.871316 34 H 2.646437 4.615836 5.108658 6.064873 4.137499 35 H 6.403970 4.873248 5.722726 4.902777 6.523930 36 H 6.147267 5.781240 4.315747 6.398495 6.582058 37 H 7.005553 4.632299 5.935098 5.352404 7.591964 38 H 3.674878 5.668581 5.125128 5.630427 3.138569 39 H 4.680240 7.284716 3.372950 7.430686 4.273569 40 H 5.044405 8.517359 2.162736 9.989481 6.329240 41 H 5.767356 9.439580 2.145524 9.847001 5.532919 42 H 1.081130 6.952302 5.157143 8.219128 3.150568 43 H 7.618050 1.080610 9.826926 2.948440 8.470735 44 H 3.136696 8.482502 6.216929 8.509211 1.081487 45 H 9.018273 2.729622 11.352684 2.165551 9.438731 46 H 7.395805 4.042901 8.870588 2.147512 7.057139 47 H 10.758836 5.069039 13.205103 3.408739 10.799472 48 H 9.461183 5.900689 11.162481 3.409931 8.811392 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143535 8.076900 7.522891 8.394714 33 H 5.737285 4.985698 6.842650 6.223808 7.057528 34 H 7.087444 6.531975 8.309356 7.839580 8.647164 35 H 6.243202 4.689264 7.183879 5.876906 7.031760 36 H 7.694168 6.366671 8.754323 7.608190 8.721875 37 H 6.515633 5.540868 7.612559 6.793035 7.738458 38 H 6.950314 5.295614 7.808293 6.372798 7.561276 39 H 8.816592 7.037914 9.704905 8.114782 9.397447 40 H 11.155677 10.252742 12.394144 11.584672 12.596348 41 H 11.226106 9.504228 12.161906 10.585113 11.875159 42 H 9.192566 8.547968 10.312001 9.739888 10.566381 43 H 2.918971 4.322936 4.254899 5.323126 5.299480 44 H 9.622557 8.174536 10.336519 8.997600 10.053732 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375630 3.252961 0.000000 34 H 10.008978 2.605515 1.778923 0.000000 35 H 8.273442 3.059628 4.266718 4.747886 0.000000 36 H 10.001519 2.495852 4.718873 4.526875 1.776025 37 H 9.047410 2.476030 4.855839 4.878031 1.774296 38 H 8.729639 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319927 4.529530 4.581903 3.540352 40 H 13.954415 4.494531 6.149403 4.651210 6.434442 41 H 13.020485 5.807069 6.601174 6.116757 5.550741 42 H 11.839096 4.907537 3.584445 2.546366 6.838152 43 H 6.633716 5.144526 4.666048 5.396514 5.930007 44 H 11.033601 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840288 5.920917 7.093378 6.713310 46 H 4.596591 5.578245 4.518467 6.038744 3.823316 47 H 2.676191 8.953781 7.720539 9.141074 8.206120 48 H 2.676153 8.052314 6.726644 8.371788 6.088285 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929040 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348150 4.682228 43 H 6.816210 5.593054 6.662763 8.345201 9.357188 44 H 7.267648 8.338407 3.663386 4.659115 7.148415 45 H 8.007978 6.736572 7.464774 9.317935 11.190507 46 H 5.532256 4.920579 4.403363 6.025981 9.500971 47 H 9.741788 8.530475 8.831871 10.759922 13.294366 48 H 7.851328 7.199970 6.471338 8.093526 11.928974 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484702 7.616173 0.000000 44 H 5.801613 4.167719 9.289879 0.000000 45 H 11.662314 9.219386 2.255156 10.080915 0.000000 46 H 8.488826 8.010622 4.795828 7.443614 4.298394 47 H 13.211274 11.115131 4.702439 11.253958 2.452105 48 H 10.531210 10.157173 6.345178 8.983201 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710320159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2231. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 2817 2623. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1485 494. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000029 -0.000001584 -0.000001074 2 9 -0.000000040 -0.000000397 -0.000000407 3 9 -0.000000398 0.000001974 -0.000000072 4 8 -0.000000066 0.000000796 0.000000324 5 7 0.000000278 -0.000000180 0.000001535 6 7 -0.000000251 -0.000000458 -0.000000611 7 7 0.000000530 0.000000547 0.000001532 8 7 0.000000759 -0.000000137 0.000002506 9 7 0.000000157 -0.000000532 0.000000039 10 6 -0.000000053 0.000000269 0.000000024 11 6 -0.000000189 0.000000002 -0.000000751 12 6 0.000000318 -0.000000519 0.000000563 13 6 -0.000000147 0.000000772 0.000000025 14 6 -0.000000481 0.000000692 -0.000001312 15 6 -0.000000016 -0.000000532 -0.000000866 16 6 -0.000000129 0.000000398 -0.000000235 17 6 -0.000000214 0.000001566 0.000000228 18 6 -0.000000043 -0.000001033 -0.000000825 19 6 -0.000000194 0.000000778 -0.000000228 20 6 -0.000000323 0.000001993 0.000000161 21 6 0.000000374 -0.000000135 0.000001751 22 6 0.000000070 -0.000001776 -0.000000833 23 6 -0.000000319 0.000001571 -0.000000018 24 6 0.000000075 -0.000000945 -0.000000547 25 6 0.000000464 0.000000574 0.000002466 26 6 0.000000208 -0.000001553 -0.000000644 27 6 -0.000000013 -0.000000194 -0.000000368 28 6 0.000000144 -0.000001403 -0.000000680 29 6 0.000000170 -0.000000110 -0.000000037 30 6 0.000000170 -0.000000704 -0.000000281 31 6 -0.000000211 -0.000000759 0.000000056 32 1 -0.000000211 -0.000000312 -0.000001041 33 1 0.000000299 -0.000000629 0.000000640 34 1 0.000000244 -0.000000816 0.000000354 35 1 -0.000000496 0.000000992 -0.000001091 36 1 -0.000000561 0.000001089 -0.000001332 37 1 -0.000000607 0.000000457 -0.000001912 38 1 0.000000061 0.000000894 0.000000886 39 1 -0.000000249 0.000001873 0.000000362 40 1 -0.000000200 0.000000466 -0.000000418 41 1 -0.000000404 0.000002617 0.000000323 42 1 0.000000612 -0.000000775 0.000001480 43 1 0.000000191 -0.000002331 -0.000000989 44 1 0.000000620 0.000000937 0.000002869 45 1 0.000000145 -0.000002151 -0.000000864 46 1 -0.000000123 0.000000245 -0.000000201 47 1 0.000000164 -0.000001964 -0.000000595 48 1 -0.000000084 0.000000429 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002869 RMS 0.000000897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000047 Search for a local minimum. Step number 186 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -3.18D-12 DEPred=-2.46D-11 R= 1.30D-01 Trust test= 1.30D-01 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.89396489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57153 0.42847 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 -0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 -0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 0.00000 -0.00000 2.55519 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 0.00000 2.95215 R17 2.92380 0.00000 -0.00000 0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 -0.00000 0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 -0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 -0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 -0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 -0.00000 -0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 -0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 -0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 -0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 0.00000 -0.00000 1.86957 A3 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 -0.00000 -0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 -0.00000 0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 -0.00000 0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 0.00000 1.93151 A12 1.91931 -0.00000 -0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 -0.00000 0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 -0.00000 -0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 -0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 -0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 -0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 -0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 -0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 -0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 -0.00000 0.00000 1.90543 A27 2.14799 0.00000 -0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 0.00000 0.00000 -0.00000 0.00000 2.02909 A30 1.92604 0.00000 -0.00000 0.00000 0.00000 1.92604 A31 1.93093 0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 0.00000 0.00000 -0.00000 0.00000 1.91991 A33 1.89927 -0.00000 -0.00000 0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 -0.00000 0.00000 -0.00000 1.89053 A36 1.98159 0.00000 -0.00000 0.00000 0.00000 1.98159 A37 2.10868 -0.00000 0.00000 -0.00000 0.00000 2.10868 A38 2.19254 -0.00000 -0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 0.00000 -0.00000 0.00000 -0.00000 2.08306 A40 2.04180 -0.00000 0.00000 -0.00000 0.00000 2.04180 A41 2.15832 0.00000 -0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 -0.00000 0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09197 -0.00000 -0.00000 0.00000 -0.00000 2.09197 A45 2.00005 -0.00000 -0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 -0.00000 0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 0.00000 -0.00000 0.00000 0.00000 2.11041 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 -0.00000 -0.00000 0.00000 -0.00000 2.06651 A52 2.12108 0.00000 -0.00000 0.00000 0.00000 2.12108 A53 2.09560 0.00000 0.00000 -0.00000 0.00000 2.09560 A54 1.92709 0.00000 -0.00000 0.00000 0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 -0.00000 0.00000 0.00000 1.92297 A58 2.10571 0.00000 -0.00000 0.00000 -0.00000 2.10571 A59 2.25449 0.00000 0.00000 -0.00000 0.00000 2.25449 A60 2.06900 0.00000 -0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 0.00000 0.00000 2.12519 A64 2.08611 0.00000 -0.00000 0.00000 -0.00000 2.08611 A65 2.07189 -0.00000 -0.00000 -0.00000 -0.00000 2.07189 A66 2.00203 0.00000 0.00000 -0.00000 0.00000 2.00203 A67 2.12300 -0.00000 -0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 0.00000 -0.00000 0.00000 0.00000 2.15814 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 -0.00000 0.00000 -0.00000 0.00000 2.10173 A71 2.07155 0.00000 -0.00000 0.00000 -0.00000 2.07155 A72 2.11072 -0.00000 0.00000 -0.00000 0.00000 2.11072 A73 2.07413 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-0.00000 -3.13999 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 -0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.561503D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595300 2.560096 2 9 0 -3.572668 -1.272264 1.666709 3 9 0 -6.950205 -1.307318 -1.571079 4 8 0 -0.926175 0.488296 -1.189487 5 7 0 -2.337248 2.045229 0.855974 6 7 0 1.552298 -0.731094 0.280553 7 7 0 -2.056189 2.825218 -0.211335 8 7 0 -3.813793 3.660734 0.926672 9 7 0 8.536340 1.812198 -1.368965 10 6 0 -1.598769 -0.113588 -0.111399 11 6 0 -0.842049 -1.436829 0.230528 12 6 0 -1.565814 0.843140 1.104101 13 6 0 -3.049142 -0.441382 -0.492668 14 6 0 -0.675951 -2.318590 -1.010148 15 6 0 0.497082 -1.198520 0.876665 16 6 0 -3.964459 -0.998948 0.401757 17 6 0 -3.519975 -0.193042 -1.784363 18 6 0 2.634597 -0.650793 1.128934 19 6 0 -5.275868 -1.299033 0.071118 20 6 0 -4.827796 -0.476983 -2.166573 21 6 0 -3.386780 2.555505 1.518553 22 6 0 2.388948 -1.078347 2.411132 23 6 0 -5.685239 -1.026158 -1.225830 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971907 3.777371 -0.126780 26 6 0 5.071601 -0.109651 1.399202 27 6 0 3.974883 0.359388 -0.700583 28 6 0 6.261742 0.388742 0.895848 29 6 0 5.160122 0.859849 -1.215762 30 6 0 6.313202 0.878168 -0.418292 31 6 0 7.538598 1.392806 -0.942213 32 1 0 -1.464039 -1.965965 0.958894 33 1 0 -0.528807 1.131597 1.293864 34 1 0 -1.974407 0.369030 1.996214 35 1 0 -0.042105 -1.822155 -1.746425 36 1 0 -1.646866 -2.529386 -1.465649 37 1 0 -0.212385 -3.269213 -0.733925 38 1 0 -1.187108 1.430092 -1.201671 39 1 0 -2.826933 0.228621 -2.503488 40 1 0 -5.949624 -1.729873 0.802054 41 1 0 -5.179903 -0.279686 -3.172799 42 1 0 -3.793325 2.101901 2.411754 43 1 0 3.058310 -1.114283 3.258707 44 1 0 -3.024277 4.579919 -0.849822 45 1 0 5.054319 -0.489606 2.415237 46 1 0 3.078627 0.343118 -1.310270 47 1 0 7.153821 0.399583 1.512875 48 1 0 5.198827 1.237912 -2.231892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076675 3.631710 6.197542 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129018 4.813279 7 N 5.930676 4.755641 6.548141 2.773972 1.351491 8 N 7.158653 4.994023 6.384151 4.783391 2.189757 9 N 9.352238 12.859134 15.798902 9.556365 11.101333 10 C 3.861742 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673145 2.969668 6.385352 2.407405 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916891 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231484 1.352148 3.591915 3.738332 3.481543 17 C 6.260152 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261436 9.979455 4.399056 5.662358 19 C 6.538939 2.333992 2.345268 4.868624 4.520572 20 C 7.406452 4.111189 2.355565 4.136317 4.658345 21 C 5.961500 3.835143 6.096329 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138956 5.874707 23 C 7.499629 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641536 11.139099 5.197339 6.619295 25 C 7.073808 5.392248 6.615657 4.016513 2.090195 26 C 4.702538 8.726203 12.441093 6.559890 7.734963 27 C 4.976474 8.076626 11.085722 4.927069 6.716244 28 C 6.077493 10.003439 13.546878 7.484963 8.757179 29 C 6.294000 9.440136 12.307838 6.097684 7.868150 30 C 6.766619 10.329667 13.491598 7.290769 8.821342 31 C 8.191202 11.720465 14.751663 8.516552 10.059397 32 H 2.768309 2.329923 6.077219 3.305788 4.106430 33 H 3.272549 3.896493 7.442484 2.595914 2.072904 34 H 3.416597 2.314489 6.347778 3.355846 2.059476 35 H 4.387107 4.941329 6.929476 2.535733 5.195846 36 H 4.784286 3.885967 5.443342 3.114814 5.176260 37 H 3.821657 4.587194 7.067395 3.851740 5.940212 38 H 5.206637 4.606651 6.390865 0.977350 2.436211 39 H 6.469804 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451323 42 H 5.869983 3.462481 6.119773 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183106 6.698335 44 H 8.006793 6.393880 7.112853 4.610725 3.131517 45 H 4.433281 8.694697 12.675487 7.051002 7.968184 46 H 4.908833 7.464020 10.167076 4.009252 6.076307 47 H 6.775795 10.857085 14.537807 8.520384 9.655054 48 H 7.117699 9.921653 12.430359 6.258128 8.184076 6 7 8 9 10 6 N 0.000000 7 N 5.090235 0.000000 8 N 6.964234 2.254399 0.000000 9 N 7.613546 10.703644 12.696961 0.000000 10 C 3.234836 2.975870 4.497713 10.392813 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588742 2.428883 3.608840 10.445509 1.547208 13 C 4.674940 3.425753 4.407558 11.835114 1.535057 14 C 3.025087 5.385344 7.024930 10.102399 2.553699 15 C 1.298968 4.888088 6.496036 8.873384 2.558503 16 C 5.524586 4.317595 4.691575 12.934759 2.577534 17 C 5.502848 3.704994 4.720977 12.228994 2.548756 18 C 1.377523 5.990196 7.759634 6.865595 4.443917 19 C 6.854945 5.239805 5.241081 14.231328 3.867771 20 C 6.838027 4.733846 5.264701 13.582219 3.844791 21 C 6.060435 2.199029 1.324460 12.290283 3.602469 22 C 2.315154 6.471043 7.945848 7.773983 4.816203 23 C 7.398527 5.388164 5.486578 14.502761 4.332895 24 C 2.454675 6.708622 8.609473 5.395591 5.555434 25 C 6.400047 1.323738 1.353564 11.740728 4.126173 26 C 3.744737 7.874812 9.663814 4.833288 6.839280 27 C 2.832083 6.534028 8.614541 4.833662 5.624628 28 C 4.879701 8.737863 10.593549 3.511325 7.940687 29 C 4.217398 7.546303 9.641894 3.511309 6.917355 30 C 5.073885 8.595379 10.588088 2.592014 7.979789 31 C 6.468530 9.728614 11.726594 1.163399 9.297900 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971097 2.732558 4.162030 9.472633 2.161034 34 H 4.073256 3.303456 3.919512 11.130273 2.194551 35 H 2.800210 5.292552 7.171690 9.324201 2.831203 36 H 4.064201 5.514765 6.981143 11.070519 2.769908 37 H 3.253509 6.388646 7.984477 10.137268 3.502509 38 H 3.791050 1.918970 4.050319 9.732391 1.934193 39 H 5.277272 3.548286 4.951696 11.529043 2.710643 40 H 7.586064 6.077388 5.799651 15.069929 4.730404 41 H 7.579706 5.307380 5.847976 13.991609 4.714263 42 H 6.414325 3.228223 2.153102 12.899551 4.011330 43 H 3.359212 7.329322 8.687058 7.745222 5.835014 44 H 7.101383 2.103291 2.150387 11.898642 4.960478 45 H 4.108447 8.273226 9.903765 5.634089 7.126630 46 H 2.452413 5.808169 7.969689 5.652280 4.850145 47 H 5.845862 9.678889 11.457194 3.494545 8.916806 48 H 4.846290 7.696587 9.852609 3.494774 7.247782 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814344 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439587 22 C 3.914446 4.587002 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582796 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172394 6.711943 8.344800 6.612014 4.731268 27 C 5.224576 5.847241 7.072581 5.375654 4.124304 28 C 7.364727 7.843500 9.450378 7.687265 5.979220 29 C 6.587301 7.114792 8.343146 6.648646 5.509907 30 C 7.548363 8.024824 9.455170 7.708295 6.310055 31 C 8.922858 9.347719 10.754840 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223274 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931636 6.400639 5.626444 43 H 4.948403 5.464097 7.199068 5.798119 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359036 6.879059 8.609549 6.922026 4.861910 46 H 4.573180 5.258332 6.231651 4.612117 3.718025 47 H 8.303659 8.740473 10.432156 8.663684 6.875381 48 H 7.050527 7.552818 8.594994 6.975269 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832945 4.530032 4.985246 22 C 6.664059 7.300776 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274905 9.174915 25 C 4.906907 4.337296 7.253850 5.578286 5.069972 26 C 9.134337 9.162817 2.510949 10.499930 10.528426 27 C 8.129784 7.592935 2.482733 9.429861 8.963025 28 C 10.331747 10.158937 3.780363 11.689534 11.537147 29 C 9.451427 8.762190 3.762700 10.734371 10.121743 30 C 10.479807 9.985240 4.273612 11.801960 11.358467 31 C 11.825695 11.203400 5.702207 13.133292 12.566737 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139902 4.491908 3.634727 5.471532 5.748345 34 H 2.893780 4.122798 4.799493 4.169900 5.117261 35 H 4.547220 3.840707 4.099330 5.565014 4.988873 36 H 3.346742 3.011415 5.347139 4.128568 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699276 4.790499 7.109229 4.386669 5.355544 43 H 7.582529 8.339968 2.220425 8.924874 9.593252 44 H 5.794320 4.888787 7.956047 6.362379 5.527999 45 H 9.254830 9.552126 2.745107 10.623692 10.892628 46 H 7.371380 6.637303 2.671093 8.625687 7.994833 47 H 11.260844 11.187176 4.655543 12.627791 12.564468 48 H 9.793133 8.846775 4.630079 11.020851 10.172428 21 22 23 24 25 21 C 0.000000 22 C 6.881905 0.000000 23 C 5.063879 8.855660 0.000000 24 C 7.827620 2.538461 9.809947 0.000000 25 C 2.090980 7.665361 5.625298 7.948195 0.000000 26 C 8.869132 3.026384 11.110373 1.403718 9.062868 27 C 7.996348 3.776909 9.773105 1.403218 7.763360 28 C 9.908410 4.409872 12.216129 2.425840 9.888825 29 C 9.132429 4.958867 11.008132 2.426748 8.707911 30 C 10.032670 5.218559 12.175433 2.803578 9.731577 31 C 11.259268 6.623474 13.446252 4.232192 10.808413 32 H 4.945082 4.212170 4.845078 5.688501 6.036411 33 H 3.200939 3.826936 6.131359 4.664275 3.871316 34 H 2.646437 4.615835 5.108658 6.064876 4.137499 35 H 6.403970 4.873249 5.722725 4.902775 6.523931 36 H 6.147266 5.781241 4.315746 6.398494 6.582058 37 H 7.005553 4.632301 5.935098 5.352402 7.591964 38 H 3.674878 5.668579 5.125127 5.630428 3.138569 39 H 4.680239 7.284715 3.372950 7.430686 4.273568 40 H 5.044403 8.517360 2.162736 9.989482 6.329239 41 H 5.767355 9.439579 2.145524 9.847001 5.532918 42 H 1.081130 6.952301 5.157142 8.219132 3.150568 43 H 7.618048 1.080610 9.826927 2.948441 8.470733 44 H 3.136696 8.482500 6.216928 8.509215 1.081487 45 H 9.018253 2.729622 11.352681 2.165551 9.438710 46 H 7.395836 4.042902 8.870592 2.147512 7.057174 47 H 10.758824 5.069038 13.205101 3.408739 10.799458 48 H 9.461212 5.900690 11.162484 3.409931 8.811426 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522889 8.394713 33 H 5.737278 4.985714 6.842646 6.223823 7.057534 34 H 7.087439 6.531988 8.309353 7.839592 8.647168 35 H 6.243206 4.689255 7.183882 5.876897 7.031757 36 H 7.694172 6.366663 8.754326 7.608182 8.721872 37 H 6.515640 5.540855 7.612563 6.793022 7.738454 38 H 6.950308 5.295626 7.808288 6.372810 7.561280 39 H 8.816589 7.037917 9.704903 8.114785 9.397447 40 H 11.155676 10.252745 12.394144 11.584675 12.596349 41 H 11.226104 9.504229 12.161904 10.585114 11.875158 42 H 9.192559 8.547985 10.311996 9.739906 10.566388 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622547 8.174558 10.336512 8.997623 10.053740 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252961 0.000000 34 H 10.008983 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526874 1.776025 37 H 9.047405 2.476030 4.855840 4.878031 1.774296 38 H 8.729642 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319927 4.529529 4.581903 3.540352 40 H 13.954416 4.494531 6.149403 4.651211 6.434442 41 H 13.020484 5.807070 6.601174 6.116758 5.550740 42 H 11.839104 4.907536 3.584445 2.546366 6.838151 43 H 6.633717 5.144526 4.666046 5.396513 5.930008 44 H 11.033611 6.968098 4.765887 5.189772 7.119255 45 H 4.581220 6.840290 5.920901 7.093365 6.713319 46 H 4.596591 5.578242 4.518495 6.038764 3.823298 47 H 2.676191 8.953783 7.720529 9.141067 8.206126 48 H 2.676153 8.052311 6.726666 8.371805 6.088272 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929039 6.135528 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410176 7.181037 4.505611 5.348149 4.682227 43 H 6.816211 5.593056 6.662761 8.345200 9.357188 44 H 7.267649 8.338407 3.663386 4.659115 7.148413 45 H 8.007987 6.736587 7.464762 9.317931 11.190505 46 H 5.532242 4.920556 4.403386 6.025987 9.500975 47 H 9.741794 8.530484 8.831863 10.759918 13.294364 48 H 7.851316 7.199951 6.471356 8.093531 11.928979 41 42 43 44 45 41 H 0.000000 42 H 6.227502 0.000000 43 H 10.484701 7.616172 0.000000 44 H 5.801612 4.167719 9.289877 0.000000 45 H 11.662311 9.219367 2.255153 10.080893 0.000000 46 H 8.488829 8.010650 4.795830 7.443651 4.298394 47 H 13.211271 11.115119 4.702439 11.253943 2.452105 48 H 10.531212 10.157200 6.345180 8.983238 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709753632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2070. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3400 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2070. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3219 509. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 -0.000001570 -0.000001049 2 9 -0.000000037 -0.000000396 -0.000000396 3 9 -0.000000380 0.000001977 -0.000000062 4 8 -0.000000091 0.000000842 0.000000313 5 7 0.000000418 -0.000000064 0.000001259 6 7 -0.000000014 -0.000000364 -0.000000688 7 7 0.000000344 0.000000381 0.000001879 8 7 0.000000566 0.000000151 0.000002445 9 7 0.000000126 -0.000000541 0.000000053 10 6 -0.000000056 0.000000346 0.000000063 11 6 -0.000000230 -0.000000001 -0.000000838 12 6 0.000000186 -0.000000320 0.000000594 13 6 -0.000000126 0.000000752 -0.000000010 14 6 -0.000000485 0.000000672 -0.000001321 15 6 -0.000000158 -0.000000614 -0.000000744 16 6 -0.000000129 0.000000380 -0.000000205 17 6 -0.000000247 0.000001564 0.000000199 18 6 0.000000021 -0.000001070 -0.000000640 19 6 -0.000000225 0.000000778 -0.000000250 20 6 -0.000000320 0.000001981 0.000000192 21 6 0.000000638 -0.000000450 0.000001755 22 6 0.000000070 -0.000001736 -0.000000981 23 6 -0.000000302 0.000001587 -0.000000052 24 6 0.000000001 -0.000000963 -0.000000560 25 6 0.000000644 0.000000484 0.000002349 26 6 0.000000086 -0.000001598 -0.000000660 27 6 -0.000000050 -0.000000224 -0.000000268 28 6 0.000000139 -0.000001502 -0.000000468 29 6 -0.000000058 -0.000000105 -0.000000148 30 6 0.000000088 -0.000000731 -0.000000250 31 6 0.000000139 -0.000000616 -0.000000093 32 1 -0.000000222 -0.000000324 -0.000001020 33 1 0.000000292 -0.000000668 0.000000635 34 1 0.000000261 -0.000000839 0.000000357 35 1 -0.000000486 0.000001007 -0.000001096 36 1 -0.000000569 0.000001092 -0.000001329 37 1 -0.000000600 0.000000446 -0.000001902 38 1 0.000000087 0.000000853 0.000000873 39 1 -0.000000249 0.000001864 0.000000369 40 1 -0.000000200 0.000000467 -0.000000412 41 1 -0.000000397 0.000002612 0.000000334 42 1 0.000000544 -0.000000788 0.000001567 43 1 0.000000134 -0.000002331 -0.000001053 44 1 0.000000590 0.000000974 0.000002865 45 1 0.000000170 -0.000002175 -0.000000896 46 1 -0.000000104 0.000000284 -0.000000193 47 1 0.000000217 -0.000001987 -0.000000601 48 1 -0.000000067 0.000000483 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002865 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000024 Search for a local minimum. Step number 187 out of a maximum of 288 All quantities 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= -2.46D-11 DEPred=-8.56D-12 R= 2.87D+00 Trust test= 2.87D+00 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-9.22414438D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 -0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 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2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 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0.00000 -0.00000 -0.00000 1.13171 D48 -3.09828 -0.00000 0.00000 -0.00000 -0.00000 -3.09828 D49 0.04798 0.00000 0.00000 -0.00000 -0.00000 0.04798 D50 1.12400 0.00000 0.00000 0.00000 0.00000 1.12400 D51 -2.01293 0.00000 0.00000 0.00000 0.00000 -2.01293 D52 -0.98887 -0.00000 0.00000 0.00000 0.00000 -0.98887 D53 2.15738 -0.00000 0.00000 0.00000 0.00000 2.15738 D54 1.12337 0.00000 0.00000 -0.00000 -0.00000 1.12337 D55 -0.97954 0.00000 0.00000 -0.00000 -0.00000 -0.97954 D56 -3.06759 0.00000 0.00000 -0.00000 -0.00000 -3.06759 D57 -1.07617 -0.00000 0.00000 -0.00000 -0.00000 -1.07617 D58 3.10410 -0.00000 0.00000 -0.00000 -0.00000 3.10410 D59 1.01605 -0.00000 0.00000 -0.00000 -0.00000 1.01605 D60 -3.12209 0.00000 0.00000 -0.00000 -0.00000 -3.12209 D61 1.05818 0.00000 0.00000 -0.00000 -0.00000 1.05818 D62 -1.02986 0.00000 0.00000 -0.00000 -0.00000 -1.02986 D63 1.92775 0.00000 0.00000 0.00001 0.00001 1.92776 D64 -1.24532 0.00000 0.00000 0.00001 0.00001 -1.24531 D65 -2.17288 0.00000 0.00000 0.00001 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-0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.000027 0.000004 NO Predicted change in Energy=-6.663103D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595304 2.560099 2 9 0 -3.572669 -1.272255 1.666716 3 9 0 -6.950207 -1.307322 -1.571071 4 8 0 -0.926174 0.488286 -1.189492 5 7 0 -2.337243 2.045233 0.855961 6 7 0 1.552297 -0.731093 0.280557 7 7 0 -2.056182 2.825216 -0.211352 8 7 0 -3.813785 3.660741 0.926649 9 7 0 8.536333 1.812216 -1.368958 10 6 0 -1.598768 -0.113591 -0.111400 11 6 0 -0.842050 -1.436832 0.230534 12 6 0 -1.565812 0.843144 1.104095 13 6 0 -3.049143 -0.441385 -0.492667 14 6 0 -0.675953 -2.318599 -1.010138 15 6 0 0.497081 -1.198520 0.876670 16 6 0 -3.964459 -0.998945 0.401762 17 6 0 -3.519976 -0.193052 -1.784363 18 6 0 2.634597 -0.650795 1.128936 19 6 0 -5.275869 -1.299031 0.071125 20 6 0 -4.827797 -0.476994 -2.166571 21 6 0 -3.386774 2.555514 1.518537 22 6 0 2.388950 -1.078351 2.411134 23 6 0 -5.685240 -1.026162 -1.225824 24 6 0 3.909276 -0.131163 0.612461 25 6 0 -2.971898 3.777371 -0.126803 26 6 0 5.071611 -0.109696 1.399187 27 6 0 3.974868 0.359437 -0.700563 28 6 0 6.261752 0.388701 0.895835 29 6 0 5.160105 0.859904 -1.215740 30 6 0 6.313197 0.878178 -0.418287 31 6 0 7.538592 1.392820 -0.942207 32 1 0 -1.464041 -1.965963 0.958902 33 1 0 -0.528803 1.131600 1.293856 34 1 0 -1.974405 0.369039 1.996210 35 1 0 -0.042107 -1.822168 -1.746417 36 1 0 -1.646868 -2.529396 -1.465638 37 1 0 -0.212388 -3.269221 -0.733910 38 1 0 -1.187106 1.430082 -1.201681 39 1 0 -2.826933 0.228605 -2.503491 40 1 0 -5.949626 -1.729865 0.802064 41 1 0 -5.179904 -0.279702 -3.172798 42 1 0 -3.793321 2.101916 2.411740 43 1 0 3.058312 -1.114285 3.258708 44 1 0 -3.024267 4.579915 -0.849849 45 1 0 5.054341 -0.489694 2.415206 46 1 0 3.078603 0.343202 -1.310238 47 1 0 7.153840 0.399505 1.512848 48 1 0 5.198799 1.238006 -2.231856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610429 4.273331 6.297522 0.000000 5 N 5.076683 3.631711 6.197544 2.932419 0.000000 6 N 2.562273 5.336625 8.720844 3.129017 4.813273 7 N 5.930683 4.755643 6.548144 2.773972 1.351490 8 N 7.158663 4.994025 6.384152 4.783390 2.189757 9 N 9.352237 12.859130 15.798902 9.556362 11.101316 10 C 3.861746 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369626 2.393664 3.840773 12 C 3.673153 2.969668 6.385352 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916996 14 C 3.916888 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231485 1.352149 3.591915 3.738332 3.481544 17 C 6.260154 3.616268 3.612973 2.746980 3.657880 18 C 2.537916 6.261435 9.979455 4.399057 5.662356 19 C 6.538940 2.333991 2.345268 4.868624 4.520574 20 C 7.406453 4.111189 2.355565 4.136316 4.658347 21 C 5.961510 3.835144 6.096330 4.202548 1.341979 22 C 1.712090 6.011045 10.155305 5.138959 5.874712 23 C 7.499630 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641534 11.139099 5.197338 6.619289 25 C 7.073817 5.392249 6.615660 4.016513 2.090195 26 C 4.702538 8.726208 12.441095 6.559899 7.734982 27 C 4.976473 8.076617 11.085717 4.927055 6.716206 28 C 6.077493 10.003442 13.546880 7.484970 8.757191 29 C 6.293999 9.440127 12.307834 6.097670 7.868112 30 C 6.766618 10.329663 13.491597 7.290766 8.821329 31 C 8.191202 11.720462 14.751662 8.516549 10.059382 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272558 3.896494 7.442484 2.595914 2.072904 34 H 3.416605 2.314489 6.347778 3.355846 2.059476 35 H 4.387105 4.941331 6.929477 2.535732 5.195846 36 H 4.784283 3.885969 5.443343 3.114813 5.176261 37 H 3.821650 4.587195 7.067395 3.851740 5.940212 38 H 5.206643 4.606651 6.390866 0.977350 2.436210 39 H 6.469806 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225283 41 H 8.361934 5.195118 2.599135 4.755788 5.451325 42 H 5.869992 3.462481 6.119773 4.877827 2.131624 43 H 2.446470 6.821239 11.114606 6.183110 6.698340 44 H 8.006801 6.393882 7.112857 4.610724 3.131517 45 H 4.433281 8.694708 12.675492 7.051018 7.968225 46 H 4.908832 7.464005 10.167069 4.009223 6.076242 47 H 6.775795 10.857092 14.537811 8.520396 9.655080 48 H 7.117698 9.921639 12.430353 6.258107 8.184019 6 7 8 9 10 6 N 0.000000 7 N 5.090229 0.000000 8 N 6.964228 2.254399 0.000000 9 N 7.613547 10.703626 12.696940 0.000000 10 C 3.234834 2.975870 4.497713 10.392808 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588737 2.428883 3.608840 10.445498 1.547209 13 C 4.674938 3.425754 4.407558 11.835111 1.535057 14 C 3.025089 5.385344 7.024930 10.102406 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524584 4.317597 4.691576 12.934755 2.577534 17 C 5.502847 3.704996 4.720978 12.228992 2.548756 18 C 1.377523 5.990195 7.759632 6.865595 4.443917 19 C 6.854944 5.239808 5.241082 14.231325 3.867771 20 C 6.838026 4.733849 5.264702 13.582218 3.844791 21 C 6.060429 2.199029 1.324460 12.290265 3.602469 22 C 2.315154 6.471048 7.945854 7.773982 4.816205 23 C 7.398526 5.388166 5.486579 14.502760 4.332896 24 C 2.454675 6.708616 8.609466 5.395591 5.555432 25 C 6.400041 1.323738 1.353564 11.740706 4.126173 26 C 3.744736 7.874832 9.663838 4.833288 6.839287 27 C 2.832085 6.533985 8.614496 4.833662 5.624614 28 C 4.879700 8.737877 10.593565 3.511325 7.940692 29 C 4.217400 7.546261 9.641847 3.511309 6.917342 30 C 5.073885 8.595364 10.588072 2.592014 7.979786 31 C 6.468531 9.728597 11.726575 1.163399 9.297896 32 H 3.329166 4.967446 6.097715 10.940798 2.143590 33 H 2.971090 2.732558 4.162031 9.472619 2.161034 34 H 4.073252 3.303456 3.919512 11.130262 2.194551 35 H 2.800213 5.292552 7.171689 9.324209 2.831203 36 H 4.064203 5.514766 6.981143 11.070526 2.769908 37 H 3.253513 6.388646 7.984477 10.137279 3.502509 38 H 3.791046 1.918970 4.050318 9.732383 1.934193 39 H 5.277271 3.548288 4.951696 11.529042 2.710643 40 H 7.586063 6.077391 5.799653 15.069927 4.730404 41 H 7.579705 5.307383 5.847977 13.991609 4.714263 42 H 6.414320 3.228223 2.153102 12.899534 4.011330 43 H 3.359212 7.329327 8.687064 7.745219 5.835016 44 H 7.101377 2.103291 2.150387 11.898618 4.960478 45 H 4.108445 8.273269 9.903816 5.634089 7.126644 46 H 2.452417 5.808094 7.969613 5.652280 4.850120 47 H 5.845860 9.678918 11.457228 3.494545 8.916815 48 H 4.846292 7.696520 9.852536 3.494774 7.247763 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814344 4.491182 17 C 3.574644 3.638083 1.397080 3.633984 4.922276 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587007 6.197631 4.757830 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582791 7.052456 5.333107 3.584987 25 C 5.643744 3.478775 4.235295 6.573621 6.148192 26 C 6.172392 6.711957 8.344805 6.612004 4.731267 27 C 5.224579 5.847212 7.072571 5.375672 4.124306 28 C 7.364726 7.843509 9.450382 7.687259 5.979219 29 C 6.587304 7.114764 8.343137 6.648664 5.509908 30 C 7.548364 8.024815 9.455167 7.708300 6.310055 31 C 8.922859 9.347709 10.754837 9.014322 7.720507 32 H 1.094245 2.814697 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466707 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788215 3.750410 39 H 3.766740 3.870756 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626444 43 H 4.948404 5.464101 7.199070 5.798116 3.498729 44 H 6.490804 4.461888 5.034049 7.289017 6.983629 45 H 6.359032 6.879091 8.609559 6.922004 4.861908 46 H 4.573184 5.258282 6.231634 4.612151 3.718027 47 H 8.303657 8.740493 10.432164 8.663672 6.875380 48 H 7.050530 7.552777 8.594980 6.975296 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832943 4.530033 4.985246 22 C 6.664060 7.300777 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924213 7.806559 1.470228 9.274904 9.174915 25 C 4.906909 4.337298 7.253849 5.578289 5.069975 26 C 9.134342 9.162822 2.510949 10.499934 10.528430 27 C 8.129775 7.592928 2.482733 9.429854 8.963019 28 C 10.331750 10.158941 3.780362 11.689537 11.537151 29 C 9.451419 8.762183 3.762700 10.734364 10.121737 30 C 10.479804 9.985239 4.273612 11.801958 11.358466 31 C 11.825692 11.203399 5.702207 13.133290 12.566736 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634726 5.471532 5.748346 34 H 2.893780 4.122798 4.799492 4.169901 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492592 5.581312 38 H 4.023046 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699276 4.790498 7.109228 4.386669 5.355544 43 H 7.582530 8.339970 2.220425 8.924874 9.593253 44 H 5.794322 4.888789 7.956045 6.362382 5.528002 45 H 9.254840 9.552135 2.745106 10.623699 10.892635 46 H 7.371365 6.637289 2.671093 8.625676 7.994823 47 H 11.260851 11.187183 4.655543 12.627797 12.564474 48 H 9.793120 8.846763 4.630079 11.020841 10.172420 21 22 23 24 25 21 C 0.000000 22 C 6.881910 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827614 2.538461 9.809947 0.000000 25 C 2.090980 7.665367 5.625301 7.948188 0.000000 26 C 8.869153 3.026384 11.110376 1.403718 9.062890 27 C 7.996307 3.776907 9.773100 1.403218 7.763313 28 C 9.908425 4.409872 12.216132 2.425840 9.888840 29 C 9.132388 4.958866 11.008127 2.426748 8.707863 30 C 10.032656 5.218558 12.175431 2.803577 9.731561 31 C 11.259251 6.623473 13.446251 4.232192 10.808393 32 H 4.945083 4.212170 4.845077 5.688501 6.036412 33 H 3.200939 3.826941 6.131360 4.664270 3.871316 34 H 2.646437 4.615839 5.108658 6.064871 4.137499 35 H 6.403970 4.873247 5.722726 4.902778 6.523930 36 H 6.147267 5.781239 4.315747 6.398496 6.582059 37 H 7.005553 4.632297 5.935099 5.352405 7.591964 38 H 3.674878 5.668584 5.125128 5.630426 3.138569 39 H 4.680239 7.284717 3.372950 7.430686 4.273570 40 H 5.044405 8.517360 2.162736 9.989481 6.329242 41 H 5.767355 9.439580 2.145524 9.847001 5.532921 42 H 1.081130 6.952306 5.157141 8.219126 3.150568 43 H 7.618054 1.080610 9.826927 2.948440 8.470738 44 H 3.136696 8.482505 6.216932 8.509207 1.081487 45 H 9.018300 2.729623 11.352687 2.165551 9.438759 46 H 7.395768 4.042900 8.870582 2.147512 7.057095 47 H 10.758854 5.069039 13.205106 3.408739 10.799491 48 H 9.461149 5.900688 11.162476 3.409931 8.811352 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143537 8.076899 7.522892 8.394714 33 H 5.737295 4.985679 6.842657 6.223790 7.057522 34 H 7.087452 6.531962 8.309361 7.839567 8.647159 35 H 6.243196 4.689275 7.183876 5.876916 7.031763 36 H 7.694163 6.366680 8.754319 7.608199 8.721877 37 H 6.515623 5.540883 7.612552 6.793049 7.738462 38 H 6.950322 5.295599 7.808298 6.372785 7.561273 39 H 8.816595 7.037909 9.704907 8.114778 9.397446 40 H 11.155679 10.252738 12.394146 11.584669 12.596347 41 H 11.226108 9.504225 12.161908 10.585110 11.875158 42 H 9.192579 8.547948 10.312010 9.739868 10.566375 43 H 2.918971 4.322934 4.254899 5.323124 5.299479 44 H 9.622570 8.174509 10.336528 8.997572 10.053722 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375624 3.252962 0.000000 34 H 10.008973 2.605516 1.778923 0.000000 35 H 8.273446 3.059628 4.266717 4.747886 0.000000 36 H 10.001522 2.495852 4.718873 4.526875 1.776026 37 H 9.047415 2.476030 4.855839 4.878031 1.774296 38 H 8.729634 4.034592 2.598107 3.460081 3.490686 39 H 10.546901 4.319926 4.529530 4.581903 3.540351 40 H 13.954414 4.494531 6.149403 4.651211 6.434442 41 H 13.020484 5.807069 6.601174 6.116758 5.550740 42 H 11.839089 4.907537 3.584446 2.546366 6.838151 43 H 6.633715 5.144525 4.666052 5.396517 5.930007 44 H 11.033589 6.968098 4.765887 5.189772 7.119254 45 H 4.581221 6.840285 5.920939 7.093395 6.713299 46 H 4.596591 5.578248 4.518434 6.038721 3.823338 47 H 2.676191 8.953780 7.720552 9.141084 8.206113 48 H 2.676153 8.052316 6.726618 8.371768 6.088301 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348148 4.682228 43 H 6.816209 5.593052 6.662766 8.345202 9.357189 44 H 7.267649 8.338407 3.663386 4.659117 7.148417 45 H 8.007967 6.736552 7.464789 9.317940 11.190511 46 H 5.532273 4.920607 4.403335 6.025972 9.500965 47 H 9.741781 8.530462 8.831881 10.759926 13.294369 48 H 7.851342 7.199992 6.471316 8.093519 11.928969 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484703 7.616178 0.000000 44 H 5.801615 4.167719 9.289882 0.000000 45 H 11.662317 9.219413 2.255159 10.080944 0.000000 46 H 8.488820 8.010588 4.795826 7.443568 4.298394 47 H 13.211276 11.115149 4.702440 11.253978 2.452106 48 H 10.531205 10.157143 6.345176 8.983157 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710633692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 -0.000001623 -0.000001101 2 9 -0.000000010 -0.000000384 -0.000000428 3 9 -0.000000399 0.000001976 -0.000000070 4 8 -0.000000054 0.000000856 0.000000330 5 7 0.000000273 -0.000000244 0.000001491 6 7 -0.000000226 -0.000000491 -0.000000577 7 7 0.000000655 0.000000621 0.000001568 8 7 0.000000905 -0.000000060 0.000002542 9 7 0.000000042 -0.000000583 0.000000087 10 6 -0.000000073 0.000000300 0.000000009 11 6 -0.000000179 0.000000006 -0.000000701 12 6 0.000000322 -0.000000555 0.000000514 13 6 -0.000000160 0.000000772 0.000000068 14 6 -0.000000472 0.000000693 -0.000001292 15 6 -0.000000023 -0.000000523 -0.000000878 16 6 -0.000000130 0.000000400 -0.000000218 17 6 -0.000000226 0.000001571 0.000000213 18 6 -0.000000033 -0.000001033 -0.000000883 19 6 -0.000000187 0.000000783 -0.000000236 20 6 -0.000000329 0.000001991 0.000000152 21 6 0.000000292 -0.000000112 0.000001731 22 6 0.000000083 -0.000001729 -0.000000836 23 6 -0.000000323 0.000001566 -0.000000021 24 6 0.000000073 -0.000000941 -0.000000544 25 6 0.000000267 0.000000466 0.000002427 26 6 0.000000112 -0.000001584 -0.000000675 27 6 -0.000000058 -0.000000225 -0.000000287 28 6 0.000000112 -0.000001504 -0.000000427 29 6 -0.000000086 -0.000000134 -0.000000171 30 6 -0.000000019 -0.000000792 -0.000000188 31 6 0.000000345 -0.000000521 -0.000000176 32 1 -0.000000216 -0.000000315 -0.000001037 33 1 0.000000307 -0.000000632 0.000000633 34 1 0.000000229 -0.000000829 0.000000366 35 1 -0.000000501 0.000000991 -0.000001086 36 1 -0.000000561 0.000001083 -0.000001341 37 1 -0.000000614 0.000000457 -0.000001916 38 1 0.000000068 0.000000890 0.000000894 39 1 -0.000000249 0.000001875 0.000000363 40 1 -0.000000197 0.000000466 -0.000000417 41 1 -0.000000402 0.000002617 0.000000323 42 1 0.000000607 -0.000000784 0.000001485 43 1 0.000000198 -0.000002331 -0.000000975 44 1 0.000000636 0.000000917 0.000002886 45 1 0.000000155 -0.000002127 -0.000000869 46 1 -0.000000091 0.000000245 -0.000000200 47 1 0.000000221 -0.000001942 -0.000000595 48 1 -0.000000047 0.000000452 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002886 RMS 0.000000897 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 0.000000050 Search for a local minimum. Step number 188 out of a maximum of 288 All quantities 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= 2.09D-11 DEPred=-6.66D-12 R=-3.14D+00 Trust test=-3.14D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.29675666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A59 2.25449 0.00000 0.00000 0.00000 0.00000 2.25450 A60 2.06900 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 -0.00000 0.00000 0.00000 0.00000 2.12519 A64 2.08611 0.00000 0.00000 -0.00000 -0.00000 2.08611 A65 2.07189 0.00000 0.00000 -0.00000 -0.00000 2.07189 A66 2.00203 0.00000 0.00000 0.00000 0.00000 2.00203 A67 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 -0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10173 -0.00000 0.00000 0.00000 0.00000 2.10173 A71 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A72 2.11072 -0.00000 0.00000 0.00000 0.00000 2.11072 A73 2.07413 0.00000 0.00000 -0.00000 -0.00000 2.07413 A74 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A75 2.09136 -0.00000 0.00000 0.00000 0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 -0.00000 0.00000 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1.10083 0.00000 0.00000 0.00000 0.00000 1.10084 D12 -3.12433 -0.00000 0.00000 0.00000 0.00000 -3.12433 D13 2.11781 0.00000 0.00000 0.00000 0.00000 2.11781 D14 -2.07837 0.00000 0.00000 0.00000 0.00000 -2.07837 D15 -0.02035 0.00000 0.00000 0.00000 0.00000 -0.02035 D16 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D17 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D18 -3.11162 -0.00000 0.00000 -0.00000 -0.00000 -3.11163 D19 0.03714 0.00000 0.00000 -0.00000 -0.00000 0.03714 D20 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D21 -3.11986 -0.00000 0.00000 -0.00001 -0.00001 -3.11987 D22 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D23 -3.13388 0.00000 0.00000 -0.00000 -0.00000 -3.13389 D24 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D25 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D26 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D27 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D29 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D30 -0.92512 -0.00000 0.00000 -0.00000 -0.00000 -0.92512 D31 1.24543 -0.00000 0.00000 -0.00000 -0.00000 1.24543 D32 -2.98993 -0.00000 0.00000 -0.00000 -0.00000 -2.98994 D33 -2.99522 -0.00000 0.00000 -0.00000 -0.00000 -2.99523 D34 -0.82468 0.00000 0.00000 -0.00000 -0.00000 -0.82468 D35 1.22314 -0.00000 0.00000 -0.00000 -0.00000 1.22314 D36 1.17134 0.00000 0.00000 -0.00000 -0.00000 1.17134 D37 -2.94130 0.00000 0.00000 -0.00000 -0.00000 -2.94130 D38 -0.89348 0.00000 0.00000 -0.00000 -0.00000 -0.89348 D39 1.15900 0.00000 0.00000 0.00000 0.00000 1.15900 D40 -0.92547 -0.00000 0.00000 0.00000 0.00000 -0.92547 D41 -3.02598 -0.00000 0.00000 0.00000 0.00000 -3.02598 D42 -3.07281 0.00000 0.00000 0.00000 0.00000 -3.07281 D43 1.12590 0.00000 0.00000 0.00000 0.00000 1.12590 D44 -0.97461 0.00000 0.00000 0.00000 0.00000 -0.97461 D45 -0.96650 0.00000 0.00000 0.00000 0.00000 -0.96650 D46 -3.05097 0.00000 0.00000 0.00000 0.00000 -3.05097 D47 1.13171 0.00000 0.00000 0.00000 0.00000 1.13171 D48 -3.09828 0.00000 0.00000 0.00000 0.00000 -3.09827 D49 0.04798 0.00000 0.00000 0.00000 0.00000 0.04798 D50 1.12400 -0.00000 0.00000 -0.00000 -0.00000 1.12400 D51 -2.01293 -0.00000 0.00000 -0.00000 -0.00000 -2.01293 D52 -0.98887 0.00000 0.00000 0.00000 0.00000 -0.98887 D53 2.15738 0.00000 0.00000 -0.00000 -0.00000 2.15738 D54 1.12337 -0.00000 0.00000 0.00000 0.00000 1.12337 D55 -0.97954 -0.00000 0.00000 0.00000 0.00000 -0.97954 D56 -3.06759 -0.00000 0.00000 0.00000 0.00000 -3.06759 D57 -1.07617 0.00000 0.00000 0.00000 0.00000 -1.07617 D58 3.10410 0.00000 0.00000 0.00000 0.00000 3.10410 D59 1.01605 0.00000 0.00000 0.00000 0.00000 1.01605 D60 -3.12209 -0.00000 0.00000 0.00000 0.00000 -3.12209 D61 1.05818 -0.00000 0.00000 0.00000 0.00000 1.05818 D62 -1.02986 -0.00000 0.00000 0.00000 0.00000 -1.02986 D63 1.92776 -0.00000 0.00000 -0.00002 -0.00002 1.92775 D64 -1.24531 -0.00000 0.00000 -0.00001 -0.00001 -1.24533 D65 -2.17288 -0.00000 0.00000 -0.00002 -0.00002 -2.17289 D66 0.93723 -0.00000 0.00000 -0.00001 -0.00001 0.93722 D67 -0.10992 -0.00000 0.00000 -0.00002 -0.00002 -0.10994 D68 3.00019 -0.00000 0.00000 -0.00001 -0.00001 3.00017 D69 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D70 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D71 3.13491 0.00000 0.00000 0.00000 0.00000 3.13491 D72 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D73 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D74 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D75 0.00433 -0.00000 0.00000 -0.00000 -0.00000 0.00433 D76 -3.12887 -0.00000 0.00000 -0.00000 -0.00000 -3.12887 D77 -3.13788 -0.00000 0.00000 0.00000 0.00000 -3.13788 D78 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D79 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D80 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D81 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D82 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D83 3.13217 0.00000 0.00000 0.00000 0.00000 3.13217 D84 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D85 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D86 -3.13714 0.00000 0.00000 -0.00001 -0.00001 -3.13715 D87 3.13896 0.00000 0.00000 0.00000 0.00000 3.13897 D88 0.00102 -0.00000 0.00000 -0.00001 -0.00001 0.00102 D89 -3.06416 -0.00000 0.00000 -0.00008 -0.00008 -3.06424 D90 0.07829 -0.00000 0.00000 -0.00008 -0.00008 0.07821 D91 0.08100 -0.00000 0.00000 -0.00008 -0.00008 0.08092 D92 -3.05973 -0.00000 0.00000 -0.00008 -0.00008 -3.05982 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D95 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D101 -3.13727 0.00000 0.00000 -0.00000 -0.00000 -3.13727 D102 0.00979 -0.00000 0.00000 -0.00001 -0.00001 0.00978 D103 0.00348 0.00000 0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 0.00000 -0.00001 -0.00001 -3.13266 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00277 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14085 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 0.00000 0.00000 0.00001 0.00001 3.13438 D112 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000357 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.741852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763579 -1.595297 2.560091 2 9 0 -3.572667 -1.272273 1.666703 3 9 0 -6.950203 -1.307313 -1.571086 4 8 0 -0.926175 0.488307 -1.189482 5 7 0 -2.337254 2.045225 0.855988 6 7 0 1.552301 -0.731095 0.280548 7 7 0 -2.056197 2.825220 -0.211318 8 7 0 -3.813800 3.660727 0.926696 9 7 0 8.536349 1.812179 -1.368972 10 6 0 -1.598769 -0.113584 -0.111398 11 6 0 -0.842047 -1.436828 0.230522 12 6 0 -1.565817 0.843136 1.104107 13 6 0 -3.049142 -0.441378 -0.492670 14 6 0 -0.675949 -2.318582 -1.010159 15 6 0 0.497083 -1.198519 0.876660 16 6 0 -3.964458 -0.998951 0.401752 17 6 0 -3.519975 -0.193031 -1.784363 18 6 0 2.634598 -0.650792 1.128931 19 6 0 -5.275866 -1.299035 0.071111 20 6 0 -4.827796 -0.476972 -2.166576 21 6 0 -3.386785 2.555496 1.518571 22 6 0 2.388947 -1.078342 2.411130 23 6 0 -5.685238 -1.026153 -1.225836 24 6 0 3.909279 -0.131163 0.612456 25 6 0 -2.971918 3.777369 -0.126758 26 6 0 5.071589 -0.109604 1.399217 27 6 0 3.974899 0.359337 -0.700603 28 6 0 6.261732 0.388784 0.895862 29 6 0 5.160139 0.859794 -1.215783 30 6 0 6.313207 0.878158 -0.418296 31 6 0 7.538605 1.392791 -0.942219 32 1 0 -1.464037 -1.965967 0.958885 33 1 0 -0.528810 1.131595 1.293872 34 1 0 -1.974409 0.369020 1.996217 35 1 0 -0.042104 -1.822142 -1.746433 36 1 0 -1.646863 -2.529376 -1.465661 37 1 0 -0.212382 -3.269205 -0.733941 38 1 0 -1.187111 1.430102 -1.201661 39 1 0 -2.826933 0.228636 -2.503486 40 1 0 -5.949623 -1.729880 0.802044 41 1 0 -5.179902 -0.279669 -3.172800 42 1 0 -3.793327 2.101887 2.411770 43 1 0 3.058307 -1.114279 3.258706 44 1 0 -3.024291 4.579921 -0.849795 45 1 0 5.054296 -0.489516 2.415268 46 1 0 3.078653 0.343032 -1.310304 47 1 0 7.153801 0.399661 1.512903 48 1 0 5.198855 1.237817 -2.231928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439090 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610420 4.273330 6.297522 0.000000 5 N 5.076665 3.631707 6.197540 2.932418 0.000000 6 N 2.562273 5.336627 8.720846 3.129021 4.813285 7 N 5.930667 4.755638 6.548136 2.773971 1.351491 8 N 7.158643 4.994021 6.384149 4.783391 2.189757 9 N 9.352239 12.859138 15.798904 9.556370 11.101350 10 C 3.861738 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089656 6.369626 2.393665 3.840773 12 C 3.673136 2.969666 6.385351 2.407404 1.449722 13 C 5.018737 2.372205 4.138974 2.420093 2.916994 14 C 3.916895 4.080604 6.379936 2.823720 5.028443 15 C 1.749970 4.146381 7.839986 3.023241 4.307640 16 C 5.231481 1.352148 3.591915 3.738331 3.481541 17 C 6.260150 3.616268 3.612973 2.746981 3.657878 18 C 2.537917 6.261436 9.979455 4.399055 5.662359 19 C 6.538937 2.333992 2.345268 4.868624 4.520570 20 C 7.406450 4.111189 2.355565 4.136317 4.658344 21 C 5.961490 3.835142 6.096329 4.202549 1.341979 22 C 1.712090 6.011042 10.155304 5.138952 5.874700 23 C 7.499627 3.590308 1.341039 4.994356 4.997634 24 C 3.978994 7.641537 11.139099 5.197339 6.619301 25 C 7.073799 5.392244 6.615651 4.016513 2.090194 26 C 4.702538 8.726197 12.441090 6.559881 7.734943 27 C 4.976474 8.076636 11.085726 4.927085 6.716283 28 C 6.077493 10.003435 13.546875 7.484957 8.757166 29 C 6.294000 9.440145 12.307842 6.097698 7.868188 30 C 6.766619 10.329670 13.491599 7.290772 8.821355 31 C 8.191203 11.720469 14.751664 8.516556 10.059413 32 H 2.768309 2.329922 6.077219 3.305788 4.106429 33 H 3.272540 3.896492 7.442483 2.595912 2.072904 34 H 3.416588 2.314488 6.347777 3.355846 2.059476 35 H 4.387110 4.941328 6.929476 2.535735 5.195847 36 H 4.784289 3.885966 5.443342 3.114816 5.176260 37 H 3.821664 4.587193 7.067395 3.851742 5.940212 38 H 5.206631 4.606650 6.390864 0.977350 2.436210 39 H 6.469801 4.494366 4.497763 2.325278 3.850434 40 H 6.940888 2.570400 2.609880 5.841366 5.225278 41 H 8.361931 5.195118 2.599135 4.755789 5.451322 42 H 5.869971 3.462481 6.119775 4.877829 2.131624 43 H 2.446470 6.821235 11.114604 6.183102 6.698328 44 H 8.006784 6.393876 7.112845 4.610724 3.131517 45 H 4.433281 8.694686 12.675481 7.050985 7.968141 46 H 4.908833 7.464036 10.167084 4.009283 6.076374 47 H 6.775795 10.857078 14.537802 8.520373 9.655026 48 H 7.117700 9.921667 12.430366 6.258151 8.184135 6 7 8 9 10 6 N 0.000000 7 N 5.090242 0.000000 8 N 6.964240 2.254399 0.000000 9 N 7.613546 10.703665 12.696984 0.000000 10 C 3.234839 2.975869 4.497714 10.392818 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588748 2.428883 3.608839 10.445521 1.547208 13 C 4.674941 3.425749 4.407558 11.835118 1.535057 14 C 3.025084 5.385344 7.024931 10.102393 2.553700 15 C 1.298968 4.888089 6.496037 8.873385 2.558503 16 C 5.524587 4.317591 4.691573 12.934762 2.577534 17 C 5.502850 3.704991 4.720978 12.228997 2.548756 18 C 1.377523 5.990199 7.759634 6.865596 4.443917 19 C 6.854946 5.239801 5.241079 14.231331 3.867770 20 C 6.838028 4.733842 5.264701 13.582221 3.844791 21 C 6.060441 2.199030 1.324460 12.290302 3.602470 22 C 2.315154 6.471038 7.945841 7.773984 4.816200 23 C 7.398528 5.388159 5.486576 14.502763 4.332895 24 C 2.454675 6.708630 8.609479 5.395592 5.555436 25 C 6.400055 1.323738 1.353564 11.740752 4.126172 26 C 3.744738 7.874793 9.663789 4.833288 6.839273 27 C 2.832081 6.534072 8.614587 4.833662 5.624641 28 C 4.879702 8.737850 10.593532 3.511325 7.940682 29 C 4.217397 7.546348 9.641941 3.511309 6.917367 30 C 5.073885 8.595395 10.588104 2.592014 7.979793 31 C 6.468531 9.728633 11.726614 1.163399 9.297904 32 H 3.329166 4.967444 6.097713 10.940796 2.143591 33 H 2.971104 2.732559 4.162030 9.472646 2.161034 34 H 4.073260 3.303456 3.919512 11.130284 2.194551 35 H 2.800207 5.292553 7.171692 9.324195 2.831204 36 H 4.064199 5.514764 6.981143 11.070513 2.769908 37 H 3.253505 6.388646 7.984478 10.137259 3.502509 38 H 3.791054 1.918969 4.050319 9.732402 1.934193 39 H 5.277274 3.548283 4.951697 11.529046 2.710643 40 H 7.586065 6.077384 5.799648 15.069932 4.730403 41 H 7.579706 5.307376 5.847976 13.991610 4.714263 42 H 6.414330 3.228223 2.153102 12.899568 4.011331 43 H 3.359212 7.329316 8.687048 7.745224 5.835010 44 H 7.101391 2.103291 2.150387 11.898669 4.960477 45 H 4.108450 8.273182 9.903711 5.634089 7.126615 46 H 2.452409 5.808245 7.969766 5.652281 4.850170 47 H 5.845863 9.678860 11.457158 3.494545 8.916796 48 H 4.846288 7.696655 9.852682 3.494775 7.247801 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104845 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834032 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439587 22 C 3.914446 4.586997 6.197627 4.757835 2.438891 23 C 5.074064 5.088468 2.797945 5.177824 6.532327 24 C 4.942240 5.582800 7.052458 5.333103 3.584987 25 C 5.643744 3.478775 4.235290 6.573621 6.148193 26 C 6.172396 6.711927 8.344794 6.612024 4.731269 27 C 5.224574 5.847270 7.072590 5.375636 4.124303 28 C 7.364728 7.843490 9.450374 7.687273 5.979221 29 C 6.587299 7.114819 8.343155 6.648629 5.509906 30 C 7.548363 8.024833 9.455172 7.708290 6.310055 31 C 8.922858 9.347730 10.754843 9.014310 7.720507 32 H 1.094245 2.814695 2.635136 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829550 4.236449 3.133506 35 H 2.167193 4.189390 3.538462 1.091014 2.749589 36 H 2.172194 4.240768 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733544 3.788217 3.750410 39 H 3.766742 3.870756 2.131121 3.653092 4.950883 40 H 5.147800 5.092092 3.427726 5.607342 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931638 6.400640 5.626443 43 H 4.948403 5.464091 7.199066 5.798121 3.498729 44 H 6.490804 4.461888 5.034044 7.289017 6.983630 45 H 6.359040 6.879026 8.609537 6.922047 4.861913 46 H 4.573175 5.258382 6.231669 4.612083 3.718023 47 H 8.303661 8.740453 10.432148 8.663698 6.875382 48 H 7.050523 7.552859 8.595008 6.975242 6.140497 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824631 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770289 4.299013 6.832945 4.530031 4.985246 22 C 6.664057 7.300774 1.373746 8.017091 8.567287 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924215 7.806560 1.470228 9.274905 9.174915 25 C 4.906902 4.337292 7.253853 5.578281 5.069967 26 C 9.134332 9.162812 2.510949 10.499926 10.528422 27 C 8.129792 7.592943 2.482733 9.429867 8.963031 28 C 10.331743 10.158933 3.780363 11.689531 11.537144 29 C 9.451435 8.762198 3.762700 10.734377 10.121748 30 C 10.479809 9.985242 4.273612 11.801962 11.358468 31 C 11.825698 11.203403 5.702208 13.133295 12.566739 32 H 2.738178 3.859481 4.307831 3.970262 4.827057 33 H 4.139901 4.491908 3.634729 5.471531 5.748345 34 H 2.893779 4.122798 4.799494 4.169900 5.117261 35 H 4.547219 3.840707 4.099330 5.565014 4.988873 36 H 3.346742 3.011416 5.347139 4.128568 3.849932 37 H 4.530113 4.637500 4.293212 5.492590 5.581313 38 H 4.023044 2.901096 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699277 4.790502 7.109229 4.386671 5.355547 43 H 7.582527 8.339966 2.220426 8.924872 9.593250 44 H 5.794315 4.888782 7.956050 6.362373 5.527993 45 H 9.254820 9.552117 2.745107 10.623684 10.892621 46 H 7.371395 6.637318 2.671093 8.625699 7.994844 47 H 11.260837 11.187169 4.655543 12.627785 12.564462 48 H 9.793145 8.846787 4.630078 11.020861 10.172438 21 22 23 24 25 21 C 0.000000 22 C 6.881897 0.000000 23 C 5.063879 8.855659 0.000000 24 C 7.827626 2.538461 9.809948 0.000000 25 C 2.090980 7.665355 5.625292 7.948203 0.000000 26 C 8.869109 3.026383 11.110369 1.403718 9.062846 27 C 7.996388 3.776910 9.773111 1.403218 7.763408 28 C 9.908395 4.409871 12.216127 2.425840 9.888810 29 C 9.132470 4.958869 11.008138 2.426748 8.707960 30 C 10.032684 5.218560 12.175434 2.803578 9.731596 31 C 11.259285 6.623475 13.446254 4.232193 10.808435 32 H 4.945082 4.212171 4.845079 5.688501 6.036409 33 H 3.200938 3.826929 6.131358 4.664281 3.871316 34 H 2.646437 4.615829 5.108658 6.064879 4.137499 35 H 6.403971 4.873251 5.722725 4.902773 6.523932 36 H 6.147267 5.781243 4.315746 6.398493 6.582057 37 H 7.005553 4.632307 5.935098 5.352399 7.591964 38 H 3.674879 5.668574 5.125126 5.630431 3.138569 39 H 4.680241 7.284713 3.372951 7.430686 4.273566 40 H 5.044402 8.517358 2.162736 9.989483 6.329233 41 H 5.767356 9.439578 2.145524 9.847001 5.532913 42 H 1.081130 6.952292 5.157144 8.219135 3.150568 43 H 7.618039 1.080610 9.826925 2.948442 8.470726 44 H 3.136696 8.482494 6.216921 8.509223 1.081487 45 H 9.018204 2.729620 11.352674 2.165551 9.438661 46 H 7.395905 4.042904 8.870602 2.147512 7.057256 47 H 10.758792 5.069038 13.205096 3.408739 10.799425 48 H 9.461275 5.900692 11.162493 3.409931 8.811503 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808406 6.143531 8.076902 7.522886 8.394713 33 H 5.737259 4.985750 6.842634 6.223856 7.057545 34 H 7.087424 6.532013 8.309344 7.839616 8.647177 35 H 6.243217 4.689235 7.183889 5.876878 7.031752 36 H 7.694181 6.366647 8.754332 7.608166 8.721868 37 H 6.515658 5.540826 7.612575 6.792996 7.738447 38 H 6.950294 5.295653 7.808279 6.372836 7.561287 39 H 8.816584 7.037925 9.704898 8.114793 9.397449 40 H 11.155672 10.252751 12.394141 11.584681 12.596352 41 H 11.226101 9.504234 12.161901 10.585119 11.875159 42 H 9.192535 8.548022 10.311980 9.739944 10.566400 43 H 2.918968 4.322940 4.254899 5.323130 5.299483 44 H 9.622524 8.174609 10.336497 8.997677 10.053760 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375649 3.252961 0.000000 34 H 10.008993 2.605514 1.778923 0.000000 35 H 8.273433 3.059628 4.266719 4.747886 0.000000 36 H 10.001510 2.495852 4.718874 4.526874 1.776025 37 H 9.047397 2.476030 4.855841 4.878030 1.774296 38 H 8.729652 4.034592 2.598105 3.460080 3.490689 39 H 10.546904 4.319928 4.529529 4.581903 3.540353 40 H 13.954419 4.494531 6.149402 4.651210 6.434441 41 H 13.020485 5.807071 6.601173 6.116758 5.550740 42 H 11.839119 4.907535 3.584444 2.546365 6.838153 43 H 6.633719 5.144526 4.666040 5.396506 5.930010 44 H 11.033635 6.968096 4.765888 5.189771 7.119256 45 H 4.581221 6.840295 5.920861 7.093334 6.713340 46 H 4.596592 5.578237 4.518556 6.038807 3.823258 47 H 2.676192 8.953785 7.720506 9.141047 8.206139 48 H 2.676154 8.052307 6.726714 8.371841 6.088242 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822069 0.000000 39 H 3.174315 4.711906 2.413977 0.000000 40 H 4.929039 6.135528 6.056553 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410178 7.181037 4.505612 5.348152 4.682228 43 H 6.816214 5.593061 6.662756 8.345198 9.357187 44 H 7.267647 8.338407 3.663386 4.659111 7.148407 45 H 8.008007 6.736623 7.464735 9.317921 11.190497 46 H 5.532211 4.920504 4.403438 6.026003 9.500986 47 H 9.741806 8.530506 8.831844 10.759911 13.294359 48 H 7.851290 7.199910 6.471397 8.093544 11.928988 41 42 43 44 45 41 H 0.000000 42 H 6.227505 0.000000 43 H 10.484700 7.616161 0.000000 44 H 5.801605 4.167719 9.289870 0.000000 45 H 11.662305 9.219318 2.255147 10.080843 0.000000 46 H 8.488838 8.010712 4.795833 7.443736 4.298394 47 H 13.211265 11.115087 4.702437 11.253909 2.452105 48 H 10.531220 10.157258 6.345184 8.983322 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743430 0.0623743 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709345513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3548. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1558 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3548. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2296 1792. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000040 -0.000001508 -0.000000959 2 9 -0.000000086 -0.000000422 -0.000000373 3 9 -0.000000366 0.000001974 -0.000000061 4 8 -0.000000059 0.000000721 0.000000280 5 7 0.000000613 -0.000000045 0.000001254 6 7 0.000000074 -0.000000266 -0.000000693 7 7 -0.000000025 0.000000192 0.000001965 8 7 0.000000310 0.000000171 0.000002143 9 7 0.000000166 -0.000000509 0.000000039 10 6 0.000000028 0.000000297 0.000000074 11 6 -0.000000266 -0.000000025 -0.000000919 12 6 0.000000130 -0.000000155 0.000000707 13 6 -0.000000099 0.000000725 -0.000000064 14 6 -0.000000517 0.000000674 -0.000001339 15 6 -0.000000218 -0.000000628 -0.000000739 16 6 -0.000000150 0.000000357 -0.000000193 17 6 -0.000000270 0.000001552 0.000000158 18 6 0.000000059 -0.000001054 -0.000000514 19 6 -0.000000246 0.000000773 -0.000000246 20 6 -0.000000321 0.000001974 0.000000232 21 6 0.000000863 -0.000000571 0.000001784 22 6 0.000000082 -0.000001776 -0.000001108 23 6 -0.000000286 0.000001608 -0.000000073 24 6 -0.000000037 -0.000000984 -0.000000573 25 6 0.000000945 0.000000764 0.000002505 26 6 0.000000069 -0.000001589 -0.000000690 27 6 -0.000000018 -0.000000231 -0.000000220 28 6 0.000000161 -0.000001511 -0.000000500 29 6 -0.000000038 -0.000000072 -0.000000130 30 6 0.000000074 -0.000000723 -0.000000254 31 6 0.000000033 -0.000000678 -0.000000059 32 1 -0.000000235 -0.000000321 -0.000001023 33 1 0.000000282 -0.000000683 0.000000649 34 1 0.000000286 -0.000000830 0.000000351 35 1 -0.000000457 0.000001023 -0.000001132 36 1 -0.000000580 0.000001108 -0.000001312 37 1 -0.000000588 0.000000449 -0.000001890 38 1 0.000000072 0.000000857 0.000000857 39 1 -0.000000247 0.000001855 0.000000380 40 1 -0.000000206 0.000000466 -0.000000411 41 1 -0.000000397 0.000002609 0.000000344 42 1 0.000000518 -0.000000808 0.000001628 43 1 0.000000100 -0.000002342 -0.000001099 44 1 0.000000564 0.000000987 0.000002853 45 1 0.000000190 -0.000002202 -0.000000913 46 1 -0.000000104 0.000000302 -0.000000198 47 1 0.000000213 -0.000001998 -0.000000615 48 1 -0.000000058 0.000000491 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002853 RMS 0.000000901 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 0.000000066 Search for a local minimum. Step number 189 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 4.46D-11 DEPred=-2.74D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-8.06793084D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43996 0.56004 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 -0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 -0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 0.00000 2.04864 R47 2.65178 0.00000 -0.00000 0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 -0.00000 0.00000 0.00000 2.64959 R50 2.05011 -0.00000 -0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 -0.00000 0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 -0.00000 -0.00000 0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 -0.00000 0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 -0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 -0.00000 0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 -0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 0.00000 1.92548 A15 1.94227 -0.00000 -0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 -0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 -0.00000 0.00000 -0.00000 1.92022 A19 1.89922 0.00000 -0.00000 0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 -0.00000 0.00000 0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 -0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 -0.00000 0.00000 -0.00000 1.89632 A25 1.94563 0.00000 -0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 -0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 -0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 -0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 -0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 -0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 -0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 -0.00000 0.00000 1.98159 A37 2.10868 0.00000 -0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 0.00000 0.00000 -0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 -0.00000 0.00000 2.07766 A47 2.20547 0.00000 -0.00000 0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 -0.00000 0.00000 2.11041 A50 2.12408 0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 0.00000 0.00000 -0.00000 0.00000 2.14416 A56 2.21190 -0.00000 -0.00000 0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 -0.00000 0.00000 -0.00000 0.00000 2.10571 A59 2.25450 -0.00000 -0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 -0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 -0.00000 0.00000 -0.00000 2.12926 A63 2.12519 0.00000 -0.00000 0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 -0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 -0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 -0.00000 0.00000 2.12300 A68 2.15814 0.00000 -0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 -0.00000 0.00000 -0.00000 2.10989 A70 2.10173 0.00000 -0.00000 0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 -0.00000 0.00000 2.07155 A72 2.11072 0.00000 -0.00000 0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 -0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 -0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 -0.00000 0.00000 0.00000 2.09851 A77 2.09331 -0.00000 0.00000 -0.00000 0.00000 2.09331 A78 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 -0.00000 -0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 -0.00000 0.00000 -0.00000 0.00000 2.09201 A82 2.09502 0.00000 -0.00000 0.00000 -0.00000 2.09502 A83 2.09616 -0.00000 -0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 -0.00000 -0.00000 -0.00000 0.00700 D2 3.12069 -0.00000 -0.00000 -0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 -0.00000 0.00000 -0.00000 3.13417 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 0.00000 0.00000 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-3.13999 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 -0.00000 0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 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 0.000031 0.000004 NO Predicted change in Energy=-3.123479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595300 2.560096 2 9 0 -3.572668 -1.272263 1.666710 3 9 0 -6.950205 -1.307318 -1.571078 4 8 0 -0.926174 0.488295 -1.189487 5 7 0 -2.337248 2.045230 0.855973 6 7 0 1.552298 -0.731094 0.280553 7 7 0 -2.056188 2.825218 -0.211336 8 7 0 -3.813792 3.660735 0.926669 9 7 0 8.536340 1.812200 -1.368965 10 6 0 -1.598769 -0.113588 -0.111399 11 6 0 -0.842049 -1.436830 0.230529 12 6 0 -1.565814 0.843141 1.104100 13 6 0 -3.049142 -0.441382 -0.492668 14 6 0 -0.675951 -2.318591 -1.010147 15 6 0 0.497082 -1.198519 0.876666 16 6 0 -3.964459 -0.998948 0.401758 17 6 0 -3.519975 -0.193043 -1.784363 18 6 0 2.634597 -0.650794 1.128934 19 6 0 -5.275868 -1.299033 0.071118 20 6 0 -4.827796 -0.476985 -2.166573 21 6 0 -3.386780 2.555506 1.518551 22 6 0 2.388949 -1.078347 2.411133 23 6 0 -5.685239 -1.026159 -1.225830 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971906 3.777371 -0.126783 26 6 0 5.071602 -0.109656 1.399200 27 6 0 3.974882 0.359393 -0.700580 28 6 0 6.261743 0.388737 0.895846 29 6 0 5.160120 0.859855 -1.215759 30 6 0 6.313201 0.878169 -0.418291 31 6 0 7.538598 1.392807 -0.942212 32 1 0 -1.464040 -1.965965 0.958895 33 1 0 -0.528806 1.131598 1.293863 34 1 0 -1.974407 0.369031 1.996213 35 1 0 -0.042106 -1.822156 -1.746424 36 1 0 -1.646866 -2.529387 -1.465648 37 1 0 -0.212385 -3.269213 -0.733923 38 1 0 -1.187108 1.430091 -1.201672 39 1 0 -2.826933 0.228619 -2.503488 40 1 0 -5.949624 -1.729872 0.802055 41 1 0 -5.179903 -0.279688 -3.172799 42 1 0 -3.793326 2.101902 2.411752 43 1 0 3.058310 -1.114283 3.258707 44 1 0 -3.024276 4.579918 -0.849825 45 1 0 5.054322 -0.489616 2.415233 46 1 0 3.078625 0.343127 -1.310267 47 1 0 7.153823 0.399573 1.512871 48 1 0 5.198823 1.237923 -2.231888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610425 4.273331 6.297522 0.000000 5 N 5.076675 3.631710 6.197542 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129018 4.813278 7 N 5.930676 4.755642 6.548142 2.773972 1.351491 8 N 7.158654 4.994024 6.384150 4.783390 2.189757 9 N 9.352238 12.859134 15.798903 9.556365 11.101332 10 C 3.861742 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673146 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916995 14 C 3.916891 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231484 1.352149 3.591915 3.738332 3.481543 17 C 6.260152 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261436 9.979455 4.399056 5.662358 19 C 6.538939 2.333992 2.345268 4.868624 4.520572 20 C 7.406452 4.111189 2.355565 4.136317 4.658345 21 C 5.961502 3.835143 6.096329 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138956 5.874707 23 C 7.499629 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641536 11.139099 5.197339 6.619294 25 C 7.073809 5.392248 6.615657 4.016513 2.090195 26 C 4.702538 8.726204 12.441093 6.559891 7.734965 27 C 4.976474 8.076625 11.085721 4.927068 6.716240 28 C 6.077493 10.003440 13.546878 7.484964 8.757180 29 C 6.293999 9.440135 12.307838 6.097682 7.868146 30 C 6.766619 10.329666 13.491598 7.290769 8.821341 31 C 8.191203 11.720466 14.751663 8.516552 10.059396 32 H 2.768309 2.329923 6.077219 3.305788 4.106430 33 H 3.272550 3.896493 7.442484 2.595914 2.072904 34 H 3.416598 2.314489 6.347777 3.355846 2.059476 35 H 4.387107 4.941329 6.929476 2.535733 5.195846 36 H 4.784285 3.885967 5.443342 3.114814 5.176260 37 H 3.821656 4.587194 7.067395 3.851741 5.940212 38 H 5.206638 4.606651 6.390865 0.977350 2.436210 39 H 6.469804 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451323 42 H 5.869984 3.462481 6.119772 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183106 6.698335 44 H 8.006794 6.393881 7.112853 4.610724 3.131517 45 H 4.433281 8.694699 12.675487 7.051004 7.968189 46 H 4.908832 7.464019 10.167075 4.009249 6.076300 47 H 6.775795 10.857086 14.537807 8.520386 9.655057 48 H 7.117699 9.921651 12.430359 6.258126 8.184070 6 7 8 9 10 6 N 0.000000 7 N 5.090234 0.000000 8 N 6.964233 2.254399 0.000000 9 N 7.613546 10.703643 12.696960 0.000000 10 C 3.234836 2.975870 4.497713 10.392813 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588742 2.428883 3.608840 10.445509 1.547208 13 C 4.674940 3.425753 4.407558 11.835114 1.535057 14 C 3.025087 5.385344 7.024930 10.102400 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524586 4.317595 4.691575 12.934759 2.577534 17 C 5.502848 3.704995 4.720977 12.228994 2.548756 18 C 1.377523 5.990196 7.759634 6.865595 4.443917 19 C 6.854945 5.239806 5.241081 14.231328 3.867771 20 C 6.838027 4.733847 5.264700 13.582220 3.844791 21 C 6.060434 2.199029 1.324460 12.290282 3.602469 22 C 2.315154 6.471044 7.945849 7.773983 4.816203 23 C 7.398527 5.388164 5.486578 14.502761 4.332895 24 C 2.454675 6.708622 8.609472 5.395591 5.555434 25 C 6.400047 1.323738 1.353564 11.740726 4.126173 26 C 3.744737 7.874815 9.663817 4.833288 6.839281 27 C 2.832083 6.534023 8.614536 4.833662 5.624626 28 C 4.879701 8.737865 10.593552 3.511325 7.940688 29 C 4.217398 7.546298 9.641889 3.511309 6.917353 30 C 5.073885 8.595377 10.588087 2.592014 7.979789 31 C 6.468531 9.728612 11.726593 1.163399 9.297900 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971096 2.732558 4.162030 9.472632 2.161034 34 H 4.073256 3.303456 3.919512 11.130273 2.194551 35 H 2.800210 5.292552 7.171690 9.324202 2.831203 36 H 4.064201 5.514766 6.981143 11.070520 2.769908 37 H 3.253509 6.388646 7.984477 10.137270 3.502509 38 H 3.791049 1.918970 4.050318 9.732391 1.934193 39 H 5.277272 3.548286 4.951695 11.529043 2.710643 40 H 7.586064 6.077389 5.799651 15.069929 4.730404 41 H 7.579706 5.307381 5.847976 13.991609 4.714263 42 H 6.414325 3.228223 2.153102 12.899550 4.011330 43 H 3.359212 7.329322 8.687058 7.745222 5.835014 44 H 7.101383 2.103291 2.150387 11.898639 4.960478 45 H 4.108447 8.273231 9.903771 5.634089 7.126631 46 H 2.452413 5.808160 7.969680 5.652281 4.850142 47 H 5.845861 9.678892 11.457198 3.494545 8.916807 48 H 4.846291 7.696579 9.852601 3.494774 7.247780 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439587 22 C 3.914446 4.587003 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582796 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172394 6.711945 8.344800 6.612013 4.731268 27 C 5.224577 5.847238 7.072580 5.375656 4.124305 28 C 7.364727 7.843501 9.450379 7.687265 5.979220 29 C 6.587302 7.114789 8.343145 6.648648 5.509907 30 C 7.548363 8.024823 9.455169 7.708295 6.310055 31 C 8.922858 9.347719 10.754840 9.014317 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223274 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626444 43 H 4.948403 5.464097 7.199068 5.798118 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359035 6.879063 8.609550 6.922023 4.861910 46 H 4.573180 5.258326 6.231649 4.612120 3.718025 47 H 8.303659 8.740476 10.432157 8.663683 6.875381 48 H 7.050527 7.552814 8.594992 6.975272 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832945 4.530032 4.985245 22 C 6.664059 7.300776 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274905 9.174915 25 C 4.906907 4.337296 7.253850 5.578287 5.069972 26 C 9.134338 9.162818 2.510949 10.499931 10.528426 27 C 8.129783 7.592934 2.482733 9.429860 8.963024 28 C 10.331747 10.158938 3.780363 11.689534 11.537148 29 C 9.451426 8.762189 3.762700 10.734370 10.121742 30 C 10.479807 9.985240 4.273612 11.801960 11.358466 31 C 11.825695 11.203400 5.702208 13.133292 12.566737 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139902 4.491909 3.634727 5.471532 5.748345 34 H 2.893780 4.122798 4.799494 4.169900 5.117261 35 H 4.547220 3.840707 4.099330 5.565014 4.988872 36 H 3.346742 3.011415 5.347139 4.128568 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699275 4.790498 7.109230 4.386668 5.355544 43 H 7.582529 8.339969 2.220425 8.924874 9.593252 44 H 5.794320 4.888787 7.956047 6.362379 5.527999 45 H 9.254831 9.552127 2.745107 10.623693 10.892629 46 H 7.371378 6.637301 2.671093 8.625686 7.994832 47 H 11.260845 11.187177 4.655543 12.627792 12.564469 48 H 9.793131 8.846773 4.630079 11.020850 10.172427 21 22 23 24 25 21 C 0.000000 22 C 6.881905 0.000000 23 C 5.063878 8.855661 0.000000 24 C 7.827620 2.538461 9.809947 0.000000 25 C 2.090980 7.665362 5.625298 7.948195 0.000000 26 C 8.869135 3.026384 11.110373 1.403718 9.062871 27 C 7.996344 3.776908 9.773104 1.403218 7.763354 28 C 9.908413 4.409871 12.216130 2.425840 9.888827 29 C 9.132425 4.958867 11.008132 2.426748 8.707905 30 C 10.032669 5.218559 12.175432 2.803578 9.731576 31 C 11.259267 6.623474 13.446252 4.232193 10.808412 32 H 4.945082 4.212170 4.845078 5.688501 6.036411 33 H 3.200939 3.826936 6.131359 4.664275 3.871316 34 H 2.646437 4.615835 5.108658 6.064876 4.137499 35 H 6.403970 4.873248 5.722725 4.902776 6.523931 36 H 6.147266 5.781241 4.315746 6.398494 6.582058 37 H 7.005553 4.632301 5.935098 5.352402 7.591964 38 H 3.674878 5.668580 5.125127 5.630428 3.138569 39 H 4.680239 7.284715 3.372950 7.430686 4.273568 40 H 5.044403 8.517360 2.162736 9.989482 6.329239 41 H 5.767354 9.439579 2.145524 9.847001 5.532918 42 H 1.081130 6.952302 5.157141 8.219132 3.150568 43 H 7.618049 1.080610 9.826927 2.948440 8.470733 44 H 3.136696 8.482500 6.216929 8.509214 1.081487 45 H 9.018259 2.729622 11.352682 2.165551 9.438716 46 H 7.395829 4.042902 8.870591 2.147512 7.057165 47 H 10.758828 5.069038 13.205102 3.408739 10.799462 48 H 9.461205 5.900690 11.162483 3.409931 8.811418 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522890 8.394713 33 H 5.737280 4.985711 6.842648 6.223820 7.057533 34 H 7.087441 6.531985 8.309355 7.839589 8.647168 35 H 6.243205 4.689257 7.183881 5.876899 7.031758 36 H 7.694171 6.366665 8.754325 7.608184 8.721873 37 H 6.515638 5.540858 7.612561 6.793025 7.738455 38 H 6.950309 5.295623 7.808289 6.372807 7.561279 39 H 8.816590 7.037916 9.704903 8.114784 9.397447 40 H 11.155676 10.252744 12.394144 11.584674 12.596349 41 H 11.226105 9.504229 12.161905 10.585114 11.875158 42 H 9.192562 8.547982 10.311999 9.739903 10.566388 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622549 8.174553 10.336514 8.997617 10.053738 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252961 0.000000 34 H 10.008983 2.605515 1.778923 0.000000 35 H 8.273440 3.059628 4.266718 4.747886 0.000000 36 H 10.001517 2.495852 4.718874 4.526874 1.776025 37 H 9.047406 2.476030 4.855840 4.878031 1.774296 38 H 8.729642 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319927 4.529529 4.581903 3.540352 40 H 13.954416 4.494531 6.149403 4.651210 6.434441 41 H 13.020484 5.807070 6.601174 6.116757 5.550740 42 H 11.839104 4.907536 3.584446 2.546366 6.838151 43 H 6.633717 5.144526 4.666047 5.396513 5.930008 44 H 11.033609 6.968098 4.765887 5.189772 7.119255 45 H 4.581221 6.840289 5.920906 7.093369 6.713317 46 H 4.596591 5.578243 4.518488 6.038759 3.823303 47 H 2.676192 8.953782 7.720532 9.141069 8.206124 48 H 2.676153 8.052312 6.726661 8.371801 6.088275 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929039 6.135528 6.056555 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410176 7.181037 4.505611 5.348148 4.682227 43 H 6.816211 5.593055 6.662761 8.345200 9.357188 44 H 7.267649 8.338407 3.663386 4.659115 7.148414 45 H 8.007985 6.736583 7.464765 9.317932 11.190505 46 H 5.532246 4.920561 4.403380 6.025985 9.500974 47 H 9.741792 8.530481 8.831865 10.759919 13.294365 48 H 7.851319 7.199955 6.471351 8.093530 11.928977 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484701 7.616173 0.000000 44 H 5.801612 4.167719 9.289877 0.000000 45 H 11.662312 9.219373 2.255154 10.080899 0.000000 46 H 8.488828 8.010643 4.795829 7.443641 4.298394 47 H 13.211271 11.115124 4.702439 11.253947 2.452105 48 H 10.531211 10.157194 6.345179 8.983229 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709726463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2658. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3405 1520. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2658. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 2612 2126. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001581 -0.000001055 2 9 -0.000000043 -0.000000395 -0.000000412 3 9 -0.000000410 0.000001971 -0.000000074 4 8 -0.000000083 0.000000823 0.000000327 5 7 0.000000290 -0.000000066 0.000001406 6 7 -0.000000156 -0.000000420 -0.000000646 7 7 0.000000444 0.000000451 0.000001710 8 7 0.000000619 -0.000000017 0.000002547 9 7 0.000000110 -0.000000552 0.000000059 10 6 -0.000000083 0.000000307 0.000000048 11 6 -0.000000221 0.000000000 -0.000000801 12 6 0.000000257 -0.000000428 0.000000578 13 6 -0.000000159 0.000000754 -0.000000005 14 6 -0.000000483 0.000000686 -0.000001321 15 6 -0.000000053 -0.000000560 -0.000000818 16 6 -0.000000097 0.000000407 -0.000000246 17 6 -0.000000195 0.000001562 0.000000262 18 6 -0.000000038 -0.000001049 -0.000000771 19 6 -0.000000201 0.000000774 -0.000000221 20 6 -0.000000312 0.000001995 0.000000160 21 6 0.000000536 -0.000000331 0.000001761 22 6 0.000000068 -0.000001765 -0.000000874 23 6 -0.000000315 0.000001574 -0.000000023 24 6 0.000000072 -0.000000946 -0.000000543 25 6 0.000000617 0.000000515 0.000002353 26 6 0.000000139 -0.000001571 -0.000000660 27 6 -0.000000036 -0.000000217 -0.000000312 28 6 0.000000132 -0.000001461 -0.000000546 29 6 0.000000044 -0.000000108 -0.000000113 30 6 0.000000087 -0.000000735 -0.000000246 31 6 0.000000044 -0.000000652 -0.000000053 32 1 -0.000000212 -0.000000318 -0.000001029 33 1 0.000000292 -0.000000647 0.000000639 34 1 0.000000259 -0.000000821 0.000000347 35 1 -0.000000494 0.000000995 -0.000001089 36 1 -0.000000559 0.000001092 -0.000001327 37 1 -0.000000603 0.000000451 -0.000001907 38 1 0.000000081 0.000000870 0.000000876 39 1 -0.000000257 0.000001865 0.000000365 40 1 -0.000000204 0.000000465 -0.000000416 41 1 -0.000000407 0.000002615 0.000000321 42 1 0.000000585 -0.000000765 0.000001499 43 1 0.000000167 -0.000002332 -0.000001015 44 1 0.000000598 0.000000973 0.000002856 45 1 0.000000161 -0.000002162 -0.000000885 46 1 -0.000000114 0.000000266 -0.000000199 47 1 0.000000199 -0.000001973 -0.000000603 48 1 -0.000000068 0.000000460 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002856 RMS 0.000000895 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 190 out of a maximum of 288 All quantities 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= 2.27D-12 DEPred=-3.12D-11 R=-7.28D-02 Trust test=-7.28D-02 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.43614320D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 -0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 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 0.000010 0.000004 NO Predicted change in Energy=-9.990657D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595298 2.560095 2 9 0 -3.572668 -1.272267 1.666707 3 9 0 -6.950204 -1.307317 -1.571082 4 8 0 -0.926175 0.488300 -1.189485 5 7 0 -2.337251 2.045228 0.855978 6 7 0 1.552299 -0.731093 0.280552 7 7 0 -2.056193 2.825219 -0.211330 8 7 0 -3.813797 3.660731 0.926679 9 7 0 8.536344 1.812190 -1.368968 10 6 0 -1.598769 -0.113586 -0.111398 11 6 0 -0.842048 -1.436828 0.230527 12 6 0 -1.565816 0.843140 1.104103 13 6 0 -3.049142 -0.441380 -0.492669 14 6 0 -0.675950 -2.318587 -1.010151 15 6 0 0.497082 -1.198518 0.876664 16 6 0 -3.964459 -0.998949 0.401755 17 6 0 -3.519975 -0.193039 -1.784363 18 6 0 2.634598 -0.650792 1.128933 19 6 0 -5.275867 -1.299034 0.071115 20 6 0 -4.827796 -0.476981 -2.166574 21 6 0 -3.386782 2.555502 1.518559 22 6 0 2.388948 -1.078344 2.411132 23 6 0 -5.685238 -1.026158 -1.225832 24 6 0 3.909278 -0.131163 0.612458 25 6 0 -2.971912 3.777370 -0.126774 26 6 0 5.071598 -0.109639 1.399205 27 6 0 3.974888 0.359375 -0.700588 28 6 0 6.261740 0.388751 0.895851 29 6 0 5.160127 0.859834 -1.215768 30 6 0 6.313204 0.878164 -0.418293 31 6 0 7.538601 1.392800 -0.942215 32 1 0 -1.464038 -1.965965 0.958891 33 1 0 -0.528808 1.131598 1.293866 34 1 0 -1.974408 0.369027 1.996215 35 1 0 -0.042105 -1.822150 -1.746427 36 1 0 -1.646864 -2.529383 -1.465652 37 1 0 -0.212384 -3.269210 -0.733929 38 1 0 -1.187109 1.430095 -1.201668 39 1 0 -2.826933 0.228625 -2.503488 40 1 0 -5.949624 -1.729875 0.802051 41 1 0 -5.179902 -0.279682 -3.172800 42 1 0 -3.793327 2.101897 2.411759 43 1 0 3.058309 -1.114280 3.258707 44 1 0 -3.024283 4.579919 -0.849814 45 1 0 5.054314 -0.489583 2.415244 46 1 0 3.078634 0.343096 -1.310279 47 1 0 7.153817 0.399601 1.512881 48 1 0 5.198835 1.237887 -2.231901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610423 4.273331 6.297522 0.000000 5 N 5.076672 3.631709 6.197541 2.932419 0.000000 6 N 2.562273 5.336627 8.720845 3.129019 4.813281 7 N 5.930673 4.755640 6.548139 2.773971 1.351491 8 N 7.158650 4.994022 6.384150 4.783391 2.189757 9 N 9.352238 12.859136 15.798903 9.556368 11.101340 10 C 3.861740 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673142 2.969668 6.385352 2.407404 1.449722 13 C 5.018739 2.372205 4.138974 2.420093 2.916995 14 C 3.916893 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839986 3.023241 4.307640 16 C 5.231483 1.352148 3.591915 3.738331 3.481542 17 C 6.260151 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261436 9.979455 4.399056 5.662359 19 C 6.538939 2.333992 2.345268 4.868624 4.520571 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961497 3.835142 6.096329 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138955 5.874705 23 C 7.499629 3.590307 1.341039 4.994355 4.997636 24 C 3.978994 7.641537 11.139099 5.197339 6.619298 25 C 7.073806 5.392246 6.615654 4.016513 2.090194 26 C 4.702538 8.726202 12.441092 6.559888 7.734959 27 C 4.976474 8.076629 11.085723 4.927074 6.716256 28 C 6.077493 10.003439 13.546877 7.484962 8.757177 29 C 6.294000 9.440139 12.307840 6.097688 7.868161 30 C 6.766619 10.329668 13.491599 7.290771 8.821347 31 C 8.191203 11.720468 14.751664 8.516554 10.059404 32 H 2.768309 2.329923 6.077219 3.305788 4.106429 33 H 3.272546 3.896493 7.442484 2.595913 2.072904 34 H 3.416594 2.314489 6.347778 3.355846 2.059476 35 H 4.387108 4.941329 6.929476 2.535734 5.195847 36 H 4.784287 3.885967 5.443342 3.114815 5.176260 37 H 3.821659 4.587194 7.067395 3.851741 5.940212 38 H 5.206635 4.606650 6.390865 0.977350 2.436211 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225280 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869979 3.462480 6.119774 4.877828 2.131624 43 H 2.446470 6.821238 11.114605 6.183105 6.698333 44 H 8.006790 6.393879 7.112850 4.610725 3.131517 45 H 4.433281 8.694695 12.675486 7.050998 7.968175 46 H 4.908833 7.464025 10.167078 4.009261 6.076326 47 H 6.775795 10.857084 14.537806 8.520382 9.655049 48 H 7.117699 9.921657 12.430362 6.258135 8.184093 6 7 8 9 10 6 N 0.000000 7 N 5.090238 0.000000 8 N 6.964236 2.254399 0.000000 9 N 7.613546 10.703653 12.696971 0.000000 10 C 3.234837 2.975869 4.497713 10.392815 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588744 2.428883 3.608839 10.445514 1.547208 13 C 4.674940 3.425751 4.407558 11.835116 1.535057 14 C 3.025086 5.385344 7.024930 10.102397 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524586 4.317593 4.691574 12.934760 2.577534 17 C 5.502849 3.704993 4.720977 12.228996 2.548756 18 C 1.377523 5.990198 7.759635 6.865595 4.443918 19 C 6.854945 5.239804 5.241080 14.231329 3.867771 20 C 6.838027 4.733845 5.264701 13.582220 3.844791 21 C 6.060437 2.199030 1.324460 12.290291 3.602469 22 C 2.315154 6.471042 7.945846 7.773984 4.816202 23 C 7.398527 5.388162 5.486577 14.502762 4.332895 24 C 2.454675 6.708626 8.609476 5.395591 5.555435 25 C 6.400050 1.323738 1.353564 11.740738 4.126173 26 C 3.744737 7.874809 9.663810 4.833288 6.839279 27 C 2.832083 6.534041 8.614555 4.833662 5.624632 28 C 4.879701 8.737862 10.593547 3.511325 7.940686 29 C 4.217398 7.546317 9.641909 3.511309 6.917359 30 C 5.073885 8.595386 10.588095 2.592014 7.979791 31 C 6.468531 9.728622 11.726603 1.163399 9.297902 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971099 2.732558 4.162030 9.472638 2.161034 34 H 4.073258 3.303456 3.919512 11.130277 2.194551 35 H 2.800209 5.292553 7.171691 9.324199 2.831203 36 H 4.064200 5.514765 6.981143 11.070517 2.769908 37 H 3.253507 6.388646 7.984477 10.137265 3.502509 38 H 3.791051 1.918970 4.050319 9.732396 1.934193 39 H 5.277273 3.548285 4.951696 11.529045 2.710643 40 H 7.586064 6.077387 5.799649 15.069931 4.730404 41 H 7.579706 5.307379 5.847976 13.991610 4.714263 42 H 6.414327 3.228223 2.153102 12.899558 4.011330 43 H 3.359212 7.329320 8.687055 7.745222 5.835013 44 H 7.101386 2.103291 2.150387 11.898653 4.960478 45 H 4.108448 8.273216 9.903753 5.634089 7.126627 46 H 2.452412 5.808190 7.969710 5.652281 4.850152 47 H 5.845862 9.678884 11.457187 3.494545 8.916804 48 H 4.846290 7.696607 9.852630 3.494774 7.247788 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439587 22 C 3.914446 4.587001 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177824 6.532327 24 C 4.942240 5.582798 7.052457 5.333104 3.584987 25 C 5.643744 3.478775 4.235292 6.573621 6.148193 26 C 6.172395 6.711940 8.344799 6.612016 4.731269 27 C 5.224576 5.847250 7.072584 5.375649 4.124304 28 C 7.364727 7.843498 9.450378 7.687267 5.979220 29 C 6.587301 7.114800 8.343149 6.648642 5.509907 30 C 7.548363 8.024828 9.455171 7.708293 6.310055 31 C 8.922858 9.347724 10.754842 9.014314 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767853 1.089768 2.829551 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931636 6.400639 5.626443 43 H 4.948403 5.464095 7.199068 5.798119 3.498729 44 H 6.490804 4.461888 5.034046 7.289017 6.983630 45 H 6.359037 6.879052 8.609546 6.922031 4.861911 46 H 4.573179 5.258345 6.231656 4.612108 3.718024 47 H 8.303659 8.740470 10.432155 8.663687 6.875381 48 H 7.050526 7.552830 8.594998 6.975262 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770289 4.299013 6.832946 4.530031 4.985246 22 C 6.664058 7.300775 1.373746 8.017093 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924215 7.806560 1.470228 9.274905 9.174915 25 C 4.906905 4.337295 7.253852 5.578284 5.069970 26 C 9.134336 9.162816 2.510949 10.499930 10.528425 27 C 8.129786 7.592938 2.482733 9.429863 8.963027 28 C 10.331747 10.158936 3.780363 11.689534 11.537147 29 C 9.451430 8.762193 3.762700 10.734373 10.121745 30 C 10.479808 9.985241 4.273612 11.801961 11.358467 31 C 11.825697 11.203402 5.702208 13.133294 12.566738 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139902 4.491908 3.634728 5.471532 5.748345 34 H 2.893780 4.122798 4.799494 4.169901 5.117262 35 H 4.547220 3.840706 4.099330 5.565014 4.988872 36 H 3.346742 3.011415 5.347139 4.128568 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699276 4.790500 7.109230 4.386669 5.355546 43 H 7.582528 8.339968 2.220426 8.924873 9.593252 44 H 5.794318 4.888785 7.956049 6.362376 5.527997 45 H 9.254828 9.552124 2.745107 10.623690 10.892626 46 H 7.371384 6.637307 2.671093 8.625691 7.994836 47 H 11.260843 11.187174 4.655543 12.627790 12.564467 48 H 9.793137 8.846778 4.630079 11.020854 10.172431 21 22 23 24 25 21 C 0.000000 22 C 6.881903 0.000000 23 C 5.063879 8.855660 0.000000 24 C 7.827623 2.538461 9.809948 0.000000 25 C 2.090980 7.665360 5.625296 7.948199 0.000000 26 C 8.869128 3.026384 11.110372 1.403718 9.062864 27 C 7.996360 3.776909 9.773107 1.403218 7.763374 28 C 9.908409 4.409871 12.216129 2.425840 9.888824 29 C 9.132441 4.958868 11.008134 2.426748 8.707926 30 C 10.032676 5.218559 12.175433 2.803578 9.731585 31 C 11.259275 6.623474 13.446253 4.232192 10.808423 32 H 4.945082 4.212170 4.845078 5.688501 6.036410 33 H 3.200939 3.826934 6.131359 4.664278 3.871316 34 H 2.646437 4.615833 5.108659 6.064877 4.137499 35 H 6.403970 4.873249 5.722725 4.902775 6.523931 36 H 6.147266 5.781241 4.315746 6.398494 6.582058 37 H 7.005553 4.632302 5.935098 5.352400 7.591964 38 H 3.674879 5.668578 5.125127 5.630430 3.138569 39 H 4.680240 7.284714 3.372950 7.430686 4.273568 40 H 5.044403 8.517360 2.162736 9.989483 6.329237 41 H 5.767355 9.439578 2.145524 9.847001 5.532917 42 H 1.081130 6.952298 5.157143 8.219134 3.150568 43 H 7.618046 1.080610 9.826926 2.948441 8.470731 44 H 3.136696 8.482499 6.216926 8.509219 1.081487 45 H 9.018242 2.729621 11.352679 2.165551 9.438699 46 H 7.395855 4.042902 8.870595 2.147512 7.057197 47 H 10.758818 5.069038 13.205100 3.408739 10.799452 48 H 9.461230 5.900691 11.162487 3.409931 8.811449 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076901 7.522889 8.394713 33 H 5.737274 4.985725 6.842644 6.223833 7.057538 34 H 7.087436 6.531995 8.309352 7.839599 8.647172 35 H 6.243208 4.689249 7.183883 5.876892 7.031755 36 H 7.694174 6.366659 8.754327 7.608178 8.721871 37 H 6.515644 5.540847 7.612565 6.793014 7.738451 38 H 6.950305 5.295634 7.808287 6.372818 7.561283 39 H 8.816588 7.037919 9.704902 8.114787 9.397448 40 H 11.155675 10.252747 12.394143 11.584677 12.596351 41 H 11.226103 9.504231 12.161904 10.585116 11.875159 42 H 9.192554 8.547996 10.311994 9.739918 10.566393 43 H 2.918970 4.322938 4.254899 5.323128 5.299482 44 H 9.622544 8.174574 10.336511 8.997640 10.053749 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375642 3.252962 0.000000 34 H 10.008987 2.605515 1.778923 0.000000 35 H 8.273437 3.059628 4.266719 4.747886 0.000000 36 H 10.001514 2.495852 4.718874 4.526874 1.776025 37 H 9.047402 2.476030 4.855840 4.878031 1.774296 38 H 8.729647 4.034592 2.598106 3.460081 3.490687 39 H 10.546903 4.319928 4.529529 4.581903 3.540351 40 H 13.954418 4.494531 6.149403 4.651211 6.434441 41 H 13.020485 5.807070 6.601173 6.116758 5.550740 42 H 11.839111 4.907536 3.584445 2.546366 6.838151 43 H 6.633718 5.144526 4.666045 5.396511 5.930009 44 H 11.033621 6.968097 4.765888 5.189772 7.119255 45 H 4.581221 6.840291 5.920892 7.093358 6.713324 46 H 4.596591 5.578241 4.518511 6.038775 3.823288 47 H 2.676191 8.953783 7.720525 9.141063 8.206129 48 H 2.676153 8.052310 6.726680 8.371815 6.088264 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929039 6.135528 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410177 7.181037 4.505612 5.348150 4.682227 43 H 6.816212 5.593057 6.662760 8.345199 9.357188 44 H 7.267648 8.338407 3.663386 4.659114 7.148411 45 H 8.007992 6.736595 7.464756 9.317928 11.190503 46 H 5.532234 4.920542 4.403400 6.025991 9.500978 47 H 9.741796 8.530488 8.831859 10.759917 13.294363 48 H 7.851309 7.199939 6.471368 8.093535 11.928982 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484701 7.616169 0.000000 44 H 5.801609 4.167719 9.289875 0.000000 45 H 11.662310 9.219356 2.255152 10.080883 0.000000 46 H 8.488831 8.010667 4.795830 7.443675 4.298394 47 H 13.211269 11.115113 4.702438 11.253937 2.452105 48 H 10.531214 10.157217 6.345181 8.983263 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709226495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1485 494. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2531 2037. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001562 -0.000001042 2 9 -0.000000040 -0.000000402 -0.000000392 3 9 -0.000000376 0.000001977 -0.000000063 4 8 -0.000000056 0.000000813 0.000000297 5 7 0.000000456 -0.000000124 0.000001325 6 7 -0.000000054 -0.000000366 -0.000000672 7 7 0.000000283 0.000000393 0.000001845 8 7 0.000000558 0.000000118 0.000002385 9 7 0.000000168 -0.000000518 0.000000036 10 6 -0.000000026 0.000000318 0.000000056 11 6 -0.000000231 -0.000000004 -0.000000827 12 6 0.000000205 -0.000000335 0.000000611 13 6 -0.000000123 0.000000745 0.000000001 14 6 -0.000000492 0.000000682 -0.000001319 15 6 -0.000000155 -0.000000595 -0.000000771 16 6 -0.000000145 0.000000378 -0.000000202 17 6 -0.000000258 0.000001559 0.000000176 18 6 0.000000025 -0.000001059 -0.000000640 19 6 -0.000000228 0.000000777 -0.000000250 20 6 -0.000000326 0.000001981 0.000000195 21 6 0.000000631 -0.000000398 0.000001732 22 6 0.000000065 -0.000001755 -0.000000979 23 6 -0.000000299 0.000001589 -0.000000049 24 6 0.000000007 -0.000000965 -0.000000565 25 6 0.000000657 0.000000574 0.000002394 26 6 0.000000136 -0.000001590 -0.000000663 27 6 -0.000000024 -0.000000200 -0.000000297 28 6 0.000000157 -0.000001464 -0.000000598 29 6 0.000000056 -0.000000089 -0.000000076 30 6 0.000000141 -0.000000707 -0.000000272 31 6 -0.000000091 -0.000000717 0.000000003 32 1 -0.000000227 -0.000000323 -0.000001022 33 1 0.000000296 -0.000000668 0.000000639 34 1 0.000000259 -0.000000835 0.000000361 35 1 -0.000000480 0.000001008 -0.000001106 36 1 -0.000000573 0.000001095 -0.000001328 37 1 -0.000000600 0.000000451 -0.000001901 38 1 0.000000076 0.000000861 0.000000872 39 1 -0.000000249 0.000001864 0.000000370 40 1 -0.000000199 0.000000468 -0.000000413 41 1 -0.000000397 0.000002611 0.000000337 42 1 0.000000550 -0.000000794 0.000001568 43 1 0.000000145 -0.000002332 -0.000001049 44 1 0.000000589 0.000000961 0.000002876 45 1 0.000000167 -0.000002185 -0.000000888 46 1 -0.000000116 0.000000285 -0.000000193 47 1 0.000000193 -0.000001995 -0.000000605 48 1 -0.000000082 0.000000476 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002876 RMS 0.000000897 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 0.000000030 Search for a local minimum. Step number 191 out of a maximum of 288 All quantities 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 Trust test= 0.00D+00 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.98394079D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 -0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 -0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 -0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 -0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 -0.00000 -0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00001 -0.00001 3.13416 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98617 0.00000 0.00000 -0.00000 -0.00000 -0.98617 D11 1.10084 -0.00000 0.00000 -0.00000 -0.00000 1.10083 D12 -3.12433 0.00000 0.00000 -0.00000 -0.00000 -3.12433 D13 2.11781 -0.00000 0.00000 -0.00000 -0.00000 2.11781 D14 -2.07837 -0.00000 0.00000 -0.00000 -0.00000 -2.07838 D15 -0.02035 -0.00000 0.00000 -0.00000 -0.00000 -0.02035 D16 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D17 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D18 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D19 0.03714 0.00000 0.00000 0.00000 0.00000 0.03714 D20 -0.00776 0.00000 0.00000 0.00000 0.00000 -0.00776 D21 -3.11987 0.00000 0.00000 0.00000 0.00000 -3.11986 D22 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D23 -3.13389 -0.00000 0.00000 0.00000 0.00000 -3.13388 D24 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00561 D25 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D26 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00822 D29 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D30 -0.92512 0.00000 0.00000 0.00000 0.00000 -0.92512 D31 1.24543 -0.00000 0.00000 0.00000 0.00000 1.24543 D32 -2.98994 0.00000 0.00000 0.00000 0.00000 -2.98993 D33 -2.99522 0.00000 0.00000 0.00000 0.00000 -2.99522 D34 -0.82468 -0.00000 0.00000 0.00000 0.00000 -0.82468 D35 1.22314 0.00000 0.00000 0.00000 0.00000 1.22314 D36 1.17134 -0.00000 0.00000 0.00000 0.00000 1.17134 D37 -2.94130 -0.00000 0.00000 0.00000 0.00000 -2.94130 D38 -0.89348 0.00000 0.00000 0.00000 0.00000 -0.89348 D39 1.15900 -0.00000 0.00000 -0.00000 -0.00000 1.15900 D40 -0.92547 0.00000 0.00000 -0.00000 -0.00000 -0.92547 D41 -3.02598 0.00000 0.00000 -0.00000 -0.00000 -3.02598 D42 -3.07281 -0.00000 0.00000 -0.00000 -0.00000 -3.07282 D43 1.12590 0.00000 0.00000 -0.00000 -0.00000 1.12590 D44 -0.97461 -0.00000 0.00000 -0.00000 -0.00000 -0.97461 D45 -0.96650 -0.00000 0.00000 -0.00000 -0.00000 -0.96650 D46 -3.05097 -0.00000 0.00000 -0.00000 -0.00000 -3.05097 D47 1.13171 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3.13217 D84 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D85 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D86 -3.13714 0.00000 0.00000 0.00001 0.00001 -3.13714 D87 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D88 0.00102 0.00000 0.00000 0.00000 0.00000 0.00103 D89 -3.06421 0.00000 0.00000 0.00006 0.00006 -3.06415 D90 0.07824 0.00000 0.00000 0.00006 0.00006 0.07830 D91 0.08095 0.00000 0.00000 0.00006 0.00006 0.08101 D92 -3.05978 0.00000 0.00000 0.00006 0.00006 -3.05972 D93 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D95 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D96 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00235 -0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D101 -3.13727 -0.00000 0.00000 0.00000 0.00000 -3.13727 D102 0.00979 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-0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.000041 0.000004 NO Predicted change in Energy=-1.494727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595305 2.560100 2 9 0 -3.572669 -1.272252 1.666717 3 9 0 -6.950207 -1.307324 -1.571069 4 8 0 -0.926174 0.488283 -1.189493 5 7 0 -2.337242 2.045234 0.855958 6 7 0 1.552296 -0.731093 0.280558 7 7 0 -2.056180 2.825216 -0.211355 8 7 0 -3.813784 3.660742 0.926643 9 7 0 8.536332 1.812220 -1.368956 10 6 0 -1.598768 -0.113591 -0.111400 11 6 0 -0.842050 -1.436832 0.230536 12 6 0 -1.565811 0.843145 1.104093 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675954 -2.318601 -1.010135 15 6 0 0.497081 -1.198520 0.876671 16 6 0 -3.964460 -0.998944 0.401763 17 6 0 -3.519976 -0.193055 -1.784363 18 6 0 2.634597 -0.650796 1.128937 19 6 0 -5.275869 -1.299030 0.071127 20 6 0 -4.827797 -0.476997 -2.166571 21 6 0 -3.386773 2.555516 1.518533 22 6 0 2.388950 -1.078352 2.411135 23 6 0 -5.685240 -1.026164 -1.225823 24 6 0 3.909275 -0.131162 0.612461 25 6 0 -2.971895 3.777372 -0.126808 26 6 0 5.071614 -0.109708 1.399183 27 6 0 3.974864 0.359449 -0.700558 28 6 0 6.261754 0.388691 0.895831 29 6 0 5.160101 0.859917 -1.215735 30 6 0 6.313196 0.878180 -0.418286 31 6 0 7.538591 1.392823 -0.942205 32 1 0 -1.464042 -1.965962 0.958904 33 1 0 -0.528802 1.131601 1.293854 34 1 0 -1.974405 0.369042 1.996209 35 1 0 -0.042108 -1.822172 -1.746415 36 1 0 -1.646869 -2.529399 -1.465634 37 1 0 -0.212389 -3.269222 -0.733905 38 1 0 -1.187105 1.430079 -1.201684 39 1 0 -2.826933 0.228601 -2.503491 40 1 0 -5.949626 -1.729863 0.802066 41 1 0 -5.179904 -0.279706 -3.172797 42 1 0 -3.793321 2.101919 2.411735 43 1 0 3.058313 -1.114286 3.258709 44 1 0 -3.024263 4.579915 -0.849854 45 1 0 5.054347 -0.489716 2.415199 46 1 0 3.078597 0.343223 -1.310230 47 1 0 7.153845 0.399486 1.512841 48 1 0 5.198793 1.238028 -2.231848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610430 4.273331 6.297522 0.000000 5 N 5.076685 3.631711 6.197544 2.932419 0.000000 6 N 2.562273 5.336624 8.720844 3.129016 4.813271 7 N 5.930686 4.755644 6.548146 2.773972 1.351491 8 N 7.158666 4.994024 6.384152 4.783390 2.189757 9 N 9.352237 12.859129 15.798901 9.556360 11.101313 10 C 3.861747 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369626 2.393664 3.840773 12 C 3.673155 2.969669 6.385353 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916997 14 C 3.916887 4.080606 6.379936 2.823717 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481545 17 C 6.260155 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261435 9.979455 4.399057 5.662356 19 C 6.538941 2.333991 2.345268 4.868624 4.520574 20 C 7.406454 4.111189 2.355565 4.136316 4.658347 21 C 5.961512 3.835144 6.096329 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138960 5.874713 23 C 7.499631 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641534 11.139099 5.197338 6.619288 25 C 7.073819 5.392250 6.615662 4.016513 2.090195 26 C 4.702538 8.726209 12.441096 6.559901 7.734986 27 C 4.976473 8.076615 11.085716 4.927051 6.716197 28 C 6.077493 10.003443 13.546881 7.484972 8.757194 29 C 6.293999 9.440125 12.307833 6.097667 7.868103 30 C 6.766618 10.329663 13.491597 7.290765 8.821326 31 C 8.191202 11.720461 14.751662 8.516547 10.059379 32 H 2.768308 2.329923 6.077218 3.305787 4.106430 33 H 3.272561 3.896494 7.442484 2.595915 2.072904 34 H 3.416607 2.314489 6.347778 3.355846 2.059477 35 H 4.387104 4.941331 6.929477 2.535732 5.195846 36 H 4.784282 3.885969 5.443342 3.114813 5.176261 37 H 3.821648 4.587195 7.067395 3.851739 5.940212 38 H 5.206645 4.606652 6.390866 0.977350 2.436211 39 H 6.469806 4.494366 4.497763 2.325277 3.850436 40 H 6.940891 2.570399 2.609880 5.841366 5.225283 41 H 8.361934 5.195118 2.599135 4.755788 5.451325 42 H 5.869995 3.462480 6.119771 4.877827 2.131624 43 H 2.446471 6.821240 11.114607 6.183111 6.698342 44 H 8.006804 6.393883 7.112859 4.610725 3.131518 45 H 4.433281 8.694710 12.675493 7.051022 7.968236 46 H 4.908832 7.464001 10.167067 4.009215 6.076226 47 H 6.775795 10.857094 14.537812 8.520399 9.655087 48 H 7.117698 9.921636 12.430351 6.258101 8.184005 6 7 8 9 10 6 N 0.000000 7 N 5.090227 0.000000 8 N 6.964226 2.254399 0.000000 9 N 7.613547 10.703621 12.696935 0.000000 10 C 3.234833 2.975871 4.497713 10.392807 0.000000 11 C 2.496691 4.453587 5.941467 10.053296 1.562212 12 C 3.588736 2.428883 3.608840 10.445495 1.547209 13 C 4.674938 3.425755 4.407558 11.835110 1.535057 14 C 3.025090 5.385344 7.024930 10.102408 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524584 4.317598 4.691576 12.934755 2.577534 17 C 5.502847 3.704998 4.720977 12.228992 2.548756 18 C 1.377523 5.990194 7.759632 6.865595 4.443917 19 C 6.854944 5.239809 5.241082 14.231325 3.867771 20 C 6.838026 4.733851 5.264701 13.582218 3.844791 21 C 6.060428 2.199029 1.324460 12.290261 3.602468 22 C 2.315154 6.471050 7.945857 7.773982 4.816206 23 C 7.398526 5.388168 5.486579 14.502759 4.332896 24 C 2.454675 6.708614 8.609465 5.395591 5.555432 25 C 6.400039 1.323738 1.353564 11.740700 4.126174 26 C 3.744735 7.874837 9.663844 4.833288 6.839289 27 C 2.832085 6.533974 8.614485 4.833662 5.624611 28 C 4.879700 8.737879 10.593570 3.511325 7.940693 29 C 4.217400 7.546250 9.641836 3.511309 6.917339 30 C 5.073885 8.595361 10.588069 2.592014 7.979785 31 C 6.468531 9.728592 11.726570 1.163399 9.297895 32 H 3.329166 4.967446 6.097715 10.940798 2.143590 33 H 2.971088 2.732557 4.162031 9.472616 2.161034 34 H 4.073251 3.303456 3.919512 11.130260 2.194551 35 H 2.800213 5.292552 7.171689 9.324210 2.831203 36 H 4.064203 5.514767 6.981143 11.070527 2.769908 37 H 3.253514 6.388647 7.984477 10.137281 3.502508 38 H 3.791045 1.918971 4.050318 9.732380 1.934193 39 H 5.277271 3.548289 4.951696 11.529041 2.710643 40 H 7.586063 6.077392 5.799652 15.069926 4.730404 41 H 7.579705 5.307385 5.847977 13.991608 4.714263 42 H 6.414319 3.228223 2.153102 12.899530 4.011329 43 H 3.359212 7.329328 8.687067 7.745219 5.835017 44 H 7.101375 2.103291 2.150387 11.898611 4.960479 45 H 4.108444 8.273279 9.903829 5.634089 7.126647 46 H 2.452418 5.808076 7.969595 5.652280 4.850115 47 H 5.845860 9.678924 11.457237 3.494545 8.916818 48 H 4.846293 7.696504 9.852519 3.494774 7.247758 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922276 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439586 22 C 3.914446 4.587008 6.197632 4.757829 2.438891 23 C 5.074064 5.088470 2.797945 5.177825 6.532326 24 C 4.942240 5.582790 7.052455 5.333107 3.584987 25 C 5.643745 3.478775 4.235296 6.573622 6.148192 26 C 6.172392 6.711961 8.344806 6.612001 4.731267 27 C 5.224579 5.847205 7.072569 5.375677 4.124306 28 C 7.364726 7.843511 9.450383 7.687257 5.979219 29 C 6.587304 7.114758 8.343135 6.648668 5.509908 30 C 7.548364 8.024813 9.455166 7.708301 6.310055 31 C 8.922859 9.347706 10.754836 9.014323 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151375 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133505 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396273 7.033532 42 H 5.098077 2.873367 3.931634 6.400638 5.626444 43 H 4.948404 5.464103 7.199071 5.798116 3.498729 44 H 6.490804 4.461888 5.034050 7.289017 6.983629 45 H 6.359031 6.879099 8.609562 6.921999 4.861907 46 H 4.573185 5.258270 6.231630 4.612159 3.718028 47 H 8.303656 8.740498 10.432165 8.663668 6.875379 48 H 7.050531 7.552767 8.594976 6.975302 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832944 4.530032 4.985245 22 C 6.664060 7.300778 1.373746 8.017094 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806559 1.470228 9.274903 9.174915 25 C 4.906910 4.337300 7.253848 5.578290 5.069976 26 C 9.134343 9.162823 2.510949 10.499935 10.528430 27 C 8.129773 7.592926 2.482733 9.429852 8.963018 28 C 10.331751 10.158942 3.780362 11.689537 11.537151 29 C 9.451417 8.762181 3.762700 10.734363 10.121736 30 C 10.479804 9.985238 4.273612 11.801957 11.358465 31 C 11.825691 11.203398 5.702207 13.133289 12.566736 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471533 5.748346 34 H 2.893780 4.122798 4.799492 4.169901 5.117262 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492592 5.581312 38 H 4.023046 2.901098 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699274 4.790496 7.109229 4.386667 5.355542 43 H 7.582531 8.339971 2.220425 8.924875 9.593254 44 H 5.794324 4.888791 7.956044 6.362384 5.528005 45 H 9.254842 9.552137 2.745106 10.623701 10.892637 46 H 7.371362 6.637285 2.671093 8.625673 7.994820 47 H 11.260852 11.187185 4.655543 12.627798 12.564475 48 H 9.793117 8.846760 4.630079 11.020839 10.172417 21 22 23 24 25 21 C 0.000000 22 C 6.881913 0.000000 23 C 5.063879 8.855662 0.000000 24 C 7.827614 2.538461 9.809946 0.000000 25 C 2.090980 7.665368 5.625302 7.948186 0.000000 26 C 8.869159 3.026385 11.110377 1.403718 9.062896 27 C 7.996298 3.776907 9.773098 1.403218 7.763302 28 C 9.908429 4.409872 12.216133 2.425840 9.888843 29 C 9.132378 4.958866 11.008126 2.426748 8.707851 30 C 10.032653 5.218557 12.175431 2.803577 9.731557 31 C 11.259248 6.623473 13.446250 4.232192 10.808388 32 H 4.945083 4.212170 4.845077 5.688501 6.036412 33 H 3.200939 3.826943 6.131360 4.664268 3.871316 34 H 2.646437 4.615840 5.108659 6.064870 4.137499 35 H 6.403969 4.873246 5.722726 4.902778 6.523930 36 H 6.147266 5.781238 4.315747 6.398497 6.582059 37 H 7.005553 4.632295 5.935099 5.352405 7.591965 38 H 3.674878 5.668585 5.125128 5.630425 3.138569 39 H 4.680238 7.284718 3.372950 7.430686 4.273571 40 H 5.044404 8.517360 2.162736 9.989481 6.329243 41 H 5.767355 9.439581 2.145524 9.847001 5.532923 42 H 1.081130 6.952309 5.157139 8.219126 3.150568 43 H 7.618057 1.080610 9.826928 2.948439 8.470740 44 H 3.136696 8.482507 6.216934 8.509205 1.081487 45 H 9.018312 2.729624 11.352689 2.165551 9.438771 46 H 7.395752 4.042900 8.870580 2.147512 7.057076 47 H 10.758863 5.069039 13.205108 3.408739 10.799499 48 H 9.461135 5.900688 11.162474 3.409931 8.811333 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143537 8.076898 7.522893 8.394714 33 H 5.737300 4.985670 6.842660 6.223783 7.057520 34 H 7.087455 6.531956 8.309364 7.839561 8.647157 35 H 6.243194 4.689281 7.183874 5.876921 7.031764 36 H 7.694160 6.366685 8.754318 7.608203 8.721879 37 H 6.515619 5.540890 7.612549 6.793056 7.738464 38 H 6.950325 5.295592 7.808300 6.372778 7.561271 39 H 8.816596 7.037907 9.704908 8.114776 9.397446 40 H 11.155680 10.252737 12.394146 11.584668 12.596347 41 H 11.226109 9.504223 12.161908 10.585109 11.875158 42 H 9.192585 8.547939 10.312015 9.739860 10.566373 43 H 2.918972 4.322933 4.254899 5.323123 5.299479 44 H 9.622575 8.174497 10.336532 8.997559 10.053718 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375621 3.252962 0.000000 34 H 10.008970 2.605516 1.778923 0.000000 35 H 8.273447 3.059628 4.266717 4.747886 0.000000 36 H 10.001524 2.495851 4.718873 4.526875 1.776026 37 H 9.047417 2.476030 4.855839 4.878031 1.774296 38 H 8.729632 4.034592 2.598107 3.460081 3.490686 39 H 10.546900 4.319926 4.529530 4.581903 3.540351 40 H 13.954413 4.494531 6.149403 4.651211 6.434443 41 H 13.020484 5.807068 6.601174 6.116758 5.550740 42 H 11.839086 4.907536 3.584447 2.546366 6.838150 43 H 6.633714 5.144525 4.666054 5.396518 5.930006 44 H 11.033583 6.968099 4.765887 5.189772 7.119254 45 H 4.581221 6.840284 5.920949 7.093403 6.713294 46 H 4.596591 5.578249 4.518420 6.038711 3.823347 47 H 2.676191 8.953779 7.720558 9.141089 8.206110 48 H 2.676153 8.052317 6.726607 8.371760 6.088309 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822066 0.000000 39 H 3.174313 4.711904 2.413978 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410176 7.181036 4.505611 5.348147 4.682226 43 H 6.816208 5.593050 6.662767 8.345203 9.357189 44 H 7.267650 8.338407 3.663386 4.659119 7.148419 45 H 8.007962 6.736544 7.464795 9.317943 11.190513 46 H 5.532281 4.920620 4.403322 6.025968 9.500962 47 H 9.741778 8.530457 8.831886 10.759928 13.294370 48 H 7.851348 7.200002 6.471306 8.093516 11.928967 41 42 43 44 45 41 H 0.000000 42 H 6.227500 0.000000 43 H 10.484703 7.616181 0.000000 44 H 5.801618 4.167719 9.289884 0.000000 45 H 11.662319 9.219425 2.255160 10.080956 0.000000 46 H 8.488818 8.010573 4.795825 7.443548 4.298394 47 H 13.211278 11.115157 4.702440 11.253986 2.452106 48 H 10.531203 10.157129 6.345175 8.983137 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710681873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2025 888. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 3219 509. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001617 -0.000001121 2 9 0.000000001 -0.000000378 -0.000000420 3 9 -0.000000384 0.000001980 -0.000000062 4 8 -0.000000099 0.000000925 0.000000330 5 7 0.000000331 -0.000000141 0.000001255 6 7 -0.000000085 -0.000000442 -0.000000659 7 7 0.000000597 0.000000539 0.000001814 8 7 0.000000799 0.000000164 0.000002578 9 7 0.000000113 -0.000000556 0.000000056 10 6 -0.000000094 0.000000371 0.000000047 11 6 -0.000000192 0.000000013 -0.000000746 12 6 0.000000226 -0.000000440 0.000000511 13 6 -0.000000141 0.000000771 0.000000050 14 6 -0.000000464 0.000000671 -0.000001296 15 6 -0.000000138 -0.000000600 -0.000000773 16 6 -0.000000130 0.000000388 -0.000000197 17 6 -0.000000252 0.000001577 0.000000196 18 6 0.000000015 -0.000001078 -0.000000736 19 6 -0.000000207 0.000000784 -0.000000257 20 6 -0.000000329 0.000001982 0.000000170 21 6 0.000000449 -0.000000340 0.000001750 22 6 0.000000069 -0.000001693 -0.000000904 23 6 -0.000000313 0.000001574 -0.000000046 24 6 0.000000022 -0.000000944 -0.000000558 25 6 0.000000365 0.000000304 0.000002288 26 6 0.000000094 -0.000001596 -0.000000669 27 6 -0.000000045 -0.000000221 -0.000000282 28 6 0.000000133 -0.000001481 -0.000000473 29 6 -0.000000057 -0.000000134 -0.000000148 30 6 0.000000081 -0.000000749 -0.000000235 31 6 0.000000153 -0.000000597 -0.000000091 32 1 -0.000000216 -0.000000323 -0.000001024 33 1 0.000000302 -0.000000655 0.000000625 34 1 0.000000238 -0.000000848 0.000000367 35 1 -0.000000501 0.000000999 -0.000001081 36 1 -0.000000564 0.000001081 -0.000001344 37 1 -0.000000611 0.000000447 -0.000001913 38 1 0.000000094 0.000000856 0.000000891 39 1 -0.000000248 0.000001873 0.000000366 40 1 -0.000000194 0.000000466 -0.000000412 41 1 -0.000000396 0.000002615 0.000000331 42 1 0.000000559 -0.000000787 0.000001540 43 1 0.000000166 -0.000002327 -0.000001014 44 1 0.000000615 0.000000946 0.000002885 45 1 0.000000157 -0.000002136 -0.000000871 46 1 -0.000000095 0.000000257 -0.000000199 47 1 0.000000212 -0.000001961 -0.000000594 48 1 -0.000000063 0.000000459 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002885 RMS 0.000000896 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 0.000000034 Search for a local minimum. Step number 192 out of a maximum of 288 All quantities 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= 4.37D-11 DEPred=-1.49D-11 R=-2.92D+00 Trust test=-2.92D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.39482883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 -0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 -0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 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0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.208172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595300 2.560095 2 9 0 -3.572667 -1.272264 1.666709 3 9 0 -6.950205 -1.307317 -1.571078 4 8 0 -0.926175 0.488297 -1.189487 5 7 0 -2.337248 2.045228 0.855975 6 7 0 1.552299 -0.731095 0.280552 7 7 0 -2.056191 2.825217 -0.211335 8 7 0 -3.813792 3.660734 0.926675 9 7 0 8.536342 1.812196 -1.368964 10 6 0 -1.598768 -0.113587 -0.111400 11 6 0 -0.842049 -1.436830 0.230527 12 6 0 -1.565814 0.843140 1.104101 13 6 0 -3.049142 -0.441381 -0.492668 14 6 0 -0.675951 -2.318590 -1.010150 15 6 0 0.497082 -1.198520 0.876664 16 6 0 -3.964458 -0.998948 0.401757 17 6 0 -3.519976 -0.193041 -1.784363 18 6 0 2.634597 -0.650794 1.128933 19 6 0 -5.275867 -1.299033 0.071118 20 6 0 -4.827797 -0.476983 -2.166573 21 6 0 -3.386778 2.555505 1.518556 22 6 0 2.388948 -1.078346 2.411132 23 6 0 -5.685239 -1.026158 -1.225830 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971909 3.777369 -0.126780 26 6 0 5.071600 -0.109648 1.399203 27 6 0 3.974884 0.359385 -0.700584 28 6 0 6.261741 0.388745 0.895850 29 6 0 5.160123 0.859846 -1.215763 30 6 0 6.313202 0.878168 -0.418291 31 6 0 7.538599 1.392805 -0.942212 32 1 0 -1.464039 -1.965965 0.958892 33 1 0 -0.528806 1.131597 1.293863 34 1 0 -1.974406 0.369029 1.996213 35 1 0 -0.042105 -1.822155 -1.746426 36 1 0 -1.646866 -2.529386 -1.465651 37 1 0 -0.212385 -3.269213 -0.733927 38 1 0 -1.187109 1.430092 -1.201671 39 1 0 -2.826933 0.228621 -2.503489 40 1 0 -5.949624 -1.729872 0.802054 41 1 0 -5.179903 -0.279685 -3.172799 42 1 0 -3.793321 2.101902 2.411758 43 1 0 3.058308 -1.114281 3.258707 44 1 0 -3.024281 4.579917 -0.849822 45 1 0 5.054317 -0.489600 2.415239 46 1 0 3.078629 0.343113 -1.310272 47 1 0 7.153819 0.399588 1.512877 48 1 0 5.198829 1.237906 -2.231894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439092 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076673 3.631708 6.197541 2.932418 0.000000 6 N 2.562273 5.336626 8.720845 3.129019 4.813280 7 N 5.930675 4.755639 6.548138 2.773970 1.351490 8 N 7.158651 4.994022 6.384152 4.783391 2.189757 9 N 9.352238 12.859133 15.798903 9.556366 11.101334 10 C 3.861741 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673144 2.969667 6.385352 2.407404 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916892 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231483 1.352149 3.591915 3.738331 3.481542 17 C 6.260151 3.616268 3.612973 2.746981 3.657879 18 C 2.537916 6.261435 9.979455 4.399056 5.662357 19 C 6.538938 2.333992 2.345268 4.868624 4.520571 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961498 3.835143 6.096331 4.202548 1.341979 22 C 1.712090 6.011042 10.155304 5.138956 5.874705 23 C 7.499628 3.590308 1.341039 4.994356 4.997636 24 C 3.978994 7.641535 11.139099 5.197339 6.619295 25 C 7.073807 5.392245 6.615653 4.016512 2.090194 26 C 4.702538 8.726201 12.441092 6.559890 7.734961 27 C 4.976474 8.076626 11.085722 4.927071 6.716246 28 C 6.077493 10.003438 13.546877 7.484963 8.757177 29 C 6.294000 9.440136 12.307839 6.097685 7.868152 30 C 6.766619 10.329666 13.491599 7.290770 8.821342 31 C 8.191202 11.720465 14.751663 8.516553 10.059398 32 H 2.768308 2.329923 6.077218 3.305788 4.106429 33 H 3.272548 3.896493 7.442483 2.595913 2.072904 34 H 3.416595 2.314488 6.347778 3.355846 2.059476 35 H 4.387107 4.941330 6.929477 2.535734 5.195847 36 H 4.784286 3.885968 5.443342 3.114815 5.176260 37 H 3.821658 4.587194 7.067395 3.851741 5.940212 38 H 5.206637 4.606650 6.390865 0.977350 2.436210 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940888 2.570400 2.609880 5.841366 5.225280 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869979 3.462482 6.119777 4.877829 2.131624 43 H 2.446470 6.821236 11.114605 6.183106 6.698332 44 H 8.006792 6.393877 7.112848 4.610724 3.131517 45 H 4.433281 8.694695 12.675486 7.051001 7.968180 46 H 4.908833 7.464021 10.167077 4.009255 6.076311 47 H 6.775795 10.857084 14.537806 8.520384 9.655051 48 H 7.117699 9.921653 12.430361 6.258130 8.184080 6 7 8 9 10 6 N 0.000000 7 N 5.090236 0.000000 8 N 6.964235 2.254399 0.000000 9 N 7.613546 10.703647 12.696962 0.000000 10 C 3.234836 2.975869 4.497714 10.392813 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588743 2.428883 3.608839 10.445509 1.547208 13 C 4.674940 3.425750 4.407559 11.835115 1.535057 14 C 3.025086 5.385343 7.024931 10.102400 2.553700 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524586 4.317592 4.691575 12.934759 2.577534 17 C 5.502849 3.704992 4.720979 12.228995 2.548756 18 C 1.377523 5.990197 7.759633 6.865595 4.443917 19 C 6.854945 5.239803 5.241081 14.231328 3.867771 20 C 6.838027 4.733844 5.264702 13.582221 3.844791 21 C 6.060435 2.199029 1.324460 12.290283 3.602470 22 C 2.315154 6.471043 7.945846 7.773983 4.816202 23 C 7.398527 5.388161 5.486579 14.502762 4.332895 24 C 2.454675 6.708624 8.609472 5.395591 5.555434 25 C 6.400049 1.323738 1.353564 11.740731 4.126172 26 C 3.744737 7.874812 9.663811 4.833288 6.839280 27 C 2.832083 6.534031 8.614543 4.833662 5.624629 28 C 4.879701 8.737863 10.593547 3.511325 7.940687 29 C 4.217398 7.546307 9.641896 3.511309 6.917356 30 C 5.073885 8.595381 10.588088 2.592014 7.979789 31 C 6.468531 9.728617 11.726594 1.163399 9.297900 32 H 3.329166 4.967444 6.097714 10.940797 2.143590 33 H 2.971097 2.732558 4.162030 9.472632 2.161034 34 H 4.073256 3.303456 3.919512 11.130273 2.194551 35 H 2.800210 5.292552 7.171691 9.324201 2.831204 36 H 4.064201 5.514764 6.981144 11.070519 2.769908 37 H 3.253509 6.388646 7.984478 10.137269 3.502509 38 H 3.791051 1.918969 4.050319 9.732393 1.934193 39 H 5.277273 3.548284 4.951698 11.529045 2.710643 40 H 7.586064 6.077386 5.799650 15.069929 4.730403 41 H 7.579706 5.307378 5.847978 13.991610 4.714263 42 H 6.414325 3.228223 2.153102 12.899549 4.011331 43 H 3.359212 7.329321 8.687054 7.745222 5.835013 44 H 7.101385 2.103291 2.150387 11.898646 4.960477 45 H 4.108448 8.273224 9.903759 5.634089 7.126629 46 H 2.452413 5.808174 7.969693 5.652281 4.850146 47 H 5.845862 9.678888 11.457190 3.494545 8.916805 48 H 4.846290 7.696592 9.852613 3.494774 7.247783 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834032 5.829747 20 C 4.749061 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587001 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582795 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235291 6.573621 6.148193 26 C 6.172394 6.711941 8.344799 6.612015 4.731268 27 C 5.224576 5.847242 7.072581 5.375653 4.124304 28 C 7.364727 7.843498 9.450378 7.687266 5.979220 29 C 6.587301 7.114793 8.343147 6.648646 5.509907 30 C 7.548363 8.024824 9.455170 7.708295 6.310055 31 C 8.922858 9.347719 10.754840 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579913 34 H 2.767852 1.089768 2.829550 4.236449 3.133505 35 H 2.167193 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788217 3.750411 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931639 6.400641 5.626443 43 H 4.948404 5.464095 7.199067 5.798119 3.498729 44 H 6.490803 4.461888 5.034045 7.289016 6.983630 45 H 6.359036 6.879056 8.609547 6.922027 4.861910 46 H 4.573180 5.258334 6.231652 4.612115 3.718025 47 H 8.303659 8.740471 10.432155 8.663686 6.875381 48 H 7.050527 7.552820 8.594995 6.975268 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299014 6.832943 4.530033 4.985248 22 C 6.664057 7.300775 1.373746 8.017092 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174915 25 C 4.906904 4.337294 7.253851 5.578283 5.069969 26 C 9.134336 9.162817 2.510949 10.499930 10.528426 27 C 8.129784 7.592936 2.482733 9.429861 8.963026 28 C 10.331746 10.158937 3.780363 11.689533 11.537147 29 C 9.451427 8.762191 3.762700 10.734371 10.121744 30 C 10.479807 9.985241 4.273612 11.801960 11.358467 31 C 11.825695 11.203401 5.702207 13.133293 12.566738 32 H 2.738178 3.859480 4.307831 3.970261 4.827056 33 H 4.139901 4.491908 3.634727 5.471532 5.748345 34 H 2.893780 4.122798 4.799492 4.169900 5.117262 35 H 4.547220 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011416 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699278 4.790502 7.109227 4.386672 5.355549 43 H 7.582527 8.339968 2.220425 8.924872 9.593251 44 H 5.794317 4.888784 7.956048 6.362375 5.527995 45 H 9.254829 9.552126 2.745107 10.623690 10.892628 46 H 7.371381 6.637305 2.671093 8.625688 7.994835 47 H 11.260843 11.187176 4.655543 12.627790 12.564468 48 H 9.793134 8.846776 4.630079 11.020852 10.172430 21 22 23 24 25 21 C 0.000000 22 C 6.881901 0.000000 23 C 5.063881 8.855660 0.000000 24 C 7.827619 2.538461 9.809947 0.000000 25 C 2.090980 7.665360 5.625295 7.948196 0.000000 26 C 8.869128 3.026384 11.110372 1.403718 9.062867 27 C 7.996349 3.776909 9.773106 1.403218 7.763363 28 C 9.908407 4.409871 12.216129 2.425840 9.888824 29 C 9.132430 4.958867 11.008133 2.426748 8.707915 30 C 10.032669 5.218559 12.175433 2.803578 9.731580 31 C 11.259268 6.623474 13.446253 4.232192 10.808416 32 H 4.945082 4.212170 4.845078 5.688501 6.036410 33 H 3.200938 3.826934 6.131359 4.664275 3.871316 34 H 2.646437 4.615832 5.108658 6.064874 4.137499 35 H 6.403971 4.873249 5.722726 4.902776 6.523931 36 H 6.147268 5.781242 4.315747 6.398495 6.582057 37 H 7.005554 4.632303 5.935098 5.352403 7.591964 38 H 3.674879 5.668579 5.125127 5.630429 3.138569 39 H 4.680241 7.284715 3.372950 7.430687 4.273567 40 H 5.044404 8.517358 2.162736 9.989482 6.329236 41 H 5.767357 9.439579 2.145524 9.847001 5.532916 42 H 1.081130 6.952296 5.157146 8.219129 3.150568 43 H 7.618044 1.080610 9.826925 2.948441 8.470731 44 H 3.136696 8.482499 6.216924 8.509217 1.081487 45 H 9.018248 2.729621 11.352680 2.165551 9.438707 46 H 7.395839 4.042902 8.870593 2.147512 7.057180 47 H 10.758820 5.069038 13.205101 3.408739 10.799457 48 H 9.461215 5.900690 11.162486 3.409931 8.811432 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737275 4.985715 6.842644 6.223824 7.057533 34 H 7.087436 6.531988 8.309351 7.839592 8.647167 35 H 6.243207 4.689254 7.183883 5.876897 7.031757 36 H 7.694173 6.366663 8.754327 7.608182 8.721873 37 H 6.515642 5.540854 7.612565 6.793022 7.738455 38 H 6.950308 5.295628 7.808288 6.372812 7.561281 39 H 8.816590 7.037918 9.704903 8.114786 9.397448 40 H 11.155675 10.252745 12.394143 11.584676 12.596349 41 H 11.226105 9.504230 12.161905 10.585116 11.875159 42 H 9.192553 8.547985 10.311991 9.739906 10.566386 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622547 8.174563 10.336513 8.997628 10.053744 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252962 0.000000 34 H 10.008982 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526875 1.776025 37 H 9.047406 2.476030 4.855840 4.878031 1.774296 38 H 8.729644 4.034592 2.598106 3.460081 3.490688 39 H 10.546903 4.319927 4.529529 4.581903 3.540352 40 H 13.954416 4.494531 6.149402 4.651210 6.434442 41 H 13.020485 5.807069 6.601173 6.116758 5.550741 42 H 11.839102 4.907537 3.584444 2.546366 6.838153 43 H 6.633717 5.144526 4.666044 5.396509 5.930009 44 H 11.033615 6.968096 4.765888 5.189771 7.119255 45 H 4.581220 6.840290 5.920898 7.093361 6.713321 46 H 4.596591 5.578242 4.518497 6.038765 3.823296 47 H 2.676191 8.953783 7.720527 9.141063 8.206127 48 H 2.676153 8.052311 6.726668 8.371806 6.088271 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174314 4.711906 2.413977 0.000000 40 H 4.929040 6.135529 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410179 7.181038 4.505612 5.348152 4.682230 43 H 6.816212 5.593058 6.662761 8.345200 9.357186 44 H 7.267647 8.338406 3.663385 4.659113 7.148409 45 H 8.007989 6.736590 7.464761 9.317931 11.190503 46 H 5.532241 4.920554 4.403390 6.025989 9.500976 47 H 9.741795 8.530486 8.831862 10.759918 13.294363 48 H 7.851315 7.199949 6.471359 8.093533 11.928979 41 42 43 44 45 41 H 0.000000 42 H 6.227506 0.000000 43 H 10.484701 7.616166 0.000000 44 H 5.801608 4.167719 9.289876 0.000000 45 H 11.662311 9.219360 2.255153 10.080891 0.000000 46 H 8.488830 8.010652 4.795830 7.443658 4.298394 47 H 13.211271 11.115113 4.702438 11.253943 2.452105 48 H 10.531214 10.157202 6.345180 8.983245 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710477633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 335. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 350 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2083. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 350 253. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000046 -0.000001539 -0.000000966 2 9 -0.000000066 -0.000000408 -0.000000405 3 9 -0.000000391 0.000001971 -0.000000067 4 8 -0.000000040 0.000000764 0.000000284 5 7 0.000000578 -0.000000020 0.000001196 6 7 0.000000080 -0.000000290 -0.000000696 7 7 0.000000045 0.000000217 0.000002044 8 7 0.000000380 0.000000241 0.000002201 9 7 0.000000091 -0.000000542 0.000000071 10 6 -0.000000001 0.000000301 0.000000054 11 6 -0.000000281 -0.000000013 -0.000000885 12 6 0.000000115 -0.000000156 0.000000678 13 6 -0.000000142 0.000000711 -0.000000035 14 6 -0.000000512 0.000000676 -0.000001331 15 6 -0.000000206 -0.000000612 -0.000000744 16 6 -0.000000123 0.000000378 -0.000000203 17 6 -0.000000249 0.000001551 0.000000188 18 6 0.000000033 -0.000001063 -0.000000548 19 6 -0.000000224 0.000000775 -0.000000234 20 6 -0.000000318 0.000001981 0.000000210 21 6 0.000000855 -0.000000647 0.000001790 22 6 0.000000074 -0.000001753 -0.000001093 23 6 -0.000000287 0.000001601 -0.000000063 24 6 -0.000000034 -0.000000982 -0.000000564 25 6 0.000000855 0.000000687 0.000002417 26 6 0.000000054 -0.000001602 -0.000000698 27 6 -0.000000048 -0.000000236 -0.000000207 28 6 0.000000137 -0.000001561 -0.000000384 29 6 -0.000000161 -0.000000084 -0.000000194 30 6 -0.000000023 -0.000000777 -0.000000186 31 6 0.000000346 -0.000000542 -0.000000191 32 1 -0.000000232 -0.000000325 -0.000001019 33 1 0.000000294 -0.000000690 0.000000649 34 1 0.000000280 -0.000000839 0.000000351 35 1 -0.000000460 0.000001022 -0.000001127 36 1 -0.000000576 0.000001105 -0.000001317 37 1 -0.000000591 0.000000449 -0.000001891 38 1 0.000000078 0.000000853 0.000000860 39 1 -0.000000252 0.000001856 0.000000380 40 1 -0.000000207 0.000000466 -0.000000412 41 1 -0.000000401 0.000002610 0.000000337 42 1 0.000000515 -0.000000794 0.000001614 43 1 0.000000112 -0.000002343 -0.000001083 44 1 0.000000568 0.000000980 0.000002870 45 1 0.000000190 -0.000002189 -0.000000912 46 1 -0.000000092 0.000000300 -0.000000196 47 1 0.000000237 -0.000001989 -0.000000614 48 1 -0.000000044 0.000000504 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002870 RMS 0.000000901 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 0.000000063 Search for a local minimum. Step number 193 out of a maximum of 288 All quantities 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= 1.36D-12 DEPred=-1.21D-11 R=-1.13D-01 Trust test=-1.13D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-6.54541091D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35286 0.64714 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 -0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 -0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 -0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 -0.00000 0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -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 0.000023 0.000004 NO Predicted change in Energy=-2.267430D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595303 2.560098 2 9 0 -3.572668 -1.272256 1.666714 3 9 0 -6.950207 -1.307321 -1.571072 4 8 0 -0.926174 0.488288 -1.189491 5 7 0 -2.337244 2.045232 0.855964 6 7 0 1.552297 -0.731094 0.280556 7 7 0 -2.056184 2.825216 -0.211349 8 7 0 -3.813785 3.660740 0.926655 9 7 0 8.536335 1.812212 -1.368959 10 6 0 -1.598768 -0.113590 -0.111400 11 6 0 -0.842050 -1.436831 0.230532 12 6 0 -1.565812 0.843143 1.104095 13 6 0 -3.049143 -0.441384 -0.492667 14 6 0 -0.675953 -2.318598 -1.010140 15 6 0 0.497081 -1.198521 0.876668 16 6 0 -3.964459 -0.998946 0.401761 17 6 0 -3.519976 -0.193050 -1.784363 18 6 0 2.634597 -0.650795 1.128935 19 6 0 -5.275868 -1.299031 0.071124 20 6 0 -4.827797 -0.476992 -2.166571 21 6 0 -3.386774 2.555513 1.518541 22 6 0 2.388949 -1.078350 2.411134 23 6 0 -5.685240 -1.026161 -1.225825 24 6 0 3.909276 -0.131163 0.612460 25 6 0 -2.971900 3.777370 -0.126798 26 6 0 5.071609 -0.109686 1.399190 27 6 0 3.974871 0.359427 -0.700567 28 6 0 6.261749 0.388710 0.895838 29 6 0 5.160109 0.859892 -1.215745 30 6 0 6.313198 0.878176 -0.418287 31 6 0 7.538594 1.392817 -0.942207 32 1 0 -1.464041 -1.965963 0.958899 33 1 0 -0.528803 1.131599 1.293857 34 1 0 -1.974405 0.369037 1.996210 35 1 0 -0.042107 -1.822166 -1.746419 36 1 0 -1.646868 -2.529394 -1.465641 37 1 0 -0.212388 -3.269219 -0.733913 38 1 0 -1.187106 1.430084 -1.201680 39 1 0 -2.826933 0.228609 -2.503491 40 1 0 -5.949625 -1.729866 0.802063 41 1 0 -5.179904 -0.279699 -3.172797 42 1 0 -3.793320 2.101914 2.411744 43 1 0 3.058311 -1.114284 3.258708 44 1 0 -3.024270 4.579915 -0.849844 45 1 0 5.054336 -0.489675 2.415213 46 1 0 3.078608 0.343184 -1.310245 47 1 0 7.153835 0.399522 1.512854 48 1 0 5.198805 1.237986 -2.231864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610428 4.273331 6.297522 0.000000 5 N 5.076681 3.631710 6.197543 2.932418 0.000000 6 N 2.562273 5.336625 8.720845 3.129017 4.813274 7 N 5.930682 4.755641 6.548142 2.773971 1.351490 8 N 7.158660 4.994024 6.384153 4.783390 2.189757 9 N 9.352238 12.859130 15.798902 9.556363 11.101320 10 C 3.861745 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673151 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916889 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231484 1.352149 3.591915 3.738331 3.481544 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261434 9.979455 4.399057 5.662356 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961507 3.835144 6.096331 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138959 5.874710 23 C 7.499629 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641533 11.139099 5.197338 6.619290 25 C 7.073815 5.392248 6.615659 4.016512 2.090195 26 C 4.702538 8.726205 12.441094 6.559897 7.734977 27 C 4.976473 8.076618 11.085719 4.927058 6.716214 28 C 6.077493 10.003441 13.546879 7.484969 8.757188 29 C 6.293999 9.440128 12.307835 6.097673 7.868119 30 C 6.766618 10.329663 13.491598 7.290767 8.821331 31 C 8.191202 11.720462 14.751663 8.516550 10.059385 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272556 3.896493 7.442484 2.595914 2.072904 34 H 3.416603 2.314488 6.347778 3.355846 2.059476 35 H 4.387105 4.941330 6.929477 2.535733 5.195846 36 H 4.784283 3.885969 5.443343 3.114814 5.176260 37 H 3.821652 4.587195 7.067395 3.851740 5.940212 38 H 5.206642 4.606651 6.390866 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869989 3.462482 6.119775 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183109 6.698338 44 H 8.006800 6.393881 7.112855 4.610724 3.131517 45 H 4.433281 8.694704 12.675490 7.051014 7.968216 46 H 4.908832 7.464008 10.167071 4.009229 6.076256 47 H 6.775795 10.857090 14.537810 8.520394 9.655074 48 H 7.117698 9.921642 12.430355 6.258112 8.184031 6 7 8 9 10 6 N 0.000000 7 N 5.090230 0.000000 8 N 6.964229 2.254399 0.000000 9 N 7.613547 10.703630 12.696943 0.000000 10 C 3.234834 2.975869 4.497713 10.392809 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588738 2.428883 3.608840 10.445500 1.547208 13 C 4.674939 3.425753 4.407559 11.835112 1.535057 14 C 3.025089 5.385343 7.024930 10.102405 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524584 4.317595 4.691576 12.934756 2.577534 17 C 5.502848 3.704995 4.720978 12.228993 2.548756 18 C 1.377523 5.990195 7.759632 6.865595 4.443917 19 C 6.854944 5.239806 5.241083 14.231326 3.867771 20 C 6.838026 4.733848 5.264703 13.582219 3.844791 21 C 6.060430 2.199029 1.324460 12.290268 3.602469 22 C 2.315154 6.471047 7.945852 7.773982 4.816205 23 C 7.398526 5.388165 5.486580 14.502760 4.332895 24 C 2.454675 6.708617 8.609467 5.395591 5.555433 25 C 6.400043 1.323738 1.353564 11.740711 4.126173 26 C 3.744736 7.874828 9.663831 4.833288 6.839286 27 C 2.832084 6.533994 8.614505 4.833662 5.624617 28 C 4.879700 8.737873 10.593560 3.511325 7.940691 29 C 4.217399 7.546270 9.641857 3.511309 6.917345 30 C 5.073885 8.595368 10.588075 2.592014 7.979786 31 C 6.468531 9.728601 11.726578 1.163399 9.297897 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971091 2.732558 4.162030 9.472621 2.161034 34 H 4.073253 3.303456 3.919512 11.130264 2.194551 35 H 2.800212 5.292552 7.171690 9.324208 2.831203 36 H 4.064203 5.514765 6.981144 11.070525 2.769908 37 H 3.253512 6.388646 7.984478 10.137277 3.502509 38 H 3.791047 1.918969 4.050318 9.732385 1.934193 39 H 5.277272 3.548287 4.951697 11.529043 2.710643 40 H 7.586063 6.077389 5.799653 15.069927 4.730404 41 H 7.579706 5.307382 5.847978 13.991610 4.714263 42 H 6.414321 3.228223 2.153102 12.899536 4.011330 43 H 3.359212 7.329325 8.687061 7.745220 5.835015 44 H 7.101379 2.103291 2.150387 11.898623 4.960478 45 H 4.108445 8.273259 9.903803 5.634089 7.126641 46 H 2.452416 5.808110 7.969629 5.652281 4.850126 47 H 5.845860 9.678911 11.457219 3.494545 8.916813 48 H 4.846292 7.696535 9.852551 3.494774 7.247767 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574644 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587005 6.197631 4.757831 2.438891 23 C 5.074063 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582792 7.052456 5.333107 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711953 8.344804 6.612006 4.731267 27 C 5.224578 5.847218 7.072573 5.375669 4.124305 28 C 7.364726 7.843506 9.450381 7.687261 5.979219 29 C 6.587303 7.114770 8.343139 6.648660 5.509908 30 C 7.548364 8.024816 9.455168 7.708299 6.310055 31 C 8.922859 9.347711 10.754838 9.014321 7.720507 32 H 1.094245 2.814696 2.635134 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733546 3.788216 3.750411 39 H 3.766740 3.870757 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626443 43 H 4.948404 5.464100 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034048 7.289016 6.983629 45 H 6.359033 6.879083 8.609556 6.922009 4.861908 46 H 4.573183 5.258292 6.231638 4.612144 3.718027 47 H 8.303657 8.740488 10.432162 8.663675 6.875380 48 H 7.050530 7.552785 8.594983 6.975290 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299013 6.832943 4.530033 4.985247 22 C 6.664059 7.300777 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806560 1.470228 9.274904 9.174915 25 C 4.906908 4.337297 7.253849 5.578288 5.069973 26 C 9.134340 9.162821 2.510949 10.499933 10.528429 27 C 8.129777 7.592930 2.482733 9.429855 8.963021 28 C 10.331749 10.158940 3.780362 11.689536 11.537150 29 C 9.451420 8.762185 3.762700 10.734365 10.121739 30 C 10.479804 9.985239 4.273612 11.801958 11.358466 31 C 11.825692 11.203400 5.702207 13.133291 12.566737 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748346 34 H 2.893779 4.122798 4.799492 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023046 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790500 7.109227 4.386670 5.355546 43 H 7.582529 8.339970 2.220425 8.924873 9.593253 44 H 5.794321 4.888788 7.956046 6.362380 5.528001 45 H 9.254837 9.552133 2.745106 10.623697 10.892634 46 H 7.371368 6.637292 2.671093 8.625678 7.994825 47 H 11.260849 11.187182 4.655543 12.627795 12.564473 48 H 9.793123 8.846766 4.630079 11.020844 10.172422 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827615 2.538461 9.809947 0.000000 25 C 2.090980 7.665365 5.625299 7.948189 0.000000 26 C 8.869147 3.026384 11.110375 1.403718 9.062885 27 C 7.996315 3.776908 9.773101 1.403218 7.763323 28 C 9.908420 4.409871 12.216132 2.425840 9.888836 29 C 9.132396 4.958866 11.008129 2.426748 8.707873 30 C 10.032658 5.218558 12.175432 2.803577 9.731564 31 C 11.259254 6.623473 13.446251 4.232192 10.808398 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826939 6.131359 4.664270 3.871316 34 H 2.646437 4.615837 5.108658 6.064871 4.137499 35 H 6.403970 4.873247 5.722726 4.902778 6.523930 36 H 6.147267 5.781239 4.315747 6.398496 6.582058 37 H 7.005553 4.632298 5.935098 5.352405 7.591964 38 H 3.674878 5.668583 5.125128 5.630427 3.138569 39 H 4.680240 7.284717 3.372950 7.430686 4.273569 40 H 5.044405 8.517359 2.162736 9.989481 6.329240 41 H 5.767356 9.439580 2.145524 9.847001 5.532920 42 H 1.081130 6.952303 5.157143 8.219126 3.150568 43 H 7.618051 1.080610 9.826927 2.948440 8.470737 44 H 3.136696 8.482504 6.216930 8.509209 1.081487 45 H 9.018288 2.729623 11.352686 2.165551 9.438748 46 H 7.395782 4.042900 8.870585 2.147512 7.057112 47 H 10.758846 5.069039 13.205105 3.408739 10.799483 48 H 9.461162 5.900689 11.162478 3.409931 8.811368 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143536 8.076899 7.522892 8.394714 33 H 5.737290 4.985686 6.842654 6.223797 7.057524 34 H 7.087448 6.531967 8.309359 7.839571 8.647161 35 H 6.243199 4.689271 7.183877 5.876912 7.031762 36 H 7.694165 6.366677 8.754321 7.608196 8.721877 37 H 6.515628 5.540878 7.612555 6.793044 7.738461 38 H 6.950319 5.295605 7.808296 6.372790 7.561274 39 H 8.816594 7.037911 9.704907 8.114780 9.397447 40 H 11.155677 10.252739 12.394145 11.584670 12.596347 41 H 11.226108 9.504226 12.161907 10.585112 11.875159 42 H 9.192573 8.547955 10.312005 9.739875 10.566376 43 H 2.918971 4.322935 4.254899 5.323124 5.299480 44 H 9.622565 8.174520 10.336525 8.997583 10.053726 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375626 3.252961 0.000000 34 H 10.008974 2.605516 1.778923 0.000000 35 H 8.273445 3.059628 4.266717 4.747886 0.000000 36 H 10.001521 2.495852 4.718873 4.526875 1.776025 37 H 9.047413 2.476030 4.855839 4.878031 1.774296 38 H 8.729636 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319927 4.529530 4.581903 3.540352 40 H 13.954414 4.494530 6.149403 4.651210 6.434442 41 H 13.020485 5.807069 6.601174 6.116758 5.550741 42 H 11.839090 4.907537 3.584445 2.546366 6.838152 43 H 6.633715 5.144525 4.666050 5.396515 5.930007 44 H 11.033594 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840286 5.920930 7.093388 6.713303 46 H 4.596591 5.578247 4.518447 6.038730 3.823329 47 H 2.676191 8.953780 7.720546 9.141080 8.206116 48 H 2.676153 8.052315 6.726628 8.371776 6.088295 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410178 7.181037 4.505611 5.348150 4.682229 43 H 6.816210 5.593053 6.662765 8.345202 9.357187 44 H 7.267649 8.338407 3.663385 4.659115 7.148415 45 H 8.007972 6.736560 7.464783 9.317939 11.190509 46 H 5.532267 4.920597 4.403346 6.025976 9.500967 47 H 9.741784 8.530468 8.831877 10.759925 13.294367 48 H 7.851337 7.199984 6.471325 8.093522 11.928971 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484702 7.616175 0.000000 44 H 5.801614 4.167719 9.289881 0.000000 45 H 11.662316 9.219401 2.255158 10.080933 0.000000 46 H 8.488823 8.010601 4.795827 7.443586 4.298394 47 H 13.211276 11.115140 4.702440 11.253970 2.452106 48 H 10.531207 10.157154 6.345177 8.983175 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710842028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3136. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3135 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3136. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 -0.000001587 -0.000001071 2 9 -0.000000038 -0.000000396 -0.000000412 3 9 -0.000000393 0.000001975 -0.000000069 4 8 -0.000000058 0.000000795 0.000000322 5 7 0.000000322 -0.000000160 0.000001467 6 7 -0.000000221 -0.000000450 -0.000000600 7 7 0.000000502 0.000000516 0.000001586 8 7 0.000000741 -0.000000090 0.000002477 9 7 0.000000092 -0.000000556 0.000000068 10 6 -0.000000040 0.000000276 0.000000021 11 6 -0.000000190 0.000000000 -0.000000748 12 6 0.000000301 -0.000000490 0.000000568 13 6 -0.000000140 0.000000769 0.000000024 14 6 -0.000000483 0.000000691 -0.000001312 15 6 -0.000000036 -0.000000534 -0.000000860 16 6 -0.000000132 0.000000392 -0.000000216 17 6 -0.000000226 0.000001566 0.000000209 18 6 -0.000000012 -0.000001025 -0.000000827 19 6 -0.000000204 0.000000778 -0.000000234 20 6 -0.000000325 0.000001989 0.000000168 21 6 0.000000393 -0.000000181 0.000001772 22 6 0.000000075 -0.000001762 -0.000000865 23 6 -0.000000319 0.000001574 -0.000000028 24 6 0.000000074 -0.000000944 -0.000000551 25 6 0.000000475 0.000000565 0.000002473 26 6 0.000000116 -0.000001579 -0.000000673 27 6 -0.000000037 -0.000000220 -0.000000288 28 6 0.000000127 -0.000001484 -0.000000503 29 6 -0.000000011 -0.000000112 -0.000000129 30 6 0.000000051 -0.000000751 -0.000000234 31 6 0.000000138 -0.000000616 -0.000000092 32 1 -0.000000216 -0.000000314 -0.000001040 33 1 0.000000299 -0.000000636 0.000000641 34 1 0.000000244 -0.000000821 0.000000356 35 1 -0.000000493 0.000000994 -0.000001095 36 1 -0.000000562 0.000001091 -0.000001331 37 1 -0.000000608 0.000000460 -0.000001911 38 1 0.000000063 0.000000892 0.000000887 39 1 -0.000000249 0.000001870 0.000000367 40 1 -0.000000200 0.000000467 -0.000000418 41 1 -0.000000403 0.000002616 0.000000325 42 1 0.000000602 -0.000000776 0.000001492 43 1 0.000000187 -0.000002335 -0.000000993 44 1 0.000000617 0.000000941 0.000002869 45 1 0.000000162 -0.000002150 -0.000000879 46 1 -0.000000102 0.000000258 -0.000000200 47 1 0.000000209 -0.000001960 -0.000000598 48 1 -0.000000057 0.000000455 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002869 RMS 0.000000896 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 0.000000027 Search for a local minimum. Step number 194 out of a maximum of 288 All quantities 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= -3.41D-11 DEPred=-2.27D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-8.55144968D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 -0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 0.00000 0.00000 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-0.98617 D11 1.10083 0.00000 0.00000 0.00000 0.00000 1.10084 D12 -3.12433 -0.00000 0.00000 0.00000 0.00000 -3.12433 D13 2.11781 -0.00000 0.00000 0.00000 0.00000 2.11781 D14 -2.07837 0.00000 0.00000 0.00000 0.00000 -2.07837 D15 -0.02035 -0.00000 0.00000 0.00000 0.00000 -0.02035 D16 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D17 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D18 -3.11163 -0.00000 0.00000 -0.00000 -0.00000 -3.11163 D19 0.03714 -0.00000 0.00000 -0.00000 -0.00000 0.03714 D20 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D21 -3.11987 -0.00000 0.00000 -0.00000 -0.00000 -3.11987 D22 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D23 -3.13388 0.00000 0.00000 -0.00000 -0.00000 -3.13389 D24 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00561 D25 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D26 0.00736 -0.00000 0.00000 0.00000 0.00000 0.00736 D27 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D29 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D30 -0.92512 -0.00000 0.00000 -0.00000 -0.00000 -0.92512 D31 1.24543 0.00000 0.00000 -0.00000 -0.00000 1.24543 D32 -2.98993 -0.00000 0.00000 -0.00000 -0.00000 -2.98994 D33 -2.99522 -0.00000 0.00000 -0.00000 -0.00000 -2.99522 D34 -0.82468 0.00000 0.00000 -0.00000 -0.00000 -0.82468 D35 1.22314 -0.00000 0.00000 -0.00000 -0.00000 1.22314 D36 1.17134 -0.00000 0.00000 -0.00000 -0.00000 1.17134 D37 -2.94130 0.00000 0.00000 -0.00000 -0.00000 -2.94130 D38 -0.89348 -0.00000 0.00000 -0.00000 -0.00000 -0.89348 D39 1.15900 0.00000 0.00000 0.00000 0.00000 1.15900 D40 -0.92547 0.00000 0.00000 0.00000 0.00000 -0.92547 D41 -3.02598 0.00000 0.00000 0.00000 0.00000 -3.02598 D42 -3.07281 0.00000 0.00000 0.00000 0.00000 -3.07281 D43 1.12590 -0.00000 0.00000 0.00000 0.00000 1.12590 D44 -0.97461 -0.00000 0.00000 0.00000 0.00000 -0.97461 D45 -0.96650 0.00000 0.00000 0.00000 0.00000 -0.96650 D46 -3.05097 0.00000 0.00000 0.00000 0.00000 -3.05097 D47 1.13171 0.00000 0.00000 0.00000 0.00000 1.13171 D48 -3.09828 0.00000 0.00000 0.00000 0.00000 -3.09827 D49 0.04798 0.00000 0.00000 0.00000 0.00000 0.04798 D50 1.12400 -0.00000 0.00000 0.00000 0.00000 1.12400 D51 -2.01293 -0.00000 0.00000 -0.00000 -0.00000 -2.01293 D52 -0.98887 0.00000 0.00000 0.00000 0.00000 -0.98887 D53 2.15738 0.00000 0.00000 -0.00000 -0.00000 2.15738 D54 1.12337 -0.00000 0.00000 0.00000 0.00000 1.12337 D55 -0.97954 -0.00000 0.00000 0.00000 0.00000 -0.97954 D56 -3.06759 -0.00000 0.00000 0.00000 0.00000 -3.06759 D57 -1.07617 0.00000 0.00000 0.00000 0.00000 -1.07617 D58 3.10410 0.00000 0.00000 0.00000 0.00000 3.10410 D59 1.01605 0.00000 0.00000 0.00000 0.00000 1.01605 D60 -3.12209 -0.00000 0.00000 0.00000 0.00000 -3.12209 D61 1.05818 -0.00000 0.00000 0.00000 0.00000 1.05818 D62 -1.02986 -0.00000 0.00000 0.00000 0.00000 -1.02986 D63 1.92776 -0.00000 0.00000 -0.00001 -0.00001 1.92775 D64 -1.24531 -0.00000 0.00000 -0.00001 -0.00001 -1.24532 D65 -2.17288 -0.00000 0.00000 -0.00001 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D84 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D85 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D86 -3.13714 -0.00000 0.00000 -0.00000 -0.00000 -3.13714 D87 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D88 0.00102 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D89 -3.06417 -0.00000 0.00000 -0.00003 -0.00003 -3.06420 D90 0.07828 -0.00000 0.00000 -0.00003 -0.00003 0.07825 D91 0.08099 -0.00000 0.00000 -0.00004 -0.00004 0.08096 D92 -3.05974 -0.00000 0.00000 -0.00004 -0.00004 -3.05978 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D95 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D97 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D101 -3.13727 0.00000 0.00000 -0.00000 -0.00000 -3.13727 D102 0.00979 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0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 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 0.000024 0.000004 NO Predicted change in Energy=-5.036434D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595300 2.560095 2 9 0 -3.572668 -1.272264 1.666709 3 9 0 -6.950205 -1.307317 -1.571078 4 8 0 -0.926175 0.488297 -1.189487 5 7 0 -2.337248 2.045228 0.855975 6 7 0 1.552299 -0.731094 0.280552 7 7 0 -2.056191 2.825218 -0.211335 8 7 0 -3.813792 3.660734 0.926675 9 7 0 8.536342 1.812196 -1.368964 10 6 0 -1.598768 -0.113587 -0.111400 11 6 0 -0.842049 -1.436830 0.230527 12 6 0 -1.565814 0.843140 1.104101 13 6 0 -3.049142 -0.441381 -0.492668 14 6 0 -0.675951 -2.318590 -1.010150 15 6 0 0.497082 -1.198520 0.876664 16 6 0 -3.964459 -0.998948 0.401757 17 6 0 -3.519976 -0.193041 -1.784363 18 6 0 2.634597 -0.650793 1.128933 19 6 0 -5.275867 -1.299033 0.071118 20 6 0 -4.827797 -0.476983 -2.166573 21 6 0 -3.386778 2.555505 1.518556 22 6 0 2.388948 -1.078346 2.411132 23 6 0 -5.685239 -1.026158 -1.225830 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971909 3.777370 -0.126779 26 6 0 5.071599 -0.109647 1.399203 27 6 0 3.974885 0.359384 -0.700584 28 6 0 6.261741 0.388745 0.895850 29 6 0 5.160124 0.859845 -1.215763 30 6 0 6.313202 0.878168 -0.418291 31 6 0 7.538599 1.392805 -0.942212 32 1 0 -1.464039 -1.965965 0.958892 33 1 0 -0.528806 1.131597 1.293863 34 1 0 -1.974406 0.369029 1.996213 35 1 0 -0.042105 -1.822154 -1.746426 36 1 0 -1.646866 -2.529385 -1.465651 37 1 0 -0.212385 -3.269212 -0.733927 38 1 0 -1.187109 1.430092 -1.201671 39 1 0 -2.826933 0.228621 -2.503489 40 1 0 -5.949624 -1.729872 0.802054 41 1 0 -5.179903 -0.279685 -3.172799 42 1 0 -3.793322 2.101901 2.411757 43 1 0 3.058309 -1.114282 3.258707 44 1 0 -3.024281 4.579917 -0.849821 45 1 0 5.054317 -0.489599 2.415240 46 1 0 3.078630 0.343111 -1.310273 47 1 0 7.153819 0.399589 1.512878 48 1 0 5.198829 1.237905 -2.231894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439092 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076673 3.631708 6.197541 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129019 4.813279 7 N 5.930675 4.755639 6.548139 2.773971 1.351491 8 N 7.158652 4.994022 6.384151 4.783391 2.189757 9 N 9.352238 12.859134 15.798904 9.556367 11.101334 10 C 3.861741 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673144 2.969667 6.385352 2.407404 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916892 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231483 1.352149 3.591915 3.738331 3.481542 17 C 6.260151 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261435 9.979455 4.399056 5.662357 19 C 6.538938 2.333992 2.345268 4.868624 4.520571 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961498 3.835142 6.096330 4.202549 1.341979 22 C 1.712090 6.011042 10.155304 5.138956 5.874705 23 C 7.499628 3.590308 1.341039 4.994356 4.997636 24 C 3.978994 7.641535 11.139099 5.197339 6.619295 25 C 7.073808 5.392245 6.615654 4.016513 2.090194 26 C 4.702538 8.726201 12.441092 6.559890 7.734960 27 C 4.976474 8.076627 11.085723 4.927071 6.716247 28 C 6.077493 10.003438 13.546878 7.484963 8.757177 29 C 6.294000 9.440136 12.307839 6.097685 7.868152 30 C 6.766619 10.329666 13.491599 7.290770 8.821343 31 C 8.191203 11.720465 14.751664 8.516553 10.059399 32 H 2.768308 2.329923 6.077218 3.305788 4.106429 33 H 3.272549 3.896493 7.442483 2.595913 2.072904 34 H 3.416595 2.314488 6.347778 3.355846 2.059476 35 H 4.387107 4.941330 6.929477 2.535734 5.195847 36 H 4.784286 3.885968 5.443343 3.114814 5.176260 37 H 3.821658 4.587194 7.067395 3.851741 5.940212 38 H 5.206637 4.606650 6.390865 0.977350 2.436211 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940888 2.570400 2.609880 5.841366 5.225280 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869980 3.462481 6.119776 4.877829 2.131624 43 H 2.446470 6.821236 11.114605 6.183106 6.698333 44 H 8.006793 6.393878 7.112849 4.610724 3.131517 45 H 4.433281 8.694695 12.675486 7.051001 7.968180 46 H 4.908833 7.464021 10.167078 4.009255 6.076312 47 H 6.775795 10.857084 14.537806 8.520384 9.655051 48 H 7.117699 9.921654 12.430361 6.258131 8.184081 6 7 8 9 10 6 N 0.000000 7 N 5.090236 0.000000 8 N 6.964234 2.254399 0.000000 9 N 7.613546 10.703647 12.696963 0.000000 10 C 3.234836 2.975869 4.497714 10.392814 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588742 2.428883 3.608839 10.445510 1.547208 13 C 4.674940 3.425751 4.407558 11.835115 1.535057 14 C 3.025086 5.385344 7.024931 10.102400 2.553699 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524586 4.317593 4.691574 12.934759 2.577534 17 C 5.502849 3.704993 4.720979 12.228996 2.548756 18 C 1.377523 5.990197 7.759633 6.865595 4.443917 19 C 6.854945 5.239803 5.241080 14.231328 3.867771 20 C 6.838027 4.733844 5.264702 13.582221 3.844791 21 C 6.060435 2.199030 1.324460 12.290284 3.602470 22 C 2.315154 6.471043 7.945846 7.773983 4.816202 23 C 7.398527 5.388161 5.486578 14.502762 4.332895 24 C 2.454675 6.708624 8.609472 5.395591 5.555434 25 C 6.400049 1.323738 1.353564 11.740731 4.126172 26 C 3.744737 7.874812 9.663811 4.833288 6.839280 27 C 2.832083 6.534032 8.614544 4.833662 5.624629 28 C 4.879701 8.737863 10.593547 3.511325 7.940686 29 C 4.217398 7.546308 9.641897 3.511309 6.917356 30 C 5.073885 8.595381 10.588089 2.592014 7.979790 31 C 6.468531 9.728617 11.726595 1.163399 9.297900 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971097 2.732558 4.162030 9.472633 2.161034 34 H 4.073256 3.303456 3.919512 11.130273 2.194551 35 H 2.800210 5.292552 7.171691 9.324201 2.831203 36 H 4.064201 5.514765 6.981144 11.070519 2.769908 37 H 3.253509 6.388646 7.984478 10.137269 3.502509 38 H 3.791051 1.918970 4.050319 9.732393 1.934193 39 H 5.277273 3.548285 4.951698 11.529045 2.710643 40 H 7.586064 6.077386 5.799650 15.069929 4.730404 41 H 7.579706 5.307379 5.847978 13.991611 4.714263 42 H 6.414325 3.228223 2.153102 12.899550 4.011331 43 H 3.359212 7.329322 8.687055 7.745222 5.835013 44 H 7.101385 2.103291 2.150387 11.898647 4.960478 45 H 4.108448 8.273223 9.903759 5.634089 7.126628 46 H 2.452413 5.808175 7.969695 5.652281 4.850147 47 H 5.845862 9.678888 11.457190 3.494545 8.916805 48 H 4.846290 7.696593 9.852614 3.494774 7.247783 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587001 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582795 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235292 6.573621 6.148193 26 C 6.172394 6.711940 8.344799 6.612015 4.731268 27 C 5.224576 5.847243 7.072582 5.375653 4.124304 28 C 7.364727 7.843498 9.450378 7.687266 5.979220 29 C 6.587301 7.114793 8.343147 6.648646 5.509907 30 C 7.548363 8.024824 9.455170 7.708295 6.310055 31 C 8.922858 9.347720 10.754841 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767852 1.089768 2.829550 4.236449 3.133505 35 H 2.167193 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607344 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931638 6.400640 5.626443 43 H 4.948403 5.464095 7.199067 5.798119 3.498729 44 H 6.490804 4.461888 5.034045 7.289017 6.983630 45 H 6.359036 6.879056 8.609547 6.922027 4.861910 46 H 4.573180 5.258335 6.231653 4.612115 3.718025 47 H 8.303659 8.740471 10.432155 8.663686 6.875381 48 H 7.050527 7.552821 8.594995 6.975267 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299014 6.832944 4.530032 4.985247 22 C 6.664058 7.300775 1.373746 8.017092 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274905 9.174915 25 C 4.906904 4.337295 7.253851 5.578284 5.069970 26 C 9.134336 9.162817 2.510949 10.499930 10.528426 27 C 8.129784 7.592937 2.482733 9.429861 8.963026 28 C 10.331746 10.158937 3.780363 11.689533 11.537148 29 C 9.451427 8.762192 3.762700 10.734371 10.121744 30 C 10.479807 9.985241 4.273612 11.801960 11.358467 31 C 11.825695 11.203402 5.702207 13.133293 12.566738 32 H 2.738178 3.859479 4.307831 3.970261 4.827056 33 H 4.139901 4.491908 3.634727 5.471532 5.748345 34 H 2.893780 4.122798 4.799492 4.169900 5.117262 35 H 4.547221 3.840707 4.099330 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790502 7.109227 4.386671 5.355548 43 H 7.582528 8.339968 2.220425 8.924873 9.593252 44 H 5.794317 4.888785 7.956048 6.362376 5.527997 45 H 9.254829 9.552125 2.745107 10.623690 10.892628 46 H 7.371381 6.637305 2.671093 8.625688 7.994835 47 H 11.260843 11.187176 4.655543 12.627790 12.564468 48 H 9.793134 8.846777 4.630079 11.020853 10.172430 21 22 23 24 25 21 C 0.000000 22 C 6.881902 0.000000 23 C 5.063880 8.855660 0.000000 24 C 7.827619 2.538461 9.809947 0.000000 25 C 2.090980 7.665361 5.625295 7.948196 0.000000 26 C 8.869128 3.026384 11.110372 1.403718 9.062867 27 C 7.996350 3.776909 9.773106 1.403218 7.763364 28 C 9.908407 4.409871 12.216129 2.425840 9.888824 29 C 9.132431 4.958868 11.008134 2.426748 8.707916 30 C 10.032670 5.218559 12.175433 2.803578 9.731580 31 C 11.259268 6.623474 13.446253 4.232192 10.808417 32 H 4.945082 4.212170 4.845078 5.688501 6.036410 33 H 3.200938 3.826934 6.131359 4.664275 3.871316 34 H 2.646437 4.615832 5.108658 6.064874 4.137499 35 H 6.403971 4.873249 5.722726 4.902776 6.523931 36 H 6.147267 5.781241 4.315747 6.398494 6.582057 37 H 7.005553 4.632302 5.935099 5.352402 7.591964 38 H 3.674879 5.668579 5.125127 5.630429 3.138569 39 H 4.680241 7.284715 3.372950 7.430687 4.273568 40 H 5.044403 8.517358 2.162736 9.989482 6.329236 41 H 5.767357 9.439579 2.145524 9.847001 5.532917 42 H 1.081130 6.952297 5.157145 8.219129 3.150568 43 H 7.618045 1.080610 9.826926 2.948441 8.470732 44 H 3.136696 8.482500 6.216925 8.509217 1.081487 45 H 9.018247 2.729621 11.352680 2.165551 9.438706 46 H 7.395841 4.042902 8.870593 2.147512 7.057182 47 H 10.758819 5.069038 13.205101 3.408739 10.799456 48 H 9.461216 5.900690 11.162486 3.409931 8.811434 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737275 4.985716 6.842644 6.223825 7.057533 34 H 7.087436 6.531988 8.309351 7.839592 8.647167 35 H 6.243207 4.689254 7.183883 5.876896 7.031757 36 H 7.694173 6.366663 8.754327 7.608182 8.721872 37 H 6.515642 5.540853 7.612565 6.793021 7.738455 38 H 6.950307 5.295629 7.808288 6.372813 7.561281 39 H 8.816589 7.037918 9.704903 8.114787 9.397448 40 H 11.155675 10.252745 12.394143 11.584676 12.596349 41 H 11.226105 9.504231 12.161905 10.585116 11.875159 42 H 9.192554 8.547986 10.311992 9.739907 10.566387 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622547 8.174564 10.336513 8.997629 10.053744 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252962 0.000000 34 H 10.008982 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526875 1.776025 37 H 9.047405 2.476030 4.855840 4.878031 1.774296 38 H 8.729644 4.034592 2.598106 3.460081 3.490688 39 H 10.546903 4.319927 4.529529 4.581903 3.540352 40 H 13.954416 4.494531 6.149402 4.651211 6.434442 41 H 13.020486 5.807069 6.601173 6.116758 5.550741 42 H 11.839103 4.907536 3.584444 2.546366 6.838152 43 H 6.633717 5.144526 4.666045 5.396510 5.930009 44 H 11.033615 6.968097 4.765888 5.189771 7.119255 45 H 4.581221 6.840290 5.920897 7.093361 6.713321 46 H 4.596591 5.578242 4.518498 6.038766 3.823296 47 H 2.676191 8.953783 7.720526 9.141063 8.206127 48 H 2.676153 8.052311 6.726669 8.371806 6.088270 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929040 6.135529 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410178 7.181037 4.505612 5.348152 4.682229 43 H 6.816212 5.593057 6.662761 8.345200 9.357187 44 H 7.267648 8.338407 3.663386 4.659114 7.148410 45 H 8.007989 6.736590 7.464761 9.317931 11.190503 46 H 5.532240 4.920553 4.403391 6.025989 9.500976 47 H 9.741795 8.530486 8.831862 10.759918 13.294363 48 H 7.851315 7.199948 6.471360 8.093533 11.928980 41 42 43 44 45 41 H 0.000000 42 H 6.227506 0.000000 43 H 10.484701 7.616167 0.000000 44 H 5.801609 4.167719 9.289876 0.000000 45 H 11.662311 9.219360 2.255153 10.080890 0.000000 46 H 8.488831 8.010654 4.795830 7.443659 4.298394 47 H 13.211271 11.115113 4.702438 11.253942 2.452105 48 H 10.531214 10.157203 6.345180 8.983247 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710100034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2816. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2025 888. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 3.83D-15 for 1643 1448. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001549 -0.000001007 2 9 -0.000000055 -0.000000406 -0.000000398 3 9 -0.000000375 0.000001976 -0.000000063 4 8 -0.000000057 0.000000788 0.000000290 5 7 0.000000552 -0.000000152 0.000001304 6 7 0.000000006 -0.000000333 -0.000000670 7 7 0.000000182 0.000000325 0.000001902 8 7 0.000000532 0.000000168 0.000002228 9 7 0.000000143 -0.000000526 0.000000048 10 6 -0.000000004 0.000000307 0.000000057 11 6 -0.000000242 -0.000000006 -0.000000846 12 6 0.000000165 -0.000000258 0.000000641 13 6 -0.000000126 0.000000737 -0.000000013 14 6 -0.000000499 0.000000673 -0.000001324 15 6 -0.000000173 -0.000000607 -0.000000769 16 6 -0.000000146 0.000000366 -0.000000188 17 6 -0.000000268 0.000001558 0.000000165 18 6 0.000000028 -0.000001062 -0.000000598 19 6 -0.000000223 0.000000779 -0.000000248 20 6 -0.000000323 0.000001979 0.000000208 21 6 0.000000700 -0.000000444 0.000001738 22 6 0.000000081 -0.000001750 -0.000001036 23 6 -0.000000294 0.000001597 -0.000000059 24 6 -0.000000035 -0.000000977 -0.000000569 25 6 0.000000665 0.000000662 0.000002479 26 6 0.000000114 -0.000001586 -0.000000671 27 6 -0.000000028 -0.000000218 -0.000000265 28 6 0.000000159 -0.000001489 -0.000000520 29 6 -0.000000023 -0.000000092 -0.000000122 30 6 0.000000074 -0.000000737 -0.000000235 31 6 0.000000065 -0.000000654 -0.000000068 32 1 -0.000000228 -0.000000321 -0.000001025 33 1 0.000000294 -0.000000673 0.000000641 34 1 0.000000266 -0.000000836 0.000000360 35 1 -0.000000472 0.000001015 -0.000001116 36 1 -0.000000577 0.000001099 -0.000001325 37 1 -0.000000596 0.000000448 -0.000001899 38 1 0.000000075 0.000000862 0.000000864 39 1 -0.000000246 0.000001863 0.000000374 40 1 -0.000000202 0.000000466 -0.000000412 41 1 -0.000000397 0.000002612 0.000000339 42 1 0.000000535 -0.000000813 0.000001607 43 1 0.000000126 -0.000002336 -0.000001066 44 1 0.000000590 0.000000955 0.000002875 45 1 0.000000174 -0.000002183 -0.000000891 46 1 -0.000000105 0.000000284 -0.000000197 47 1 0.000000202 -0.000001986 -0.000000609 48 1 -0.000000063 0.000000477 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002875 RMS 0.000000897 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 0.000000034 Search for a local minimum. Step number 195 out of a maximum of 288 All quantities 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= 9.09D-12 DEPred=-5.04D-12 R=-1.81D+00 Trust test=-1.81D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.83467715D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 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A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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=-9.909635D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595305 2.560100 2 9 0 -3.572669 -1.272254 1.666717 3 9 0 -6.950207 -1.307323 -1.571070 4 8 0 -0.926174 0.488284 -1.189492 5 7 0 -2.337242 2.045234 0.855960 6 7 0 1.552296 -0.731093 0.280557 7 7 0 -2.056180 2.825216 -0.211354 8 7 0 -3.813783 3.660742 0.926646 9 7 0 8.536332 1.812219 -1.368957 10 6 0 -1.598768 -0.113591 -0.111400 11 6 0 -0.842050 -1.436832 0.230535 12 6 0 -1.565811 0.843144 1.104094 13 6 0 -3.049143 -0.441385 -0.492666 14 6 0 -0.675953 -2.318600 -1.010136 15 6 0 0.497081 -1.198521 0.876670 16 6 0 -3.964459 -0.998945 0.401763 17 6 0 -3.519976 -0.193054 -1.784362 18 6 0 2.634597 -0.650796 1.128936 19 6 0 -5.275869 -1.299030 0.071126 20 6 0 -4.827797 -0.476996 -2.166571 21 6 0 -3.386773 2.555516 1.518534 22 6 0 2.388950 -1.078352 2.411134 23 6 0 -5.685240 -1.026163 -1.225824 24 6 0 3.909275 -0.131163 0.612461 25 6 0 -2.971895 3.777372 -0.126805 26 6 0 5.071613 -0.109702 1.399185 27 6 0 3.974866 0.359443 -0.700560 28 6 0 6.261752 0.388696 0.895833 29 6 0 5.160103 0.859911 -1.215738 30 6 0 6.313196 0.878179 -0.418286 31 6 0 7.538591 1.392822 -0.942206 32 1 0 -1.464042 -1.965962 0.958903 33 1 0 -0.528803 1.131600 1.293855 34 1 0 -1.974405 0.369040 1.996209 35 1 0 -0.042107 -1.822170 -1.746416 36 1 0 -1.646869 -2.529397 -1.465636 37 1 0 -0.212389 -3.269222 -0.733908 38 1 0 -1.187105 1.430080 -1.201683 39 1 0 -2.826933 0.228604 -2.503491 40 1 0 -5.949626 -1.729865 0.802065 41 1 0 -5.179904 -0.279704 -3.172797 42 1 0 -3.793321 2.101918 2.411737 43 1 0 3.058312 -1.114286 3.258708 44 1 0 -3.024263 4.579915 -0.849852 45 1 0 5.054344 -0.489705 2.415203 46 1 0 3.078600 0.343212 -1.310234 47 1 0 7.153842 0.399496 1.512844 48 1 0 5.198796 1.238017 -2.231852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610430 4.273331 6.297522 0.000000 5 N 5.076684 3.631712 6.197544 2.932419 0.000000 6 N 2.562273 5.336624 8.720844 3.129016 4.813272 7 N 5.930684 4.755644 6.548145 2.773972 1.351490 8 N 7.158665 4.994026 6.384153 4.783390 2.189758 9 N 9.352237 12.859129 15.798901 9.556361 11.101314 10 C 3.861747 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673154 2.969669 6.385352 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916997 14 C 3.916887 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481545 17 C 6.260154 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261435 9.979455 4.399057 5.662356 19 C 6.538940 2.333991 2.345268 4.868624 4.520575 20 C 7.406454 4.111189 2.355565 4.136316 4.658347 21 C 5.961512 3.835145 6.096330 4.202547 1.341979 22 C 1.712090 6.011044 10.155306 5.138960 5.874712 23 C 7.499630 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641533 11.139099 5.197338 6.619288 25 C 7.073818 5.392251 6.615662 4.016513 2.090195 26 C 4.702538 8.726208 12.441095 6.559899 7.734983 27 C 4.976473 8.076615 11.085717 4.927052 6.716201 28 C 6.077493 10.003442 13.546880 7.484971 8.757192 29 C 6.293999 9.440126 12.307834 6.097668 7.868107 30 C 6.766618 10.329663 13.491597 7.290765 8.821327 31 C 8.191202 11.720461 14.751662 8.516548 10.059380 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272559 3.896493 7.442484 2.595915 2.072904 34 H 3.416607 2.314489 6.347777 3.355846 2.059477 35 H 4.387104 4.941330 6.929477 2.535732 5.195846 36 H 4.784282 3.885968 5.443342 3.114813 5.176260 37 H 3.821649 4.587195 7.067395 3.851740 5.940212 38 H 5.206644 4.606652 6.390866 0.977350 2.436210 39 H 6.469806 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225283 41 H 8.361934 5.195118 2.599135 4.755788 5.451325 42 H 5.869994 3.462481 6.119771 4.877827 2.131624 43 H 2.446470 6.821239 11.114606 6.183110 6.698341 44 H 8.006802 6.393884 7.112859 4.610724 3.131518 45 H 4.433281 8.694709 12.675492 7.051020 7.968230 46 H 4.908832 7.464003 10.167068 4.009219 6.076234 47 H 6.775795 10.857093 14.537811 8.520397 9.655083 48 H 7.117698 9.921637 12.430352 6.258104 8.184012 6 7 8 9 10 6 N 0.000000 7 N 5.090227 0.000000 8 N 6.964227 2.254399 0.000000 9 N 7.613547 10.703622 12.696936 0.000000 10 C 3.234833 2.975870 4.497713 10.392808 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588737 2.428883 3.608840 10.445496 1.547209 13 C 4.674938 3.425755 4.407559 11.835111 1.535057 14 C 3.025090 5.385344 7.024930 10.102407 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524584 4.317598 4.691577 12.934755 2.577534 17 C 5.502847 3.704998 4.720977 12.228992 2.548756 18 C 1.377523 5.990194 7.759632 6.865595 4.443917 19 C 6.854944 5.239809 5.241083 14.231325 3.867771 20 C 6.838026 4.733850 5.264702 13.582218 3.844791 21 C 6.060428 2.199029 1.324461 12.290262 3.602469 22 C 2.315154 6.471048 7.945856 7.773982 4.816206 23 C 7.398526 5.388168 5.486580 14.502759 4.332896 24 C 2.454675 6.708614 8.609465 5.395591 5.555432 25 C 6.400040 1.323738 1.353564 11.740701 4.126173 26 C 3.744735 7.874834 9.663840 4.833288 6.839288 27 C 2.832085 6.533979 8.614490 4.833662 5.624613 28 C 4.879700 8.737877 10.593567 3.511325 7.940692 29 C 4.217400 7.546254 9.641841 3.511309 6.917341 30 C 5.073885 8.595361 10.588070 2.592014 7.979785 31 C 6.468531 9.728594 11.726571 1.163399 9.297895 32 H 3.329166 4.967446 6.097715 10.940798 2.143590 33 H 2.971089 2.732557 4.162031 9.472617 2.161034 34 H 4.073252 3.303456 3.919513 11.130261 2.194551 35 H 2.800213 5.292552 7.171689 9.324210 2.831203 36 H 4.064203 5.514766 6.981143 11.070527 2.769908 37 H 3.253514 6.388646 7.984477 10.137280 3.502509 38 H 3.791045 1.918970 4.050318 9.732381 1.934193 39 H 5.277271 3.548288 4.951695 11.529042 2.710643 40 H 7.586063 6.077392 5.799654 15.069926 4.730404 41 H 7.579705 5.307384 5.847977 13.991609 4.714263 42 H 6.414320 3.228223 2.153102 12.899532 4.011329 43 H 3.359212 7.329327 8.687066 7.745219 5.835016 44 H 7.101375 2.103291 2.150387 11.898613 4.960479 45 H 4.108444 8.273273 9.903822 5.634089 7.126646 46 H 2.452417 5.808085 7.969604 5.652281 4.850117 47 H 5.845860 9.678920 11.457232 3.494545 8.916816 48 H 4.846293 7.696511 9.852527 3.494774 7.247760 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587008 6.197632 4.757830 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582791 7.052455 5.333107 3.584987 25 C 5.643745 3.478775 4.235296 6.573621 6.148192 26 C 6.172392 6.711959 8.344806 6.612003 4.731267 27 C 5.224579 5.847209 7.072570 5.375674 4.124306 28 C 7.364726 7.843510 9.450383 7.687258 5.979219 29 C 6.587304 7.114761 8.343136 6.648666 5.509908 30 C 7.548364 8.024813 9.455167 7.708301 6.310055 31 C 8.922859 9.347707 10.754837 9.014323 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151375 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626444 43 H 4.948404 5.464102 7.199070 5.798116 3.498729 44 H 6.490804 4.461888 5.034050 7.289017 6.983628 45 H 6.359032 6.879095 8.609560 6.922002 4.861907 46 H 4.573185 5.258276 6.231632 4.612155 3.718027 47 H 8.303657 8.740495 10.432164 8.663670 6.875380 48 H 7.050531 7.552772 8.594978 6.975299 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299012 6.832943 4.530033 4.985245 22 C 6.664060 7.300778 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806559 1.470228 9.274903 9.174915 25 C 4.906910 4.337299 7.253848 5.578291 5.069976 26 C 9.134342 9.162823 2.510949 10.499934 10.528430 27 C 8.129774 7.592927 2.482733 9.429853 8.963018 28 C 10.331750 10.158941 3.780362 11.689537 11.537151 29 C 9.451417 8.762182 3.762700 10.734363 10.121737 30 C 10.479804 9.985238 4.273612 11.801957 11.358466 31 C 11.825691 11.203399 5.702207 13.133290 12.566736 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748346 34 H 2.893780 4.122798 4.799492 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023046 2.901098 4.936318 5.078000 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699275 4.790497 7.109229 4.386668 5.355542 43 H 7.582530 8.339971 2.220425 8.924874 9.593254 44 H 5.794324 4.888791 7.956044 6.362384 5.528004 45 H 9.254841 9.552136 2.745106 10.623700 10.892636 46 H 7.371363 6.637287 2.671093 8.625674 7.994821 47 H 11.260851 11.187184 4.655543 12.627797 12.564475 48 H 9.793118 8.846761 4.630079 11.020840 10.172419 21 22 23 24 25 21 C 0.000000 22 C 6.881912 0.000000 23 C 5.063879 8.855661 0.000000 24 C 7.827614 2.538461 9.809946 0.000000 25 C 2.090980 7.665367 5.625302 7.948186 0.000000 26 C 8.869156 3.026384 11.110376 1.403718 9.062892 27 C 7.996302 3.776907 9.773099 1.403218 7.763306 28 C 9.908426 4.409872 12.216132 2.425840 9.888840 29 C 9.132383 4.958866 11.008126 2.426748 8.707856 30 C 10.032654 5.218558 12.175431 2.803577 9.731557 31 C 11.259249 6.623473 13.446250 4.232192 10.808390 32 H 4.945083 4.212170 4.845077 5.688501 6.036412 33 H 3.200939 3.826941 6.131360 4.664269 3.871316 34 H 2.646437 4.615840 5.108658 6.064871 4.137499 35 H 6.403969 4.873247 5.722726 4.902778 6.523930 36 H 6.147266 5.781238 4.315747 6.398496 6.582059 37 H 7.005553 4.632296 5.935098 5.352405 7.591965 38 H 3.674878 5.668584 5.125128 5.630425 3.138569 39 H 4.680238 7.284718 3.372950 7.430686 4.273570 40 H 5.044405 8.517360 2.162736 9.989481 6.329244 41 H 5.767354 9.439581 2.145524 9.847001 5.532922 42 H 1.081130 6.952308 5.157140 8.219126 3.150568 43 H 7.618056 1.080610 9.826928 2.948440 8.470739 44 H 3.136696 8.482505 6.216934 8.509205 1.081487 45 H 9.018306 2.729624 11.352688 2.165551 9.438764 46 H 7.395760 4.042900 8.870581 2.147512 7.057085 47 H 10.758858 5.069039 13.205107 3.408739 10.799493 48 H 9.461141 5.900688 11.162475 3.409931 8.811341 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143537 8.076899 7.522892 8.394714 33 H 5.737297 4.985674 6.842658 6.223786 7.057521 34 H 7.087454 6.531959 8.309363 7.839564 8.647159 35 H 6.243195 4.689278 7.183875 5.876918 7.031764 36 H 7.694161 6.366682 8.754319 7.608201 8.721878 37 H 6.515622 5.540887 7.612551 6.793053 7.738463 38 H 6.950323 5.295595 7.808299 6.372781 7.561271 39 H 8.816595 7.037908 9.704908 8.114777 9.397446 40 H 11.155679 10.252737 12.394146 11.584668 12.596347 41 H 11.226109 9.504224 12.161908 10.585110 11.875158 42 H 9.192582 8.547944 10.312012 9.739864 10.566374 43 H 2.918972 4.322934 4.254899 5.323123 5.299479 44 H 9.622571 8.174502 10.336528 8.997564 10.053718 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375622 3.252961 0.000000 34 H 10.008972 2.605516 1.778923 0.000000 35 H 8.273447 3.059628 4.266717 4.747886 0.000000 36 H 10.001523 2.495852 4.718873 4.526875 1.776026 37 H 9.047416 2.476030 4.855839 4.878031 1.774296 38 H 8.729633 4.034592 2.598107 3.460081 3.490686 39 H 10.546900 4.319926 4.529530 4.581902 3.540351 40 H 13.954413 4.494530 6.149403 4.651211 6.434442 41 H 13.020484 5.807068 6.601174 6.116757 5.550740 42 H 11.839087 4.907537 3.584446 2.546366 6.838150 43 H 6.633715 5.144525 4.666052 5.396518 5.930006 44 H 11.033584 6.968099 4.765887 5.189772 7.119254 45 H 4.581221 6.840285 5.920943 7.093399 6.713296 46 H 4.596591 5.578248 4.518427 6.038716 3.823342 47 H 2.676191 8.953780 7.720555 9.141087 8.206112 48 H 2.676153 8.052317 6.726613 8.371764 6.088305 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929040 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410176 7.181037 4.505611 5.348147 4.682227 43 H 6.816209 5.593051 6.662766 8.345202 9.357189 44 H 7.267650 8.338407 3.663386 4.659117 7.148419 45 H 8.007965 6.736548 7.464791 9.317942 11.190512 46 H 5.532277 4.920613 4.403328 6.025970 9.500963 47 H 9.741780 8.530460 8.831883 10.759927 13.294369 48 H 7.851345 7.199997 6.471311 8.093517 11.928968 41 42 43 44 45 41 H 0.000000 42 H 6.227500 0.000000 43 H 10.484703 7.616180 0.000000 44 H 5.801617 4.167719 9.289883 0.000000 45 H 11.662318 9.219419 2.255160 10.080948 0.000000 46 H 8.488819 8.010581 4.795826 7.443557 4.298394 47 H 13.211277 11.115153 4.702440 11.253980 2.452106 48 H 10.531204 10.157136 6.345176 8.983146 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710626866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2804. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2451 753. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2804. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 -0.000001613 -0.000001108 2 9 -0.000000013 -0.000000382 -0.000000417 3 9 -0.000000403 0.000001976 -0.000000069 4 8 -0.000000104 0.000000886 0.000000348 5 7 0.000000192 -0.000000030 0.000001334 6 7 -0.000000162 -0.000000457 -0.000000659 7 7 0.000000656 0.000000539 0.000001684 8 7 0.000000752 0.000000001 0.000002707 9 7 0.000000094 -0.000000564 0.000000064 10 6 -0.000000115 0.000000345 0.000000031 11 6 -0.000000201 0.000000010 -0.000000758 12 6 0.000000273 -0.000000491 0.000000514 13 6 -0.000000154 0.000000775 0.000000027 14 6 -0.000000466 0.000000677 -0.000001307 15 6 -0.000000069 -0.000000572 -0.000000797 16 6 -0.000000104 0.000000410 -0.000000235 17 6 -0.000000203 0.000001573 0.000000255 18 6 -0.000000033 -0.000001065 -0.000000801 19 6 -0.000000200 0.000000780 -0.000000237 20 6 -0.000000321 0.000001991 0.000000152 21 6 0.000000410 -0.000000305 0.000001788 22 6 0.000000058 -0.000001730 -0.000000835 23 6 -0.000000322 0.000001566 -0.000000025 24 6 0.000000093 -0.000000933 -0.000000542 25 6 0.000000462 0.000000319 0.000002271 26 6 0.000000112 -0.000001586 -0.000000668 27 6 -0.000000046 -0.000000216 -0.000000304 28 6 0.000000118 -0.000001472 -0.000000504 29 6 0.000000001 -0.000000124 -0.000000133 30 6 0.000000078 -0.000000746 -0.000000241 31 6 0.000000124 -0.000000611 -0.000000079 32 1 -0.000000207 -0.000000321 -0.000001027 33 1 0.000000301 -0.000000643 0.000000632 34 1 0.000000243 -0.000000834 0.000000354 35 1 -0.000000506 0.000000992 -0.000001075 36 1 -0.000000555 0.000001083 -0.000001337 37 1 -0.000000610 0.000000451 -0.000001912 38 1 0.000000086 0.000000869 0.000000895 39 1 -0.000000254 0.000001871 0.000000363 40 1 -0.000000198 0.000000467 -0.000000415 41 1 -0.000000403 0.000002616 0.000000321 42 1 0.000000593 -0.000000751 0.000001472 43 1 0.000000178 -0.000002327 -0.000000998 44 1 0.000000613 0.000000969 0.000002861 45 1 0.000000155 -0.000002141 -0.000000879 46 1 -0.000000107 0.000000258 -0.000000199 47 1 0.000000211 -0.000001964 -0.000000595 48 1 -0.000000066 0.000000458 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002861 RMS 0.000000896 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 0.000000037 Search for a local minimum. Step number 196 out of a maximum of 288 All quantities 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= 6.73D-11 DEPred=-9.91D-12 R=-6.79D+00 Trust test=-6.79D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.10669022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 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0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.000032 0.000004 NO Predicted change in Energy=-9.449211D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595300 2.560095 2 9 0 -3.572668 -1.272263 1.666709 3 9 0 -6.950205 -1.307317 -1.571077 4 8 0 -0.926175 0.488297 -1.189488 5 7 0 -2.337248 2.045229 0.855974 6 7 0 1.552299 -0.731095 0.280552 7 7 0 -2.056192 2.825217 -0.211336 8 7 0 -3.813792 3.660734 0.926675 9 7 0 8.536342 1.812197 -1.368964 10 6 0 -1.598769 -0.113587 -0.111400 11 6 0 -0.842049 -1.436830 0.230527 12 6 0 -1.565814 0.843140 1.104100 13 6 0 -3.049142 -0.441381 -0.492669 14 6 0 -0.675951 -2.318590 -1.010150 15 6 0 0.497082 -1.198520 0.876664 16 6 0 -3.964459 -0.998947 0.401757 17 6 0 -3.519976 -0.193042 -1.784363 18 6 0 2.634597 -0.650793 1.128933 19 6 0 -5.275868 -1.299032 0.071119 20 6 0 -4.827797 -0.476983 -2.166573 21 6 0 -3.386778 2.555505 1.518556 22 6 0 2.388948 -1.078346 2.411132 23 6 0 -5.685239 -1.026158 -1.225829 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971910 3.777369 -0.126780 26 6 0 5.071600 -0.109649 1.399203 27 6 0 3.974884 0.359387 -0.700583 28 6 0 6.261742 0.388743 0.895849 29 6 0 5.160123 0.859848 -1.215762 30 6 0 6.313202 0.878168 -0.418291 31 6 0 7.538599 1.392805 -0.942211 32 1 0 -1.464039 -1.965965 0.958892 33 1 0 -0.528806 1.131598 1.293862 34 1 0 -1.974405 0.369029 1.996213 35 1 0 -0.042105 -1.822155 -1.746426 36 1 0 -1.646865 -2.529386 -1.465651 37 1 0 -0.212385 -3.269213 -0.733926 38 1 0 -1.187109 1.430092 -1.201672 39 1 0 -2.826933 0.228620 -2.503489 40 1 0 -5.949624 -1.729871 0.802055 41 1 0 -5.179904 -0.279686 -3.172799 42 1 0 -3.793320 2.101902 2.411758 43 1 0 3.058308 -1.114281 3.258707 44 1 0 -3.024283 4.579916 -0.849822 45 1 0 5.054318 -0.489603 2.415238 46 1 0 3.078629 0.343116 -1.310271 47 1 0 7.153820 0.399584 1.512877 48 1 0 5.198828 1.237910 -2.231892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439092 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610425 4.273331 6.297522 0.000000 5 N 5.076673 3.631708 6.197541 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129020 4.813279 7 N 5.930676 4.755638 6.548137 2.773971 1.351490 8 N 7.158651 4.994021 6.384151 4.783391 2.189757 9 N 9.352238 12.859133 15.798904 9.556367 11.101334 10 C 3.861741 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673144 2.969667 6.385352 2.407404 1.449722 13 C 5.018739 2.372205 4.138974 2.420093 2.916995 14 C 3.916892 4.080606 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231482 1.352149 3.591915 3.738331 3.481542 17 C 6.260151 3.616268 3.612973 2.746981 3.657879 18 C 2.537916 6.261435 9.979455 4.399057 5.662357 19 C 6.538938 2.333992 2.345268 4.868624 4.520571 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961498 3.835142 6.096331 4.202549 1.341979 22 C 1.712090 6.011042 10.155304 5.138956 5.874705 23 C 7.499628 3.590308 1.341039 4.994355 4.997636 24 C 3.978994 7.641535 11.139099 5.197340 6.619295 25 C 7.073808 5.392244 6.615653 4.016513 2.090194 26 C 4.702538 8.726201 12.441092 6.559890 7.734962 27 C 4.976474 8.076626 11.085723 4.927071 6.716245 28 C 6.077493 10.003438 13.546878 7.484964 8.757178 29 C 6.294000 9.440136 12.307840 6.097685 7.868151 30 C 6.766619 10.329666 13.491599 7.290770 8.821342 31 C 8.191203 11.720465 14.751664 8.516554 10.059398 32 H 2.768308 2.329923 6.077218 3.305788 4.106429 33 H 3.272549 3.896493 7.442483 2.595913 2.072904 34 H 3.416594 2.314488 6.347778 3.355846 2.059476 35 H 4.387107 4.941330 6.929477 2.535734 5.195847 36 H 4.784286 3.885969 5.443343 3.114814 5.176260 37 H 3.821658 4.587195 7.067395 3.851741 5.940212 38 H 5.206638 4.606650 6.390864 0.977350 2.436210 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940888 2.570400 2.609880 5.841366 5.225279 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869979 3.462481 6.119778 4.877829 2.131624 43 H 2.446470 6.821236 11.114604 6.183106 6.698333 44 H 8.006793 6.393877 7.112847 4.610724 3.131517 45 H 4.433281 8.694695 12.675486 7.051002 7.968182 46 H 4.908833 7.464021 10.167078 4.009254 6.076309 47 H 6.775795 10.857084 14.537807 8.520385 9.655053 48 H 7.117699 9.921653 12.430361 6.258130 8.184078 6 7 8 9 10 6 N 0.000000 7 N 5.090237 0.000000 8 N 6.964235 2.254399 0.000000 9 N 7.613546 10.703648 12.696963 0.000000 10 C 3.234836 2.975869 4.497714 10.392814 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588742 2.428883 3.608839 10.445509 1.547208 13 C 4.674940 3.425750 4.407558 11.835115 1.535057 14 C 3.025086 5.385343 7.024931 10.102400 2.553700 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524586 4.317591 4.691574 12.934759 2.577534 17 C 5.502849 3.704992 4.720979 12.228996 2.548756 18 C 1.377523 5.990198 7.759633 6.865595 4.443917 19 C 6.854945 5.239802 5.241080 14.231329 3.867771 20 C 6.838027 4.733843 5.264703 13.582221 3.844791 21 C 6.060435 2.199030 1.324460 12.290283 3.602470 22 C 2.315154 6.471044 7.945846 7.773983 4.816202 23 C 7.398527 5.388160 5.486578 14.502762 4.332895 24 C 2.454675 6.708624 8.609472 5.395591 5.555434 25 C 6.400049 1.323738 1.353564 11.740732 4.126172 26 C 3.744737 7.874814 9.663812 4.833288 6.839280 27 C 2.832083 6.534031 8.614542 4.833662 5.624628 28 C 4.879701 8.737865 10.593548 3.511325 7.940687 29 C 4.217398 7.546307 9.641896 3.511309 6.917356 30 C 5.073885 8.595382 10.588089 2.592014 7.979790 31 C 6.468531 9.728618 11.726595 1.163399 9.297901 32 H 3.329166 4.967444 6.097714 10.940797 2.143590 33 H 2.971097 2.732559 4.162030 9.472632 2.161034 34 H 4.073255 3.303456 3.919512 11.130272 2.194551 35 H 2.800210 5.292552 7.171691 9.324202 2.831204 36 H 4.064201 5.514764 6.981144 11.070519 2.769908 37 H 3.253509 6.388646 7.984478 10.137269 3.502509 38 H 3.791052 1.918969 4.050319 9.732394 1.934193 39 H 5.277273 3.548284 4.951698 11.529046 2.710643 40 H 7.586064 6.077385 5.799649 15.069930 4.730403 41 H 7.579706 5.307377 5.847979 13.991611 4.714263 42 H 6.414324 3.228223 2.153102 12.899549 4.011331 43 H 3.359212 7.329322 8.687054 7.745222 5.835013 44 H 7.101386 2.103291 2.150387 11.898648 4.960477 45 H 4.108447 8.273226 9.903761 5.634089 7.126629 46 H 2.452413 5.808173 7.969692 5.652281 4.850146 47 H 5.845862 9.678891 11.457192 3.494545 8.916806 48 H 4.846290 7.696591 9.852611 3.494774 7.247783 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587001 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582795 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235291 6.573621 6.148193 26 C 6.172394 6.711941 8.344800 6.612015 4.731268 27 C 5.224576 5.847241 7.072581 5.375654 4.124305 28 C 7.364727 7.843498 9.450378 7.687266 5.979220 29 C 6.587302 7.114792 8.343147 6.648647 5.509907 30 C 7.548364 8.024824 9.455170 7.708295 6.310055 31 C 8.922858 9.347719 10.754841 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579913 34 H 2.767852 1.089768 2.829551 4.236449 3.133505 35 H 2.167193 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607344 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931639 6.400641 5.626442 43 H 4.948403 5.464095 7.199067 5.798119 3.498729 44 H 6.490803 4.461888 5.034044 7.289016 6.983630 45 H 6.359036 6.879057 8.609548 6.922026 4.861910 46 H 4.573180 5.258332 6.231652 4.612116 3.718025 47 H 8.303659 8.740472 10.432156 8.663685 6.875381 48 H 7.050527 7.552819 8.594995 6.975269 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299015 6.832943 4.530033 4.985248 22 C 6.664057 7.300775 1.373746 8.017092 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274905 9.174916 25 C 4.906903 4.337294 7.253852 5.578282 5.069969 26 C 9.134336 9.162817 2.510949 10.499930 10.528426 27 C 8.129784 7.592937 2.482733 9.429861 8.963026 28 C 10.331746 10.158938 3.780363 11.689534 11.537148 29 C 9.451427 8.762192 3.762700 10.734371 10.121744 30 C 10.479807 9.985241 4.273612 11.801960 11.358468 31 C 11.825695 11.203402 5.702207 13.133293 12.566739 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139901 4.491908 3.634727 5.471532 5.748345 34 H 2.893780 4.122799 4.799491 4.169901 5.117262 35 H 4.547221 3.840708 4.099331 5.565015 4.988873 36 H 3.346744 3.011415 5.347139 4.128570 3.849932 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023044 2.901096 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699278 4.790503 7.109226 4.386673 5.355550 43 H 7.582527 8.339968 2.220425 8.924872 9.593251 44 H 5.794316 4.888784 7.956049 6.362374 5.527995 45 H 9.254829 9.552126 2.745107 10.623690 10.892628 46 H 7.371381 6.637305 2.671093 8.625688 7.994835 47 H 11.260843 11.187176 4.655543 12.627791 12.564468 48 H 9.793134 8.846777 4.630079 11.020852 10.172431 21 22 23 24 25 21 C 0.000000 22 C 6.881901 0.000000 23 C 5.063881 8.855660 0.000000 24 C 7.827619 2.538461 9.809947 0.000000 25 C 2.090980 7.665361 5.625294 7.948197 0.000000 26 C 8.869129 3.026384 11.110372 1.403718 9.062869 27 C 7.996348 3.776909 9.773106 1.403218 7.763363 28 C 9.908408 4.409871 12.216130 2.425840 9.888826 29 C 9.132429 4.958867 11.008134 2.426748 8.707915 30 C 10.032669 5.218559 12.175433 2.803578 9.731581 31 C 11.259268 6.623474 13.446253 4.232192 10.808417 32 H 4.945082 4.212170 4.845078 5.688501 6.036410 33 H 3.200938 3.826934 6.131359 4.664274 3.871316 34 H 2.646437 4.615831 5.108659 6.064873 4.137499 35 H 6.403971 4.873249 5.722726 4.902776 6.523931 36 H 6.147268 5.781241 4.315747 6.398495 6.582057 37 H 7.005554 4.632302 5.935099 5.352402 7.591964 38 H 3.674879 5.668580 5.125126 5.630430 3.138569 39 H 4.680242 7.284715 3.372950 7.430687 4.273568 40 H 5.044404 8.517358 2.162736 9.989482 6.329235 41 H 5.767358 9.439579 2.145524 9.847001 5.532916 42 H 1.081130 6.952295 5.157147 8.219128 3.150568 43 H 7.618044 1.080610 9.826925 2.948441 8.470732 44 H 3.136696 8.482500 6.216923 8.509218 1.081487 45 H 9.018249 2.729621 11.352680 2.165551 9.438710 46 H 7.395838 4.042902 8.870593 2.147512 7.057179 47 H 10.758821 5.069038 13.205101 3.408739 10.799459 48 H 9.461213 5.900690 11.162486 3.409931 8.811431 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522889 8.394713 33 H 5.737276 4.985714 6.842644 6.223823 7.057533 34 H 7.087436 6.531986 8.309351 7.839591 8.647167 35 H 6.243207 4.689255 7.183883 5.876897 7.031758 36 H 7.694172 6.366663 8.754326 7.608183 8.721873 37 H 6.515641 5.540855 7.612564 6.793022 7.738455 38 H 6.950309 5.295628 7.808290 6.372812 7.561282 39 H 8.816590 7.037918 9.704904 8.114787 9.397449 40 H 11.155675 10.252745 12.394143 11.584676 12.596349 41 H 11.226105 9.504231 12.161905 10.585116 11.875160 42 H 9.192553 8.547984 10.311991 9.739905 10.566385 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622549 8.174563 10.336515 8.997629 10.053745 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252962 0.000000 34 H 10.008981 2.605515 1.778923 0.000000 35 H 8.273440 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526875 1.776025 37 H 9.047406 2.476030 4.855840 4.878031 1.774296 38 H 8.729645 4.034592 2.598105 3.460081 3.490688 39 H 10.546904 4.319927 4.529529 4.581903 3.540352 40 H 13.954416 4.494531 6.149402 4.651211 6.434443 41 H 13.020486 5.807069 6.601173 6.116758 5.550741 42 H 11.839102 4.907536 3.584444 2.546365 6.838153 43 H 6.633717 5.144526 4.666045 5.396509 5.930009 44 H 11.033616 6.968096 4.765888 5.189771 7.119255 45 H 4.581221 6.840290 5.920899 7.093362 6.713320 46 H 4.596591 5.578242 4.518495 6.038763 3.823298 47 H 2.676191 8.953782 7.720528 9.141064 8.206127 48 H 2.676153 8.052312 6.726666 8.371804 6.088272 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929041 6.135529 6.056553 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410179 7.181038 4.505612 5.348153 4.682230 43 H 6.816212 5.593057 6.662761 8.345200 9.357186 44 H 7.267647 8.338407 3.663386 4.659113 7.148408 45 H 8.007988 6.736589 7.464763 9.317931 11.190503 46 H 5.532242 4.920555 4.403389 6.025989 9.500976 47 H 9.741794 8.530485 8.831864 10.759919 13.294363 48 H 7.851316 7.199951 6.471359 8.093533 11.928979 41 42 43 44 45 41 H 0.000000 42 H 6.227508 0.000000 43 H 10.484701 7.616165 0.000000 44 H 5.801608 4.167719 9.289877 0.000000 45 H 11.662311 9.219361 2.255153 10.080894 0.000000 46 H 8.488831 8.010650 4.795830 7.443656 4.298394 47 H 13.211272 11.115114 4.702438 11.253946 2.452105 48 H 10.531215 10.157200 6.345180 8.983245 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710334324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 4.74D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 846. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2025 888. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000006 -0.000001549 -0.000001007 2 9 -0.000000055 -0.000000407 -0.000000405 3 9 -0.000000377 0.000001974 -0.000000065 4 8 -0.000000017 0.000000762 0.000000275 5 7 0.000000620 -0.000000248 0.000001367 6 7 -0.000000054 -0.000000355 -0.000000624 7 7 0.000000125 0.000000345 0.000001879 8 7 0.000000562 0.000000156 0.000002129 9 7 0.000000143 -0.000000523 0.000000049 10 6 0.000000027 0.000000273 0.000000050 11 6 -0.000000229 -0.000000009 -0.000000813 12 6 0.000000187 -0.000000283 0.000000658 13 6 -0.000000131 0.000000727 0.000000004 14 6 -0.000000506 0.000000692 -0.000001317 15 6 -0.000000155 -0.000000572 -0.000000818 16 6 -0.000000153 0.000000366 -0.000000181 17 6 -0.000000275 0.000001555 0.000000145 18 6 0.000000045 -0.000001034 -0.000000641 19 6 -0.000000221 0.000000777 -0.000000243 20 6 -0.000000326 0.000001981 0.000000205 21 6 0.000000677 -0.000000385 0.000001714 22 6 0.000000088 -0.000001759 -0.000001036 23 6 -0.000000294 0.000001598 -0.000000058 24 6 -0.000000040 -0.000000980 -0.000000577 25 6 0.000000621 0.000000764 0.000002543 26 6 0.000000120 -0.000001587 -0.000000674 27 6 -0.000000027 -0.000000216 -0.000000261 28 6 0.000000163 -0.000001495 -0.000000523 29 6 -0.000000035 -0.000000091 -0.000000116 30 6 0.000000070 -0.000000738 -0.000000231 31 6 0.000000072 -0.000000655 -0.000000072 32 1 -0.000000236 -0.000000318 -0.000001031 33 1 0.000000293 -0.000000671 0.000000644 34 1 0.000000263 -0.000000830 0.000000362 35 1 -0.000000468 0.000001013 -0.000001126 36 1 -0.000000579 0.000001100 -0.000001326 37 1 -0.000000597 0.000000454 -0.000001900 38 1 0.000000066 0.000000872 0.000000860 39 1 -0.000000247 0.000001862 0.000000375 40 1 -0.000000203 0.000000466 -0.000000413 41 1 -0.000000398 0.000002612 0.000000340 42 1 0.000000538 -0.000000825 0.000001615 43 1 0.000000145 -0.000002340 -0.000001048 44 1 0.000000593 0.000000933 0.000002890 45 1 0.000000174 -0.000002184 -0.000000886 46 1 -0.000000100 0.000000283 -0.000000194 47 1 0.000000201 -0.000001984 -0.000000608 48 1 -0.000000063 0.000000476 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002890 RMS 0.000000898 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 0.000000041 Search for a local minimum. Step number 197 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= -8.09D-11 DEPred=-9.45D-12 R= 8.57D+00 Trust test= 8.57D+00 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.58323752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 -0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 -0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 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2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00000 -0.00000 3.13416 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98617 -0.00000 0.00000 -0.00000 -0.00000 -0.98617 D11 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3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D30 -0.92512 0.00000 0.00000 0.00000 0.00000 -0.92512 D31 1.24543 0.00000 0.00000 0.00000 0.00000 1.24543 D32 -2.98994 0.00000 0.00000 0.00000 0.00000 -2.98993 D33 -2.99522 -0.00000 0.00000 0.00000 0.00000 -2.99522 D34 -0.82468 -0.00000 0.00000 0.00000 0.00000 -0.82468 D35 1.22314 0.00000 0.00000 0.00000 0.00000 1.22314 D36 1.17134 -0.00000 0.00000 0.00000 0.00000 1.17134 D37 -2.94130 -0.00000 0.00000 0.00000 0.00000 -2.94130 D38 -0.89348 0.00000 0.00000 0.00000 0.00000 -0.89348 D39 1.15900 0.00000 0.00000 -0.00000 -0.00000 1.15900 D40 -0.92547 0.00000 0.00000 -0.00000 -0.00000 -0.92547 D41 -3.02598 0.00000 0.00000 -0.00000 -0.00000 -3.02598 D42 -3.07281 -0.00000 0.00000 -0.00000 -0.00000 -3.07282 D43 1.12590 -0.00000 0.00000 -0.00000 -0.00000 1.12590 D44 -0.97461 -0.00000 0.00000 -0.00000 -0.00000 -0.97461 D45 -0.96650 -0.00000 0.00000 -0.00000 -0.00000 -0.96650 D46 -3.05097 -0.00000 0.00000 -0.00000 -0.00000 -3.05097 D47 1.13171 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0.00000 0.00000 0.00001 0.00001 -2.17287 D66 0.93723 -0.00000 0.00000 0.00001 0.00001 0.93724 D67 -0.10993 0.00000 0.00000 0.00001 0.00001 -0.10992 D68 3.00018 0.00000 0.00000 0.00001 0.00001 3.00019 D69 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D70 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D71 3.13491 -0.00000 0.00000 -0.00000 -0.00000 3.13491 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D74 0.00837 -0.00000 0.00000 0.00000 0.00000 0.00837 D75 0.00433 0.00000 0.00000 0.00000 0.00000 0.00433 D76 -3.12887 0.00000 0.00000 0.00000 0.00000 -3.12887 D77 -3.13788 0.00000 0.00000 0.00000 0.00000 -3.13788 D78 0.00365 0.00000 0.00000 -0.00000 -0.00000 0.00365 D79 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D80 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D81 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D83 3.13217 -0.00000 0.00000 -0.00000 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0.00979 0.00000 0.00000 0.00001 0.00001 0.00979 D103 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00348 D104 -3.13265 0.00000 0.00000 0.00001 0.00001 -3.13265 D105 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D106 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D108 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 -0.00000 -0.00000 3.13437 D112 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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=-1.247112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595306 2.560100 2 9 0 -3.572669 -1.272252 1.666718 3 9 0 -6.950207 -1.307324 -1.571068 4 8 0 -0.926173 0.488282 -1.189493 5 7 0 -2.337241 2.045234 0.855957 6 7 0 1.552296 -0.731093 0.280558 7 7 0 -2.056177 2.825216 -0.211356 8 7 0 -3.813781 3.660744 0.926641 9 7 0 8.536330 1.812224 -1.368956 10 6 0 -1.598768 -0.113592 -0.111400 11 6 0 -0.842051 -1.436833 0.230536 12 6 0 -1.565811 0.843145 1.104093 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675954 -2.318602 -1.010134 15 6 0 0.497081 -1.198521 0.876671 16 6 0 -3.964459 -0.998945 0.401764 17 6 0 -3.519976 -0.193055 -1.784362 18 6 0 2.634596 -0.650796 1.128937 19 6 0 -5.275869 -1.299030 0.071127 20 6 0 -4.827798 -0.476997 -2.166570 21 6 0 -3.386772 2.555517 1.518531 22 6 0 2.388950 -1.078354 2.411135 23 6 0 -5.685241 -1.026164 -1.225822 24 6 0 3.909275 -0.131163 0.612461 25 6 0 -2.971892 3.777372 -0.126809 26 6 0 5.071614 -0.109710 1.399182 27 6 0 3.974863 0.359452 -0.700557 28 6 0 6.261754 0.388690 0.895831 29 6 0 5.160099 0.859921 -1.215734 30 6 0 6.313195 0.878181 -0.418285 31 6 0 7.538589 1.392826 -0.942205 32 1 0 -1.464042 -1.965962 0.958905 33 1 0 -0.528802 1.131600 1.293854 34 1 0 -1.974405 0.369042 1.996209 35 1 0 -0.042108 -1.822173 -1.746414 36 1 0 -1.646870 -2.529399 -1.465634 37 1 0 -0.212390 -3.269224 -0.733904 38 1 0 -1.187104 1.430078 -1.201684 39 1 0 -2.826933 0.228601 -2.503491 40 1 0 -5.949626 -1.729863 0.802067 41 1 0 -5.179904 -0.279707 -3.172797 42 1 0 -3.793321 2.101921 2.411733 43 1 0 3.058313 -1.114288 3.258708 44 1 0 -3.024259 4.579915 -0.849856 45 1 0 5.054347 -0.489720 2.415197 46 1 0 3.078595 0.343227 -1.310228 47 1 0 7.153845 0.399483 1.512840 48 1 0 5.198790 1.238034 -2.231846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610430 4.273331 6.297522 0.000000 5 N 5.076687 3.631712 6.197545 2.932419 0.000000 6 N 2.562273 5.336624 8.720844 3.129015 4.813270 7 N 5.930686 4.755645 6.548147 2.773972 1.351490 8 N 7.158667 4.994026 6.384154 4.783389 2.189758 9 N 9.352237 12.859128 15.798901 9.556359 11.101309 10 C 3.861748 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673156 2.969668 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916886 4.080605 6.379936 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481546 17 C 6.260155 3.616268 3.612973 2.746981 3.657881 18 C 2.537916 6.261434 9.979455 4.399057 5.662355 19 C 6.538941 2.333991 2.345268 4.868624 4.520575 20 C 7.406454 4.111189 2.355565 4.136317 4.658347 21 C 5.961514 3.835145 6.096330 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138960 5.874714 23 C 7.499631 3.590307 1.341039 4.994356 4.997639 24 C 3.978994 7.641533 11.139098 5.197337 6.619286 25 C 7.073820 5.392252 6.615664 4.016513 2.090195 26 C 4.702538 8.726208 12.441096 6.559900 7.734986 27 C 4.976473 8.076613 11.085716 4.927049 6.716193 28 C 6.077493 10.003442 13.546880 7.484971 8.757193 29 C 6.293999 9.440123 12.307832 6.097665 7.868099 30 C 6.766618 10.329661 13.491597 7.290764 8.821323 31 C 8.191202 11.720460 14.751661 8.516546 10.059376 32 H 2.768308 2.329922 6.077218 3.305787 4.106430 33 H 3.272561 3.896493 7.442484 2.595915 2.072904 34 H 3.416609 2.314489 6.347777 3.355846 2.059477 35 H 4.387103 4.941330 6.929477 2.535732 5.195846 36 H 4.784281 3.885968 5.443342 3.114813 5.176260 37 H 3.821648 4.587194 7.067395 3.851739 5.940212 38 H 5.206645 4.606652 6.390867 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225284 41 H 8.361935 5.195118 2.599135 4.755789 5.451325 42 H 5.869997 3.462481 6.119770 4.877827 2.131624 43 H 2.446471 6.821239 11.114607 6.183111 6.698342 44 H 8.006804 6.393885 7.112862 4.610724 3.131518 45 H 4.433281 8.694710 12.675493 7.051022 7.968237 46 H 4.908832 7.463999 10.167066 4.009213 6.076221 47 H 6.775795 10.857094 14.537812 8.520398 9.655087 48 H 7.117698 9.921634 12.430350 6.258099 8.184000 6 7 8 9 10 6 N 0.000000 7 N 5.090225 0.000000 8 N 6.964225 2.254399 0.000000 9 N 7.613547 10.703617 12.696930 0.000000 10 C 3.234832 2.975871 4.497713 10.392806 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562212 12 C 3.588735 2.428883 3.608840 10.445493 1.547209 13 C 4.674937 3.425756 4.407559 11.835110 1.535057 14 C 3.025090 5.385344 7.024930 10.102409 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524583 4.317599 4.691577 12.934754 2.577534 17 C 5.502847 3.704999 4.720978 12.228991 2.548756 18 C 1.377523 5.990193 7.759631 6.865595 4.443917 19 C 6.854943 5.239811 5.241084 14.231324 3.867771 20 C 6.838026 4.733852 5.264702 13.582218 3.844791 21 C 6.060427 2.199029 1.324461 12.290257 3.602469 22 C 2.315154 6.471049 7.945857 7.773982 4.816206 23 C 7.398526 5.388169 5.486580 14.502759 4.332896 24 C 2.454675 6.708612 8.609463 5.395591 5.555431 25 C 6.400038 1.323738 1.353564 11.740695 4.126174 26 C 3.744735 7.874836 9.663843 4.833288 6.839289 27 C 2.832085 6.533969 8.614480 4.833662 5.624610 28 C 4.879700 8.737878 10.593568 3.511325 7.940693 29 C 4.217400 7.546245 9.641831 3.511309 6.917338 30 C 5.073885 8.595357 10.588065 2.592014 7.979784 31 C 6.468531 9.728588 11.726566 1.163399 9.297894 32 H 3.329167 4.967446 6.097715 10.940798 2.143590 33 H 2.971087 2.732557 4.162031 9.472614 2.161034 34 H 4.073251 3.303456 3.919513 11.130259 2.194551 35 H 2.800214 5.292552 7.171689 9.324211 2.831203 36 H 4.064204 5.514767 6.981143 11.070528 2.769908 37 H 3.253515 6.388646 7.984477 10.137283 3.502508 38 H 3.791044 1.918970 4.050317 9.732378 1.934193 39 H 5.277271 3.548290 4.951695 11.529041 2.710643 40 H 7.586062 6.077394 5.799655 15.069925 4.730404 41 H 7.579705 5.307386 5.847977 13.991608 4.714263 42 H 6.414319 3.228223 2.153102 12.899528 4.011329 43 H 3.359212 7.329328 8.687067 7.745219 5.835017 44 H 7.101373 2.103291 2.150387 11.898605 4.960479 45 H 4.108444 8.273279 9.903830 5.634089 7.126648 46 H 2.452418 5.808070 7.969589 5.652281 4.850113 47 H 5.845860 9.678923 11.457237 3.494545 8.916818 48 H 4.846293 7.696498 9.852512 3.494774 7.247757 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439586 22 C 3.914446 4.587009 6.197632 4.757829 2.438891 23 C 5.074063 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582790 7.052455 5.333107 3.584987 25 C 5.643745 3.478775 4.235297 6.573621 6.148192 26 C 6.172392 6.711961 8.344806 6.612001 4.731267 27 C 5.224579 5.847203 7.072568 5.375678 4.124306 28 C 7.364726 7.843511 9.450383 7.687257 5.979219 29 C 6.587304 7.114755 8.343134 6.648669 5.509908 30 C 7.548364 8.024811 9.455166 7.708302 6.310055 31 C 8.922859 9.347705 10.754836 9.014324 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931634 6.400638 5.626444 43 H 4.948404 5.464104 7.199071 5.798115 3.498729 44 H 6.490804 4.461888 5.034051 7.289017 6.983628 45 H 6.359031 6.879100 8.609562 6.921998 4.861907 46 H 4.573185 5.258266 6.231628 4.612161 3.718028 47 H 8.303656 8.740498 10.432165 8.663668 6.875379 48 H 7.050531 7.552764 8.594975 6.975304 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299011 6.832943 4.530033 4.985245 22 C 6.664060 7.300778 1.373746 8.017094 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806559 1.470228 9.274903 9.174914 25 C 4.906912 4.337300 7.253847 5.578292 5.069977 26 C 9.134342 9.162823 2.510949 10.499934 10.528431 27 C 8.129772 7.592925 2.482733 9.429852 8.963017 28 C 10.331750 10.158942 3.780362 11.689537 11.537151 29 C 9.451415 8.762181 3.762700 10.734361 10.121735 30 C 10.479803 9.985238 4.273612 11.801957 11.358465 31 C 11.825690 11.203398 5.702207 13.133289 12.566736 32 H 2.738177 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748346 34 H 2.893779 4.122798 4.799492 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023047 2.901098 4.936317 5.078000 4.221682 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699274 4.790496 7.109229 4.386667 5.355541 43 H 7.582530 8.339971 2.220425 8.924875 9.593254 44 H 5.794326 4.888792 7.956043 6.362386 5.528006 45 H 9.254842 9.552138 2.745106 10.623701 10.892637 46 H 7.371360 6.637284 2.671093 8.625672 7.994819 47 H 11.260852 11.187185 4.655543 12.627798 12.564475 48 H 9.793116 8.846759 4.630079 11.020838 10.172417 21 22 23 24 25 21 C 0.000000 22 C 6.881913 0.000000 23 C 5.063879 8.855662 0.000000 24 C 7.827612 2.538461 9.809946 0.000000 25 C 2.090980 7.665368 5.625304 7.948184 0.000000 26 C 8.869159 3.026385 11.110377 1.403718 9.062894 27 C 7.996294 3.776907 9.773098 1.403218 7.763296 28 C 9.908428 4.409872 12.216133 2.425840 9.888841 29 C 9.132374 4.958866 11.008125 2.426748 8.707845 30 C 10.032650 5.218557 12.175430 2.803577 9.731552 31 C 11.259245 6.623473 13.446250 4.232192 10.808384 32 H 4.945083 4.212170 4.845077 5.688502 6.036412 33 H 3.200940 3.826943 6.131360 4.664267 3.871316 34 H 2.646437 4.615841 5.108658 6.064870 4.137499 35 H 6.403969 4.873246 5.722726 4.902779 6.523930 36 H 6.147266 5.781238 4.315746 6.398497 6.582059 37 H 7.005553 4.632295 5.935098 5.352406 7.591965 38 H 3.674877 5.668585 5.125129 5.630424 3.138569 39 H 4.680238 7.284718 3.372950 7.430686 4.273571 40 H 5.044405 8.517360 2.162736 9.989480 6.329245 41 H 5.767354 9.439581 2.145524 9.847001 5.532924 42 H 1.081130 6.952310 5.157139 8.219125 3.150568 43 H 7.618058 1.080610 9.826928 2.948439 8.470740 44 H 3.136696 8.482506 6.216936 8.509202 1.081487 45 H 9.018314 2.729624 11.352689 2.165551 9.438771 46 H 7.395747 4.042900 8.870579 2.147512 7.057069 47 H 10.758863 5.069039 13.205108 3.408739 10.799497 48 H 9.461129 5.900688 11.162473 3.409931 8.811326 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143537 8.076898 7.522893 8.394714 33 H 5.737300 4.985668 6.842659 6.223780 7.057518 34 H 7.087456 6.531954 8.309364 7.839559 8.647157 35 H 6.243194 4.689282 7.183874 5.876922 7.031765 36 H 7.694160 6.366685 8.754318 7.608204 8.721879 37 H 6.515619 5.540892 7.612549 6.793058 7.738466 38 H 6.950324 5.295590 7.808299 6.372775 7.561269 39 H 8.816596 7.037906 9.704908 8.114775 9.397445 40 H 11.155679 10.252736 12.394146 11.584666 12.596346 41 H 11.226109 9.504223 12.161909 10.585108 11.875158 42 H 9.192586 8.547937 10.312014 9.739857 10.566371 43 H 2.918972 4.322933 4.254899 5.323123 5.299479 44 H 9.622574 8.174491 10.336529 8.997552 10.053713 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375619 3.252961 0.000000 34 H 10.008970 2.605516 1.778923 0.000000 35 H 8.273448 3.059628 4.266717 4.747886 0.000000 36 H 10.001524 2.495852 4.718873 4.526875 1.776026 37 H 9.047419 2.476030 4.855838 4.878031 1.774296 38 H 8.729630 4.034592 2.598107 3.460081 3.490685 39 H 10.546900 4.319926 4.529530 4.581902 3.540351 40 H 13.954412 4.494530 6.149403 4.651210 6.434442 41 H 13.020483 5.807068 6.601175 6.116757 5.550740 42 H 11.839084 4.907537 3.584447 2.546366 6.838150 43 H 6.633714 5.144525 4.666054 5.396520 5.930005 44 H 11.033578 6.968099 4.765887 5.189772 7.119254 45 H 4.581221 6.840284 5.920950 7.093404 6.713293 46 H 4.596591 5.578249 4.518416 6.038708 3.823349 47 H 2.676191 8.953779 7.720558 9.141090 8.206110 48 H 2.676153 8.052317 6.726604 8.371757 6.088310 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929040 6.135529 6.056556 4.951112 0.000000 41 H 4.523036 6.289801 4.769812 2.498563 4.300578 42 H 6.410176 7.181037 4.505610 5.348146 4.682226 43 H 6.816208 5.593050 6.662767 8.345203 9.357189 44 H 7.267650 8.338407 3.663386 4.659119 7.148421 45 H 8.007962 6.736543 7.464795 9.317943 11.190513 46 H 5.532282 4.920623 4.403318 6.025967 9.500961 47 H 9.741778 8.530457 8.831885 10.759928 13.294370 48 H 7.851350 7.200005 6.471302 8.093515 11.928966 41 42 43 44 45 41 H 0.000000 42 H 6.227498 0.000000 43 H 10.484703 7.616183 0.000000 44 H 5.801619 4.167719 9.289883 0.000000 45 H 11.662319 9.219428 2.255161 10.080955 0.000000 46 H 8.488817 8.010569 4.795825 7.443541 4.298394 47 H 13.211278 11.115158 4.702440 11.253984 2.452106 48 H 10.531202 10.157125 6.345175 8.983129 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710892892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 120. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2408 927. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2296 1792. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000032 -0.000001609 -0.000001111 2 9 -0.000000018 -0.000000384 -0.000000404 3 9 -0.000000395 0.000001978 -0.000000066 4 8 -0.000000138 0.000000897 0.000000357 5 7 0.000000135 0.000000025 0.000001313 6 7 -0.000000131 -0.000000443 -0.000000681 7 7 0.000000713 0.000000537 0.000001648 8 7 0.000000740 -0.000000034 0.000002777 9 7 0.000000090 -0.000000568 0.000000066 10 6 -0.000000131 0.000000366 0.000000037 11 6 -0.000000200 0.000000007 -0.000000778 12 6 0.000000274 -0.000000494 0.000000499 13 6 -0.000000139 0.000000790 0.000000016 14 6 -0.000000461 0.000000665 -0.000001312 15 6 -0.000000069 -0.000000595 -0.000000768 16 6 -0.000000112 0.000000405 -0.000000238 17 6 -0.000000204 0.000001578 0.000000259 18 6 -0.000000043 -0.000001082 -0.000000785 19 6 -0.000000204 0.000000781 -0.000000244 20 6 -0.000000322 0.000001988 0.000000157 21 6 0.000000397 -0.000000299 0.000001812 22 6 0.000000055 -0.000001726 -0.000000830 23 6 -0.000000321 0.000001565 -0.000000026 24 6 0.000000098 -0.000000931 -0.000000531 25 6 0.000000487 0.000000261 0.000002254 26 6 0.000000104 -0.000001586 -0.000000665 27 6 -0.000000048 -0.000000219 -0.000000305 28 6 0.000000111 -0.000001473 -0.000000493 29 6 0.000000003 -0.000000124 -0.000000141 30 6 0.000000076 -0.000000746 -0.000000246 31 6 0.000000137 -0.000000604 -0.000000084 32 1 -0.000000202 -0.000000322 -0.000001025 33 1 0.000000301 -0.000000639 0.000000630 34 1 0.000000243 -0.000000836 0.000000354 35 1 -0.000000508 0.000000993 -0.000001069 36 1 -0.000000553 0.000001082 -0.000001336 37 1 -0.000000610 0.000000449 -0.000001912 38 1 0.000000090 0.000000864 0.000000903 39 1 -0.000000251 0.000001873 0.000000360 40 1 -0.000000196 0.000000467 -0.000000416 41 1 -0.000000401 0.000002617 0.000000321 42 1 0.000000596 -0.000000743 0.000001459 43 1 0.000000167 -0.000002326 -0.000001009 44 1 0.000000613 0.000000981 0.000002849 45 1 0.000000155 -0.000002137 -0.000000883 46 1 -0.000000109 0.000000256 -0.000000202 47 1 0.000000214 -0.000001962 -0.000000594 48 1 -0.000000065 0.000000456 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002849 RMS 0.000000897 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 0.000000046 Search for a local minimum. Step number 198 out of a maximum of 288 All quantities 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= 3.23D-11 DEPred=-1.25D-11 R=-2.59D+00 Trust test=-2.59D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-3.12394009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 -0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 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0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.398253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595299 2.560094 2 9 0 -3.572667 -1.272263 1.666709 3 9 0 -6.950206 -1.307317 -1.571077 4 8 0 -0.926175 0.488298 -1.189488 5 7 0 -2.337249 2.045228 0.855975 6 7 0 1.552299 -0.731095 0.280551 7 7 0 -2.056194 2.825216 -0.211336 8 7 0 -3.813793 3.660733 0.926677 9 7 0 8.536343 1.812195 -1.368964 10 6 0 -1.598769 -0.113587 -0.111400 11 6 0 -0.842048 -1.436830 0.230526 12 6 0 -1.565813 0.843140 1.104100 13 6 0 -3.049142 -0.441381 -0.492669 14 6 0 -0.675950 -2.318590 -1.010151 15 6 0 0.497082 -1.198520 0.876663 16 6 0 -3.964458 -0.998947 0.401757 17 6 0 -3.519976 -0.193041 -1.784363 18 6 0 2.634597 -0.650793 1.128933 19 6 0 -5.275867 -1.299032 0.071118 20 6 0 -4.827797 -0.476983 -2.166573 21 6 0 -3.386777 2.555504 1.518558 22 6 0 2.388947 -1.078345 2.411132 23 6 0 -5.685239 -1.026157 -1.225830 24 6 0 3.909278 -0.131163 0.612458 25 6 0 -2.971912 3.777368 -0.126779 26 6 0 5.071599 -0.109646 1.399204 27 6 0 3.974885 0.359383 -0.700584 28 6 0 6.261741 0.388745 0.895851 29 6 0 5.160125 0.859844 -1.215763 30 6 0 6.313203 0.878167 -0.418291 31 6 0 7.538600 1.392803 -0.942211 32 1 0 -1.464039 -1.965965 0.958891 33 1 0 -0.528806 1.131598 1.293862 34 1 0 -1.974405 0.369029 1.996213 35 1 0 -0.042105 -1.822154 -1.746427 36 1 0 -1.646865 -2.529385 -1.465652 37 1 0 -0.212385 -3.269212 -0.733928 38 1 0 -1.187110 1.430093 -1.201672 39 1 0 -2.826934 0.228621 -2.503489 40 1 0 -5.949624 -1.729872 0.802055 41 1 0 -5.179904 -0.279685 -3.172798 42 1 0 -3.793319 2.101902 2.411761 43 1 0 3.058308 -1.114280 3.258707 44 1 0 -3.024286 4.579915 -0.849821 45 1 0 5.054316 -0.489598 2.415240 46 1 0 3.078631 0.343110 -1.310274 47 1 0 7.153819 0.399589 1.512879 48 1 0 5.198831 1.237903 -2.231894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439091 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076672 3.631707 6.197541 2.932419 0.000000 6 N 2.562273 5.336626 8.720846 3.129020 4.813280 7 N 5.930675 4.755637 6.548136 2.773970 1.351490 8 N 7.158650 4.994020 6.384151 4.783391 2.189757 9 N 9.352238 12.859134 15.798905 9.556368 11.101336 10 C 3.861741 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089658 6.369626 2.393665 3.840773 12 C 3.673143 2.969667 6.385352 2.407404 1.449722 13 C 5.018739 2.372205 4.138974 2.420093 2.916994 14 C 3.916892 4.080606 6.379937 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023243 4.307640 16 C 5.231482 1.352149 3.591915 3.738331 3.481541 17 C 6.260151 3.616268 3.612973 2.746980 3.657879 18 C 2.537916 6.261435 9.979455 4.399057 5.662357 19 C 6.538937 2.333992 2.345268 4.868624 4.520570 20 C 7.406451 4.111189 2.355565 4.136316 4.658345 21 C 5.961496 3.835141 6.096331 4.202549 1.341979 22 C 1.712089 6.011041 10.155304 5.138956 5.874704 23 C 7.499628 3.590308 1.341039 4.994355 4.997635 24 C 3.978994 7.641535 11.139100 5.197340 6.619295 25 C 7.073807 5.392243 6.615651 4.016513 2.090194 26 C 4.702538 8.726201 12.441092 6.559890 7.734961 27 C 4.976474 8.076627 11.085723 4.927073 6.716248 28 C 6.077493 10.003438 13.546878 7.484964 8.757177 29 C 6.294000 9.440137 12.307840 6.097687 7.868154 30 C 6.766619 10.329666 13.491600 7.290771 8.821344 31 C 8.191203 11.720466 14.751665 8.516555 10.059400 32 H 2.768308 2.329923 6.077218 3.305788 4.106429 33 H 3.272548 3.896493 7.442483 2.595912 2.072904 34 H 3.416593 2.314488 6.347779 3.355846 2.059476 35 H 4.387108 4.941331 6.929478 2.535734 5.195847 36 H 4.784286 3.885969 5.443343 3.114814 5.176260 37 H 3.821659 4.587195 7.067396 3.851741 5.940212 38 H 5.206637 4.606650 6.390864 0.977350 2.436210 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940887 2.570400 2.609880 5.841365 5.225279 41 H 8.361931 5.195118 2.599135 4.755788 5.451323 42 H 5.869977 3.462481 6.119779 4.877829 2.131624 43 H 2.446470 6.821235 11.114604 6.183106 6.698332 44 H 8.006792 6.393875 7.112845 4.610724 3.131517 45 H 4.433280 8.694694 12.675486 7.051002 7.968180 46 H 4.908833 7.464022 10.167079 4.009257 6.076314 47 H 6.775794 10.857083 14.537807 8.520385 9.655051 48 H 7.117699 9.921654 12.430362 6.258132 8.184082 6 7 8 9 10 6 N 0.000000 7 N 5.090238 0.000000 8 N 6.964235 2.254399 0.000000 9 N 7.613546 10.703651 12.696965 0.000000 10 C 3.234837 2.975868 4.497714 10.392814 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588743 2.428883 3.608839 10.445510 1.547208 13 C 4.674940 3.425749 4.407558 11.835116 1.535057 14 C 3.025086 5.385343 7.024931 10.102399 2.553700 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524586 4.317590 4.691573 12.934760 2.577534 17 C 5.502849 3.704990 4.720979 12.228997 2.548756 18 C 1.377523 5.990199 7.759633 6.865595 4.443917 19 C 6.854945 5.239800 5.241079 14.231329 3.867771 20 C 6.838027 4.733842 5.264703 13.582222 3.844791 21 C 6.060435 2.199030 1.324460 12.290284 3.602470 22 C 2.315154 6.471044 7.945845 7.773983 4.816202 23 C 7.398528 5.388158 5.486578 14.502763 4.332895 24 C 2.454675 6.708626 8.609473 5.395591 5.555434 25 C 6.400050 1.323738 1.353564 11.740735 4.126172 26 C 3.744737 7.874814 9.663811 4.833288 6.839280 27 C 2.832083 6.534035 8.614546 4.833662 5.624630 28 C 4.879701 8.737865 10.593547 3.511325 7.940687 29 C 4.217398 7.546311 9.641899 3.511309 6.917357 30 C 5.073885 8.595384 10.588090 2.592014 7.979790 31 C 6.468531 9.728620 11.726597 1.163399 9.297901 32 H 3.329166 4.967444 6.097714 10.940797 2.143590 33 H 2.971097 2.732559 4.162029 9.472633 2.161034 34 H 4.073255 3.303456 3.919512 11.130272 2.194551 35 H 2.800209 5.292552 7.171692 9.324201 2.831204 36 H 4.064201 5.514764 6.981144 11.070519 2.769908 37 H 3.253508 6.388646 7.984478 10.137268 3.502509 38 H 3.791052 1.918969 4.050319 9.732396 1.934193 39 H 5.277273 3.548283 4.951699 11.529046 2.710643 40 H 7.586064 6.077383 5.799648 15.069930 4.730403 41 H 7.579707 5.307376 5.847979 13.991612 4.714263 42 H 6.414324 3.228223 2.153102 12.899549 4.011332 43 H 3.359212 7.329322 8.687052 7.745222 5.835012 44 H 7.101387 2.103291 2.150387 11.898652 4.960477 45 H 4.108448 8.273225 9.903758 5.634089 7.126628 46 H 2.452413 5.808178 7.969697 5.652281 4.850148 47 H 5.845862 9.678890 11.457190 3.494545 8.916805 48 H 4.846290 7.696596 9.852617 3.494774 7.247784 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814345 4.491182 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686861 6.175455 21 C 4.906465 2.533748 3.624962 6.123704 5.439586 22 C 3.914446 4.587000 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582795 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235290 6.573621 6.148193 26 C 6.172394 6.711940 8.344799 6.612015 4.731268 27 C 5.224576 5.847243 7.072582 5.375653 4.124305 28 C 7.364727 7.843498 9.450378 7.687267 5.979220 29 C 6.587302 7.114793 8.343148 6.648646 5.509907 30 C 7.548364 8.024824 9.455171 7.708295 6.310055 31 C 8.922858 9.347720 10.754841 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579913 34 H 2.767852 1.089768 2.829551 4.236449 3.133504 35 H 2.167193 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012734 1.093103 2.717557 38 H 3.223275 2.409256 2.733544 3.788217 3.750411 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607344 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931640 6.400641 5.626442 43 H 4.948403 5.464094 7.199067 5.798120 3.498729 44 H 6.490803 4.461887 5.034043 7.289016 6.983631 45 H 6.359036 6.879055 8.609547 6.922028 4.861910 46 H 4.573180 5.258335 6.231654 4.612114 3.718025 47 H 8.303659 8.740470 10.432156 8.663686 6.875381 48 H 7.050527 7.552821 8.594996 6.975267 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299015 6.832943 4.530033 4.985249 22 C 6.664057 7.300775 1.373746 8.017091 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806561 1.470228 9.274905 9.174916 25 C 4.906902 4.337293 7.253852 5.578281 5.069968 26 C 9.134336 9.162817 2.510949 10.499929 10.528426 27 C 8.129785 7.592937 2.482733 9.429862 8.963027 28 C 10.331746 10.158938 3.780363 11.689533 11.537148 29 C 9.451428 8.762193 3.762700 10.734372 10.121745 30 C 10.479807 9.985242 4.273612 11.801960 11.358468 31 C 11.825696 11.203403 5.702208 13.133293 12.566740 32 H 2.738178 3.859479 4.307831 3.970262 4.827055 33 H 4.139901 4.491908 3.634726 5.471532 5.748345 34 H 2.893780 4.122799 4.799491 4.169901 5.117262 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011416 5.347139 4.128570 3.849932 37 H 4.530115 4.637500 4.293213 5.492592 5.581312 38 H 4.023044 2.901096 4.936319 5.077997 4.221679 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699279 4.790504 7.109225 4.386674 5.355551 43 H 7.582527 8.339967 2.220425 8.924872 9.593251 44 H 5.794314 4.888782 7.956050 6.362372 5.527993 45 H 9.254828 9.552126 2.745107 10.623690 10.892628 46 H 7.371382 6.637306 2.671093 8.625689 7.994836 47 H 11.260843 11.187176 4.655543 12.627790 12.564468 48 H 9.793135 8.846778 4.630079 11.020854 10.172432 21 22 23 24 25 21 C 0.000000 22 C 6.881900 0.000000 23 C 5.063881 8.855659 0.000000 24 C 7.827619 2.538461 9.809948 0.000000 25 C 2.090980 7.665361 5.625292 7.948198 0.000000 26 C 8.869127 3.026384 11.110372 1.403718 9.062868 27 C 7.996350 3.776909 9.773107 1.403218 7.763367 28 C 9.908407 4.409871 12.216130 2.425840 9.888826 29 C 9.132432 4.958868 11.008134 2.426748 8.707919 30 C 10.032670 5.218559 12.175434 2.803578 9.731583 31 C 11.259269 6.623474 13.446254 4.232192 10.808420 32 H 4.945082 4.212170 4.845078 5.688501 6.036410 33 H 3.200938 3.826934 6.131359 4.664275 3.871316 34 H 2.646437 4.615830 5.108659 6.064873 4.137498 35 H 6.403972 4.873249 5.722727 4.902776 6.523931 36 H 6.147268 5.781242 4.315748 6.398495 6.582057 37 H 7.005554 4.632303 5.935099 5.352402 7.591964 38 H 3.674879 5.668580 5.125126 5.630431 3.138569 39 H 4.680243 7.284715 3.372950 7.430687 4.273567 40 H 5.044403 8.517358 2.162736 9.989482 6.329233 41 H 5.767359 9.439579 2.145524 9.847002 5.532915 42 H 1.081130 6.952293 5.157148 8.219128 3.150568 43 H 7.618042 1.080610 9.826925 2.948441 8.470731 44 H 3.136696 8.482500 6.216921 8.509219 1.081487 45 H 9.018245 2.729621 11.352680 2.165551 9.438707 46 H 7.395842 4.042902 8.870594 2.147512 7.057185 47 H 10.758818 5.069038 13.205101 3.408739 10.799458 48 H 9.461217 5.900690 11.162487 3.409931 8.811437 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737275 4.985716 6.842643 6.223824 7.057533 34 H 7.087434 6.531988 8.309349 7.839592 8.647167 35 H 6.243208 4.689254 7.183883 5.876896 7.031757 36 H 7.694173 6.366662 8.754327 7.608182 8.721872 37 H 6.515642 5.540853 7.612565 6.793021 7.738454 38 H 6.950309 5.295631 7.808290 6.372815 7.561283 39 H 8.816590 7.037919 9.704904 8.114788 9.397450 40 H 11.155675 10.252746 12.394143 11.584676 12.596350 41 H 11.226105 9.504232 12.161906 10.585117 11.875160 42 H 9.192551 8.547986 10.311989 9.739907 10.566385 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622549 8.174568 10.336516 8.997634 10.053748 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252963 0.000000 34 H 10.008982 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526875 1.776025 37 H 9.047405 2.476030 4.855840 4.878031 1.774296 38 H 8.729646 4.034592 2.598105 3.460080 3.490688 39 H 10.546905 4.319927 4.529529 4.581903 3.540352 40 H 13.954417 4.494531 6.149403 4.651211 6.434443 41 H 13.020487 5.807069 6.601173 6.116759 5.550741 42 H 11.839102 4.907537 3.584444 2.546365 6.838153 43 H 6.633717 5.144526 4.666044 5.396507 5.930009 44 H 11.033620 6.968096 4.765888 5.189771 7.119255 45 H 4.581221 6.840290 5.920896 7.093359 6.713321 46 H 4.596591 5.578242 4.518498 6.038766 3.823295 47 H 2.676191 8.953783 7.720526 9.141062 8.206128 48 H 2.676153 8.052311 6.726669 8.371806 6.088270 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929042 6.135530 6.056553 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410180 7.181038 4.505613 5.348155 4.682231 43 H 6.816212 5.593058 6.662761 8.345200 9.357186 44 H 7.267646 8.338406 3.663386 4.659112 7.148406 45 H 8.007989 6.736591 7.464761 9.317931 11.190502 46 H 5.532240 4.920552 4.403393 6.025990 9.500977 47 H 9.741795 8.530486 8.831864 10.759919 13.294363 48 H 7.851315 7.199948 6.471363 8.093535 11.928980 41 42 43 44 45 41 H 0.000000 42 H 6.227509 0.000000 43 H 10.484700 7.616163 0.000000 44 H 5.801606 4.167719 9.289877 0.000000 45 H 11.662311 9.219356 2.255153 10.080893 0.000000 46 H 8.488832 8.010654 4.795830 7.443663 4.298394 47 H 13.211272 11.115110 4.702438 11.253945 2.452105 48 H 10.531216 10.157203 6.345180 8.983252 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743430 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710421490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3405 1520. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2391. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2025 888. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001550 -0.000000997 2 9 -0.000000052 -0.000000406 -0.000000421 3 9 -0.000000386 0.000001971 -0.000000069 4 8 0.000000018 0.000000743 0.000000264 5 7 0.000000676 -0.000000296 0.000001400 6 7 -0.000000075 -0.000000362 -0.000000608 7 7 0.000000052 0.000000340 0.000001910 8 7 0.000000564 0.000000183 0.000002054 9 7 0.000000144 -0.000000520 0.000000049 10 6 0.000000044 0.000000250 0.000000045 11 6 -0.000000237 -0.000000005 -0.000000804 12 6 0.000000185 -0.000000273 0.000000678 13 6 -0.000000148 0.000000710 0.000000011 14 6 -0.000000512 0.000000702 -0.000001316 15 6 -0.000000152 -0.000000550 -0.000000842 16 6 -0.000000142 0.000000370 -0.000000177 17 6 -0.000000272 0.000001548 0.000000143 18 6 0.000000051 -0.000001019 -0.000000650 19 6 -0.000000217 0.000000775 -0.000000236 20 6 -0.000000323 0.000001984 0.000000203 21 6 0.000000698 -0.000000394 0.000001688 22 6 0.000000090 -0.000001767 -0.000001044 23 6 -0.000000296 0.000001600 -0.000000057 24 6 -0.000000045 -0.000000983 -0.000000587 25 6 0.000000616 0.000000834 0.000002567 26 6 0.000000125 -0.000001585 -0.000000676 27 6 -0.000000026 -0.000000216 -0.000000258 28 6 0.000000168 -0.000001497 -0.000000525 29 6 -0.000000041 -0.000000090 -0.000000113 30 6 0.000000066 -0.000000740 -0.000000225 31 6 0.000000073 -0.000000656 -0.000000074 32 1 -0.000000241 -0.000000318 -0.000001031 33 1 0.000000293 -0.000000676 0.000000648 34 1 0.000000263 -0.000000828 0.000000361 35 1 -0.000000464 0.000001013 -0.000001132 36 1 -0.000000581 0.000001103 -0.000001325 37 1 -0.000000597 0.000000455 -0.000001899 38 1 0.000000061 0.000000880 0.000000848 39 1 -0.000000251 0.000001859 0.000000379 40 1 -0.000000206 0.000000466 -0.000000413 41 1 -0.000000401 0.000002611 0.000000339 42 1 0.000000535 -0.000000834 0.000001629 43 1 0.000000152 -0.000002342 -0.000001043 44 1 0.000000592 0.000000924 0.000002899 45 1 0.000000176 -0.000002189 -0.000000884 46 1 -0.000000098 0.000000285 -0.000000191 47 1 0.000000200 -0.000001986 -0.000000610 48 1 -0.000000062 0.000000479 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002899 RMS 0.000000899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000051 Search for a local minimum. Step number 199 out of a maximum of 288 All quantities 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= 4.55D-13 DEPred=-1.40D-11 R=-3.25D-02 Trust test=-3.25D-02 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-3.82950162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 -0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 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2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 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D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.725903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595308 2.560101 2 9 0 -3.572669 -1.272251 1.666719 3 9 0 -6.950208 -1.307325 -1.571067 4 8 0 -0.926173 0.488280 -1.189494 5 7 0 -2.337239 2.045235 0.855955 6 7 0 1.552295 -0.731093 0.280559 7 7 0 -2.056175 2.825216 -0.211359 8 7 0 -3.813779 3.660746 0.926637 9 7 0 8.536328 1.812228 -1.368954 10 6 0 -1.598768 -0.113592 -0.111401 11 6 0 -0.842051 -1.436833 0.230537 12 6 0 -1.565810 0.843145 1.104092 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675955 -2.318604 -1.010132 15 6 0 0.497080 -1.198521 0.876672 16 6 0 -3.964459 -0.998944 0.401764 17 6 0 -3.519976 -0.193057 -1.784362 18 6 0 2.634596 -0.650797 1.128937 19 6 0 -5.275869 -1.299030 0.071129 20 6 0 -4.827798 -0.476999 -2.166570 21 6 0 -3.386771 2.555519 1.518528 22 6 0 2.388951 -1.078355 2.411135 23 6 0 -5.685241 -1.026165 -1.225821 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971889 3.777373 -0.126813 26 6 0 5.071616 -0.109717 1.399180 27 6 0 3.974860 0.359460 -0.700553 28 6 0 6.261755 0.388684 0.895828 29 6 0 5.160096 0.859929 -1.215730 30 6 0 6.313194 0.878183 -0.418285 31 6 0 7.538588 1.392829 -0.942204 32 1 0 -1.464043 -1.965962 0.958906 33 1 0 -0.528801 1.131600 1.293853 34 1 0 -1.974405 0.369043 1.996208 35 1 0 -0.042109 -1.822175 -1.746413 36 1 0 -1.646870 -2.529401 -1.465632 37 1 0 -0.212391 -3.269225 -0.733902 38 1 0 -1.187103 1.430077 -1.201686 39 1 0 -2.826933 0.228598 -2.503492 40 1 0 -5.949626 -1.729862 0.802069 41 1 0 -5.179905 -0.279709 -3.172796 42 1 0 -3.793321 2.101923 2.411730 43 1 0 3.058313 -1.114289 3.258708 44 1 0 -3.024255 4.579916 -0.849860 45 1 0 5.054351 -0.489734 2.415192 46 1 0 3.078591 0.343240 -1.310223 47 1 0 7.153848 0.399472 1.512835 48 1 0 5.198785 1.238049 -2.231840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610431 4.273331 6.297522 0.000000 5 N 5.076688 3.631713 6.197546 2.932419 0.000000 6 N 2.562273 5.336623 8.720844 3.129014 4.813269 7 N 5.930688 4.755645 6.548149 2.773972 1.351490 8 N 7.158669 4.994027 6.384155 4.783389 2.189758 9 N 9.352237 12.859126 15.798900 9.556358 11.101306 10 C 3.861748 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673158 2.969668 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916886 4.080605 6.379936 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307639 16 C 5.231487 1.352149 3.591915 3.738332 3.481546 17 C 6.260156 3.616268 3.612973 2.746981 3.657881 18 C 2.537916 6.261434 9.979455 4.399057 5.662355 19 C 6.538941 2.333991 2.345268 4.868624 4.520576 20 C 7.406455 4.111189 2.355565 4.136317 4.658348 21 C 5.961516 3.835146 6.096330 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138961 5.874715 23 C 7.499631 3.590307 1.341039 4.994356 4.997640 24 C 3.978994 7.641532 11.139098 5.197336 6.619285 25 C 7.073822 5.392253 6.615666 4.016513 2.090195 26 C 4.702538 8.726209 12.441096 6.559901 7.734988 27 C 4.976473 8.076611 11.085715 4.927046 6.716186 28 C 6.077493 10.003443 13.546880 7.484971 8.757195 29 C 6.293999 9.440121 12.307832 6.097662 7.868092 30 C 6.766618 10.329661 13.491596 7.290763 8.821320 31 C 8.191202 11.720459 14.751661 8.516545 10.059373 32 H 2.768307 2.329922 6.077217 3.305787 4.106430 33 H 3.272563 3.896493 7.442484 2.595915 2.072904 34 H 3.416611 2.314488 6.347777 3.355846 2.059477 35 H 4.387103 4.941330 6.929477 2.535731 5.195846 36 H 4.784281 3.885968 5.443342 3.114813 5.176261 37 H 3.821646 4.587194 7.067395 3.851739 5.940212 38 H 5.206646 4.606652 6.390867 0.977350 2.436211 39 H 6.469808 4.494366 4.497763 2.325277 3.850436 40 H 6.940890 2.570399 2.609880 5.841366 5.225285 41 H 8.361935 5.195118 2.599135 4.755789 5.451326 42 H 5.870000 3.462482 6.119769 4.877827 2.131624 43 H 2.446471 6.821239 11.114607 6.183111 6.698344 44 H 8.006806 6.393886 7.112865 4.610725 3.131518 45 H 4.433281 8.694712 12.675494 7.051024 7.968243 46 H 4.908832 7.463996 10.167064 4.009208 6.076210 47 H 6.775795 10.857094 14.537812 8.520400 9.655090 48 H 7.117698 9.921632 12.430349 6.258095 8.183991 6 7 8 9 10 6 N 0.000000 7 N 5.090223 0.000000 8 N 6.964224 2.254399 0.000000 9 N 7.613547 10.703612 12.696925 0.000000 10 C 3.234832 2.975871 4.497713 10.392805 0.000000 11 C 2.496691 4.453587 5.941467 10.053296 1.562212 12 C 3.588734 2.428883 3.608840 10.445491 1.547209 13 C 4.674937 3.425757 4.407559 11.835109 1.535057 14 C 3.025091 5.385344 7.024930 10.102410 2.553699 15 C 1.298968 4.888086 6.496036 8.873385 2.558503 16 C 5.524583 4.317600 4.691578 12.934753 2.577534 17 C 5.502846 3.705000 4.720978 12.228991 2.548756 18 C 1.377523 5.990192 7.759631 6.865595 4.443917 19 C 6.854943 5.239812 5.241085 14.231323 3.867771 20 C 6.838025 4.733853 5.264702 13.582217 3.844791 21 C 6.060426 2.199029 1.324461 12.290254 3.602468 22 C 2.315154 6.471050 7.945858 7.773982 4.816207 23 C 7.398525 5.388171 5.486581 14.502758 4.332896 24 C 2.454675 6.708610 8.609462 5.395591 5.555431 25 C 6.400036 1.323738 1.353564 11.740690 4.126174 26 C 3.744735 7.874838 9.663846 4.833288 6.839290 27 C 2.832086 6.533962 8.614473 4.833662 5.624607 28 C 4.879700 8.737878 10.593570 3.511325 7.940693 29 C 4.217400 7.546237 9.641823 3.511309 6.917336 30 C 5.073885 8.595353 10.588062 2.592014 7.979783 31 C 6.468531 9.728584 11.726562 1.163399 9.297893 32 H 3.329167 4.967446 6.097716 10.940799 2.143590 33 H 2.971086 2.732557 4.162031 9.472612 2.161034 34 H 4.073250 3.303456 3.919513 11.130257 2.194551 35 H 2.800214 5.292552 7.171688 9.324213 2.831203 36 H 4.064204 5.514767 6.981143 11.070530 2.769907 37 H 3.253516 6.388646 7.984477 10.137285 3.502508 38 H 3.791043 1.918971 4.050317 9.732376 1.934194 39 H 5.277271 3.548291 4.951695 11.529040 2.710643 40 H 7.586062 6.077395 5.799656 15.069924 4.730404 41 H 7.579705 5.307387 5.847977 13.991608 4.714264 42 H 6.414318 3.228223 2.153102 12.899525 4.011329 43 H 3.359212 7.329329 8.687069 7.745219 5.835018 44 H 7.101371 2.103291 2.150387 11.898599 4.960479 45 H 4.108443 8.273285 9.903838 5.634089 7.126650 46 H 2.452418 5.808057 7.969576 5.652281 4.850108 47 H 5.845860 9.678926 11.457241 3.494545 8.916819 48 H 4.846293 7.696486 9.852500 3.494774 7.247753 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438822 4.406865 2.451882 4.834032 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439586 22 C 3.914446 4.587010 6.197632 4.757829 2.438891 23 C 5.074063 5.088470 2.797945 5.177825 6.532326 24 C 4.942240 5.582789 7.052454 5.333108 3.584987 25 C 5.643745 3.478775 4.235298 6.573622 6.148191 26 C 6.172392 6.711963 8.344807 6.612000 4.731267 27 C 5.224580 5.847198 7.072566 5.375681 4.124306 28 C 7.364726 7.843512 9.450383 7.687256 5.979219 29 C 6.587304 7.114751 8.343132 6.648672 5.509908 30 C 7.548364 8.024809 9.455165 7.708303 6.310055 31 C 8.922859 9.347703 10.754835 9.014325 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579910 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703355 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733547 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147799 5.092094 3.427727 5.607343 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873368 3.931633 6.400638 5.626444 43 H 4.948404 5.464105 7.199071 5.798115 3.498729 44 H 6.490804 4.461888 5.034053 7.289017 6.983628 45 H 6.359030 6.879105 8.609563 6.921995 4.861907 46 H 4.573186 5.258258 6.231625 4.612166 3.718028 47 H 8.303656 8.740501 10.432166 8.663666 6.875379 48 H 7.050532 7.552758 8.594972 6.975308 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299011 6.832943 4.530033 4.985245 22 C 6.664060 7.300778 1.373746 8.017094 8.567291 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274903 9.174914 25 C 4.906913 4.337302 7.253846 5.578294 5.069979 26 C 9.134343 9.162824 2.510949 10.499935 10.528431 27 C 8.129770 7.592924 2.482733 9.429850 8.963016 28 C 10.331751 10.158942 3.780362 11.689537 11.537152 29 C 9.451414 8.762179 3.762700 10.734360 10.121734 30 C 10.479802 9.985237 4.273612 11.801956 11.358465 31 C 11.825689 11.203397 5.702207 13.133288 12.566735 32 H 2.738177 3.859478 4.307831 3.970260 4.827055 33 H 4.139902 4.491910 3.634724 5.471532 5.748346 34 H 2.893779 4.122797 4.799493 4.169899 5.117260 35 H 4.547220 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011414 5.347139 4.128568 3.849931 37 H 4.530113 4.637499 4.293212 5.492591 5.581312 38 H 4.023047 2.901099 4.936317 5.078000 4.221682 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699274 4.790495 7.109229 4.386667 5.355540 43 H 7.582531 8.339972 2.220425 8.924875 9.593254 44 H 5.794327 4.888794 7.956041 6.362388 5.528009 45 H 9.254843 9.552139 2.745106 10.623702 10.892638 46 H 7.371358 6.637282 2.671093 8.625670 7.994817 47 H 11.260853 11.187186 4.655543 12.627798 12.564476 48 H 9.793113 8.846757 4.630079 11.020836 10.172415 21 22 23 24 25 21 C 0.000000 22 C 6.881915 0.000000 23 C 5.063879 8.855662 0.000000 24 C 7.827611 2.538461 9.809946 0.000000 25 C 2.090980 7.665369 5.625306 7.948182 0.000000 26 C 8.869162 3.026385 11.110377 1.403718 9.062897 27 C 7.996287 3.776907 9.773097 1.403218 7.763288 28 C 9.908430 4.409872 12.216133 2.425840 9.888842 29 C 9.132367 4.958865 11.008124 2.426748 8.707836 30 C 10.032648 5.218557 12.175430 2.803577 9.731548 31 C 11.259242 6.623473 13.446249 4.232192 10.808379 32 H 4.945083 4.212170 4.845076 5.688502 6.036413 33 H 3.200940 3.826943 6.131360 4.664266 3.871316 34 H 2.646438 4.615843 5.108657 6.064870 4.137499 35 H 6.403969 4.873246 5.722726 4.902779 6.523930 36 H 6.147266 5.781237 4.315746 6.398497 6.582060 37 H 7.005553 4.632294 5.935098 5.352407 7.591965 38 H 3.674877 5.668586 5.125129 5.630423 3.138569 39 H 4.680237 7.284719 3.372950 7.430685 4.273572 40 H 5.044406 8.517360 2.162736 9.989480 6.329247 41 H 5.767354 9.439581 2.145524 9.847001 5.532926 42 H 1.081130 6.952312 5.157138 8.219124 3.150568 43 H 7.618060 1.080610 9.826928 2.948439 8.470741 44 H 3.136696 8.482506 6.216939 8.509200 1.081487 45 H 9.018321 2.729624 11.352690 2.165551 9.438777 46 H 7.395736 4.042899 8.870577 2.147512 7.057056 47 H 10.758867 5.069039 13.205108 3.408739 10.799501 48 H 9.461119 5.900688 11.162471 3.409931 8.811313 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522893 8.394714 33 H 5.737302 4.985662 6.842661 6.223775 7.057516 34 H 7.087458 6.531950 8.309366 7.839556 8.647156 35 H 6.243192 4.689285 7.183873 5.876925 7.031766 36 H 7.694159 6.366688 8.754317 7.608207 8.721880 37 H 6.515617 5.540897 7.612548 6.793063 7.738467 38 H 6.950326 5.295585 7.808300 6.372770 7.561267 39 H 8.816597 7.037905 9.704909 8.114774 9.397445 40 H 11.155679 10.252735 12.394146 11.584665 12.596345 41 H 11.226110 9.504222 12.161909 10.585108 11.875157 42 H 9.192590 8.547931 10.312017 9.739851 10.566369 43 H 2.918972 4.322933 4.254899 5.323123 5.299478 44 H 9.622576 8.174482 10.336529 8.997542 10.053708 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375617 3.252961 0.000000 34 H 10.008968 2.605516 1.778922 0.000000 35 H 8.273449 3.059628 4.266717 4.747886 0.000000 36 H 10.001525 2.495851 4.718873 4.526875 1.776026 37 H 9.047420 2.476030 4.855838 4.878031 1.774296 38 H 8.729628 4.034592 2.598108 3.460081 3.490685 39 H 10.546899 4.319926 4.529531 4.581902 3.540351 40 H 13.954412 4.494530 6.149403 4.651210 6.434442 41 H 13.020483 5.807068 6.601175 6.116757 5.550740 42 H 11.839081 4.907537 3.584447 2.546367 6.838150 43 H 6.633714 5.144525 4.666055 5.396521 5.930005 44 H 11.033572 6.968099 4.765887 5.189772 7.119254 45 H 4.581221 6.840283 5.920955 7.093409 6.713290 46 H 4.596591 5.578250 4.518407 6.038702 3.823356 47 H 2.676191 8.953779 7.720561 9.141093 8.206108 48 H 2.676153 8.052318 6.726596 8.371752 6.088315 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174313 4.711905 2.413979 0.000000 40 H 4.929040 6.135528 6.056556 4.951112 0.000000 41 H 4.523036 6.289801 4.769812 2.498563 4.300578 42 H 6.410175 7.181036 4.505610 5.348145 4.682226 43 H 6.816208 5.593049 6.662768 8.345204 9.357189 44 H 7.267651 8.338407 3.663386 4.659120 7.148424 45 H 8.007959 6.736537 7.464799 9.317945 11.190513 46 H 5.532287 4.920631 4.403310 6.025964 9.500959 47 H 9.741776 8.530454 8.831887 10.759929 13.294370 48 H 7.851354 7.200012 6.471295 8.093512 11.928964 41 42 43 44 45 41 H 0.000000 42 H 6.227497 0.000000 43 H 10.484704 7.616185 0.000000 44 H 5.801622 4.167719 9.289884 0.000000 45 H 11.662320 9.219435 2.255161 10.080962 0.000000 46 H 8.488816 8.010560 4.795824 7.443527 4.298394 47 H 13.211279 11.115163 4.702441 11.253987 2.452106 48 H 10.531201 10.157115 6.345174 8.983114 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710971442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000001 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2769 2527. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 3.67D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000039 -0.000001609 -0.000001121 2 9 -0.000000023 -0.000000386 -0.000000385 3 9 -0.000000386 0.000001982 -0.000000062 4 8 -0.000000176 0.000000913 0.000000371 5 7 0.000000077 0.000000067 0.000001287 6 7 -0.000000124 -0.000000441 -0.000000688 7 7 0.000000789 0.000000546 0.000001606 8 7 0.000000738 -0.000000070 0.000002852 9 7 0.000000086 -0.000000572 0.000000067 10 6 -0.000000147 0.000000384 0.000000043 11 6 -0.000000190 0.000000003 -0.000000783 12 6 0.000000282 -0.000000508 0.000000477 13 6 -0.000000121 0.000000809 0.000000007 14 6 -0.000000455 0.000000656 -0.000001313 15 6 -0.000000066 -0.000000612 -0.000000755 16 6 -0.000000124 0.000000402 -0.000000248 17 6 -0.000000205 0.000001585 0.000000265 18 6 -0.000000048 -0.000001093 -0.000000787 19 6 -0.000000208 0.000000783 -0.000000249 20 6 -0.000000326 0.000001985 0.000000157 21 6 0.000000370 -0.000000276 0.000001836 22 6 0.000000056 -0.000001719 -0.000000819 23 6 -0.000000320 0.000001562 -0.000000025 24 6 0.000000106 -0.000000927 -0.000000522 25 6 0.000000492 0.000000194 0.000002238 26 6 0.000000098 -0.000001587 -0.000000663 27 6 -0.000000049 -0.000000220 -0.000000308 28 6 0.000000106 -0.000001472 -0.000000488 29 6 0.000000008 -0.000000126 -0.000000145 30 6 0.000000075 -0.000000745 -0.000000251 31 6 0.000000142 -0.000000600 -0.000000084 32 1 -0.000000194 -0.000000321 -0.000001027 33 1 0.000000300 -0.000000632 0.000000626 34 1 0.000000243 -0.000000837 0.000000354 35 1 -0.000000512 0.000000992 -0.000001062 36 1 -0.000000551 0.000001080 -0.000001337 37 1 -0.000000611 0.000000448 -0.000001914 38 1 0.000000093 0.000000856 0.000000917 39 1 -0.000000247 0.000001877 0.000000356 40 1 -0.000000194 0.000000467 -0.000000416 41 1 -0.000000398 0.000002617 0.000000322 42 1 0.000000601 -0.000000734 0.000001444 43 1 0.000000163 -0.000002324 -0.000001011 44 1 0.000000614 0.000000989 0.000002841 45 1 0.000000154 -0.000002132 -0.000000885 46 1 -0.000000111 0.000000253 -0.000000205 47 1 0.000000216 -0.000001960 -0.000000592 48 1 -0.000000064 0.000000453 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002852 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000057 Search for a local minimum. Step number 200 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -2.09D-11 DEPred=-1.73D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-4.71294649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 -0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00001 0.00001 3.12069 D3 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D4 3.13416 -0.00000 0.00000 0.00001 0.00001 3.13417 D5 -2.80321 0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 -0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 -0.00000 0.00000 -0.00000 -0.00000 3.11056 D9 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 0.00000 0.00000 0.00000 0.00000 -0.98616 D11 1.10083 0.00000 0.00000 0.00000 0.00000 1.10084 D12 -3.12433 0.00000 0.00000 0.00000 0.00000 -3.12433 D13 2.11781 0.00000 0.00000 0.00001 0.00001 2.11782 D14 -2.07838 0.00000 0.00000 0.00001 0.00001 -2.07837 D15 -0.02036 0.00000 0.00000 0.00001 0.00001 -0.02035 D16 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D17 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D18 -3.11162 -0.00000 0.00000 -0.00000 -0.00000 -3.11163 D19 0.03714 0.00000 0.00000 -0.00000 -0.00000 0.03714 D20 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D21 -3.11986 -0.00000 0.00000 -0.00001 -0.00001 -3.11987 D22 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D23 -3.13388 0.00000 0.00000 -0.00000 -0.00000 -3.13389 D24 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D25 -3.14078 -0.00000 0.00000 0.00000 0.00000 -3.14078 D26 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D27 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D29 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D30 -0.92512 -0.00000 0.00000 -0.00000 -0.00000 -0.92512 D31 1.24543 -0.00000 0.00000 -0.00000 -0.00000 1.24543 D32 -2.98993 -0.00000 0.00000 -0.00000 -0.00000 -2.98993 D33 -2.99522 0.00000 0.00000 0.00000 0.00000 -2.99522 D34 -0.82468 0.00000 0.00000 0.00000 0.00000 -0.82468 D35 1.22314 -0.00000 0.00000 -0.00000 -0.00000 1.22314 D36 1.17134 0.00000 0.00000 -0.00000 -0.00000 1.17134 D37 -2.94130 0.00000 0.00000 0.00000 0.00000 -2.94130 D38 -0.89348 -0.00000 0.00000 -0.00000 -0.00000 -0.89348 D39 1.15900 -0.00000 0.00000 0.00000 0.00000 1.15900 D40 -0.92547 -0.00000 0.00000 0.00000 0.00000 -0.92547 D41 -3.02598 -0.00000 0.00000 0.00000 0.00000 -3.02598 D42 -3.07282 0.00000 0.00000 0.00000 0.00000 -3.07281 D43 1.12590 0.00000 0.00000 0.00000 0.00000 1.12590 D44 -0.97461 0.00000 0.00000 0.00000 0.00000 -0.97461 D45 -0.96650 0.00000 0.00000 0.00000 0.00000 -0.96650 D46 -3.05097 0.00000 0.00000 0.00000 0.00000 -3.05097 D47 1.13171 0.00000 0.00000 0.00000 0.00000 1.13171 D48 -3.09828 0.00000 0.00000 0.00000 0.00000 -3.09827 D49 0.04798 0.00000 0.00000 0.00000 0.00000 0.04798 D50 1.12400 -0.00000 0.00000 0.00000 0.00000 1.12400 D51 -2.01293 -0.00000 0.00000 0.00000 0.00000 -2.01293 D52 -0.98887 -0.00000 0.00000 0.00000 0.00000 -0.98887 D53 2.15738 -0.00000 0.00000 0.00000 0.00000 2.15738 D54 1.12337 -0.00000 0.00000 0.00000 0.00000 1.12337 D55 -0.97954 -0.00000 0.00000 0.00000 0.00000 -0.97954 D56 -3.06759 -0.00000 0.00000 0.00000 0.00000 -3.06759 D57 -1.07617 0.00000 0.00000 0.00000 0.00000 -1.07617 D58 3.10410 0.00000 0.00000 0.00000 0.00000 3.10410 D59 1.01605 0.00000 0.00000 0.00000 0.00000 1.01605 D60 -3.12209 0.00000 0.00000 0.00000 0.00000 -3.12209 D61 1.05818 0.00000 0.00000 0.00000 0.00000 1.05818 D62 -1.02986 0.00000 0.00000 0.00000 0.00000 -1.02986 D63 1.92777 -0.00000 0.00000 -0.00002 -0.00002 1.92775 D64 -1.24531 -0.00000 0.00000 -0.00001 -0.00001 -1.24532 D65 -2.17287 -0.00000 0.00000 -0.00002 -0.00002 -2.17289 D66 0.93724 0.00000 0.00000 -0.00001 -0.00001 0.93723 D67 -0.10992 -0.00000 0.00000 -0.00002 -0.00002 -0.10993 D68 3.00019 -0.00000 0.00000 -0.00001 -0.00001 3.00018 D69 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D70 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D71 3.13491 0.00000 0.00000 0.00000 0.00000 3.13491 D72 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D73 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D74 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D75 0.00433 -0.00000 0.00000 -0.00000 -0.00000 0.00433 D76 -3.12887 -0.00000 0.00000 -0.00000 -0.00000 -3.12887 D77 -3.13788 -0.00000 0.00000 -0.00000 -0.00000 -3.13788 D78 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D79 0.00206 -0.00000 0.00000 0.00000 0.00000 0.00206 D80 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D81 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D82 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D83 3.13217 0.00000 0.00000 0.00000 0.00000 3.13217 D84 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D85 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D86 -3.13713 0.00000 0.00000 -0.00001 -0.00001 -3.13714 D87 3.13896 0.00000 0.00000 0.00000 0.00000 3.13897 D88 0.00103 -0.00000 0.00000 -0.00001 -0.00001 0.00102 D89 -3.06414 -0.00000 0.00000 -0.00006 -0.00006 -3.06421 D90 0.07831 -0.00000 0.00000 -0.00006 -0.00006 0.07824 D91 0.08102 -0.00000 0.00000 -0.00007 -0.00007 0.08095 D92 -3.05971 -0.00000 0.00000 -0.00007 -0.00007 -3.05978 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D95 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00235 0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D101 -3.13727 -0.00000 0.00000 -0.00000 -0.00000 -3.13727 D102 0.00980 -0.00000 0.00000 -0.00001 -0.00001 0.00979 D103 0.00348 0.00000 0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 0.00000 -0.00001 -0.00001 -3.13266 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14085 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 0.00000 0.00000 0.00001 0.00001 3.13437 D112 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.000046 0.000004 NO Predicted change in Energy=-2.048403D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595298 2.560094 2 9 0 -3.572667 -1.272264 1.666708 3 9 0 -6.950206 -1.307316 -1.571078 4 8 0 -0.926176 0.488299 -1.189487 5 7 0 -2.337250 2.045227 0.855976 6 7 0 1.552300 -0.731095 0.280551 7 7 0 -2.056196 2.825216 -0.211335 8 7 0 -3.813794 3.660732 0.926681 9 7 0 8.536344 1.812192 -1.368964 10 6 0 -1.598769 -0.113587 -0.111400 11 6 0 -0.842048 -1.436829 0.230525 12 6 0 -1.565814 0.843139 1.104101 13 6 0 -3.049143 -0.441380 -0.492669 14 6 0 -0.675950 -2.318589 -1.010152 15 6 0 0.497083 -1.198520 0.876662 16 6 0 -3.964458 -0.998947 0.401756 17 6 0 -3.519976 -0.193040 -1.784363 18 6 0 2.634597 -0.650793 1.128932 19 6 0 -5.275867 -1.299032 0.071118 20 6 0 -4.827797 -0.476981 -2.166573 21 6 0 -3.386778 2.555503 1.518561 22 6 0 2.388947 -1.078344 2.411132 23 6 0 -5.685239 -1.026156 -1.225830 24 6 0 3.909278 -0.131163 0.612458 25 6 0 -2.971915 3.777367 -0.126776 26 6 0 5.071598 -0.109641 1.399206 27 6 0 3.974888 0.359377 -0.700587 28 6 0 6.261740 0.388751 0.895853 29 6 0 5.160127 0.859837 -1.215766 30 6 0 6.313204 0.878165 -0.418291 31 6 0 7.538601 1.392801 -0.942212 32 1 0 -1.464038 -1.965966 0.958889 33 1 0 -0.528806 1.131598 1.293862 34 1 0 -1.974404 0.369028 1.996214 35 1 0 -0.042104 -1.822152 -1.746428 36 1 0 -1.646864 -2.529384 -1.465654 37 1 0 -0.212384 -3.269211 -0.733930 38 1 0 -1.187111 1.430094 -1.201670 39 1 0 -2.826934 0.228623 -2.503489 40 1 0 -5.949624 -1.729872 0.802054 41 1 0 -5.179904 -0.279683 -3.172799 42 1 0 -3.793318 2.101900 2.411764 43 1 0 3.058307 -1.114279 3.258707 44 1 0 -3.024289 4.579914 -0.849819 45 1 0 5.054313 -0.489586 2.415244 46 1 0 3.078634 0.343100 -1.310278 47 1 0 7.153816 0.399599 1.512883 48 1 0 5.198835 1.237891 -2.231899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439091 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076671 3.631707 6.197540 2.932418 0.000000 6 N 2.562273 5.336627 8.720846 3.129021 4.813281 7 N 5.930674 4.755636 6.548134 2.773970 1.351490 8 N 7.158648 4.994019 6.384150 4.783392 2.189757 9 N 9.352238 12.859135 15.798905 9.556369 11.101338 10 C 3.861740 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089658 6.369626 2.393665 3.840773 12 C 3.673141 2.969667 6.385352 2.407404 1.449722 13 C 5.018738 2.372205 4.138974 2.420092 2.916994 14 C 3.916893 4.080607 6.379937 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023243 4.307640 16 C 5.231482 1.352149 3.591915 3.738331 3.481540 17 C 6.260150 3.616268 3.612973 2.746980 3.657878 18 C 2.537916 6.261435 9.979455 4.399057 5.662358 19 C 6.538937 2.333992 2.345268 4.868623 4.520570 20 C 7.406450 4.111189 2.355565 4.136316 4.658344 21 C 5.961494 3.835141 6.096331 4.202549 1.341979 22 C 1.712089 6.011041 10.155304 5.138956 5.874703 23 C 7.499627 3.590308 1.341039 4.994355 4.997635 24 C 3.978994 7.641535 11.139100 5.197341 6.619296 25 C 7.073805 5.392241 6.615649 4.016512 2.090194 26 C 4.702538 8.726201 12.441092 6.559890 7.734958 27 C 4.976474 8.076628 11.085724 4.927075 6.716253 28 C 6.077493 10.003438 13.546878 7.484964 8.757176 29 C 6.294000 9.440138 12.307841 6.097689 7.868159 30 C 6.766619 10.329667 13.491600 7.290772 8.821346 31 C 8.191203 11.720466 14.751665 8.516556 10.059402 32 H 2.768308 2.329924 6.077219 3.305788 4.106429 33 H 3.272547 3.896493 7.442483 2.595912 2.072904 34 H 3.416591 2.314489 6.347779 3.355845 2.059476 35 H 4.387108 4.941331 6.929478 2.535734 5.195847 36 H 4.784287 3.885970 5.443344 3.114815 5.176260 37 H 3.821660 4.587196 7.067396 3.851742 5.940212 38 H 5.206636 4.606649 6.390863 0.977350 2.436210 39 H 6.469802 4.494366 4.497763 2.325277 3.850435 40 H 6.940887 2.570400 2.609880 5.841365 5.225278 41 H 8.361931 5.195118 2.599135 4.755788 5.451323 42 H 5.869974 3.462481 6.119781 4.877830 2.131624 43 H 2.446470 6.821235 11.114604 6.183106 6.698330 44 H 8.006791 6.393874 7.112841 4.610724 3.131517 45 H 4.433280 8.694693 12.675485 7.051000 7.968174 46 H 4.908833 7.464024 10.167080 4.009261 6.076323 47 H 6.775794 10.857083 14.537806 8.520384 9.655048 48 H 7.117699 9.921656 12.430364 6.258136 8.184090 6 7 8 9 10 6 N 0.000000 7 N 5.090239 0.000000 8 N 6.964236 2.254400 0.000000 9 N 7.613546 10.703655 12.696968 0.000000 10 C 3.234837 2.975868 4.497714 10.392815 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588743 2.428883 3.608839 10.445511 1.547208 13 C 4.674941 3.425747 4.407558 11.835117 1.535057 14 C 3.025086 5.385343 7.024931 10.102399 2.553700 15 C 1.298968 4.888090 6.496036 8.873385 2.558504 16 C 5.524586 4.317589 4.691572 12.934760 2.577534 17 C 5.502850 3.704989 4.720979 12.228997 2.548756 18 C 1.377523 5.990200 7.759633 6.865595 4.443917 19 C 6.854946 5.239799 5.241078 14.231330 3.867771 20 C 6.838028 4.733840 5.264702 13.582223 3.844791 21 C 6.060436 2.199030 1.324460 12.290287 3.602470 22 C 2.315154 6.471043 7.945843 7.773983 4.816202 23 C 7.398528 5.388156 5.486577 14.502764 4.332895 24 C 2.454675 6.708628 8.609474 5.395591 5.555435 25 C 6.400052 1.323738 1.353565 11.740740 4.126171 26 C 3.744737 7.874812 9.663808 4.833288 6.839279 27 C 2.832083 6.534041 8.614552 4.833662 5.624632 28 C 4.879701 8.737865 10.593545 3.511325 7.940686 29 C 4.217398 7.546318 9.641906 3.511309 6.917358 30 C 5.073885 8.595387 10.588093 2.592014 7.979791 31 C 6.468531 9.728624 11.726600 1.163399 9.297902 32 H 3.329166 4.967444 6.097714 10.940797 2.143591 33 H 2.971098 2.732559 4.162029 9.472634 2.161034 34 H 4.073255 3.303456 3.919512 11.130273 2.194551 35 H 2.800209 5.292552 7.171692 9.324201 2.831204 36 H 4.064200 5.514763 6.981145 11.070518 2.769908 37 H 3.253508 6.388645 7.984478 10.137267 3.502509 38 H 3.791054 1.918968 4.050319 9.732398 1.934193 39 H 5.277274 3.548281 4.951699 11.529047 2.710643 40 H 7.586065 6.077381 5.799647 15.069931 4.730403 41 H 7.579707 5.307374 5.847978 13.991613 4.714263 42 H 6.414325 3.228223 2.153102 12.899551 4.011332 43 H 3.359212 7.329321 8.687051 7.745222 5.835012 44 H 7.101389 2.103291 2.150387 11.898658 4.960476 45 H 4.108448 8.273220 9.903751 5.634089 7.126627 46 H 2.452412 5.808189 7.969707 5.652281 4.850151 47 H 5.845862 9.678888 11.457186 3.494545 8.916804 48 H 4.846290 7.696606 9.852627 3.494774 7.247787 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069812 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814345 4.491182 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834034 5.829748 20 C 4.749062 4.804223 2.442711 4.686861 6.175455 21 C 4.906466 2.533748 3.624962 6.123704 5.439586 22 C 3.914446 4.586999 6.197628 4.757834 2.438891 23 C 5.074064 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582795 7.052457 5.333105 3.584987 25 C 5.643744 3.478774 4.235289 6.573620 6.148194 26 C 6.172394 6.711938 8.344799 6.612016 4.731268 27 C 5.224576 5.847247 7.072584 5.375651 4.124304 28 C 7.364727 7.843496 9.450378 7.687267 5.979220 29 C 6.587301 7.114797 8.343149 6.648643 5.509907 30 C 7.548364 8.024825 9.455171 7.708294 6.310055 31 C 8.922858 9.347721 10.754842 9.014315 7.720507 32 H 1.094245 2.814697 2.635135 2.150012 2.107541 33 H 2.797432 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829551 4.236449 3.133504 35 H 2.167193 4.189389 3.538463 1.091014 2.749590 36 H 2.172195 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012734 1.093103 2.717557 38 H 3.223275 2.409255 2.733544 3.788217 3.750412 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607345 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931641 6.400642 5.626442 43 H 4.948403 5.464093 7.199066 5.798120 3.498729 44 H 6.490803 4.461887 5.034042 7.289016 6.983631 45 H 6.359036 6.879050 8.609546 6.922030 4.861910 46 H 4.573179 5.258342 6.231656 4.612110 3.718025 47 H 8.303659 8.740468 10.432155 8.663688 6.875381 48 H 7.050527 7.552826 8.594999 6.975264 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299016 6.832942 4.530032 4.985249 22 C 6.664057 7.300775 1.373746 8.017091 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806561 1.470228 9.274905 9.174916 25 C 4.906900 4.337291 7.253853 5.578278 5.069966 26 C 9.134336 9.162817 2.510949 10.499929 10.528426 27 C 8.129786 7.592939 2.482733 9.429863 8.963028 28 C 10.331746 10.158937 3.780363 11.689533 11.537148 29 C 9.451429 8.762194 3.762700 10.734373 10.121746 30 C 10.479808 9.985242 4.273612 11.801961 11.358469 31 C 11.825696 11.203403 5.702208 13.133294 12.566740 32 H 2.738179 3.859479 4.307831 3.970262 4.827056 33 H 4.139902 4.491908 3.634727 5.471532 5.748345 34 H 2.893780 4.122799 4.799490 4.169902 5.117263 35 H 4.547222 3.840708 4.099331 5.565016 4.988874 36 H 3.346745 3.011416 5.347139 4.128571 3.849932 37 H 4.530115 4.637500 4.293213 5.492592 5.581313 38 H 4.023044 2.901095 4.936320 5.077997 4.221679 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699280 4.790506 7.109224 4.386675 5.355553 43 H 7.582526 8.339967 2.220426 8.924871 9.593251 44 H 5.794312 4.888780 7.956051 6.362369 5.527990 45 H 9.254827 9.552124 2.745107 10.623689 10.892627 46 H 7.371384 6.637308 2.671093 8.625691 7.994838 47 H 11.260842 11.187176 4.655543 12.627790 12.564468 48 H 9.793137 8.846780 4.630079 11.020855 10.172433 21 22 23 24 25 21 C 0.000000 22 C 6.881898 0.000000 23 C 5.063881 8.855659 0.000000 24 C 7.827619 2.538461 9.809948 0.000000 25 C 2.090980 7.665360 5.625290 7.948200 0.000000 26 C 8.869124 3.026383 11.110372 1.403718 9.062866 27 C 7.996356 3.776909 9.773108 1.403218 7.763374 28 C 9.908405 4.409871 12.216130 2.425840 9.888826 29 C 9.132437 4.958868 11.008136 2.426748 8.707926 30 C 10.032672 5.218559 12.175434 2.803578 9.731587 31 C 11.259271 6.623474 13.446254 4.232193 10.808424 32 H 4.945082 4.212170 4.845078 5.688501 6.036409 33 H 3.200937 3.826933 6.131359 4.664275 3.871316 34 H 2.646437 4.615829 5.108660 6.064873 4.137498 35 H 6.403972 4.873250 5.722727 4.902775 6.523931 36 H 6.147269 5.781242 4.315748 6.398494 6.582056 37 H 7.005554 4.632304 5.935099 5.352402 7.591964 38 H 3.674879 5.668579 5.125125 5.630432 3.138569 39 H 4.680243 7.284715 3.372950 7.430687 4.273566 40 H 5.044403 8.517358 2.162736 9.989482 6.329231 41 H 5.767359 9.439578 2.145524 9.847002 5.532913 42 H 1.081130 6.952291 5.157149 8.219127 3.150568 43 H 7.618040 1.080610 9.826925 2.948441 8.470731 44 H 3.136696 8.482500 6.216918 8.509222 1.081487 45 H 9.018239 2.729621 11.352679 2.165551 9.438702 46 H 7.395851 4.042902 8.870596 2.147512 7.057196 47 H 10.758814 5.069038 13.205101 3.408739 10.799455 48 H 9.461226 5.900690 11.162489 3.409931 8.811448 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737272 4.985720 6.842642 6.223828 7.057534 34 H 7.087432 6.531990 8.309347 7.839594 8.647167 35 H 6.243209 4.689251 7.183884 5.876894 7.031757 36 H 7.694174 6.366660 8.754327 7.608180 8.721872 37 H 6.515644 5.540849 7.612566 6.793017 7.738453 38 H 6.950308 5.295635 7.808289 6.372819 7.561285 39 H 8.816589 7.037921 9.704904 8.114789 9.397450 40 H 11.155674 10.252747 12.394143 11.584678 12.596350 41 H 11.226105 9.504233 12.161905 10.585118 11.875161 42 H 9.192547 8.547990 10.311986 9.739911 10.566386 43 H 2.918970 4.322938 4.254899 5.323127 5.299481 44 H 9.622548 8.174575 10.336516 8.997642 10.053752 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375638 3.252963 0.000000 34 H 10.008982 2.605515 1.778923 0.000000 35 H 8.273438 3.059628 4.266718 4.747886 0.000000 36 H 10.001515 2.495852 4.718874 4.526875 1.776025 37 H 9.047404 2.476030 4.855840 4.878031 1.774296 38 H 8.729648 4.034592 2.598104 3.460080 3.490688 39 H 10.546905 4.319927 4.529528 4.581904 3.540352 40 H 13.954417 4.494532 6.149403 4.651212 6.434444 41 H 13.020487 5.807069 6.601173 6.116759 5.550741 42 H 11.839103 4.907537 3.584443 2.546365 6.838154 43 H 6.633717 5.144526 4.666043 5.396506 5.930010 44 H 11.033625 6.968096 4.765888 5.189771 7.119255 45 H 4.581221 6.840291 5.920891 7.093354 6.713324 46 H 4.596591 5.578241 4.518506 6.038771 3.823290 47 H 2.676191 8.953783 7.720523 9.141059 8.206129 48 H 2.676153 8.052311 6.726675 8.371811 6.088266 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174314 4.711905 2.413976 0.000000 40 H 4.929042 6.135530 6.056552 4.951112 0.000000 41 H 4.523037 6.289802 4.769809 2.498563 4.300578 42 H 6.410181 7.181038 4.505613 5.348156 4.682232 43 H 6.816213 5.593059 6.662760 8.345199 9.357186 44 H 7.267646 8.338406 3.663385 4.659110 7.148403 45 H 8.007992 6.736595 7.464759 9.317930 11.190502 46 H 5.532236 4.920545 4.403400 6.025993 9.500979 47 H 9.741797 8.530489 8.831862 10.759918 13.294362 48 H 7.851311 7.199942 6.471369 8.093537 11.928982 41 42 43 44 45 41 H 0.000000 42 H 6.227511 0.000000 43 H 10.484700 7.616160 0.000000 44 H 5.801603 4.167719 9.289876 0.000000 45 H 11.662310 9.219349 2.255152 10.080888 0.000000 46 H 8.488833 8.010662 4.795830 7.443675 4.298394 47 H 13.211271 11.115106 4.702438 11.253943 2.452105 48 H 10.531217 10.157210 6.345181 8.983264 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743430 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710463360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000001 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3485 3284. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2296 1792. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 -0.000001548 -0.000000983 2 9 -0.000000047 -0.000000404 -0.000000441 3 9 -0.000000394 0.000001967 -0.000000073 4 8 0.000000060 0.000000722 0.000000247 5 7 0.000000738 -0.000000338 0.000001434 6 7 -0.000000078 -0.000000360 -0.000000601 7 7 -0.000000035 0.000000328 0.000001950 8 7 0.000000563 0.000000214 0.000001971 9 7 0.000000146 -0.000000517 0.000000049 10 6 0.000000063 0.000000230 0.000000037 11 6 -0.000000248 -0.000000001 -0.000000803 12 6 0.000000175 -0.000000257 0.000000706 13 6 -0.000000165 0.000000689 0.000000019 14 6 -0.000000520 0.000000711 -0.000001316 15 6 -0.000000156 -0.000000533 -0.000000853 16 6 -0.000000130 0.000000371 -0.000000165 17 6 -0.000000272 0.000001540 0.000000134 18 6 0.000000056 -0.000001007 -0.000000644 19 6 -0.000000213 0.000000773 -0.000000231 20 6 -0.000000319 0.000001987 0.000000204 21 6 0.000000727 -0.000000417 0.000001663 22 6 0.000000090 -0.000001775 -0.000001059 23 6 -0.000000296 0.000001604 -0.000000058 24 6 -0.000000054 -0.000000988 -0.000000596 25 6 0.000000618 0.000000911 0.000002588 26 6 0.000000130 -0.000001584 -0.000000678 27 6 -0.000000026 -0.000000216 -0.000000253 28 6 0.000000173 -0.000001500 -0.000000526 29 6 -0.000000049 -0.000000088 -0.000000111 30 6 0.000000063 -0.000000742 -0.000000219 31 6 0.000000075 -0.000000658 -0.000000077 32 1 -0.000000251 -0.000000318 -0.000001029 33 1 0.000000294 -0.000000683 0.000000652 34 1 0.000000263 -0.000000827 0.000000362 35 1 -0.000000460 0.000001015 -0.000001139 36 1 -0.000000585 0.000001106 -0.000001323 37 1 -0.000000595 0.000000456 -0.000001897 38 1 0.000000057 0.000000889 0.000000833 39 1 -0.000000255 0.000001854 0.000000384 40 1 -0.000000208 0.000000465 -0.000000412 41 1 -0.000000403 0.000002611 0.000000338 42 1 0.000000530 -0.000000845 0.000001646 43 1 0.000000153 -0.000002344 -0.000001043 44 1 0.000000590 0.000000916 0.000002907 45 1 0.000000177 -0.000002194 -0.000000883 46 1 -0.000000096 0.000000288 -0.000000189 47 1 0.000000198 -0.000001988 -0.000000612 48 1 -0.000000061 0.000000481 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002907 RMS 0.000000900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000064 Search for a local minimum. Step number 201 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 3.73D-11 DEPred=-2.05D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-5.81086119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 -0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 -0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 -0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07414 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 -0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12069 -0.00000 0.00000 -0.00001 -0.00001 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00001 -0.00001 3.13416 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 -0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98616 -0.00000 0.00000 -0.00001 -0.00001 -0.98617 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-0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.000051 0.000004 NO Predicted change in Energy=-2.492498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595309 2.560101 2 9 0 -3.572669 -1.272250 1.666720 3 9 0 -6.950208 -1.307326 -1.571065 4 8 0 -0.926173 0.488278 -1.189495 5 7 0 -2.337238 2.045236 0.855953 6 7 0 1.552295 -0.731093 0.280560 7 7 0 -2.056173 2.825216 -0.211361 8 7 0 -3.813777 3.660747 0.926632 9 7 0 8.536327 1.812231 -1.368953 10 6 0 -1.598768 -0.113593 -0.111401 11 6 0 -0.842051 -1.436833 0.230538 12 6 0 -1.565810 0.843146 1.104091 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675956 -2.318605 -1.010130 15 6 0 0.497080 -1.198521 0.876673 16 6 0 -3.964459 -0.998944 0.401765 17 6 0 -3.519976 -0.193059 -1.784362 18 6 0 2.634596 -0.650797 1.128938 19 6 0 -5.275869 -1.299030 0.071130 20 6 0 -4.827798 -0.477001 -2.166569 21 6 0 -3.386770 2.555521 1.518524 22 6 0 2.388951 -1.078356 2.411135 23 6 0 -5.685241 -1.026166 -1.225820 24 6 0 3.909274 -0.131162 0.612462 25 6 0 -2.971886 3.777374 -0.126816 26 6 0 5.071617 -0.109724 1.399178 27 6 0 3.974857 0.359468 -0.700550 28 6 0 6.261756 0.388677 0.895826 29 6 0 5.160093 0.859939 -1.215727 30 6 0 6.313193 0.878185 -0.418284 31 6 0 7.538587 1.392831 -0.942203 32 1 0 -1.464043 -1.965961 0.958908 33 1 0 -0.528801 1.131600 1.293852 34 1 0 -1.974406 0.369045 1.996207 35 1 0 -0.042109 -1.822178 -1.746412 36 1 0 -1.646871 -2.529403 -1.465630 37 1 0 -0.212392 -3.269226 -0.733899 38 1 0 -1.187102 1.430075 -1.201688 39 1 0 -2.826933 0.228595 -2.503492 40 1 0 -5.949626 -1.729861 0.802070 41 1 0 -5.179905 -0.279712 -3.172796 42 1 0 -3.793321 2.101925 2.411726 43 1 0 3.058314 -1.114290 3.258708 44 1 0 -3.024251 4.579916 -0.849864 45 1 0 5.054354 -0.489748 2.415187 46 1 0 3.078586 0.343254 -1.310217 47 1 0 7.153851 0.399459 1.512831 48 1 0 5.198780 1.238065 -2.231834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439097 0.000000 3 F 8.755116 4.678916 0.000000 4 O 4.610432 4.273331 6.297523 0.000000 5 N 5.076690 3.631713 6.197546 2.932419 0.000000 6 N 2.562273 5.336622 8.720843 3.129014 4.813268 7 N 5.930689 4.755647 6.548151 2.773973 1.351490 8 N 7.158671 4.994029 6.384156 4.783389 2.189758 9 N 9.352237 12.859125 15.798900 9.556357 11.101303 10 C 3.861749 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089656 6.369625 2.393664 3.840773 12 C 3.673160 2.969668 6.385353 2.407406 1.449722 13 C 5.018745 2.372205 4.138974 2.420093 2.916998 14 C 3.916885 4.080604 6.379935 2.823717 5.028443 15 C 1.749970 4.146379 7.839985 3.023242 4.307639 16 C 5.231487 1.352148 3.591915 3.738332 3.481547 17 C 6.260156 3.616268 3.612973 2.746981 3.657882 18 C 2.537916 6.261433 9.979454 4.399056 5.662354 19 C 6.538941 2.333991 2.345268 4.868624 4.520577 20 C 7.406455 4.111189 2.355565 4.136317 4.658349 21 C 5.961519 3.835146 6.096330 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138961 5.874716 23 C 7.499631 3.590307 1.341039 4.994356 4.997641 24 C 3.978994 7.641531 11.139098 5.197336 6.619284 25 C 7.073824 5.392255 6.615669 4.016513 2.090195 26 C 4.702538 8.726209 12.441096 6.559902 7.734991 27 C 4.976473 8.076609 11.085714 4.927043 6.716180 28 C 6.077493 10.003443 13.546881 7.484972 8.757196 29 C 6.293999 9.440119 12.307831 6.097660 7.868085 30 C 6.766618 10.329660 13.491596 7.290762 8.821318 31 C 8.191202 11.720458 14.751660 8.516544 10.059370 32 H 2.768307 2.329921 6.077217 3.305787 4.106431 33 H 3.272564 3.896492 7.442485 2.595916 2.072904 34 H 3.416613 2.314488 6.347776 3.355847 2.059477 35 H 4.387102 4.941329 6.929477 2.535731 5.195846 36 H 4.784280 3.885967 5.443341 3.114812 5.176261 37 H 3.821645 4.587193 7.067394 3.851739 5.940212 38 H 5.206647 4.606653 6.390868 0.977350 2.436211 39 H 6.469808 4.494366 4.497763 2.325277 3.850436 40 H 6.940890 2.570399 2.609880 5.841366 5.225286 41 H 8.361935 5.195118 2.599135 4.755789 5.451326 42 H 5.870003 3.462482 6.119768 4.877826 2.131624 43 H 2.446471 6.821240 11.114607 6.183112 6.698345 44 H 8.006807 6.393888 7.112868 4.610725 3.131518 45 H 4.433281 8.694713 12.675494 7.051026 7.968249 46 H 4.908832 7.463993 10.167063 4.009202 6.076199 47 H 6.775795 10.857095 14.537813 8.520401 9.655094 48 H 7.117698 9.921629 12.430348 6.258091 8.183980 6 7 8 9 10 6 N 0.000000 7 N 5.090222 0.000000 8 N 6.964222 2.254399 0.000000 9 N 7.613547 10.703607 12.696921 0.000000 10 C 3.234831 2.975872 4.497713 10.392804 0.000000 11 C 2.496691 4.453587 5.941467 10.053297 1.562212 12 C 3.588733 2.428883 3.608840 10.445489 1.547209 13 C 4.674937 3.425759 4.407560 11.835108 1.535057 14 C 3.025091 5.385344 7.024929 10.102411 2.553699 15 C 1.298968 4.888086 6.496036 8.873385 2.558503 16 C 5.524582 4.317602 4.691579 12.934752 2.577534 17 C 5.502846 3.705002 4.720978 12.228990 2.548756 18 C 1.377523 5.990191 7.759630 6.865595 4.443917 19 C 6.854942 5.239814 5.241086 14.231323 3.867771 20 C 6.838025 4.733855 5.264703 13.582217 3.844791 21 C 6.060425 2.199029 1.324461 12.290250 3.602468 22 C 2.315154 6.471050 7.945860 7.773982 4.816208 23 C 7.398525 5.388173 5.486582 14.502758 4.332896 24 C 2.454675 6.708608 8.609460 5.395591 5.555431 25 C 6.400034 1.323738 1.353564 11.740684 4.126174 26 C 3.744735 7.874840 9.663850 4.833288 6.839291 27 C 2.832086 6.533953 8.614464 4.833662 5.624605 28 C 4.879699 8.737879 10.593572 3.511325 7.940694 29 C 4.217400 7.546228 9.641814 3.511309 6.917333 30 C 5.073885 8.595349 10.588058 2.592014 7.979782 31 C 6.468531 9.728580 11.726558 1.163399 9.297892 32 H 3.329167 4.967447 6.097716 10.940799 2.143590 33 H 2.971085 2.732557 4.162031 9.472610 2.161034 34 H 4.073250 3.303456 3.919513 11.130256 2.194551 35 H 2.800215 5.292552 7.171688 9.324214 2.831203 36 H 4.064204 5.514768 6.981143 11.070531 2.769907 37 H 3.253516 6.388647 7.984477 10.137287 3.502508 38 H 3.791042 1.918971 4.050317 9.732373 1.934194 39 H 5.277271 3.548292 4.951695 11.529040 2.710643 40 H 7.586061 6.077397 5.799658 15.069923 4.730404 41 H 7.579705 5.307389 5.847978 13.991608 4.714264 42 H 6.414317 3.228223 2.153102 12.899522 4.011328 43 H 3.359212 7.329329 8.687071 7.745218 5.835018 44 H 7.101369 2.103291 2.150387 11.898592 4.960480 45 H 4.108443 8.273291 9.903846 5.634089 7.126652 46 H 2.452419 5.808044 7.969563 5.652281 4.850104 47 H 5.845859 9.678929 11.457246 3.494545 8.916820 48 H 4.846294 7.696474 9.852487 3.494774 7.247750 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814343 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438822 4.406865 2.451882 4.834032 5.829746 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123701 5.439586 22 C 3.914446 4.587011 6.197633 4.757828 2.438891 23 C 5.074063 5.088470 2.797945 5.177824 6.532326 24 C 4.942240 5.582788 7.052454 5.333108 3.584987 25 C 5.643745 3.478775 4.235299 6.573622 6.148191 26 C 6.172391 6.711966 8.344808 6.611998 4.731267 27 C 5.224580 5.847193 7.072564 5.375684 4.124306 28 C 7.364725 7.843514 9.450384 7.687255 5.979219 29 C 6.587305 7.114746 8.343130 6.648675 5.509908 30 C 7.548364 8.024808 9.455164 7.708304 6.310055 31 C 8.922859 9.347701 10.754834 9.014327 7.720508 32 H 1.094245 2.814696 2.635134 2.150012 2.107542 33 H 2.797429 1.092979 3.466707 4.151374 2.579910 34 H 2.767853 1.089768 2.829549 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240768 2.696819 1.092974 3.442986 37 H 2.164318 4.703355 4.012732 1.093103 2.717556 38 H 3.223274 2.409257 2.733547 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147799 5.092094 3.427727 5.607343 6.468996 41 H 5.633701 5.710889 3.427738 5.396273 7.033532 42 H 5.098077 2.873368 3.931633 6.400638 5.626445 43 H 4.948404 5.464106 7.199072 5.798114 3.498729 44 H 6.490805 4.461888 5.034054 7.289018 6.983627 45 H 6.359030 6.879110 8.609565 6.921992 4.861906 46 H 4.573187 5.258250 6.231622 4.612172 3.718028 47 H 8.303656 8.740504 10.432167 8.663664 6.875379 48 H 7.050532 7.552751 8.594970 6.975313 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299011 6.832943 4.530034 4.985245 22 C 6.664060 7.300779 1.373746 8.017094 8.567291 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274902 9.174914 25 C 4.906915 4.337303 7.253845 5.578297 5.069981 26 C 9.134343 9.162825 2.510949 10.499935 10.528432 27 C 8.129768 7.592922 2.482733 9.429849 8.963015 28 C 10.331751 10.158943 3.780362 11.689537 11.537152 29 C 9.451412 8.762178 3.762700 10.734359 10.121733 30 C 10.479801 9.985237 4.273612 11.801955 11.358464 31 C 11.825689 11.203397 5.702207 13.133287 12.566735 32 H 2.738176 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491910 3.634724 5.471532 5.748347 34 H 2.893778 4.122797 4.799493 4.169899 5.117260 35 H 4.547220 3.840707 4.099331 5.565014 4.988873 36 H 3.346742 3.011414 5.347139 4.128568 3.849930 37 H 4.530113 4.637498 4.293212 5.492590 5.581311 38 H 4.023047 2.901099 4.936316 5.078001 4.221683 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699273 4.790494 7.109230 4.386666 5.355539 43 H 7.582531 8.339972 2.220425 8.924875 9.593255 44 H 5.794329 4.888796 7.956040 6.362391 5.528012 45 H 9.254845 9.552140 2.745106 10.623703 10.892639 46 H 7.371355 6.637279 2.671094 8.625668 7.994815 47 H 11.260854 11.187187 4.655543 12.627799 12.564477 48 H 9.793111 8.846755 4.630079 11.020834 10.172413 21 22 23 24 25 21 C 0.000000 22 C 6.881917 0.000000 23 C 5.063879 8.855662 0.000000 24 C 7.827610 2.538461 9.809946 0.000000 25 C 2.090980 7.665370 5.625309 7.948180 0.000000 26 C 8.869166 3.026385 11.110377 1.403718 9.062899 27 C 7.996281 3.776906 9.773095 1.403218 7.763279 28 C 9.908432 4.409872 12.216133 2.425840 9.888843 29 C 9.132360 4.958865 11.008123 2.426748 8.707827 30 C 10.032645 5.218557 12.175430 2.803577 9.731544 31 C 11.259239 6.623473 13.446249 4.232192 10.808374 32 H 4.945083 4.212170 4.845076 5.688502 6.036413 33 H 3.200940 3.826944 6.131360 4.664265 3.871316 34 H 2.646438 4.615844 5.108657 6.064870 4.137500 35 H 6.403968 4.873245 5.722726 4.902779 6.523930 36 H 6.147265 5.781237 4.315746 6.398497 6.582060 37 H 7.005553 4.632293 5.935097 5.352407 7.591965 38 H 3.674877 5.668586 5.125130 5.630422 3.138569 39 H 4.680237 7.284719 3.372950 7.430685 4.273573 40 H 5.044406 8.517360 2.162736 9.989479 6.329250 41 H 5.767353 9.439581 2.145524 9.847000 5.532928 42 H 1.081130 6.952315 5.157137 8.219124 3.150568 43 H 7.618062 1.080610 9.826928 2.948439 8.470742 44 H 3.136696 8.482507 6.216942 8.509197 1.081487 45 H 9.018329 2.729624 11.352691 2.165551 9.438785 46 H 7.395725 4.042899 8.870575 2.147512 7.057042 47 H 10.758872 5.069039 13.205109 3.408739 10.799505 48 H 9.461108 5.900687 11.162470 3.409931 8.811299 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808400 6.143538 8.076898 7.522894 8.394714 33 H 5.737305 4.985656 6.842662 6.223769 7.057515 34 H 7.087461 6.531946 8.309368 7.839552 8.647155 35 H 6.243190 4.689288 7.183872 5.876928 7.031767 36 H 7.694157 6.366691 8.754316 7.608209 8.721881 37 H 6.515614 5.540902 7.612546 6.793067 7.738469 38 H 6.950327 5.295580 7.808301 6.372765 7.561265 39 H 8.816598 7.037903 9.704910 8.114772 9.397445 40 H 11.155680 10.252733 12.394146 11.584664 12.596345 41 H 11.226110 9.504221 12.161909 10.585107 11.875157 42 H 9.192594 8.547925 10.312020 9.739845 10.566367 43 H 2.918972 4.322932 4.254899 5.323122 5.299478 44 H 9.622578 8.174472 10.336530 8.997532 10.053703 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375615 3.252960 0.000000 34 H 10.008967 2.605516 1.778922 0.000000 35 H 8.273451 3.059628 4.266717 4.747886 0.000000 36 H 10.001527 2.495851 4.718873 4.526874 1.776026 37 H 9.047422 2.476030 4.855838 4.878031 1.774296 38 H 8.729626 4.034592 2.598108 3.460082 3.490685 39 H 10.546899 4.319926 4.529531 4.581902 3.540351 40 H 13.954411 4.494529 6.149403 4.651209 6.434442 41 H 13.020483 5.807068 6.601175 6.116756 5.550740 42 H 11.839079 4.907537 3.584448 2.546367 6.838149 43 H 6.633714 5.144525 4.666056 5.396523 5.930004 44 H 11.033566 6.968100 4.765887 5.189772 7.119254 45 H 4.581221 6.840282 5.920962 7.093415 6.713286 46 H 4.596591 5.578251 4.518397 6.038695 3.823362 47 H 2.676191 8.953778 7.720565 9.141097 8.206106 48 H 2.676153 8.052319 6.726588 8.371746 6.088320 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174312 4.711904 2.413979 0.000000 40 H 4.929039 6.135527 6.056557 4.951112 0.000000 41 H 4.523036 6.289801 4.769813 2.498564 4.300578 42 H 6.410174 7.181036 4.505610 5.348144 4.682225 43 H 6.816207 5.593048 6.662769 8.345204 9.357189 44 H 7.267652 8.338408 3.663386 4.659122 7.148427 45 H 8.007955 6.736532 7.464803 9.317946 11.190514 46 H 5.532292 4.920640 4.403301 6.025962 9.500957 47 H 9.741774 8.530451 8.831890 10.759930 13.294371 48 H 7.851358 7.200019 6.471288 8.093510 11.928962 41 42 43 44 45 41 H 0.000000 42 H 6.227496 0.000000 43 H 10.484704 7.616188 0.000000 44 H 5.801625 4.167719 9.289885 0.000000 45 H 11.662321 9.219444 2.255162 10.080969 0.000000 46 H 8.488814 8.010549 4.795824 7.443511 4.298394 47 H 13.211279 11.115169 4.702441 11.253991 2.452106 48 H 10.531200 10.157106 6.345174 8.983099 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743424 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710963319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000001 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2700 1976. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2296 1792. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000045 -0.000001611 -0.000001135 2 9 -0.000000029 -0.000000389 -0.000000362 3 9 -0.000000378 0.000001986 -0.000000058 4 8 -0.000000222 0.000000936 0.000000390 5 7 0.000000010 0.000000108 0.000001253 6 7 -0.000000124 -0.000000445 -0.000000693 7 7 0.000000883 0.000000561 0.000001560 8 7 0.000000738 -0.000000106 0.000002942 9 7 0.000000082 -0.000000576 0.000000068 10 6 -0.000000168 0.000000405 0.000000052 11 6 -0.000000178 -0.000000002 -0.000000783 12 6 0.000000294 -0.000000527 0.000000445 13 6 -0.000000103 0.000000832 -0.000000003 14 6 -0.000000446 0.000000646 -0.000001312 15 6 -0.000000060 -0.000000630 -0.000000746 16 6 -0.000000136 0.000000403 -0.000000265 17 6 -0.000000204 0.000001594 0.000000276 18 6 -0.000000055 -0.000001105 -0.000000797 19 6 -0.000000211 0.000000785 -0.000000253 20 6 -0.000000329 0.000001982 0.000000156 21 6 0.000000338 -0.000000247 0.000001863 22 6 0.000000057 -0.000001713 -0.000000801 23 6 -0.000000320 0.000001556 -0.000000023 24 6 0.000000117 -0.000000920 -0.000000513 25 6 0.000000489 0.000000111 0.000002217 26 6 0.000000092 -0.000001588 -0.000000662 27 6 -0.000000050 -0.000000221 -0.000000313 28 6 0.000000101 -0.000001468 -0.000000485 29 6 0.000000015 -0.000000130 -0.000000148 30 6 0.000000076 -0.000000745 -0.000000256 31 6 0.000000145 -0.000000597 -0.000000083 32 1 -0.000000183 -0.000000321 -0.000001030 33 1 0.000000299 -0.000000624 0.000000622 34 1 0.000000243 -0.000000838 0.000000353 35 1 -0.000000517 0.000000990 -0.000001054 36 1 -0.000000546 0.000001076 -0.000001339 37 1 -0.000000613 0.000000447 -0.000001917 38 1 0.000000097 0.000000846 0.000000934 39 1 -0.000000242 0.000001883 0.000000350 40 1 -0.000000191 0.000000468 -0.000000417 41 1 -0.000000396 0.000002617 0.000000323 42 1 0.000000607 -0.000000722 0.000001425 43 1 0.000000163 -0.000002321 -0.000001010 44 1 0.000000616 0.000000997 0.000002832 45 1 0.000000152 -0.000002126 -0.000000885 46 1 -0.000000113 0.000000249 -0.000000207 47 1 0.000000219 -0.000001957 -0.000000590 48 1 -0.000000065 0.000000450 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002942 RMS 0.000000900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000071 Search for a local minimum. Step number 202 out of a maximum of 288 All quantities 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= -4.14D-11 DEPred=-2.49D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-7.20388665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47696 0.52304 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 -0.00000 0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 -0.00000 0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 -0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 -0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 -0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04304 -0.00000 -0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 -0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 -0.00000 0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 -0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 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 0.000027 0.000004 NO Predicted change in Energy=-2.192833D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595303 2.560097 2 9 0 -3.572668 -1.272257 1.666714 3 9 0 -6.950207 -1.307320 -1.571072 4 8 0 -0.926174 0.488289 -1.189491 5 7 0 -2.337244 2.045231 0.855965 6 7 0 1.552297 -0.731094 0.280555 7 7 0 -2.056185 2.825216 -0.211347 8 7 0 -3.813786 3.660739 0.926658 9 7 0 8.536336 1.812211 -1.368959 10 6 0 -1.598768 -0.113590 -0.111400 11 6 0 -0.842050 -1.436831 0.230531 12 6 0 -1.565812 0.843142 1.104096 13 6 0 -3.049143 -0.441384 -0.492667 14 6 0 -0.675952 -2.318597 -1.010142 15 6 0 0.497081 -1.198521 0.876668 16 6 0 -3.964459 -0.998946 0.401761 17 6 0 -3.519976 -0.193049 -1.784363 18 6 0 2.634597 -0.650795 1.128935 19 6 0 -5.275868 -1.299031 0.071123 20 6 0 -4.827798 -0.476991 -2.166571 21 6 0 -3.386774 2.555512 1.518543 22 6 0 2.388949 -1.078350 2.411133 23 6 0 -5.685240 -1.026161 -1.225825 24 6 0 3.909276 -0.131163 0.612460 25 6 0 -2.971901 3.777370 -0.126796 26 6 0 5.071607 -0.109680 1.399192 27 6 0 3.974873 0.359420 -0.700569 28 6 0 6.261748 0.388715 0.895840 29 6 0 5.160111 0.859886 -1.215747 30 6 0 6.313199 0.878175 -0.418288 31 6 0 7.538594 1.392816 -0.942208 32 1 0 -1.464041 -1.965964 0.958898 33 1 0 -0.528803 1.131599 1.293857 34 1 0 -1.974405 0.369036 1.996211 35 1 0 -0.042106 -1.822164 -1.746420 36 1 0 -1.646868 -2.529393 -1.465643 37 1 0 -0.212388 -3.269219 -0.733915 38 1 0 -1.187107 1.430085 -1.201679 39 1 0 -2.826933 0.228610 -2.503490 40 1 0 -5.949625 -1.729867 0.802062 41 1 0 -5.179904 -0.279697 -3.172797 42 1 0 -3.793319 2.101912 2.411746 43 1 0 3.058310 -1.114284 3.258708 44 1 0 -3.024271 4.579915 -0.849841 45 1 0 5.054333 -0.489664 2.415217 46 1 0 3.078611 0.343173 -1.310249 47 1 0 7.153833 0.399532 1.512858 48 1 0 5.198809 1.237974 -2.231868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610428 4.273331 6.297522 0.000000 5 N 5.076680 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336625 8.720845 3.129018 4.813275 7 N 5.930681 4.755641 6.548142 2.773971 1.351490 8 N 7.158659 4.994024 6.384152 4.783390 2.189757 9 N 9.352238 12.859130 15.798903 9.556363 11.101321 10 C 3.861745 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673150 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916889 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231484 1.352149 3.591915 3.738331 3.481543 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261434 9.979455 4.399057 5.662356 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961506 3.835143 6.096331 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138959 5.874709 23 C 7.499629 3.590307 1.341039 4.994355 4.997637 24 C 3.978994 7.641534 11.139099 5.197339 6.619290 25 C 7.073814 5.392247 6.615658 4.016513 2.090195 26 C 4.702538 8.726205 12.441094 6.559896 7.734974 27 C 4.976473 8.076619 11.085719 4.927060 6.716218 28 C 6.077493 10.003440 13.546879 7.484968 8.757186 29 C 6.293999 9.440129 12.307836 6.097675 7.868124 30 C 6.766618 10.329664 13.491598 7.290767 8.821332 31 C 8.191202 11.720462 14.751663 8.516550 10.059387 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272555 3.896493 7.442484 2.595914 2.072904 34 H 3.416601 2.314489 6.347778 3.355846 2.059476 35 H 4.387105 4.941330 6.929478 2.535733 5.195846 36 H 4.784284 3.885969 5.443343 3.114813 5.176260 37 H 3.821653 4.587195 7.067395 3.851740 5.940212 38 H 5.206642 4.606651 6.390865 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570399 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869988 3.462481 6.119775 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183109 6.698337 44 H 8.006799 6.393880 7.112853 4.610724 3.131517 45 H 4.433281 8.694703 12.675489 7.051013 7.968210 46 H 4.908832 7.464010 10.167072 4.009233 6.076264 47 H 6.775795 10.857089 14.537809 8.520392 9.655070 48 H 7.117699 9.921643 12.430356 6.258114 8.184038 6 7 8 9 10 6 N 0.000000 7 N 5.090231 0.000000 8 N 6.964230 2.254399 0.000000 9 N 7.613547 10.703632 12.696946 0.000000 10 C 3.234834 2.975869 4.497713 10.392810 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588739 2.428883 3.608840 10.445501 1.547208 13 C 4.674939 3.425752 4.407559 11.835113 1.535057 14 C 3.025088 5.385343 7.024930 10.102405 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317595 4.691575 12.934756 2.577534 17 C 5.502848 3.704995 4.720978 12.228994 2.548756 18 C 1.377523 5.990196 7.759632 6.865595 4.443917 19 C 6.854944 5.239806 5.241082 14.231326 3.867771 20 C 6.838026 4.733847 5.264702 13.582220 3.844791 21 C 6.060430 2.199029 1.324460 12.290269 3.602469 22 C 2.315154 6.471047 7.945851 7.773983 4.816204 23 C 7.398527 5.388164 5.486579 14.502761 4.332895 24 C 2.454675 6.708618 8.609467 5.395591 5.555433 25 C 6.400044 1.323738 1.353564 11.740713 4.126173 26 C 3.744736 7.874826 9.663828 4.833288 6.839285 27 C 2.832084 6.533999 8.614510 4.833662 5.624619 28 C 4.879700 8.737872 10.593558 3.511325 7.940690 29 C 4.217399 7.546275 9.641862 3.511309 6.917346 30 C 5.073885 8.595369 10.588076 2.592014 7.979787 31 C 6.468531 9.728603 11.726580 1.163399 9.297897 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971092 2.732558 4.162030 9.472622 2.161034 34 H 4.073253 3.303456 3.919512 11.130265 2.194551 35 H 2.800212 5.292552 7.171690 9.324207 2.831203 36 H 4.064202 5.514765 6.981144 11.070524 2.769908 37 H 3.253512 6.388646 7.984478 10.137277 3.502509 38 H 3.791048 1.918970 4.050318 9.732386 1.934193 39 H 5.277272 3.548286 4.951697 11.529044 2.710643 40 H 7.586063 6.077389 5.799652 15.069927 4.730404 41 H 7.579706 5.307381 5.847978 13.991610 4.714263 42 H 6.414321 3.228223 2.153102 12.899537 4.011330 43 H 3.359212 7.329325 8.687060 7.745220 5.835015 44 H 7.101380 2.103291 2.150387 11.898627 4.960478 45 H 4.108445 8.273254 9.903797 5.634089 7.126639 46 H 2.452415 5.808120 7.969638 5.652281 4.850129 47 H 5.845861 9.678908 11.457215 3.494545 8.916812 48 H 4.846292 7.696543 9.852560 3.494774 7.247769 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587005 6.197630 4.757831 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582792 7.052456 5.333106 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711951 8.344803 6.612008 4.731268 27 C 5.224578 5.847221 7.072574 5.375667 4.124305 28 C 7.364726 7.843505 9.450381 7.687262 5.979220 29 C 6.587303 7.114773 8.343140 6.648658 5.509908 30 C 7.548364 8.024817 9.455168 7.708299 6.310055 31 C 8.922859 9.347711 10.754838 9.014321 7.720508 32 H 1.094245 2.814697 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766740 3.870757 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626443 43 H 4.948404 5.464099 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359033 6.879079 8.609555 6.922012 4.861908 46 H 4.573183 5.258298 6.231640 4.612140 3.718026 47 H 8.303658 8.740485 10.432161 8.663677 6.875380 48 H 7.050529 7.552790 8.594985 6.975287 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299013 6.832943 4.530033 4.985247 22 C 6.664058 7.300777 1.373746 8.017092 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174915 25 C 4.906907 4.337297 7.253849 5.578287 5.069973 26 C 9.134339 9.162821 2.510949 10.499932 10.528428 27 C 8.129778 7.592931 2.482733 9.429856 8.963022 28 C 10.331748 10.158940 3.780363 11.689535 11.537150 29 C 9.451421 8.762186 3.762700 10.734366 10.121740 30 C 10.479805 9.985240 4.273612 11.801958 11.358467 31 C 11.825693 11.203400 5.702207 13.133291 12.566738 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748345 34 H 2.893780 4.122798 4.799491 4.169900 5.117262 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346744 3.011415 5.347139 4.128570 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790500 7.109227 4.386671 5.355546 43 H 7.582529 8.339969 2.220425 8.924873 9.593253 44 H 5.794320 4.888787 7.956046 6.362379 5.528000 45 H 9.254836 9.552132 2.745106 10.623696 10.892633 46 H 7.371370 6.637294 2.671093 8.625680 7.994827 47 H 11.260848 11.187181 4.655543 12.627794 12.564472 48 H 9.793124 8.846768 4.630079 11.020845 10.172424 21 22 23 24 25 21 C 0.000000 22 C 6.881907 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827615 2.538461 9.809947 0.000000 25 C 2.090980 7.665365 5.625298 7.948190 0.000000 26 C 8.869144 3.026384 11.110375 1.403718 9.062882 27 C 7.996320 3.776908 9.773102 1.403218 7.763329 28 C 9.908418 4.409871 12.216131 2.425840 9.888834 29 C 9.132400 4.958866 11.008129 2.426748 8.707879 30 C 10.032659 5.218558 12.175432 2.803577 9.731566 31 C 11.259255 6.623474 13.446252 4.232192 10.808400 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826938 6.131359 4.664270 3.871316 34 H 2.646437 4.615836 5.108658 6.064871 4.137499 35 H 6.403970 4.873248 5.722727 4.902777 6.523930 36 H 6.147267 5.781240 4.315747 6.398496 6.582058 37 H 7.005553 4.632299 5.935099 5.352405 7.591964 38 H 3.674878 5.668583 5.125127 5.630427 3.138569 39 H 4.680240 7.284717 3.372950 7.430686 4.273569 40 H 5.044405 8.517359 2.162736 9.989481 6.329239 41 H 5.767357 9.439580 2.145524 9.847001 5.532919 42 H 1.081130 6.952302 5.157144 8.219126 3.150568 43 H 7.618050 1.080610 9.826926 2.948440 8.470736 44 H 3.136696 8.482503 6.216929 8.509210 1.081487 45 H 9.018282 2.729623 11.352685 2.165551 9.438742 46 H 7.395791 4.042901 8.870586 2.147512 7.057122 47 H 10.758842 5.069039 13.205105 3.408739 10.799479 48 H 9.461169 5.900689 11.162480 3.409931 8.811377 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143536 8.076899 7.522891 8.394714 33 H 5.737288 4.985689 6.842652 6.223800 7.057525 34 H 7.087446 6.531969 8.309357 7.839574 8.647161 35 H 6.243200 4.689269 7.183878 5.876910 7.031762 36 H 7.694166 6.366675 8.754322 7.608194 8.721876 37 H 6.515630 5.540874 7.612557 6.793041 7.738461 38 H 6.950317 5.295609 7.808295 6.372793 7.561275 39 H 8.816593 7.037912 9.704906 8.114781 9.397447 40 H 11.155677 10.252740 12.394144 11.584671 12.596348 41 H 11.226107 9.504227 12.161907 10.585113 11.875159 42 H 9.192569 8.547959 10.312002 9.739879 10.566377 43 H 2.918971 4.322935 4.254899 5.323125 5.299480 44 H 9.622562 8.174526 10.336523 8.997590 10.053729 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375627 3.252962 0.000000 34 H 10.008975 2.605516 1.778923 0.000000 35 H 8.273444 3.059628 4.266717 4.747886 0.000000 36 H 10.001521 2.495852 4.718873 4.526875 1.776025 37 H 9.047413 2.476030 4.855839 4.878031 1.774296 38 H 8.729638 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319926 4.529530 4.581903 3.540352 40 H 13.954414 4.494531 6.149403 4.651211 6.434443 41 H 13.020485 5.807069 6.601174 6.116758 5.550741 42 H 11.839091 4.907537 3.584445 2.546366 6.838152 43 H 6.633716 5.144525 4.666049 5.396514 5.930007 44 H 11.033597 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840287 5.920925 7.093383 6.713306 46 H 4.596591 5.578246 4.518454 6.038734 3.823325 47 H 2.676191 8.953781 7.720543 9.141077 8.206118 48 H 2.676153 8.052315 6.726633 8.371780 6.088292 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929041 6.135529 6.056554 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410178 7.181037 4.505611 5.348150 4.682229 43 H 6.816210 5.593054 6.662764 8.345202 9.357187 44 H 7.267648 8.338407 3.663386 4.659115 7.148414 45 H 8.007974 6.736565 7.464780 9.317937 11.190508 46 H 5.532263 4.920590 4.403353 6.025978 9.500968 47 H 9.741786 8.530471 8.831875 10.759924 13.294366 48 H 7.851334 7.199979 6.471330 8.093524 11.928973 41 42 43 44 45 41 H 0.000000 42 H 6.227504 0.000000 43 H 10.484702 7.616173 0.000000 44 H 5.801613 4.167719 9.289880 0.000000 45 H 11.662315 9.219394 2.255157 10.080926 0.000000 46 H 8.488824 8.010608 4.795827 7.443597 4.298394 47 H 13.211275 11.115135 4.702439 11.253966 2.452106 48 H 10.531209 10.157160 6.345177 8.983185 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710738537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2972. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 350 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2972. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2531 2037. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000010 -0.000001580 -0.000001057 2 9 -0.000000039 -0.000000390 -0.000000430 3 9 -0.000000392 0.000001974 -0.000000067 4 8 -0.000000061 0.000000828 0.000000304 5 7 0.000000482 -0.000000170 0.000001299 6 7 -0.000000071 -0.000000390 -0.000000645 7 7 0.000000342 0.000000421 0.000001850 8 7 0.000000671 0.000000169 0.000002310 9 7 0.000000139 -0.000000532 0.000000048 10 6 -0.000000033 0.000000314 0.000000043 11 6 -0.000000213 -0.000000000 -0.000000785 12 6 0.000000198 -0.000000334 0.000000592 13 6 -0.000000149 0.000000748 0.000000011 14 6 -0.000000488 0.000000682 -0.000001309 15 6 -0.000000145 -0.000000589 -0.000000795 16 6 -0.000000121 0.000000377 -0.000000173 17 6 -0.000000249 0.000001564 0.000000186 18 6 0.000000018 -0.000001058 -0.000000688 19 6 -0.000000209 0.000000780 -0.000000240 20 6 -0.000000320 0.000001985 0.000000183 21 6 0.000000583 -0.000000390 0.000001748 22 6 0.000000080 -0.000001736 -0.000000966 23 6 -0.000000304 0.000001588 -0.000000052 24 6 -0.000000009 -0.000000961 -0.000000575 25 6 0.000000505 0.000000548 0.000002450 26 6 0.000000128 -0.000001588 -0.000000673 27 6 -0.000000026 -0.000000209 -0.000000280 28 6 0.000000158 -0.000001475 -0.000000544 29 6 -0.000000008 -0.000000102 -0.000000107 30 6 0.000000090 -0.000000738 -0.000000235 31 6 0.000000037 -0.000000660 -0.000000051 32 1 -0.000000223 -0.000000319 -0.000001030 33 1 0.000000297 -0.000000664 0.000000637 34 1 0.000000253 -0.000000838 0.000000360 35 1 -0.000000483 0.000001006 -0.000001104 36 1 -0.000000572 0.000001091 -0.000001333 37 1 -0.000000602 0.000000449 -0.000001906 38 1 0.000000077 0.000000865 0.000000875 39 1 -0.000000249 0.000001865 0.000000371 40 1 -0.000000202 0.000000466 -0.000000413 41 1 -0.000000399 0.000002613 0.000000333 42 1 0.000000544 -0.000000806 0.000001584 43 1 0.000000154 -0.000002334 -0.000001029 44 1 0.000000606 0.000000935 0.000002888 45 1 0.000000166 -0.000002174 -0.000000878 46 1 -0.000000103 0.000000278 -0.000000194 47 1 0.000000198 -0.000001984 -0.000000606 48 1 -0.000000068 0.000000473 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002888 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000018 Search for a local minimum. Step number 203 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 1.09D-11 DEPred=-2.19D-11 R=-4.98D-01 Trust test=-4.98D-01 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-5.50600587D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 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0.00000 0.00000 0.00000 0.00000 0.00980 D103 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00348 D104 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D105 3.13798 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D106 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D108 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13437 0.00000 0.00000 -0.00000 -0.00000 3.13437 D112 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.918852D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595308 2.560100 2 9 0 -3.572669 -1.272250 1.666719 3 9 0 -6.950208 -1.307323 -1.571066 4 8 0 -0.926173 0.488280 -1.189495 5 7 0 -2.337239 2.045235 0.855955 6 7 0 1.552295 -0.731094 0.280558 7 7 0 -2.056177 2.825215 -0.211360 8 7 0 -3.813778 3.660745 0.926639 9 7 0 8.536329 1.812228 -1.368953 10 6 0 -1.598768 -0.113593 -0.111401 11 6 0 -0.842051 -1.436834 0.230536 12 6 0 -1.565809 0.843145 1.104091 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675955 -2.318605 -1.010134 15 6 0 0.497080 -1.198522 0.876671 16 6 0 -3.964459 -0.998943 0.401765 17 6 0 -3.519976 -0.193057 -1.784362 18 6 0 2.634596 -0.650797 1.128937 19 6 0 -5.275869 -1.299028 0.071129 20 6 0 -4.827798 -0.476998 -2.166569 21 6 0 -3.386769 2.555519 1.518529 22 6 0 2.388950 -1.078355 2.411135 23 6 0 -5.685241 -1.026163 -1.225821 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971891 3.777371 -0.126813 26 6 0 5.071615 -0.109715 1.399181 27 6 0 3.974861 0.359458 -0.700554 28 6 0 6.261754 0.388685 0.895830 29 6 0 5.160097 0.859928 -1.215731 30 6 0 6.313194 0.878184 -0.418284 31 6 0 7.538588 1.392829 -0.942203 32 1 0 -1.464043 -1.965962 0.958905 33 1 0 -0.528800 1.131600 1.293851 34 1 0 -1.974403 0.369043 1.996208 35 1 0 -0.042108 -1.822176 -1.746414 36 1 0 -1.646870 -2.529401 -1.465633 37 1 0 -0.212392 -3.269226 -0.733903 38 1 0 -1.187103 1.430076 -1.201687 39 1 0 -2.826933 0.228598 -2.503492 40 1 0 -5.949626 -1.729860 0.802070 41 1 0 -5.179905 -0.279709 -3.172796 42 1 0 -3.793317 2.101924 2.411733 43 1 0 3.058313 -1.114288 3.258708 44 1 0 -3.024258 4.579913 -0.849861 45 1 0 5.054349 -0.489731 2.415194 46 1 0 3.078592 0.343237 -1.310224 47 1 0 7.153847 0.399475 1.512837 48 1 0 5.198787 1.238047 -2.231841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610431 4.273331 6.297522 0.000000 5 N 5.076688 3.631711 6.197544 2.932418 0.000000 6 N 2.562273 5.336623 8.720844 3.129015 4.813269 7 N 5.930688 4.755643 6.548146 2.773971 1.351490 8 N 7.158668 4.994026 6.384154 4.783390 2.189758 9 N 9.352237 12.859126 15.798901 9.556359 11.101305 10 C 3.861748 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673157 2.969668 6.385352 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916886 4.080606 6.379937 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231486 1.352148 3.591915 3.738332 3.481545 17 C 6.260155 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261433 9.979455 4.399057 5.662354 19 C 6.538940 2.333991 2.345268 4.868624 4.520575 20 C 7.406454 4.111189 2.355565 4.136316 4.658347 21 C 5.961515 3.835145 6.096331 4.202547 1.341979 22 C 1.712090 6.011044 10.155305 5.138961 5.874713 23 C 7.499630 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641532 11.139098 5.197337 6.619284 25 C 7.073821 5.392250 6.615662 4.016512 2.090195 26 C 4.702538 8.726208 12.441096 6.559902 7.734987 27 C 4.976473 8.076611 11.085715 4.927047 6.716187 28 C 6.077492 10.003442 13.546881 7.484972 8.757193 29 C 6.293999 9.440121 12.307832 6.097663 7.868092 30 C 6.766618 10.329660 13.491597 7.290763 8.821320 31 C 8.191202 11.720458 14.751661 8.516546 10.059372 32 H 2.768307 2.329923 6.077217 3.305788 4.106430 33 H 3.272563 3.896493 7.442484 2.595915 2.072904 34 H 3.416609 2.314489 6.347777 3.355846 2.059477 35 H 4.387103 4.941331 6.929478 2.535732 5.195846 36 H 4.784281 3.885969 5.443343 3.114813 5.176261 37 H 3.821647 4.587195 7.067395 3.851740 5.940212 38 H 5.206646 4.606652 6.390866 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225283 41 H 8.361935 5.195118 2.599135 4.755788 5.451325 42 H 5.869997 3.462482 6.119772 4.877827 2.131624 43 H 2.446471 6.821238 11.114606 6.183111 6.698342 44 H 8.006806 6.393883 7.112859 4.610724 3.131517 45 H 4.433281 8.694710 12.675493 7.051024 7.968240 46 H 4.908832 7.463997 10.167065 4.009209 6.076212 47 H 6.775795 10.857093 14.537812 8.520400 9.655088 48 H 7.117698 9.921632 12.430350 6.258096 8.183991 6 7 8 9 10 6 N 0.000000 7 N 5.090225 0.000000 8 N 6.964224 2.254399 0.000000 9 N 7.613547 10.703613 12.696925 0.000000 10 C 3.234832 2.975870 4.497713 10.392805 0.000000 11 C 2.496691 4.453586 5.941467 10.053297 1.562213 12 C 3.588734 2.428883 3.608840 10.445490 1.547209 13 C 4.674937 3.425755 4.407559 11.835109 1.535057 14 C 3.025091 5.385344 7.024930 10.102411 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524583 4.317598 4.691577 12.934753 2.577534 17 C 5.502847 3.704998 4.720978 12.228991 2.548756 18 C 1.377523 5.990192 7.759630 6.865595 4.443917 19 C 6.854943 5.239809 5.241084 14.231323 3.867771 20 C 6.838026 4.733850 5.264703 13.582218 3.844791 21 C 6.060425 2.199029 1.324461 12.290252 3.602469 22 C 2.315154 6.471050 7.945856 7.773982 4.816207 23 C 7.398526 5.388168 5.486581 14.502759 4.332896 24 C 2.454675 6.708610 8.609461 5.395591 5.555431 25 C 6.400037 1.323738 1.353564 11.740691 4.126173 26 C 3.744735 7.874838 9.663844 4.833288 6.839289 27 C 2.832086 6.533963 8.614473 4.833662 5.624608 28 C 4.879700 8.737879 10.593568 3.511325 7.940693 29 C 4.217400 7.546239 9.641823 3.511309 6.917336 30 C 5.073885 8.595354 10.588061 2.592014 7.979783 31 C 6.468531 9.728585 11.726561 1.163399 9.297893 32 H 3.329167 4.967446 6.097715 10.940799 2.143590 33 H 2.971086 2.732558 4.162031 9.472610 2.161034 34 H 4.073249 3.303456 3.919513 11.130255 2.194551 35 H 2.800214 5.292551 7.171689 9.324213 2.831203 36 H 4.064204 5.514766 6.981144 11.070530 2.769908 37 H 3.253516 6.388646 7.984477 10.137286 3.502509 38 H 3.791044 1.918970 4.050317 9.732376 1.934193 39 H 5.277271 3.548288 4.951696 11.529041 2.710643 40 H 7.586062 6.077392 5.799654 15.069924 4.730404 41 H 7.579705 5.307384 5.847978 13.991609 4.714263 42 H 6.414317 3.228223 2.153102 12.899522 4.011330 43 H 3.359212 7.329329 8.687066 7.745219 5.835017 44 H 7.101373 2.103291 2.150387 11.898601 4.960478 45 H 4.108443 8.273284 9.903834 5.634089 7.126649 46 H 2.452418 5.808060 7.969578 5.652281 4.850109 47 H 5.845860 9.678926 11.457238 3.494545 8.916818 48 H 4.846294 7.696488 9.852501 3.494774 7.247754 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458238 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587009 6.197632 4.757829 2.438891 23 C 5.074063 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582788 7.052454 5.333108 3.584987 25 C 5.643744 3.478775 4.235296 6.573621 6.148192 26 C 6.172392 6.711961 8.344807 6.612001 4.731267 27 C 5.224580 5.847198 7.072566 5.375681 4.124306 28 C 7.364726 7.843511 9.450383 7.687257 5.979219 29 C 6.587305 7.114750 8.343132 6.648672 5.509908 30 C 7.548364 8.024808 9.455165 7.708304 6.310055 31 C 8.922859 9.347702 10.754835 9.014326 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931635 6.400639 5.626444 43 H 4.948404 5.464103 7.199071 5.798116 3.498729 44 H 6.490804 4.461888 5.034050 7.289017 6.983628 45 H 6.359030 6.879103 8.609563 6.921996 4.861907 46 H 4.573186 5.258259 6.231626 4.612166 3.718028 47 H 8.303656 8.740499 10.432166 8.663667 6.875379 48 H 7.050532 7.552757 8.594973 6.975308 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299012 6.832941 4.530034 4.985246 22 C 6.664059 7.300778 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274902 9.174914 25 C 4.906910 4.337299 7.253846 5.578291 5.069976 26 C 9.134342 9.162824 2.510949 10.499934 10.528431 27 C 8.129771 7.592924 2.482733 9.429851 8.963017 28 C 10.331750 10.158942 3.780362 11.689537 11.537152 29 C 9.451414 8.762180 3.762700 10.734360 10.121735 30 C 10.479802 9.985237 4.273612 11.801956 11.358465 31 C 11.825689 11.203398 5.702207 13.133288 12.566736 32 H 2.738177 3.859478 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634723 5.471532 5.748346 34 H 2.893779 4.122798 4.799491 4.169900 5.117261 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347140 4.128570 3.849931 37 H 4.530114 4.637499 4.293213 5.492592 5.581312 38 H 4.023046 2.901098 4.936317 5.078000 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699276 4.790498 7.109227 4.386669 5.355543 43 H 7.582530 8.339971 2.220425 8.924874 9.593254 44 H 5.794324 4.888790 7.956042 6.362384 5.528004 45 H 9.254842 9.552139 2.745106 10.623701 10.892638 46 H 7.371358 6.637283 2.671094 8.625671 7.994818 47 H 11.260852 11.187186 4.655543 12.627798 12.564476 48 H 9.793114 8.846758 4.630079 11.020836 10.172416 21 22 23 24 25 21 C 0.000000 22 C 6.881912 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827609 2.538461 9.809946 0.000000 25 C 2.090980 7.665368 5.625303 7.948182 0.000000 26 C 8.869159 3.026385 11.110377 1.403718 9.062896 27 C 7.996287 3.776907 9.773097 1.403218 7.763290 28 C 9.908427 4.409871 12.216133 2.425840 9.888842 29 C 9.132367 4.958865 11.008125 2.426748 8.707838 30 C 10.032646 5.218557 12.175430 2.803577 9.731549 31 C 11.259240 6.623473 13.446250 4.232192 10.808380 32 H 4.945083 4.212170 4.845077 5.688502 6.036412 33 H 3.200939 3.826943 6.131360 4.664265 3.871316 34 H 2.646437 4.615840 5.108658 6.064868 4.137499 35 H 6.403969 4.873246 5.722727 4.902779 6.523930 36 H 6.147267 5.781238 4.315747 6.398498 6.582059 37 H 7.005553 4.632295 5.935099 5.352408 7.591964 38 H 3.674877 5.668586 5.125128 5.630423 3.138568 39 H 4.680239 7.284718 3.372950 7.430686 4.273570 40 H 5.044406 8.517359 2.162736 9.989480 6.329244 41 H 5.767355 9.439581 2.145524 9.847001 5.532923 42 H 1.081130 6.952309 5.157141 8.219122 3.150568 43 H 7.618057 1.080610 9.826927 2.948439 8.470740 44 H 3.136696 8.482507 6.216934 8.509201 1.081487 45 H 9.018317 2.729624 11.352689 2.165551 9.438776 46 H 7.395737 4.042900 8.870578 2.147512 7.057059 47 H 10.758863 5.069039 13.205108 3.408739 10.799500 48 H 9.461119 5.900688 11.162472 3.409931 8.811316 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522893 8.394714 33 H 5.737300 4.985661 6.842659 6.223774 7.057515 34 H 7.087456 6.531949 8.309363 7.839554 8.647154 35 H 6.243193 4.689285 7.183874 5.876925 7.031767 36 H 7.694159 6.366688 8.754318 7.608207 8.721881 37 H 6.515618 5.540897 7.612549 6.793063 7.738468 38 H 6.950326 5.295586 7.808300 6.372772 7.561268 39 H 8.816597 7.037906 9.704909 8.114774 9.397446 40 H 11.155679 10.252735 12.394145 11.584665 12.596345 41 H 11.226110 9.504223 12.161909 10.585108 11.875158 42 H 9.192585 8.547929 10.312012 9.739849 10.566366 43 H 2.918972 4.322933 4.254899 5.323123 5.299478 44 H 9.622576 8.174485 10.336530 8.997545 10.053710 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375616 3.252961 0.000000 34 H 10.008966 2.605516 1.778923 0.000000 35 H 8.273450 3.059628 4.266717 4.747886 0.000000 36 H 10.001526 2.495852 4.718873 4.526875 1.776026 37 H 9.047421 2.476030 4.855838 4.878031 1.774296 38 H 8.729629 4.034592 2.598107 3.460081 3.490686 39 H 10.546900 4.319926 4.529530 4.581902 3.540352 40 H 13.954412 4.494530 6.149403 4.651210 6.434443 41 H 13.020484 5.807068 6.601174 6.116757 5.550741 42 H 11.839078 4.907537 3.584446 2.546366 6.838151 43 H 6.633714 5.144525 4.666054 5.396518 5.930006 44 H 11.033574 6.968098 4.765887 5.189772 7.119254 45 H 4.581221 6.840283 5.920953 7.093406 6.713291 46 H 4.596591 5.578250 4.518407 6.038701 3.823355 47 H 2.676191 8.953779 7.720559 9.141090 8.206109 48 H 2.676153 8.052318 6.726595 8.371751 6.088315 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289802 4.769812 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348148 4.682228 43 H 6.816208 5.593050 6.662768 8.345203 9.357188 44 H 7.267649 8.338407 3.663385 4.659117 7.148419 45 H 8.007960 6.736539 7.464799 9.317944 11.190513 46 H 5.532287 4.920631 4.403312 6.025965 9.500960 47 H 9.741777 8.530456 8.831887 10.759929 13.294370 48 H 7.851354 7.200012 6.471297 8.093514 11.928964 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484703 7.616181 0.000000 44 H 5.801617 4.167719 9.289884 0.000000 45 H 11.662320 9.219430 2.255161 10.080961 0.000000 46 H 8.488817 8.010560 4.795825 7.443530 4.298394 47 H 13.211279 11.115158 4.702440 11.253988 2.452106 48 H 10.531202 10.157115 6.345174 8.983118 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711800337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 846. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2401 757. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 -0.000001593 -0.000001101 2 9 -0.000000019 -0.000000390 -0.000000404 3 9 -0.000000389 0.000001977 -0.000000066 4 8 -0.000000090 0.000000859 0.000000335 5 7 0.000000245 -0.000000062 0.000001360 6 7 -0.000000157 -0.000000440 -0.000000669 7 7 0.000000585 0.000000511 0.000001675 8 7 0.000000730 -0.000000012 0.000002619 9 7 0.000000156 -0.000000536 0.000000040 10 6 -0.000000088 0.000000328 0.000000029 11 6 -0.000000201 0.000000003 -0.000000763 12 6 0.000000272 -0.000000475 0.000000542 13 6 -0.000000139 0.000000771 0.000000028 14 6 -0.000000476 0.000000674 -0.000001306 15 6 -0.000000084 -0.000000573 -0.000000793 16 6 -0.000000130 0.000000396 -0.000000235 17 6 -0.000000223 0.000001572 0.000000227 18 6 -0.000000034 -0.000001066 -0.000000758 19 6 -0.000000205 0.000000782 -0.000000246 20 6 -0.000000332 0.000001985 0.000000169 21 6 0.000000429 -0.000000296 0.000001795 22 6 0.000000059 -0.000001739 -0.000000850 23 6 -0.000000311 0.000001573 -0.000000030 24 6 0.000000066 -0.000000943 -0.000000541 25 6 0.000000486 0.000000406 0.000002330 26 6 0.000000179 -0.000001571 -0.000000647 27 6 -0.000000018 -0.000000195 -0.000000355 28 6 0.000000135 -0.000001415 -0.000000649 29 6 0.000000139 -0.000000116 -0.000000054 30 6 0.000000170 -0.000000708 -0.000000283 31 6 -0.000000163 -0.000000735 0.000000039 32 1 -0.000000213 -0.000000318 -0.000001032 33 1 0.000000299 -0.000000644 0.000000634 34 1 0.000000244 -0.000000833 0.000000360 35 1 -0.000000496 0.000000998 -0.000001088 36 1 -0.000000559 0.000001087 -0.000001335 37 1 -0.000000609 0.000000454 -0.000001912 38 1 0.000000081 0.000000877 0.000000890 39 1 -0.000000252 0.000001872 0.000000365 40 1 -0.000000197 0.000000466 -0.000000418 41 1 -0.000000400 0.000002617 0.000000327 42 1 0.000000593 -0.000000760 0.000001483 43 1 0.000000173 -0.000002331 -0.000001009 44 1 0.000000612 0.000000969 0.000002857 45 1 0.000000143 -0.000002136 -0.000000865 46 1 -0.000000119 0.000000240 -0.000000205 47 1 0.000000173 -0.000001959 -0.000000588 48 1 -0.000000082 0.000000428 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002857 RMS 0.000000896 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 0.000000045 Search for a local minimum. Step number 204 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -5.91D-12 DEPred=-3.92D-12 R= 1.51D+00 Trust test= 1.51D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-4.07761923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00001 0.00001 3.12069 D3 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D4 3.13416 -0.00000 0.00000 0.00001 0.00001 3.13417 D5 -2.80321 0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 -0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 -0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 -0.00000 0.00000 -0.00000 -0.00000 3.11056 D9 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000371 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.881527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763579 -1.595298 2.560092 2 9 0 -3.572667 -1.272270 1.666705 3 9 0 -6.950204 -1.307314 -1.571083 4 8 0 -0.926175 0.488304 -1.189484 5 7 0 -2.337252 2.045226 0.855982 6 7 0 1.552300 -0.731095 0.280549 7 7 0 -2.056196 2.825218 -0.211326 8 7 0 -3.813796 3.660730 0.926689 9 7 0 8.536346 1.812185 -1.368968 10 6 0 -1.598769 -0.113585 -0.111399 11 6 0 -0.842048 -1.436828 0.230523 12 6 0 -1.565816 0.843137 1.104104 13 6 0 -3.049142 -0.441379 -0.492669 14 6 0 -0.675949 -2.318585 -1.010156 15 6 0 0.497083 -1.198520 0.876661 16 6 0 -3.964458 -0.998949 0.401754 17 6 0 -3.519976 -0.193035 -1.784363 18 6 0 2.634597 -0.650792 1.128932 19 6 0 -5.275867 -1.299034 0.071114 20 6 0 -4.827796 -0.476976 -2.166575 21 6 0 -3.386781 2.555500 1.518566 22 6 0 2.388947 -1.078343 2.411131 23 6 0 -5.685238 -1.026155 -1.225833 24 6 0 3.909278 -0.131163 0.612457 25 6 0 -2.971915 3.777369 -0.126767 26 6 0 5.071593 -0.109621 1.399212 27 6 0 3.974894 0.359356 -0.700596 28 6 0 6.261736 0.388769 0.895858 29 6 0 5.160134 0.859814 -1.215775 30 6 0 6.313205 0.878162 -0.418294 31 6 0 7.538602 1.392796 -0.942215 32 1 0 -1.464038 -1.965967 0.958887 33 1 0 -0.528808 1.131596 1.293868 34 1 0 -1.974407 0.369023 1.996215 35 1 0 -0.042104 -1.822146 -1.746431 36 1 0 -1.646864 -2.529379 -1.465658 37 1 0 -0.212383 -3.269208 -0.733936 38 1 0 -1.187111 1.430099 -1.201665 39 1 0 -2.826934 0.228631 -2.503487 40 1 0 -5.949623 -1.729877 0.802049 41 1 0 -5.179903 -0.279675 -3.172799 42 1 0 -3.793323 2.101894 2.411767 43 1 0 3.058307 -1.114280 3.258706 44 1 0 -3.024289 4.579918 -0.849806 45 1 0 5.054304 -0.489548 2.415257 46 1 0 3.078644 0.343063 -1.310292 47 1 0 7.153808 0.399633 1.512894 48 1 0 5.198845 1.237851 -2.231914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439090 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610422 4.273330 6.297522 0.000000 5 N 5.076668 3.631707 6.197540 2.932418 0.000000 6 N 2.562273 5.336627 8.720846 3.129021 4.813283 7 N 5.930670 4.755638 6.548136 2.773970 1.351490 8 N 7.158645 4.994022 6.384151 4.783391 2.189757 9 N 9.352238 12.859135 15.798904 9.556369 11.101344 10 C 3.861739 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673139 2.969666 6.385351 2.407404 1.449722 13 C 5.018738 2.372205 4.138974 2.420093 2.916994 14 C 3.916894 4.080604 6.379936 2.823720 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307640 16 C 5.231481 1.352148 3.591915 3.738331 3.481541 17 C 6.260150 3.616268 3.612973 2.746981 3.657878 18 C 2.537916 6.261435 9.979455 4.399056 5.662358 19 C 6.538937 2.333992 2.345268 4.868624 4.520570 20 C 7.406450 4.111189 2.355565 4.136317 4.658344 21 C 5.961492 3.835142 6.096331 4.202549 1.341979 22 C 1.712089 6.011041 10.155304 5.138954 5.874702 23 C 7.499627 3.590308 1.341039 4.994356 4.997635 24 C 3.978994 7.641536 11.139100 5.197340 6.619298 25 C 7.073802 5.392243 6.615651 4.016512 2.090194 26 C 4.702538 8.726199 12.441091 6.559885 7.734950 27 C 4.976474 8.076632 11.085725 4.927080 6.716269 28 C 6.077493 10.003436 13.546876 7.484960 8.757170 29 C 6.294000 9.440142 12.307842 6.097694 7.868174 30 C 6.766619 10.329668 13.491599 7.290772 8.821350 31 C 8.191203 11.720467 14.751664 8.516555 10.059407 32 H 2.768309 2.329922 6.077219 3.305788 4.106429 33 H 3.272543 3.896492 7.442483 2.595912 2.072904 34 H 3.416590 2.314488 6.347777 3.355846 2.059476 35 H 4.387109 4.941329 6.929477 2.535735 5.195847 36 H 4.784288 3.885967 5.443342 3.114815 5.176260 37 H 3.821662 4.587194 7.067395 3.851742 5.940212 38 H 5.206634 4.606650 6.390864 0.977350 2.436210 39 H 6.469802 4.494366 4.497763 2.325278 3.850434 40 H 6.940887 2.570400 2.609880 5.841366 5.225279 41 H 8.361931 5.195118 2.599135 4.755789 5.451322 42 H 5.869973 3.462482 6.119779 4.877829 2.131624 43 H 2.446470 6.821235 11.114604 6.183104 6.698329 44 H 8.006787 6.393876 7.112845 4.610723 3.131517 45 H 4.433281 8.694689 12.675483 7.050992 7.968156 46 H 4.908833 7.464030 10.167082 4.009273 6.076350 47 H 6.775795 10.857080 14.537804 8.520378 9.655036 48 H 7.117699 9.921661 12.430365 6.258143 8.184114 6 7 8 9 10 6 N 0.000000 7 N 5.090240 0.000000 8 N 6.964238 2.254399 0.000000 9 N 7.613546 10.703659 12.696975 0.000000 10 C 3.234838 2.975868 4.497714 10.392816 0.000000 11 C 2.496690 4.453586 5.941468 10.053295 1.562213 12 C 3.588746 2.428883 3.608839 10.445516 1.547208 13 C 4.674941 3.425749 4.407559 11.835117 1.535057 14 C 3.025085 5.385343 7.024931 10.102395 2.553700 15 C 1.298968 4.888089 6.496036 8.873384 2.558503 16 C 5.524586 4.317590 4.691574 12.934761 2.577534 17 C 5.502850 3.704990 4.720979 12.228996 2.548756 18 C 1.377523 5.990199 7.759633 6.865595 4.443917 19 C 6.854946 5.239801 5.241080 14.231329 3.867770 20 C 6.838028 4.733841 5.264702 13.582221 3.844791 21 C 6.060438 2.199030 1.324460 12.290294 3.602470 22 C 2.315154 6.471040 7.945842 7.773984 4.816201 23 C 7.398528 5.388158 5.486578 14.502763 4.332895 24 C 2.454675 6.708628 8.609476 5.395591 5.555435 25 C 6.400053 1.323738 1.353564 11.740745 4.126171 26 C 3.744738 7.874801 9.663797 4.833288 6.839276 27 C 2.832082 6.534057 8.614570 4.833661 5.624637 28 C 4.879701 8.737856 10.593537 3.511325 7.940684 29 C 4.217397 7.546333 9.641924 3.511309 6.917363 30 C 5.073885 8.595390 10.588098 2.592014 7.979792 31 C 6.468530 9.728627 11.726606 1.163399 9.297903 32 H 3.329166 4.967444 6.097714 10.940796 2.143591 33 H 2.971101 2.732559 4.162029 9.472640 2.161034 34 H 4.073259 3.303456 3.919512 11.130279 2.194551 35 H 2.800208 5.292552 7.171692 9.324197 2.831204 36 H 4.064199 5.514763 6.981144 11.070515 2.769908 37 H 3.253506 6.388646 7.984478 10.137262 3.502509 38 H 3.791054 1.918968 4.050319 9.732399 1.934193 39 H 5.277274 3.548282 4.951698 11.529046 2.710643 40 H 7.586064 6.077384 5.799649 15.069931 4.730403 41 H 7.579707 5.307376 5.847978 13.991611 4.714263 42 H 6.414328 3.228223 2.153102 12.899559 4.011332 43 H 3.359212 7.329318 8.687049 7.745223 5.835011 44 H 7.101389 2.103291 2.150387 11.898662 4.960476 45 H 4.108449 8.273199 9.903729 5.634088 7.126620 46 H 2.452410 5.808219 7.969739 5.652280 4.850161 47 H 5.845862 9.678872 11.457169 3.494545 8.916800 48 H 4.846289 7.696632 9.852656 3.494774 7.247794 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834032 5.829747 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906466 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.586998 6.197628 4.757835 2.438891 23 C 5.074064 5.088468 2.797945 5.177825 6.532326 24 C 4.942240 5.582798 7.052457 5.333104 3.584987 25 C 5.643744 3.478775 4.235290 6.573620 6.148193 26 C 6.172395 6.711932 8.344796 6.612021 4.731269 27 C 5.224575 5.847260 7.072587 5.375642 4.124304 28 C 7.364728 7.843493 9.450376 7.687270 5.979221 29 C 6.587300 7.114809 8.343153 6.648636 5.509906 30 C 7.548363 8.024829 9.455171 7.708292 6.310055 31 C 8.922858 9.347726 10.754842 9.014312 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829550 4.236449 3.133505 35 H 2.167193 4.189389 3.538462 1.091014 2.749589 36 H 2.172195 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788217 3.750411 39 H 3.766741 3.870756 2.131121 3.653092 4.950883 40 H 5.147800 5.092093 3.427726 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931640 6.400641 5.626443 43 H 4.948403 5.464092 7.199066 5.798121 3.498729 44 H 6.490803 4.461887 5.034043 7.289016 6.983630 45 H 6.359038 6.879037 8.609541 6.922040 4.861912 46 H 4.573177 5.258364 6.231663 4.612095 3.718024 47 H 8.303660 8.740460 10.432151 8.663693 6.875382 48 H 7.050525 7.552844 8.595004 6.975252 6.140498 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299015 6.832944 4.530033 4.985248 22 C 6.664057 7.300774 1.373746 8.017091 8.567287 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806561 1.470229 9.274905 9.174916 25 C 4.906902 4.337292 7.253852 5.578281 5.069967 26 C 9.134334 9.162814 2.510949 10.499928 10.528423 27 C 8.129789 7.592941 2.482733 9.429865 8.963030 28 C 10.331744 10.158935 3.780363 11.689532 11.537146 29 C 9.451432 8.762196 3.762700 10.734375 10.121747 30 C 10.479808 9.985242 4.273612 11.801961 11.358468 31 C 11.825697 11.203402 5.702207 13.133294 12.566739 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139901 4.491908 3.634728 5.471531 5.748345 34 H 2.893779 4.122798 4.799493 4.169900 5.117262 35 H 4.547220 3.840708 4.099330 5.565014 4.988873 36 H 3.346743 3.011416 5.347139 4.128569 3.849932 37 H 4.530114 4.637500 4.293213 5.492591 5.581312 38 H 4.023044 2.901096 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699279 4.790504 7.109227 4.386674 5.355550 43 H 7.582526 8.339967 2.220426 8.924872 9.593251 44 H 5.794315 4.888781 7.956050 6.362372 5.527992 45 H 9.254823 9.552121 2.745107 10.623686 10.892624 46 H 7.371390 6.637313 2.671093 8.625695 7.994841 47 H 11.260839 11.187172 4.655543 12.627787 12.564465 48 H 9.793141 8.846783 4.630078 11.020858 10.172436 21 22 23 24 25 21 C 0.000000 22 C 6.881897 0.000000 23 C 5.063881 8.855659 0.000000 24 C 7.827622 2.538461 9.809948 0.000000 25 C 2.090980 7.665357 5.625292 7.948201 0.000000 26 C 8.869115 3.026383 11.110370 1.403718 9.062854 27 C 7.996373 3.776910 9.773109 1.403218 7.763392 28 C 9.908399 4.409871 12.216128 2.425840 9.888816 29 C 9.132454 4.958868 11.008137 2.426748 8.707944 30 C 10.032678 5.218559 12.175434 2.803578 9.731590 31 C 11.259277 6.623474 13.446253 4.232192 10.808429 32 H 4.945082 4.212171 4.845078 5.688501 6.036409 33 H 3.200938 3.826931 6.131358 4.664278 3.871316 34 H 2.646437 4.615829 5.108658 6.064877 4.137498 35 H 6.403972 4.873250 5.722726 4.902774 6.523931 36 H 6.147268 5.781243 4.315747 6.398493 6.582056 37 H 7.005554 4.632305 5.935098 5.352401 7.591964 38 H 3.674879 5.668577 5.125126 5.630431 3.138569 39 H 4.680242 7.284714 3.372950 7.430687 4.273566 40 H 5.044404 8.517358 2.162736 9.989483 6.329233 41 H 5.767358 9.439578 2.145524 9.847001 5.532914 42 H 1.081130 6.952292 5.157147 8.219132 3.150568 43 H 7.618039 1.080610 9.826925 2.948441 8.470728 44 H 3.136696 8.482497 6.216921 8.509222 1.081487 45 H 9.018220 2.729620 11.352676 2.165551 9.438679 46 H 7.395880 4.042903 8.870599 2.147512 7.057227 47 H 10.758801 5.069038 13.205098 3.408739 10.799438 48 H 9.461252 5.900691 11.162491 3.409931 8.811477 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452757 1.428615 32 H 6.808405 6.143532 8.076901 7.522888 8.394713 33 H 5.737265 4.985736 6.842638 6.223844 7.057540 34 H 7.087428 6.532003 8.309346 7.839607 8.647173 35 H 6.243213 4.689242 7.183887 5.876885 7.031754 36 H 7.694178 6.366653 8.754330 7.608172 8.721869 37 H 6.515652 5.540837 7.612571 6.793006 7.738450 38 H 6.950300 5.295644 7.808283 6.372828 7.561285 39 H 8.816587 7.037923 9.704901 8.114791 9.397449 40 H 11.155673 10.252749 12.394141 11.584679 12.596351 41 H 11.226103 9.504233 12.161903 10.585119 11.875160 42 H 9.192541 8.548007 10.311983 9.739929 10.566394 43 H 2.918969 4.322939 4.254899 5.323129 5.299482 44 H 9.622534 8.174593 10.336505 8.997660 10.053755 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410811 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795050 0.000000 33 H 8.375643 3.252962 0.000000 34 H 10.008988 2.605514 1.778923 0.000000 35 H 8.273435 3.059628 4.266718 4.747886 0.000000 36 H 10.001512 2.495852 4.718874 4.526874 1.776025 37 H 9.047400 2.476030 4.855840 4.878030 1.774296 38 H 8.729649 4.034592 2.598105 3.460081 3.490689 39 H 10.546904 4.319928 4.529529 4.581903 3.540353 40 H 13.954417 4.494531 6.149402 4.651210 6.434442 41 H 13.020486 5.807070 6.601173 6.116758 5.550741 42 H 11.839111 4.907537 3.584443 2.546365 6.838153 43 H 6.633718 5.144526 4.666041 5.396507 5.930010 44 H 11.033628 6.968096 4.765888 5.189771 7.119255 45 H 4.581220 6.840293 5.920875 7.093344 6.713333 46 H 4.596591 5.578239 4.518533 6.038791 3.823273 47 H 2.676191 8.953784 7.720513 9.141053 8.206134 48 H 2.676153 8.052309 6.726696 8.371828 6.088253 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822069 0.000000 39 H 3.174315 4.711906 2.413977 0.000000 40 H 4.929040 6.135528 6.056553 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410180 7.181038 4.505613 5.348154 4.682231 43 H 6.816213 5.593060 6.662758 8.345199 9.357186 44 H 7.267646 8.338406 3.663385 4.659110 7.148407 45 H 8.008000 6.736611 7.464746 9.317925 11.190499 46 H 5.532223 4.920523 4.403420 6.025998 9.500982 47 H 9.741802 8.530499 8.831852 10.759914 13.294360 48 H 7.851300 7.199925 6.471384 8.093541 11.928985 41 42 43 44 45 41 H 0.000000 42 H 6.227508 0.000000 43 H 10.484700 7.616161 0.000000 44 H 5.801605 4.167719 9.289873 0.000000 45 H 11.662308 9.219332 2.255150 10.080862 0.000000 46 H 8.488836 8.010689 4.795832 7.443707 4.298394 47 H 13.211268 11.115095 4.702438 11.253923 2.452105 48 H 10.531219 10.157236 6.345182 8.983294 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743430 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710118970 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3136. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3370 687. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 44. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1485 494. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000012 -0.000001524 -0.000000964 2 9 -0.000000084 -0.000000420 -0.000000392 3 9 -0.000000383 0.000001971 -0.000000068 4 8 -0.000000025 0.000000693 0.000000279 5 7 0.000000610 -0.000000161 0.000001394 6 7 -0.000000052 -0.000000321 -0.000000635 7 7 0.000000034 0.000000256 0.000001844 8 7 0.000000431 0.000000067 0.000002110 9 7 0.000000123 -0.000000526 0.000000058 10 6 0.000000046 0.000000248 0.000000049 11 6 -0.000000244 -0.000000016 -0.000000864 12 6 0.000000189 -0.000000239 0.000000694 13 6 -0.000000122 0.000000727 -0.000000041 14 6 -0.000000514 0.000000691 -0.000001339 15 6 -0.000000129 -0.000000572 -0.000000808 16 6 -0.000000141 0.000000372 -0.000000195 17 6 -0.000000253 0.000001548 0.000000167 18 6 0.000000051 -0.000001016 -0.000000634 19 6 -0.000000228 0.000000770 -0.000000227 20 6 -0.000000315 0.000001985 0.000000209 21 6 0.000000742 -0.000000398 0.000001729 22 6 0.000000080 -0.000001797 -0.000001059 23 6 -0.000000300 0.000001600 -0.000000058 24 6 -0.000000027 -0.000000981 -0.000000576 25 6 0.000000790 0.000000860 0.000002600 26 6 0.000000077 -0.000001593 -0.000000666 27 6 -0.000000051 -0.000000235 -0.000000236 28 6 0.000000142 -0.000001542 -0.000000422 29 6 -0.000000122 -0.000000086 -0.000000163 30 6 0.000000060 -0.000000731 -0.000000240 31 6 0.000000212 -0.000000603 -0.000000136 32 1 -0.000000232 -0.000000317 -0.000001031 33 1 0.000000288 -0.000000670 0.000000654 34 1 0.000000275 -0.000000819 0.000000348 35 1 -0.000000464 0.000001013 -0.000001127 36 1 -0.000000578 0.000001107 -0.000001314 37 1 -0.000000592 0.000000456 -0.000001894 38 1 0.000000055 0.000000875 0.000000858 39 1 -0.000000247 0.000001858 0.000000377 40 1 -0.000000208 0.000000466 -0.000000413 41 1 -0.000000402 0.000002611 0.000000336 42 1 0.000000545 -0.000000812 0.000001602 43 1 0.000000138 -0.000002342 -0.000001057 44 1 0.000000582 0.000000952 0.000002871 45 1 0.000000184 -0.000002200 -0.000000910 46 1 -0.000000096 0.000000296 -0.000000187 47 1 0.000000224 -0.000001994 -0.000000604 48 1 -0.000000058 0.000000493 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002871 RMS 0.000000900 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 0.000000058 Search for a local minimum. Step number 205 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 4.09D-11 DEPred=-2.88D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-6.57727227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47671 0.52329 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 0.00000 -0.00000 2.60314 R12 2.50150 0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 -0.00000 0.00000 2.04304 R39 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 -0.00000 0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 -0.00000 0.00000 -0.00000 2.65170 R42 2.04371 0.00000 -0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 -0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 -0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 0.00000 2.64959 R50 2.05011 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.628862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595302 2.560097 2 9 0 -3.572668 -1.272260 1.666712 3 9 0 -6.950206 -1.307320 -1.571075 4 8 0 -0.926174 0.488292 -1.189489 5 7 0 -2.337246 2.045231 0.855968 6 7 0 1.552298 -0.731094 0.280554 7 7 0 -2.056186 2.825217 -0.211343 8 7 0 -3.813788 3.660738 0.926662 9 7 0 8.536337 1.812207 -1.368961 10 6 0 -1.598768 -0.113589 -0.111400 11 6 0 -0.842049 -1.436831 0.230531 12 6 0 -1.565813 0.843142 1.104098 13 6 0 -3.049143 -0.441383 -0.492668 14 6 0 -0.675952 -2.318594 -1.010144 15 6 0 0.497082 -1.198520 0.876667 16 6 0 -3.964459 -0.998947 0.401759 17 6 0 -3.519976 -0.193047 -1.784363 18 6 0 2.634597 -0.650795 1.128935 19 6 0 -5.275868 -1.299032 0.071121 20 6 0 -4.827797 -0.476988 -2.166572 21 6 0 -3.386776 2.555510 1.518547 22 6 0 2.388949 -1.078349 2.411133 23 6 0 -5.685240 -1.026160 -1.225827 24 6 0 3.909276 -0.131163 0.612459 25 6 0 -2.971903 3.777371 -0.126790 26 6 0 5.071605 -0.109670 1.399195 27 6 0 3.974877 0.359409 -0.700574 28 6 0 6.261746 0.388724 0.895842 29 6 0 5.160115 0.859873 -1.215752 30 6 0 6.313200 0.878173 -0.418289 31 6 0 7.538595 1.392812 -0.942209 32 1 0 -1.464040 -1.965964 0.958897 33 1 0 -0.528805 1.131598 1.293860 34 1 0 -1.974406 0.369034 1.996212 35 1 0 -0.042106 -1.822161 -1.746421 36 1 0 -1.646867 -2.529390 -1.465645 37 1 0 -0.212387 -3.269216 -0.733918 38 1 0 -1.187107 1.430087 -1.201676 39 1 0 -2.826933 0.228614 -2.503490 40 1 0 -5.949625 -1.729869 0.802059 41 1 0 -5.179904 -0.279693 -3.172798 42 1 0 -3.793322 2.101909 2.411748 43 1 0 3.058310 -1.114284 3.258707 44 1 0 -3.024272 4.579917 -0.849834 45 1 0 5.054328 -0.489644 2.415224 46 1 0 3.078617 0.343154 -1.310256 47 1 0 7.153829 0.399549 1.512863 48 1 0 5.198815 1.237953 -2.231876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610427 4.273331 6.297522 0.000000 5 N 5.076678 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336625 8.720845 3.129018 4.813276 7 N 5.930679 4.755641 6.548142 2.773971 1.351490 8 N 7.158657 4.994024 6.384152 4.783390 2.189757 9 N 9.352238 12.859131 15.798902 9.556363 11.101325 10 C 3.861744 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673149 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916996 14 C 3.916890 4.080605 6.379936 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231484 1.352148 3.591915 3.738332 3.481544 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261435 9.979455 4.399056 5.662357 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961504 3.835144 6.096330 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138957 5.874709 23 C 7.499629 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641534 11.139099 5.197338 6.619292 25 C 7.073812 5.392248 6.615658 4.016513 2.090195 26 C 4.702538 8.726204 12.441094 6.559894 7.734970 27 C 4.976473 8.076622 11.085720 4.927063 6.716227 28 C 6.077493 10.003440 13.546879 7.484966 8.757183 29 C 6.293999 9.440132 12.307837 6.097678 7.868132 30 C 6.766618 10.329665 13.491598 7.290767 8.821335 31 C 8.191202 11.720463 14.751662 8.516550 10.059390 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272553 3.896493 7.442484 2.595914 2.072904 34 H 3.416600 2.314488 6.347777 3.355846 2.059476 35 H 4.387106 4.941330 6.929477 2.535733 5.195846 36 H 4.784284 3.885968 5.443342 3.114814 5.176260 37 H 3.821654 4.587194 7.067395 3.851740 5.940212 38 H 5.206640 4.606651 6.390866 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869987 3.462482 6.119774 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183108 6.698337 44 H 8.006797 6.393881 7.112854 4.610724 3.131517 45 H 4.433281 8.694701 12.675489 7.051009 7.968201 46 H 4.908832 7.464013 10.167073 4.009239 6.076278 47 H 6.775795 10.857088 14.537808 8.520389 9.655064 48 H 7.117699 9.921646 12.430357 6.258119 8.184051 6 7 8 9 10 6 N 0.000000 7 N 5.090232 0.000000 8 N 6.964231 2.254399 0.000000 9 N 7.613546 10.703635 12.696950 0.000000 10 C 3.234835 2.975870 4.497713 10.392811 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588740 2.428883 3.608840 10.445503 1.547208 13 C 4.674939 3.425753 4.407559 11.835113 1.535057 14 C 3.025088 5.385343 7.024930 10.102402 2.553699 15 C 1.298968 4.888088 6.496036 8.873384 2.558503 16 C 5.524585 4.317595 4.691576 12.934757 2.577534 17 C 5.502848 3.704995 4.720978 12.228993 2.548756 18 C 1.377523 5.990196 7.759632 6.865595 4.443917 19 C 6.854944 5.239806 5.241082 14.231326 3.867771 20 C 6.838026 4.733847 5.264702 13.582219 3.844791 21 C 6.060432 2.199029 1.324460 12.290274 3.602469 22 C 2.315154 6.471045 7.945850 7.773983 4.816204 23 C 7.398527 5.388164 5.486579 14.502760 4.332895 24 C 2.454675 6.708619 8.609469 5.395591 5.555433 25 C 6.400045 1.323738 1.353564 11.740717 4.126173 26 C 3.744736 7.874821 9.663823 4.833288 6.839283 27 C 2.832084 6.534008 8.614520 4.833662 5.624622 28 C 4.879700 8.737868 10.593555 3.511325 7.940689 29 C 4.217399 7.546284 9.641873 3.511309 6.917349 30 C 5.073885 8.595372 10.588080 2.592014 7.979787 31 C 6.468531 9.728606 11.726584 1.163399 9.297898 32 H 3.329166 4.967445 6.097715 10.940797 2.143590 33 H 2.971093 2.732558 4.162030 9.472626 2.161034 34 H 4.073254 3.303456 3.919512 11.130268 2.194551 35 H 2.800211 5.292552 7.171690 9.324205 2.831203 36 H 4.064202 5.514765 6.981143 11.070522 2.769908 37 H 3.253511 6.388646 7.984477 10.137274 3.502509 38 H 3.791048 1.918970 4.050318 9.732387 1.934193 39 H 5.277272 3.548286 4.951696 11.529043 2.710643 40 H 7.586063 6.077389 5.799652 15.069928 4.730404 41 H 7.579706 5.307381 5.847977 13.991609 4.714263 42 H 6.414323 3.228223 2.153102 12.899542 4.011330 43 H 3.359212 7.329324 8.687060 7.745221 5.835015 44 H 7.101380 2.103291 2.150387 11.898630 4.960478 45 H 4.108446 8.273244 9.903786 5.634089 7.126636 46 H 2.452414 5.808136 7.969655 5.652280 4.850134 47 H 5.845861 9.678901 11.457207 3.494545 8.916810 48 H 4.846291 7.696557 9.852576 3.494774 7.247773 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587004 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582793 7.052456 5.333106 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711948 8.344802 6.612010 4.731268 27 C 5.224577 5.847228 7.072576 5.375662 4.124305 28 C 7.364727 7.843503 9.450380 7.687263 5.979220 29 C 6.587302 7.114779 8.343142 6.648654 5.509907 30 C 7.548364 8.024819 9.455168 7.708297 6.310055 31 C 8.922858 9.347714 10.754838 9.014319 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626444 43 H 4.948404 5.464099 7.199069 5.798118 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359034 6.879073 8.609553 6.922017 4.861909 46 H 4.573182 5.258310 6.231644 4.612132 3.718026 47 H 8.303658 8.740481 10.432159 8.663679 6.875380 48 H 7.050528 7.552800 8.594988 6.975281 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299013 6.832944 4.530033 4.985247 22 C 6.664059 7.300776 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174915 25 C 4.906907 4.337297 7.253849 5.578287 5.069973 26 C 9.134339 9.162819 2.510949 10.499932 10.528427 27 C 8.129780 7.592932 2.482733 9.429858 8.963023 28 C 10.331748 10.158939 3.780363 11.689535 11.537149 29 C 9.451423 8.762187 3.762700 10.734368 10.121741 30 C 10.479805 9.985239 4.273612 11.801959 11.358466 31 C 11.825693 11.203400 5.702207 13.133291 12.566737 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634726 5.471532 5.748345 34 H 2.893779 4.122798 4.799493 4.169900 5.117261 35 H 4.547220 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023046 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699276 4.790499 7.109228 4.386670 5.355545 43 H 7.582529 8.339969 2.220425 8.924874 9.593253 44 H 5.794321 4.888787 7.956046 6.362380 5.528000 45 H 9.254834 9.552130 2.745106 10.623694 10.892631 46 H 7.371373 6.637297 2.671093 8.625682 7.994829 47 H 11.260846 11.187179 4.655543 12.627793 12.564471 48 H 9.793127 8.846770 4.630079 11.020847 10.172425 21 22 23 24 25 21 C 0.000000 22 C 6.881906 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827617 2.538461 9.809947 0.000000 25 C 2.090980 7.665363 5.625299 7.948192 0.000000 26 C 8.869140 3.026384 11.110374 1.403718 9.062877 27 C 7.996329 3.776908 9.773103 1.403218 7.763339 28 C 9.908415 4.409872 12.216131 2.425840 9.888830 29 C 9.132410 4.958867 11.008130 2.426748 8.707889 30 C 10.032663 5.218558 12.175432 2.803577 9.731569 31 C 11.259259 6.623473 13.446251 4.232192 10.808404 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826937 6.131359 4.664272 3.871316 34 H 2.646437 4.615836 5.108658 6.064873 4.137499 35 H 6.403970 4.873248 5.722726 4.902777 6.523930 36 H 6.147267 5.781240 4.315747 6.398495 6.582058 37 H 7.005553 4.632299 5.935098 5.352404 7.591964 38 H 3.674878 5.668581 5.125128 5.630427 3.138569 39 H 4.680239 7.284716 3.372950 7.430686 4.273569 40 H 5.044405 8.517359 2.162736 9.989482 6.329240 41 H 5.767356 9.439580 2.145524 9.847001 5.532919 42 H 1.081130 6.952302 5.157143 8.219128 3.150568 43 H 7.618050 1.080610 9.826927 2.948440 8.470735 44 H 3.136696 8.482502 6.216929 8.509211 1.081487 45 H 9.018272 2.729622 11.352684 2.165551 9.438731 46 H 7.395806 4.042901 8.870588 2.147512 7.057140 47 H 10.758836 5.069039 13.205103 3.408739 10.799471 48 H 9.461183 5.900689 11.162481 3.409931 8.811393 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143535 8.076900 7.522891 8.394714 33 H 5.737285 4.985698 6.842650 6.223808 7.057528 34 H 7.087444 6.531976 8.309356 7.839580 8.647164 35 H 6.243202 4.689264 7.183879 5.876905 7.031760 36 H 7.694168 6.366671 8.754323 7.608190 8.721875 37 H 6.515633 5.540868 7.612559 6.793035 7.738458 38 H 6.950314 5.295614 7.808292 6.372799 7.561276 39 H 8.816592 7.037914 9.704905 8.114782 9.397447 40 H 11.155677 10.252742 12.394144 11.584672 12.596348 41 H 11.226106 9.504228 12.161906 10.585113 11.875158 42 H 9.192566 8.547968 10.312001 9.739889 10.566381 43 H 2.918971 4.322936 4.254899 5.323126 5.299480 44 H 9.622556 8.174536 10.336518 8.997600 10.053732 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375630 3.252961 0.000000 34 H 10.008978 2.605515 1.778923 0.000000 35 H 8.273442 3.059628 4.266718 4.747886 0.000000 36 H 10.001519 2.495852 4.718873 4.526875 1.776025 37 H 9.047410 2.476030 4.855839 4.878031 1.774296 38 H 8.729638 4.034592 2.598106 3.460081 3.490687 39 H 10.546901 4.319927 4.529530 4.581903 3.540352 40 H 13.954415 4.494531 6.149403 4.651210 6.434442 41 H 13.020484 5.807069 6.601174 6.116757 5.550740 42 H 11.839096 4.907537 3.584445 2.546366 6.838152 43 H 6.633716 5.144526 4.666048 5.396514 5.930007 44 H 11.033600 6.968098 4.765888 5.189772 7.119254 45 H 4.581220 6.840288 5.920917 7.093378 6.713310 46 H 4.596591 5.578245 4.518468 6.038745 3.823315 47 H 2.676191 8.953781 7.720538 9.141074 8.206120 48 H 2.676153 8.052313 6.726645 8.371788 6.088285 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174314 4.711905 2.413978 0.000000 40 H 4.929040 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348149 4.682228 43 H 6.816210 5.593054 6.662763 8.345201 9.357188 44 H 7.267649 8.338407 3.663386 4.659115 7.148415 45 H 8.007979 6.736573 7.464773 9.317935 11.190507 46 H 5.532256 4.920578 4.403363 6.025981 9.500971 47 H 9.741788 8.530475 8.831871 10.759922 13.294366 48 H 7.851327 7.199969 6.471338 8.093526 11.928974 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484702 7.616174 0.000000 44 H 5.801613 4.167719 9.289879 0.000000 45 H 11.662314 9.219386 2.255156 10.080915 0.000000 46 H 8.488825 8.010622 4.795828 7.443615 4.298394 47 H 13.211273 11.115130 4.702439 11.253957 2.452105 48 H 10.531209 10.157174 6.345178 8.983202 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710475136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3423 3133. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1351 256. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001591 -0.000001054 2 9 -0.000000040 -0.000000398 -0.000000404 3 9 -0.000000398 0.000001974 -0.000000072 4 8 -0.000000065 0.000000794 0.000000325 5 7 0.000000276 -0.000000184 0.000001540 6 7 -0.000000222 -0.000000456 -0.000000585 7 7 0.000000534 0.000000556 0.000001519 8 7 0.000000765 -0.000000146 0.000002508 9 7 0.000000015 -0.000000592 0.000000100 10 6 -0.000000054 0.000000268 0.000000021 11 6 -0.000000197 0.000000001 -0.000000754 12 6 0.000000322 -0.000000524 0.000000562 13 6 -0.000000146 0.000000774 0.000000026 14 6 -0.000000482 0.000000692 -0.000001313 15 6 0.000000006 -0.000000523 -0.000000880 16 6 -0.000000131 0.000000399 -0.000000239 17 6 -0.000000214 0.000001566 0.000000228 18 6 -0.000000045 -0.000001025 -0.000000856 19 6 -0.000000194 0.000000778 -0.000000228 20 6 -0.000000323 0.000001993 0.000000161 21 6 0.000000362 -0.000000123 0.000001753 22 6 0.000000085 -0.000001764 -0.000000857 23 6 -0.000000319 0.000001571 -0.000000017 24 6 0.000000072 -0.000000950 -0.000000533 25 6 0.000000462 0.000000572 0.000002471 26 6 0.000000104 -0.000001576 -0.000000656 27 6 -0.000000073 -0.000000238 -0.000000291 28 6 0.000000100 -0.000001522 -0.000000383 29 6 -0.000000110 -0.000000128 -0.000000195 30 6 -0.000000048 -0.000000795 -0.000000185 31 6 0.000000449 -0.000000482 -0.000000226 32 1 -0.000000213 -0.000000314 -0.000001039 33 1 0.000000301 -0.000000628 0.000000640 34 1 0.000000243 -0.000000817 0.000000356 35 1 -0.000000496 0.000000992 -0.000001090 36 1 -0.000000561 0.000001089 -0.000001331 37 1 -0.000000607 0.000000457 -0.000001911 38 1 0.000000060 0.000000896 0.000000887 39 1 -0.000000249 0.000001873 0.000000362 40 1 -0.000000200 0.000000466 -0.000000419 41 1 -0.000000405 0.000002617 0.000000322 42 1 0.000000613 -0.000000776 0.000001479 43 1 0.000000185 -0.000002332 -0.000000992 44 1 0.000000621 0.000000936 0.000002869 45 1 0.000000160 -0.000002139 -0.000000885 46 1 -0.000000096 0.000000250 -0.000000199 47 1 0.000000232 -0.000001946 -0.000000593 48 1 -0.000000044 0.000000457 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002869 RMS 0.000000897 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 0.000000046 Search for a local minimum. Step number 206 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -2.14D-11 DEPred=-2.63D-11 R= 8.13D-01 Trust test= 8.13D-01 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.93403742D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57364 0.42636 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 -0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 -0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 -0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 0.00000 2.60314 R12 2.50150 0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 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-0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 -0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.032540D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595300 2.560096 2 9 0 -3.572668 -1.272265 1.666709 3 9 0 -6.950205 -1.307318 -1.571079 4 8 0 -0.926175 0.488297 -1.189486 5 7 0 -2.337249 2.045229 0.855975 6 7 0 1.552298 -0.731094 0.280553 7 7 0 -2.056189 2.825219 -0.211334 8 7 0 -3.813793 3.660734 0.926672 9 7 0 8.536341 1.812197 -1.368966 10 6 0 -1.598769 -0.113587 -0.111399 11 6 0 -0.842049 -1.436829 0.230528 12 6 0 -1.565815 0.843140 1.104101 13 6 0 -3.049142 -0.441381 -0.492668 14 6 0 -0.675951 -2.318590 -1.010148 15 6 0 0.497082 -1.198519 0.876665 16 6 0 -3.964459 -0.998948 0.401757 17 6 0 -3.519975 -0.193042 -1.784363 18 6 0 2.634597 -0.650793 1.128933 19 6 0 -5.275868 -1.299033 0.071117 20 6 0 -4.827796 -0.476983 -2.166574 21 6 0 -3.386780 2.555505 1.518554 22 6 0 2.388948 -1.078346 2.411132 23 6 0 -5.685239 -1.026158 -1.225831 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971907 3.777371 -0.126779 26 6 0 5.071600 -0.109649 1.399202 27 6 0 3.974884 0.359386 -0.700583 28 6 0 6.261742 0.388743 0.895848 29 6 0 5.160122 0.859848 -1.215762 30 6 0 6.313202 0.878168 -0.418292 31 6 0 7.538599 1.392805 -0.942213 32 1 0 -1.464039 -1.965965 0.958893 33 1 0 -0.528807 1.131597 1.293864 34 1 0 -1.974408 0.369030 1.996214 35 1 0 -0.042105 -1.822154 -1.746425 36 1 0 -1.646866 -2.529386 -1.465649 37 1 0 -0.212385 -3.269212 -0.733925 38 1 0 -1.187108 1.430092 -1.201671 39 1 0 -2.826933 0.228621 -2.503488 40 1 0 -5.949624 -1.729873 0.802053 41 1 0 -5.179902 -0.279685 -3.172799 42 1 0 -3.793325 2.101901 2.411754 43 1 0 3.058310 -1.114283 3.258707 44 1 0 -3.024278 4.579919 -0.849821 45 1 0 5.054319 -0.489603 2.415237 46 1 0 3.078628 0.343115 -1.310271 47 1 0 7.153820 0.399584 1.512875 48 1 0 5.198827 1.237909 -2.231893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076674 3.631710 6.197542 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129018 4.813279 7 N 5.930675 4.755641 6.548141 2.773972 1.351491 8 N 7.158653 4.994023 6.384151 4.783391 2.189757 9 N 9.352238 12.859134 15.798903 9.556366 11.101334 10 C 3.861742 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673145 2.969668 6.385352 2.407405 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916892 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231484 1.352148 3.591915 3.738332 3.481543 17 C 6.260152 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261436 9.979455 4.399056 5.662358 19 C 6.538939 2.333992 2.345268 4.868624 4.520572 20 C 7.406452 4.111189 2.355565 4.136317 4.658345 21 C 5.961500 3.835143 6.096329 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138956 5.874706 23 C 7.499629 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641536 11.139099 5.197339 6.619295 25 C 7.073808 5.392248 6.615657 4.016513 2.090195 26 C 4.702538 8.726203 12.441092 6.559890 7.734962 27 C 4.976474 8.076627 11.085722 4.927070 6.716245 28 C 6.077493 10.003439 13.546877 7.484963 8.757178 29 C 6.294000 9.440137 12.307838 6.097684 7.868151 30 C 6.766619 10.329667 13.491598 7.290769 8.821342 31 C 8.191203 11.720466 14.751663 8.516552 10.059398 32 H 2.768309 2.329923 6.077219 3.305788 4.106429 33 H 3.272549 3.896493 7.442484 2.595914 2.072904 34 H 3.416597 2.314489 6.347777 3.355846 2.059476 35 H 4.387107 4.941329 6.929476 2.535733 5.195846 36 H 4.784286 3.885967 5.443342 3.114814 5.176260 37 H 3.821657 4.587194 7.067395 3.851741 5.940212 38 H 5.206637 4.606651 6.390865 0.977350 2.436211 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451323 42 H 5.869982 3.462481 6.119773 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183106 6.698334 44 H 8.006793 6.393880 7.112852 4.610725 3.131517 45 H 4.433281 8.694697 12.675487 7.051001 7.968183 46 H 4.908833 7.464021 10.167076 4.009253 6.076309 47 H 6.775795 10.857085 14.537806 8.520384 9.655053 48 H 7.117699 9.921653 12.430359 6.258129 8.184078 6 7 8 9 10 6 N 0.000000 7 N 5.090235 0.000000 8 N 6.964234 2.254399 0.000000 9 N 7.613546 10.703645 12.696962 0.000000 10 C 3.234836 2.975870 4.497713 10.392813 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588743 2.428883 3.608840 10.445510 1.547208 13 C 4.674940 3.425752 4.407558 11.835115 1.535057 14 C 3.025086 5.385344 7.024930 10.102399 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524586 4.317595 4.691575 12.934759 2.577534 17 C 5.502848 3.704994 4.720977 12.228994 2.548756 18 C 1.377523 5.990197 7.759634 6.865595 4.443917 19 C 6.854945 5.239805 5.241081 14.231328 3.867771 20 C 6.838027 4.733846 5.264701 13.582220 3.844791 21 C 6.060435 2.199029 1.324460 12.290284 3.602469 22 C 2.315154 6.471043 7.945848 7.773983 4.816203 23 C 7.398527 5.388164 5.486578 14.502761 4.332895 24 C 2.454675 6.708623 8.609473 5.395591 5.555434 25 C 6.400048 1.323738 1.353564 11.740729 4.126173 26 C 3.744737 7.874812 9.663814 4.833288 6.839280 27 C 2.832083 6.534029 8.614542 4.833662 5.624628 28 C 4.879701 8.737863 10.593549 3.511325 7.940687 29 C 4.217398 7.546305 9.641895 3.511309 6.917355 30 C 5.073885 8.595380 10.588089 2.592014 7.979789 31 C 6.468531 9.728615 11.726595 1.163399 9.297900 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971097 2.732558 4.162030 9.472633 2.161034 34 H 4.073257 3.303456 3.919512 11.130274 2.194551 35 H 2.800210 5.292552 7.171690 9.324201 2.831203 36 H 4.064201 5.514766 6.981143 11.070519 2.769908 37 H 3.253509 6.388646 7.984477 10.137268 3.502509 38 H 3.791050 1.918970 4.050319 9.732392 1.934193 39 H 5.277272 3.548286 4.951696 11.529043 2.710643 40 H 7.586064 6.077388 5.799651 15.069929 4.730404 41 H 7.579706 5.307380 5.847976 13.991609 4.714263 42 H 6.414326 3.228223 2.153102 12.899552 4.011330 43 H 3.359212 7.329322 8.687057 7.745222 5.835013 44 H 7.101384 2.103291 2.150387 11.898643 4.960478 45 H 4.108448 8.273225 9.903763 5.634089 7.126629 46 H 2.452413 5.808171 7.969691 5.652281 4.850146 47 H 5.845862 9.678888 11.457193 3.494545 8.916806 48 H 4.846290 7.696588 9.852611 3.494774 7.247782 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439587 22 C 3.914446 4.587002 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582796 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172394 6.711942 8.344800 6.612014 4.731268 27 C 5.224576 5.847242 7.072581 5.375653 4.124304 28 C 7.364727 7.843500 9.450378 7.687266 5.979220 29 C 6.587301 7.114793 8.343146 6.648646 5.509907 30 C 7.548363 8.024825 9.455170 7.708295 6.310055 31 C 8.922858 9.347720 10.754840 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931636 6.400639 5.626444 43 H 4.948403 5.464097 7.199068 5.798119 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359036 6.879059 8.609548 6.922026 4.861910 46 H 4.573180 5.258333 6.231651 4.612116 3.718025 47 H 8.303659 8.740473 10.432156 8.663685 6.875381 48 H 7.050527 7.552819 8.594994 6.975268 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832945 4.530032 4.985246 22 C 6.664059 7.300776 1.373746 8.017093 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274905 9.174915 25 C 4.906907 4.337296 7.253851 5.578286 5.069972 26 C 9.134337 9.162817 2.510949 10.499930 10.528425 27 C 8.129784 7.592935 2.482733 9.429861 8.963025 28 C 10.331747 10.158937 3.780363 11.689534 11.537147 29 C 9.451427 8.762190 3.762700 10.734371 10.121743 30 C 10.479807 9.985240 4.273612 11.801960 11.358467 31 C 11.825695 11.203401 5.702207 13.133293 12.566737 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139902 4.491908 3.634728 5.471532 5.748345 34 H 2.893780 4.122798 4.799494 4.169900 5.117261 35 H 4.547220 3.840707 4.099330 5.565014 4.988872 36 H 3.346742 3.011415 5.347139 4.128568 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699276 4.790499 7.109230 4.386669 5.355544 43 H 7.582529 8.339968 2.220425 8.924874 9.593252 44 H 5.794320 4.888787 7.956047 6.362379 5.527999 45 H 9.254830 9.552126 2.745107 10.623691 10.892628 46 H 7.371380 6.637303 2.671093 8.625687 7.994833 47 H 11.260844 11.187176 4.655543 12.627791 12.564468 48 H 9.793133 8.846775 4.630079 11.020851 10.172429 21 22 23 24 25 21 C 0.000000 22 C 6.881904 0.000000 23 C 5.063879 8.855660 0.000000 24 C 7.827621 2.538461 9.809947 0.000000 25 C 2.090980 7.665361 5.625298 7.948196 0.000000 26 C 8.869131 3.026384 11.110372 1.403718 9.062867 27 C 7.996349 3.776909 9.773105 1.403218 7.763361 28 C 9.908410 4.409871 12.216129 2.425840 9.888824 29 C 9.132430 4.958867 11.008133 2.426748 8.707912 30 C 10.032671 5.218559 12.175433 2.803578 9.731578 31 C 11.259269 6.623474 13.446252 4.232193 10.808414 32 H 4.945082 4.212170 4.845078 5.688501 6.036411 33 H 3.200939 3.826935 6.131359 4.664276 3.871316 34 H 2.646437 4.615835 5.108658 6.064876 4.137499 35 H 6.403970 4.873249 5.722725 4.902775 6.523931 36 H 6.147266 5.781241 4.315746 6.398494 6.582058 37 H 7.005553 4.632301 5.935098 5.352402 7.591965 38 H 3.674879 5.668579 5.125127 5.630429 3.138569 39 H 4.680239 7.284715 3.372950 7.430686 4.273568 40 H 5.044403 8.517360 2.162736 9.989482 6.329239 41 H 5.767355 9.439579 2.145524 9.847001 5.532918 42 H 1.081130 6.952300 5.157142 8.219132 3.150568 43 H 7.618048 1.080610 9.826926 2.948441 8.470733 44 H 3.136696 8.482500 6.216928 8.509215 1.081487 45 H 9.018252 2.729621 11.352681 2.165551 9.438709 46 H 7.395838 4.042902 8.870592 2.147512 7.057177 47 H 10.758823 5.069038 13.205101 3.408739 10.799457 48 H 9.461214 5.900690 11.162484 3.409931 8.811429 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737277 4.985715 6.842646 6.223824 7.057534 34 H 7.087439 6.531988 8.309353 7.839592 8.647169 35 H 6.243206 4.689254 7.183882 5.876896 7.031757 36 H 7.694172 6.366663 8.754326 7.608182 8.721872 37 H 6.515640 5.540854 7.612563 6.793021 7.738454 38 H 6.950308 5.295626 7.808288 6.372810 7.561280 39 H 8.816589 7.037917 9.704903 8.114785 9.397447 40 H 11.155676 10.252745 12.394144 11.584675 12.596350 41 H 11.226104 9.504229 12.161904 10.585114 11.875158 42 H 9.192558 8.547986 10.311996 9.739908 10.566389 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622546 8.174560 10.336512 8.997625 10.053741 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375637 3.252961 0.000000 34 H 10.008984 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526874 1.776025 37 H 9.047405 2.476030 4.855840 4.878031 1.774296 38 H 8.729643 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319927 4.529529 4.581903 3.540352 40 H 13.954416 4.494531 6.149403 4.651211 6.434441 41 H 13.020484 5.807070 6.601174 6.116757 5.550740 42 H 11.839105 4.907536 3.584445 2.546366 6.838151 43 H 6.633717 5.144526 4.666046 5.396512 5.930008 44 H 11.033612 6.968098 4.765887 5.189772 7.119255 45 H 4.581221 6.840290 5.920900 7.093365 6.713320 46 H 4.596591 5.578242 4.518497 6.038765 3.823297 47 H 2.676191 8.953783 7.720529 9.141066 8.206126 48 H 2.676153 8.052311 6.726668 8.371806 6.088271 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929039 6.135528 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410176 7.181037 4.505612 5.348149 4.682227 43 H 6.816211 5.593056 6.662761 8.345200 9.357188 44 H 7.267649 8.338407 3.663386 4.659115 7.148413 45 H 8.007987 6.736588 7.464761 9.317931 11.190504 46 H 5.532241 4.920554 4.403387 6.025987 9.500975 47 H 9.741794 8.530484 8.831862 10.759918 13.294364 48 H 7.851315 7.199949 6.471357 8.093531 11.928979 41 42 43 44 45 41 H 0.000000 42 H 6.227502 0.000000 43 H 10.484701 7.616172 0.000000 44 H 5.801612 4.167719 9.289876 0.000000 45 H 11.662311 9.219366 2.255153 10.080892 0.000000 46 H 8.488829 8.010652 4.795830 7.443653 4.298394 47 H 13.211271 11.115119 4.702438 11.253942 2.452105 48 H 10.531212 10.157202 6.345180 8.983240 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709546889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3345 2934. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2015 938. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000040 -0.000001571 -0.000001047 2 9 -0.000000038 -0.000000397 -0.000000396 3 9 -0.000000379 0.000001977 -0.000000062 4 8 -0.000000092 0.000000843 0.000000314 5 7 0.000000418 -0.000000067 0.000001259 6 7 -0.000000012 -0.000000363 -0.000000680 7 7 0.000000347 0.000000379 0.000001881 8 7 0.000000566 0.000000151 0.000002444 9 7 0.000000139 -0.000000536 0.000000047 10 6 -0.000000056 0.000000348 0.000000065 11 6 -0.000000231 -0.000000002 -0.000000839 12 6 0.000000183 -0.000000317 0.000000592 13 6 -0.000000125 0.000000752 -0.000000009 14 6 -0.000000484 0.000000672 -0.000001320 15 6 -0.000000171 -0.000000616 -0.000000750 16 6 -0.000000130 0.000000380 -0.000000204 17 6 -0.000000249 0.000001564 0.000000197 18 6 0.000000027 -0.000001070 -0.000000640 19 6 -0.000000225 0.000000778 -0.000000250 20 6 -0.000000321 0.000001981 0.000000192 21 6 0.000000641 -0.000000448 0.000001753 22 6 0.000000073 -0.000001735 -0.000000983 23 6 -0.000000303 0.000001587 -0.000000053 24 6 0.000000016 -0.000000958 -0.000000563 25 6 0.000000640 0.000000485 0.000002350 26 6 0.000000082 -0.000001588 -0.000000689 27 6 -0.000000024 -0.000000224 -0.000000250 28 6 0.000000147 -0.000001484 -0.000000513 29 6 -0.000000014 -0.000000102 -0.000000124 30 6 0.000000077 -0.000000736 -0.000000247 31 6 0.000000050 -0.000000653 -0.000000054 32 1 -0.000000222 -0.000000324 -0.000001019 33 1 0.000000293 -0.000000668 0.000000635 34 1 0.000000262 -0.000000839 0.000000357 35 1 -0.000000486 0.000001007 -0.000001097 36 1 -0.000000569 0.000001092 -0.000001329 37 1 -0.000000600 0.000000445 -0.000001902 38 1 0.000000087 0.000000852 0.000000874 39 1 -0.000000249 0.000001864 0.000000369 40 1 -0.000000199 0.000000467 -0.000000411 41 1 -0.000000397 0.000002612 0.000000334 42 1 0.000000544 -0.000000789 0.000001567 43 1 0.000000133 -0.000002331 -0.000001053 44 1 0.000000590 0.000000974 0.000002865 45 1 0.000000175 -0.000002175 -0.000000894 46 1 -0.000000104 0.000000287 -0.000000198 47 1 0.000000213 -0.000001986 -0.000000610 48 1 -0.000000063 0.000000482 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002865 RMS 0.000000896 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 0.000000024 Search for a local minimum. Step number 207 out of a maximum of 288 All quantities 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= -1.23D-11 DEPred=-9.03D-12 R= 1.36D+00 Trust test= 1.36D+00 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-9.74309358D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 -0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 -0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 -0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00000 -0.00000 3.13417 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 -0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 -0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98617 0.00000 0.00000 -0.00000 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3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.125709D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595304 2.560099 2 9 0 -3.572669 -1.272255 1.666716 3 9 0 -6.950207 -1.307322 -1.571071 4 8 0 -0.926174 0.488286 -1.189492 5 7 0 -2.337243 2.045233 0.855961 6 7 0 1.552297 -0.731093 0.280557 7 7 0 -2.056182 2.825216 -0.211352 8 7 0 -3.813785 3.660741 0.926649 9 7 0 8.536334 1.812216 -1.368958 10 6 0 -1.598768 -0.113591 -0.111400 11 6 0 -0.842050 -1.436832 0.230534 12 6 0 -1.565812 0.843144 1.104094 13 6 0 -3.049143 -0.441385 -0.492667 14 6 0 -0.675953 -2.318599 -1.010138 15 6 0 0.497081 -1.198520 0.876670 16 6 0 -3.964459 -0.998945 0.401762 17 6 0 -3.519976 -0.193052 -1.784362 18 6 0 2.634597 -0.650795 1.128936 19 6 0 -5.275869 -1.299030 0.071125 20 6 0 -4.827797 -0.476994 -2.166571 21 6 0 -3.386774 2.555514 1.518537 22 6 0 2.388950 -1.078351 2.411134 23 6 0 -5.685240 -1.026162 -1.225824 24 6 0 3.909276 -0.131163 0.612461 25 6 0 -2.971898 3.777371 -0.126803 26 6 0 5.071612 -0.109697 1.399187 27 6 0 3.974868 0.359438 -0.700562 28 6 0 6.261752 0.388701 0.895835 29 6 0 5.160105 0.859904 -1.215740 30 6 0 6.313197 0.878178 -0.418287 31 6 0 7.538592 1.392820 -0.942206 32 1 0 -1.464041 -1.965963 0.958902 33 1 0 -0.528803 1.131600 1.293855 34 1 0 -1.974405 0.369039 1.996210 35 1 0 -0.042107 -1.822168 -1.746417 36 1 0 -1.646868 -2.529396 -1.465638 37 1 0 -0.212388 -3.269221 -0.733910 38 1 0 -1.187106 1.430082 -1.201682 39 1 0 -2.826933 0.228605 -2.503491 40 1 0 -5.949626 -1.729865 0.802064 41 1 0 -5.179904 -0.279702 -3.172797 42 1 0 -3.793321 2.101916 2.411740 43 1 0 3.058312 -1.114285 3.258708 44 1 0 -3.024266 4.579915 -0.849849 45 1 0 5.054341 -0.489695 2.415206 46 1 0 3.078603 0.343203 -1.310237 47 1 0 7.153840 0.399504 1.512848 48 1 0 5.198799 1.238006 -2.231856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439095 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610429 4.273331 6.297522 0.000000 5 N 5.076683 3.631711 6.197544 2.932419 0.000000 6 N 2.562273 5.336625 8.720844 3.129017 4.813273 7 N 5.930683 4.755643 6.548144 2.773972 1.351490 8 N 7.158663 4.994025 6.384152 4.783390 2.189757 9 N 9.352237 12.859130 15.798902 9.556362 11.101316 10 C 3.861746 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369626 2.393664 3.840773 12 C 3.673153 2.969668 6.385352 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916996 14 C 3.916888 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231485 1.352149 3.591915 3.738332 3.481544 17 C 6.260154 3.616268 3.612973 2.746980 3.657880 18 C 2.537916 6.261435 9.979455 4.399057 5.662356 19 C 6.538940 2.333991 2.345268 4.868624 4.520574 20 C 7.406453 4.111189 2.355565 4.136316 4.658347 21 C 5.961510 3.835144 6.096330 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138960 5.874712 23 C 7.499630 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641534 11.139099 5.197338 6.619289 25 C 7.073817 5.392249 6.615660 4.016513 2.090195 26 C 4.702538 8.726208 12.441095 6.559899 7.734982 27 C 4.976473 8.076617 11.085717 4.927055 6.716205 28 C 6.077493 10.003442 13.546880 7.484970 8.757191 29 C 6.293999 9.440127 12.307834 6.097670 7.868111 30 C 6.766618 10.329663 13.491598 7.290766 8.821329 31 C 8.191202 11.720462 14.751662 8.516549 10.059382 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272558 3.896494 7.442484 2.595914 2.072904 34 H 3.416605 2.314489 6.347778 3.355846 2.059476 35 H 4.387105 4.941331 6.929477 2.535732 5.195846 36 H 4.784283 3.885969 5.443343 3.114813 5.176260 37 H 3.821650 4.587195 7.067395 3.851740 5.940212 38 H 5.206643 4.606651 6.390866 0.977350 2.436210 39 H 6.469806 4.494366 4.497763 2.325276 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225283 41 H 8.361934 5.195118 2.599135 4.755788 5.451325 42 H 5.869992 3.462481 6.119773 4.877827 2.131624 43 H 2.446470 6.821239 11.114606 6.183110 6.698340 44 H 8.006801 6.393882 7.112857 4.610724 3.131517 45 H 4.433281 8.694708 12.675492 7.051018 7.968226 46 H 4.908832 7.464005 10.167069 4.009223 6.076241 47 H 6.775795 10.857092 14.537811 8.520396 9.655081 48 H 7.117698 9.921639 12.430353 6.258107 8.184019 6 7 8 9 10 6 N 0.000000 7 N 5.090229 0.000000 8 N 6.964228 2.254399 0.000000 9 N 7.613547 10.703626 12.696940 0.000000 10 C 3.234834 2.975870 4.497713 10.392808 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588737 2.428883 3.608840 10.445498 1.547209 13 C 4.674938 3.425754 4.407558 11.835111 1.535057 14 C 3.025089 5.385344 7.024930 10.102406 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524584 4.317597 4.691576 12.934756 2.577534 17 C 5.502847 3.704996 4.720978 12.228993 2.548756 18 C 1.377523 5.990195 7.759632 6.865595 4.443917 19 C 6.854944 5.239808 5.241082 14.231326 3.867771 20 C 6.838026 4.733849 5.264702 13.582219 3.844791 21 C 6.060429 2.199029 1.324460 12.290265 3.602469 22 C 2.315154 6.471048 7.945854 7.773982 4.816206 23 C 7.398526 5.388166 5.486579 14.502760 4.332896 24 C 2.454675 6.708616 8.609466 5.395591 5.555432 25 C 6.400041 1.323738 1.353564 11.740706 4.126173 26 C 3.744735 7.874833 9.663838 4.833288 6.839287 27 C 2.832085 6.533984 8.614495 4.833662 5.624614 28 C 4.879700 8.737877 10.593566 3.511325 7.940692 29 C 4.217400 7.546260 9.641847 3.511309 6.917342 30 C 5.073885 8.595364 10.588072 2.592014 7.979786 31 C 6.468531 9.728597 11.726575 1.163399 9.297896 32 H 3.329166 4.967446 6.097715 10.940798 2.143590 33 H 2.971090 2.732558 4.162031 9.472619 2.161034 34 H 4.073252 3.303456 3.919512 11.130262 2.194551 35 H 2.800213 5.292552 7.171689 9.324209 2.831203 36 H 4.064203 5.514766 6.981143 11.070526 2.769908 37 H 3.253513 6.388646 7.984477 10.137279 3.502509 38 H 3.791046 1.918970 4.050318 9.732383 1.934193 39 H 5.277271 3.548288 4.951696 11.529042 2.710643 40 H 7.586063 6.077391 5.799653 15.069927 4.730404 41 H 7.579705 5.307383 5.847977 13.991609 4.714263 42 H 6.414320 3.228223 2.153102 12.899534 4.011330 43 H 3.359212 7.329327 8.687064 7.745219 5.835016 44 H 7.101377 2.103291 2.150387 11.898618 4.960478 45 H 4.108444 8.273269 9.903817 5.634089 7.126644 46 H 2.452417 5.808094 7.969613 5.652281 4.850120 47 H 5.845860 9.678918 11.457229 3.494545 8.916815 48 H 4.846293 7.696520 9.852536 3.494774 7.247763 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922276 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587007 6.197631 4.757830 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582791 7.052456 5.333107 3.584987 25 C 5.643744 3.478775 4.235295 6.573621 6.148192 26 C 6.172392 6.711957 8.344805 6.612004 4.731267 27 C 5.224579 5.847212 7.072571 5.375673 4.124306 28 C 7.364726 7.843509 9.450382 7.687259 5.979219 29 C 6.587304 7.114764 8.343137 6.648664 5.509908 30 C 7.548364 8.024815 9.455167 7.708300 6.310055 31 C 8.922859 9.347709 10.754837 9.014322 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797431 1.092979 3.466707 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788215 3.750410 39 H 3.766740 3.870756 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626444 43 H 4.948404 5.464101 7.199070 5.798116 3.498729 44 H 6.490804 4.461888 5.034049 7.289017 6.983629 45 H 6.359032 6.879091 8.609559 6.922004 4.861908 46 H 4.573184 5.258281 6.231634 4.612151 3.718027 47 H 8.303657 8.740493 10.432164 8.663672 6.875380 48 H 7.050530 7.552777 8.594980 6.975296 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832943 4.530033 4.985246 22 C 6.664060 7.300777 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174915 25 C 4.906909 4.337298 7.253849 5.578289 5.069974 26 C 9.134342 9.162822 2.510949 10.499934 10.528430 27 C 8.129775 7.592928 2.482733 9.429854 8.963019 28 C 10.331750 10.158941 3.780362 11.689537 11.537151 29 C 9.451419 8.762183 3.762700 10.734364 10.121738 30 C 10.479804 9.985239 4.273612 11.801958 11.358466 31 C 11.825692 11.203399 5.702207 13.133290 12.566736 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634726 5.471532 5.748346 34 H 2.893780 4.122798 4.799492 4.169901 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492592 5.581312 38 H 4.023046 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699275 4.790498 7.109228 4.386669 5.355544 43 H 7.582530 8.339970 2.220425 8.924874 9.593253 44 H 5.794322 4.888789 7.956045 6.362382 5.528002 45 H 9.254840 9.552135 2.745106 10.623699 10.892635 46 H 7.371365 6.637289 2.671093 8.625676 7.994823 47 H 11.260851 11.187183 4.655543 12.627797 12.564474 48 H 9.793120 8.846763 4.630079 11.020841 10.172420 21 22 23 24 25 21 C 0.000000 22 C 6.881910 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827614 2.538461 9.809947 0.000000 25 C 2.090980 7.665367 5.625301 7.948188 0.000000 26 C 8.869153 3.026384 11.110376 1.403718 9.062890 27 C 7.996307 3.776907 9.773100 1.403218 7.763313 28 C 9.908425 4.409872 12.216132 2.425840 9.888840 29 C 9.132388 4.958866 11.008127 2.426748 8.707862 30 C 10.032656 5.218558 12.175431 2.803577 9.731561 31 C 11.259251 6.623473 13.446251 4.232192 10.808393 32 H 4.945083 4.212170 4.845077 5.688501 6.036412 33 H 3.200939 3.826941 6.131360 4.664270 3.871316 34 H 2.646437 4.615839 5.108658 6.064871 4.137499 35 H 6.403969 4.873247 5.722726 4.902778 6.523930 36 H 6.147267 5.781239 4.315747 6.398496 6.582059 37 H 7.005553 4.632297 5.935099 5.352405 7.591964 38 H 3.674878 5.668584 5.125128 5.630426 3.138569 39 H 4.680239 7.284717 3.372950 7.430686 4.273570 40 H 5.044405 8.517360 2.162736 9.989481 6.329242 41 H 5.767355 9.439580 2.145524 9.847001 5.532921 42 H 1.081130 6.952306 5.157141 8.219126 3.150568 43 H 7.618054 1.080610 9.826927 2.948440 8.470738 44 H 3.136696 8.482505 6.216932 8.509207 1.081487 45 H 9.018300 2.729623 11.352687 2.165551 9.438759 46 H 7.395768 4.042900 8.870582 2.147512 7.057095 47 H 10.758855 5.069039 13.205106 3.408739 10.799491 48 H 9.461149 5.900688 11.162476 3.409931 8.811351 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143537 8.076899 7.522892 8.394714 33 H 5.737295 4.985678 6.842657 6.223790 7.057522 34 H 7.087452 6.531961 8.309361 7.839567 8.647159 35 H 6.243196 4.689276 7.183876 5.876916 7.031763 36 H 7.694162 6.366680 8.754319 7.608199 8.721877 37 H 6.515623 5.540884 7.612552 6.793049 7.738462 38 H 6.950322 5.295599 7.808298 6.372785 7.561273 39 H 8.816595 7.037909 9.704907 8.114778 9.397446 40 H 11.155679 10.252738 12.394146 11.584669 12.596347 41 H 11.226108 9.504225 12.161908 10.585110 11.875158 42 H 9.192579 8.547948 10.312010 9.739868 10.566375 43 H 2.918971 4.322934 4.254899 5.323124 5.299479 44 H 9.622570 8.174509 10.336528 8.997571 10.053722 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375624 3.252962 0.000000 34 H 10.008973 2.605516 1.778923 0.000000 35 H 8.273446 3.059628 4.266717 4.747886 0.000000 36 H 10.001522 2.495852 4.718873 4.526875 1.776026 37 H 9.047415 2.476030 4.855839 4.878031 1.774296 38 H 8.729635 4.034592 2.598107 3.460081 3.490686 39 H 10.546901 4.319926 4.529530 4.581903 3.540351 40 H 13.954414 4.494531 6.149403 4.651211 6.434443 41 H 13.020484 5.807069 6.601174 6.116758 5.550740 42 H 11.839089 4.907537 3.584446 2.546366 6.838151 43 H 6.633715 5.144525 4.666052 5.396517 5.930006 44 H 11.033589 6.968098 4.765887 5.189772 7.119254 45 H 4.581221 6.840285 5.920940 7.093395 6.713298 46 H 4.596591 5.578248 4.518434 6.038721 3.823338 47 H 2.676191 8.953780 7.720552 9.141085 8.206113 48 H 2.676153 8.052316 6.726618 8.371768 6.088302 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348148 4.682227 43 H 6.816209 5.593052 6.662766 8.345202 9.357188 44 H 7.267649 8.338407 3.663386 4.659117 7.148417 45 H 8.007967 6.736552 7.464789 9.317940 11.190511 46 H 5.532273 4.920608 4.403335 6.025972 9.500965 47 H 9.741781 8.530462 8.831882 10.759926 13.294369 48 H 7.851342 7.199992 6.471316 8.093519 11.928969 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484703 7.616178 0.000000 44 H 5.801615 4.167719 9.289882 0.000000 45 H 11.662317 9.219413 2.255159 10.080944 0.000000 46 H 8.488820 8.010588 4.795826 7.443568 4.298394 47 H 13.211277 11.115149 4.702440 11.253978 2.452106 48 H 10.531205 10.157142 6.345176 8.983157 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710579876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3518 2981. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1485 494. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000020 -0.000001614 -0.000001123 2 9 -0.000000008 -0.000000383 -0.000000430 3 9 -0.000000401 0.000001975 -0.000000071 4 8 -0.000000057 0.000000863 0.000000330 5 7 0.000000277 -0.000000225 0.000001466 6 7 -0.000000263 -0.000000494 -0.000000614 7 7 0.000000643 0.000000611 0.000001598 8 7 0.000000888 -0.000000036 0.000002549 9 7 0.000000136 -0.000000543 0.000000047 10 6 -0.000000076 0.000000302 0.000000012 11 6 -0.000000173 0.000000009 -0.000000696 12 6 0.000000315 -0.000000546 0.000000516 13 6 -0.000000164 0.000000770 0.000000064 14 6 -0.000000471 0.000000692 -0.000001292 15 6 -0.000000034 -0.000000530 -0.000000861 16 6 -0.000000124 0.000000402 -0.000000221 17 6 -0.000000223 0.000001571 0.000000219 18 6 -0.000000044 -0.000001048 -0.000000844 19 6 -0.000000187 0.000000782 -0.000000235 20 6 -0.000000328 0.000001992 0.000000151 21 6 0.000000312 -0.000000145 0.000001734 22 6 0.000000064 -0.000001743 -0.000000803 23 6 -0.000000322 0.000001567 -0.000000023 24 6 0.000000061 -0.000000940 -0.000000556 25 6 0.000000287 0.000000451 0.000002407 26 6 0.000000223 -0.000001566 -0.000000640 27 6 -0.000000016 -0.000000180 -0.000000382 28 6 0.000000152 -0.000001402 -0.000000678 29 6 0.000000150 -0.000000119 -0.000000039 30 6 0.000000148 -0.000000723 -0.000000260 31 6 -0.000000146 -0.000000726 0.000000033 32 1 -0.000000213 -0.000000314 -0.000001039 33 1 0.000000303 -0.000000635 0.000000633 34 1 0.000000230 -0.000000829 0.000000365 35 1 -0.000000502 0.000000991 -0.000001086 36 1 -0.000000560 0.000001082 -0.000001341 37 1 -0.000000614 0.000000457 -0.000001917 38 1 0.000000071 0.000000887 0.000000891 39 1 -0.000000251 0.000001874 0.000000364 40 1 -0.000000197 0.000000466 -0.000000417 41 1 -0.000000403 0.000002617 0.000000323 42 1 0.000000602 -0.000000782 0.000001489 43 1 0.000000205 -0.000002329 -0.000000972 44 1 0.000000633 0.000000922 0.000002886 45 1 0.000000137 -0.000002138 -0.000000847 46 1 -0.000000119 0.000000237 -0.000000200 47 1 0.000000163 -0.000001957 -0.000000592 48 1 -0.000000084 0.000000426 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002886 RMS 0.000000897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000053 Search for a local minimum. Step number 208 out of a maximum of 288 All quantities 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= 8.19D-12 DEPred=-7.13D-12 R=-1.15D+00 Trust test=-1.15D+00 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-4.78153346D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000375 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.027092D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763579 -1.595296 2.560091 2 9 0 -3.572667 -1.272275 1.666702 3 9 0 -6.950203 -1.307312 -1.571088 4 8 0 -0.926175 0.488308 -1.189481 5 7 0 -2.337254 2.045224 0.855989 6 7 0 1.552301 -0.731095 0.280548 7 7 0 -2.056198 2.825220 -0.211316 8 7 0 -3.813801 3.660726 0.926698 9 7 0 8.536348 1.812177 -1.368973 10 6 0 -1.598769 -0.113584 -0.111398 11 6 0 -0.842047 -1.436827 0.230522 12 6 0 -1.565817 0.843136 1.104108 13 6 0 -3.049142 -0.441378 -0.492670 14 6 0 -0.675948 -2.318581 -1.010159 15 6 0 0.497083 -1.198519 0.876660 16 6 0 -3.964458 -0.998951 0.401751 17 6 0 -3.519975 -0.193030 -1.784363 18 6 0 2.634598 -0.650792 1.128931 19 6 0 -5.275866 -1.299036 0.071110 20 6 0 -4.827795 -0.476971 -2.166576 21 6 0 -3.386785 2.555495 1.518573 22 6 0 2.388947 -1.078341 2.411130 23 6 0 -5.685238 -1.026153 -1.225837 24 6 0 3.909279 -0.131163 0.612456 25 6 0 -2.971918 3.777369 -0.126756 26 6 0 5.071589 -0.109600 1.399218 27 6 0 3.974900 0.359333 -0.700605 28 6 0 6.261732 0.388788 0.895863 29 6 0 5.160141 0.859789 -1.215785 30 6 0 6.313207 0.878157 -0.418297 31 6 0 7.538605 1.392790 -0.942219 32 1 0 -1.464037 -1.965967 0.958884 33 1 0 -0.528810 1.131594 1.293873 34 1 0 -1.974409 0.369019 1.996218 35 1 0 -0.042103 -1.822141 -1.746433 36 1 0 -1.646863 -2.529375 -1.465662 37 1 0 -0.212382 -3.269204 -0.733942 38 1 0 -1.187111 1.430103 -1.201659 39 1 0 -2.826933 0.228638 -2.503486 40 1 0 -5.949622 -1.729881 0.802043 41 1 0 -5.179901 -0.279667 -3.172801 42 1 0 -3.793328 2.101885 2.411771 43 1 0 3.058307 -1.114279 3.258705 44 1 0 -3.024291 4.579921 -0.849793 45 1 0 5.054295 -0.489507 2.415271 46 1 0 3.078655 0.343024 -1.310307 47 1 0 7.153799 0.399669 1.512905 48 1 0 5.198857 1.237808 -2.231931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439090 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610419 4.273330 6.297522 0.000000 5 N 5.076665 3.631707 6.197540 2.932418 0.000000 6 N 2.562273 5.336628 8.720846 3.129021 4.813286 7 N 5.930667 4.755638 6.548136 2.773971 1.351491 8 N 7.158642 4.994021 6.384149 4.783391 2.189757 9 N 9.352238 12.859138 15.798903 9.556369 11.101351 10 C 3.861737 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089656 6.369626 2.393665 3.840773 12 C 3.673136 2.969666 6.385351 2.407404 1.449722 13 C 5.018737 2.372205 4.138974 2.420093 2.916994 14 C 3.916896 4.080603 6.379935 2.823720 5.028443 15 C 1.749970 4.146381 7.839986 3.023241 4.307641 16 C 5.231481 1.352148 3.591915 3.738331 3.481541 17 C 6.260150 3.616268 3.612973 2.746981 3.657878 18 C 2.537917 6.261436 9.979455 4.399055 5.662359 19 C 6.538937 2.333992 2.345268 4.868624 4.520570 20 C 7.406450 4.111189 2.355565 4.136317 4.658343 21 C 5.961489 3.835142 6.096329 4.202549 1.341979 22 C 1.712090 6.011042 10.155304 5.138951 5.874700 23 C 7.499628 3.590308 1.341039 4.994356 4.997634 24 C 3.978994 7.641537 11.139099 5.197339 6.619301 25 C 7.073799 5.392244 6.615650 4.016513 2.090194 26 C 4.702538 8.726197 12.441089 6.559880 7.734941 27 C 4.976474 8.076637 11.085726 4.927086 6.716287 28 C 6.077493 10.003435 13.546875 7.484956 8.757164 29 C 6.294000 9.440146 12.307843 6.097699 7.868191 30 C 6.766619 10.329670 13.491599 7.290772 8.821356 31 C 8.191203 11.720469 14.751663 8.516556 10.059414 32 H 2.768309 2.329922 6.077220 3.305788 4.106428 33 H 3.272539 3.896492 7.442483 2.595912 2.072904 34 H 3.416587 2.314488 6.347777 3.355846 2.059476 35 H 4.387110 4.941328 6.929476 2.535735 5.195847 36 H 4.784290 3.885965 5.443342 3.114816 5.176259 37 H 3.821665 4.587193 7.067395 3.851742 5.940212 38 H 5.206631 4.606650 6.390865 0.977350 2.436210 39 H 6.469801 4.494366 4.497763 2.325278 3.850434 40 H 6.940888 2.570400 2.609880 5.841366 5.225278 41 H 8.361931 5.195118 2.599135 4.755789 5.451322 42 H 5.869971 3.462481 6.119775 4.877829 2.131624 43 H 2.446470 6.821236 11.114605 6.183101 6.698327 44 H 8.006784 6.393876 7.112845 4.610724 3.131517 45 H 4.433281 8.694685 12.675481 7.050984 7.968138 46 H 4.908833 7.464037 10.167084 4.009285 6.076380 47 H 6.775795 10.857077 14.537801 8.520371 9.655024 48 H 7.117700 9.921668 12.430366 6.258152 8.184140 6 7 8 9 10 6 N 0.000000 7 N 5.090242 0.000000 8 N 6.964241 2.254399 0.000000 9 N 7.613546 10.703666 12.696985 0.000000 10 C 3.234839 2.975869 4.497714 10.392818 0.000000 11 C 2.496690 4.453586 5.941467 10.053294 1.562213 12 C 3.588748 2.428883 3.608839 10.445522 1.547208 13 C 4.674941 3.425749 4.407558 11.835117 1.535057 14 C 3.025084 5.385344 7.024931 10.102392 2.553700 15 C 1.298968 4.888089 6.496037 8.873384 2.558503 16 C 5.524587 4.317591 4.691573 12.934762 2.577534 17 C 5.502849 3.704991 4.720977 12.228996 2.548756 18 C 1.377523 5.990199 7.759635 6.865595 4.443917 19 C 6.854946 5.239801 5.241079 14.231330 3.867770 20 C 6.838027 4.733842 5.264700 13.582220 3.844791 21 C 6.060441 2.199030 1.324460 12.290303 3.602470 22 C 2.315154 6.471037 7.945840 7.773984 4.816200 23 C 7.398528 5.388159 5.486576 14.502762 4.332895 24 C 2.454675 6.708630 8.609480 5.395591 5.555436 25 C 6.400055 1.323738 1.353564 11.740753 4.126172 26 C 3.744739 7.874790 9.663787 4.833287 6.839272 27 C 2.832081 6.534076 8.614591 4.833661 5.624643 28 C 4.879702 8.737848 10.593530 3.511325 7.940681 29 C 4.217397 7.546351 9.641945 3.511309 6.917368 30 C 5.073885 8.595395 10.588106 2.592014 7.979793 31 C 6.468530 9.728633 11.726615 1.163399 9.297904 32 H 3.329166 4.967444 6.097713 10.940796 2.143591 33 H 2.971104 2.732559 4.162030 9.472647 2.161034 34 H 4.073261 3.303456 3.919512 11.130285 2.194551 35 H 2.800207 5.292553 7.171692 9.324193 2.831204 36 H 4.064198 5.514765 6.981143 11.070511 2.769908 37 H 3.253505 6.388646 7.984478 10.137257 3.502509 38 H 3.791054 1.918969 4.050319 9.732401 1.934193 39 H 5.277274 3.548283 4.951697 11.529045 2.710643 40 H 7.586065 6.077384 5.799648 15.069932 4.730403 41 H 7.579706 5.307376 5.847976 13.991609 4.714263 42 H 6.414331 3.228223 2.153102 12.899569 4.011331 43 H 3.359212 7.329315 8.687048 7.745224 5.835010 44 H 7.101391 2.103291 2.150387 11.898670 4.960477 45 H 4.108451 8.273178 9.903707 5.634088 7.126614 46 H 2.452409 5.808251 7.969773 5.652280 4.850172 47 H 5.845863 9.678857 11.457154 3.494545 8.916795 48 H 4.846288 7.696660 9.852689 3.494774 7.247803 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104845 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834031 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439587 22 C 3.914446 4.586997 6.197627 4.757835 2.438891 23 C 5.074064 5.088468 2.797945 5.177824 6.532327 24 C 4.942240 5.582800 7.052458 5.333103 3.584987 25 C 5.643744 3.478775 4.235290 6.573621 6.148193 26 C 6.172396 6.711926 8.344794 6.612025 4.731270 27 C 5.224574 5.847273 7.072591 5.375634 4.124303 28 C 7.364728 7.843489 9.450374 7.687273 5.979221 29 C 6.587299 7.114822 8.343156 6.648628 5.509906 30 C 7.548363 8.024834 9.455172 7.708289 6.310055 31 C 8.922857 9.347731 10.754843 9.014309 7.720507 32 H 1.094245 2.814695 2.635136 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829550 4.236449 3.133506 35 H 2.167193 4.189390 3.538462 1.091014 2.749589 36 H 2.172194 4.240768 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788217 3.750410 39 H 3.766742 3.870756 2.131121 3.653092 4.950883 40 H 5.147800 5.092092 3.427726 5.607342 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931638 6.400640 5.626444 43 H 4.948403 5.464091 7.199066 5.798122 3.498729 44 H 6.490803 4.461888 5.034043 7.289017 6.983630 45 H 6.359040 6.879024 8.609537 6.922049 4.861913 46 H 4.573175 5.258387 6.231670 4.612079 3.718022 47 H 8.303661 8.740451 10.432147 8.663699 6.875382 48 H 7.050523 7.552863 8.595009 6.975240 6.140497 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824631 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770289 4.299013 6.832946 4.530031 4.985246 22 C 6.664057 7.300774 1.373746 8.017092 8.567287 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924215 7.806560 1.470229 9.274906 9.174915 25 C 4.906902 4.337292 7.253853 5.578281 5.069967 26 C 9.134332 9.162812 2.510950 10.499926 10.528421 27 C 8.129793 7.592944 2.482733 9.429868 8.963031 28 C 10.331743 10.158932 3.780363 11.689531 11.537143 29 C 9.451436 8.762198 3.762700 10.734378 10.121749 30 C 10.479809 9.985241 4.273612 11.801962 11.358467 31 C 11.825698 11.203402 5.702207 13.133294 12.566738 32 H 2.738179 3.859481 4.307832 3.970262 4.827057 33 H 4.139901 4.491908 3.634729 5.471531 5.748344 34 H 2.893779 4.122798 4.799494 4.169900 5.117261 35 H 4.547219 3.840707 4.099330 5.565013 4.988872 36 H 3.346741 3.011416 5.347139 4.128567 3.849932 37 H 4.530113 4.637500 4.293212 5.492590 5.581313 38 H 4.023044 2.901096 4.936317 5.077998 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699277 4.790501 7.109229 4.386671 5.355547 43 H 7.582527 8.339966 2.220426 8.924872 9.593250 44 H 5.794315 4.888782 7.956050 6.362373 5.527993 45 H 9.254820 9.552116 2.745108 10.623683 10.892620 46 H 7.371396 6.637319 2.671093 8.625700 7.994845 47 H 11.260837 11.187168 4.655543 12.627785 12.564461 48 H 9.793146 8.846787 4.630078 11.020862 10.172438 21 22 23 24 25 21 C 0.000000 22 C 6.881897 0.000000 23 C 5.063879 8.855659 0.000000 24 C 7.827626 2.538462 9.809948 0.000000 25 C 2.090980 7.665355 5.625292 7.948203 0.000000 26 C 8.869107 3.026383 11.110369 1.403718 9.062843 27 C 7.996392 3.776910 9.773111 1.403218 7.763412 28 C 9.908394 4.409871 12.216126 2.425840 9.888808 29 C 9.132474 4.958869 11.008138 2.426748 8.707965 30 C 10.032685 5.218560 12.175434 2.803578 9.731597 31 C 11.259286 6.623475 13.446253 4.232192 10.808436 32 H 4.945082 4.212171 4.845079 5.688501 6.036409 33 H 3.200938 3.826929 6.131358 4.664282 3.871316 34 H 2.646437 4.615829 5.108658 6.064880 4.137498 35 H 6.403971 4.873251 5.722725 4.902773 6.523932 36 H 6.147267 5.781243 4.315746 6.398492 6.582057 37 H 7.005553 4.632307 5.935098 5.352399 7.591964 38 H 3.674879 5.668574 5.125126 5.630431 3.138569 39 H 4.680240 7.284713 3.372950 7.430686 4.273565 40 H 5.044402 8.517359 2.162736 9.989483 6.329233 41 H 5.767356 9.439577 2.145524 9.847000 5.532913 42 H 1.081130 6.952292 5.157144 8.219136 3.150568 43 H 7.618039 1.080610 9.826925 2.948442 8.470725 44 H 3.136696 8.482494 6.216921 8.509223 1.081487 45 H 9.018200 2.729620 11.352674 2.165551 9.438656 46 H 7.395911 4.042904 8.870603 2.147512 7.057263 47 H 10.758789 5.069038 13.205095 3.408739 10.799421 48 H 9.461281 5.900692 11.162493 3.409931 8.811510 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452757 1.428615 32 H 6.808407 6.143530 8.076902 7.522886 8.394712 33 H 5.737258 4.985753 6.842633 6.223859 7.057546 34 H 7.087424 6.532016 8.309343 7.839619 8.647178 35 H 6.243217 4.689233 7.183889 5.876876 7.031751 36 H 7.694182 6.366645 8.754333 7.608165 8.721867 37 H 6.515659 5.540824 7.612576 6.792993 7.738446 38 H 6.950293 5.295655 7.808277 6.372838 7.561287 39 H 8.816583 7.037925 9.704897 8.114793 9.397448 40 H 11.155672 10.252752 12.394141 11.584682 12.596352 41 H 11.226100 9.504234 12.161900 10.585119 11.875158 42 H 9.192534 8.548026 10.311979 9.739947 10.566402 43 H 2.918969 4.322940 4.254899 5.323130 5.299483 44 H 9.622522 8.174613 10.336495 8.997681 10.053761 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410811 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795050 0.000000 33 H 8.375650 3.252961 0.000000 34 H 10.008994 2.605514 1.778923 0.000000 35 H 8.273432 3.059628 4.266719 4.747886 0.000000 36 H 10.001509 2.495852 4.718874 4.526874 1.776025 37 H 9.047395 2.476030 4.855841 4.878030 1.774296 38 H 8.729651 4.034592 2.598105 3.460080 3.490689 39 H 10.546903 4.319929 4.529529 4.581903 3.540352 40 H 13.954418 4.494531 6.149402 4.651210 6.434440 41 H 13.020484 5.807071 6.601173 6.116758 5.550740 42 H 11.839120 4.907535 3.584444 2.546365 6.838153 43 H 6.633719 5.144526 4.666039 5.396506 5.930011 44 H 11.033636 6.968096 4.765888 5.189771 7.119256 45 H 4.581220 6.840296 5.920858 7.093331 6.713342 46 H 4.596591 5.578236 4.518562 6.038811 3.823255 47 H 2.676191 8.953786 7.720504 9.141046 8.206140 48 H 2.676153 8.052306 6.726719 8.371845 6.088239 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994814 4.822069 0.000000 39 H 3.174316 4.711907 2.413977 0.000000 40 H 4.929038 6.135527 6.056553 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410177 7.181037 4.505612 5.348152 4.682228 43 H 6.816214 5.593062 6.662755 8.345197 9.357187 44 H 7.267647 8.338407 3.663386 4.659111 7.148407 45 H 8.008009 6.736626 7.464732 9.317920 11.190497 46 H 5.532208 4.920499 4.403442 6.026004 9.500987 47 H 9.741807 8.530508 8.831842 10.759909 13.294358 48 H 7.851288 7.199906 6.471400 8.093544 11.928989 41 42 43 44 45 41 H 0.000000 42 H 6.227505 0.000000 43 H 10.484700 7.616161 0.000000 44 H 5.801605 4.167719 9.289870 0.000000 45 H 11.662304 9.219314 2.255147 10.080838 0.000000 46 H 8.488838 8.010718 4.795834 7.443744 4.298394 47 H 13.211264 11.115084 4.702437 11.253905 2.452105 48 H 10.531220 10.157263 6.345184 8.983329 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743430 0.0623743 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709504004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3149. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2025 888. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3149. Iteration 1 A^-1*A deviation from orthogonality is 4.63D-15 for 2531 2037. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000035 -0.000001507 -0.000000949 2 9 -0.000000091 -0.000000423 -0.000000372 3 9 -0.000000367 0.000001974 -0.000000061 4 8 -0.000000061 0.000000713 0.000000278 5 7 0.000000616 -0.000000032 0.000001248 6 7 0.000000105 -0.000000255 -0.000000695 7 7 -0.000000044 0.000000177 0.000001971 8 7 0.000000291 0.000000169 0.000002136 9 7 0.000000166 -0.000000508 0.000000039 10 6 0.000000030 0.000000295 0.000000073 11 6 -0.000000270 -0.000000027 -0.000000929 12 6 0.000000126 -0.000000144 0.000000713 13 6 -0.000000097 0.000000725 -0.000000068 14 6 -0.000000519 0.000000674 -0.000001342 15 6 -0.000000217 -0.000000633 -0.000000725 16 6 -0.000000151 0.000000356 -0.000000191 17 6 -0.000000269 0.000001552 0.000000158 18 6 0.000000072 -0.000001046 -0.000000515 19 6 -0.000000246 0.000000773 -0.000000244 20 6 -0.000000321 0.000001974 0.000000233 21 6 0.000000880 -0.000000585 0.000001789 22 6 0.000000083 -0.000001774 -0.000001133 23 6 -0.000000284 0.000001609 -0.000000073 24 6 -0.000000047 -0.000000988 -0.000000566 25 6 0.000000969 0.000000778 0.000002507 26 6 0.000000038 -0.000001602 -0.000000678 27 6 -0.000000048 -0.000000244 -0.000000205 28 6 0.000000140 -0.000001547 -0.000000419 29 6 -0.000000119 -0.000000079 -0.000000166 30 6 0.000000096 -0.000000712 -0.000000264 31 6 0.000000131 -0.000000638 -0.000000102 32 1 -0.000000236 -0.000000321 -0.000001023 33 1 0.000000283 -0.000000683 0.000000651 34 1 0.000000287 -0.000000830 0.000000350 35 1 -0.000000455 0.000001024 -0.000001133 36 1 -0.000000580 0.000001109 -0.000001311 37 1 -0.000000587 0.000000449 -0.000001888 38 1 0.000000071 0.000000855 0.000000858 39 1 -0.000000247 0.000001855 0.000000379 40 1 -0.000000206 0.000000466 -0.000000411 41 1 -0.000000397 0.000002609 0.000000344 42 1 0.000000517 -0.000000806 0.000001627 43 1 0.000000098 -0.000002342 -0.000001104 44 1 0.000000561 0.000000988 0.000002853 45 1 0.000000190 -0.000002201 -0.000000925 46 1 -0.000000096 0.000000304 -0.000000192 47 1 0.000000227 -0.000002001 -0.000000605 48 1 -0.000000059 0.000000498 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002853 RMS 0.000000902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000071 Search for a local minimum. Step number 209 out of a maximum of 288 All quantities 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= 1.46D-11 DEPred=-3.03D-11 R=-4.81D-01 Trust test=-4.81D-01 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-9.07028674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43760 0.56240 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 -0.00000 0.00000 2.84563 R21 2.06782 0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 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0.00000 -3.13999 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 -0.00000 0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.497030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595300 2.560096 2 9 0 -3.572669 -1.272264 1.666710 3 9 0 -6.950205 -1.307318 -1.571079 4 8 0 -0.926174 0.488296 -1.189486 5 7 0 -2.337248 2.045229 0.855974 6 7 0 1.552298 -0.731094 0.280553 7 7 0 -2.056188 2.825218 -0.211336 8 7 0 -3.813792 3.660734 0.926669 9 7 0 8.536340 1.812199 -1.368965 10 6 0 -1.598769 -0.113588 -0.111399 11 6 0 -0.842049 -1.436830 0.230529 12 6 0 -1.565815 0.843140 1.104101 13 6 0 -3.049142 -0.441382 -0.492668 14 6 0 -0.675951 -2.318591 -1.010147 15 6 0 0.497082 -1.198519 0.876666 16 6 0 -3.964459 -0.998948 0.401757 17 6 0 -3.519975 -0.193043 -1.784363 18 6 0 2.634597 -0.650793 1.128934 19 6 0 -5.275868 -1.299033 0.071118 20 6 0 -4.827796 -0.476984 -2.166573 21 6 0 -3.386780 2.555506 1.518552 22 6 0 2.388949 -1.078347 2.411133 23 6 0 -5.685239 -1.026159 -1.225830 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971906 3.777371 -0.126782 26 6 0 5.071602 -0.109655 1.399200 27 6 0 3.974882 0.359392 -0.700581 28 6 0 6.261743 0.388738 0.895846 29 6 0 5.160121 0.859854 -1.215760 30 6 0 6.313201 0.878169 -0.418292 31 6 0 7.538597 1.392806 -0.942213 32 1 0 -1.464039 -1.965965 0.958895 33 1 0 -0.528807 1.131598 1.293864 34 1 0 -1.974408 0.369031 1.996214 35 1 0 -0.042106 -1.822156 -1.746424 36 1 0 -1.646866 -2.529387 -1.465648 37 1 0 -0.212385 -3.269213 -0.733923 38 1 0 -1.187108 1.430091 -1.201671 39 1 0 -2.826932 0.228620 -2.503488 40 1 0 -5.949624 -1.729873 0.802054 41 1 0 -5.179902 -0.279687 -3.172799 42 1 0 -3.793326 2.101902 2.411752 43 1 0 3.058310 -1.114283 3.258707 44 1 0 -3.024276 4.579918 -0.849824 45 1 0 5.054321 -0.489613 2.415234 46 1 0 3.078625 0.343125 -1.310268 47 1 0 7.153823 0.399576 1.512872 48 1 0 5.198824 1.237920 -2.231889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610425 4.273331 6.297522 0.000000 5 N 5.076675 3.631710 6.197542 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129018 4.813278 7 N 5.930676 4.755642 6.548142 2.773972 1.351491 8 N 7.158654 4.994024 6.384150 4.783390 2.189757 9 N 9.352238 12.859134 15.798902 9.556365 11.101332 10 C 3.861742 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673146 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916996 14 C 3.916891 4.080604 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023241 4.307640 16 C 5.231484 1.352149 3.591915 3.738332 3.481543 17 C 6.260152 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261436 9.979455 4.399056 5.662358 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406452 4.111189 2.355565 4.136317 4.658345 21 C 5.961502 3.835143 6.096329 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138956 5.874707 23 C 7.499629 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641536 11.139099 5.197338 6.619295 25 C 7.073809 5.392248 6.615657 4.016513 2.090195 26 C 4.702538 8.726204 12.441093 6.559890 7.734965 27 C 4.976474 8.076626 11.085721 4.927068 6.716241 28 C 6.077493 10.003440 13.546878 7.484964 8.757180 29 C 6.294000 9.440136 12.307837 6.097682 7.868147 30 C 6.766619 10.329667 13.491598 7.290768 8.821341 31 C 8.191202 11.720465 14.751662 8.516551 10.059396 32 H 2.768309 2.329923 6.077219 3.305788 4.106430 33 H 3.272550 3.896493 7.442484 2.595914 2.072904 34 H 3.416598 2.314489 6.347777 3.355846 2.059476 35 H 4.387107 4.941329 6.929476 2.535733 5.195846 36 H 4.784286 3.885967 5.443342 3.114814 5.176260 37 H 3.821657 4.587194 7.067395 3.851741 5.940212 38 H 5.206638 4.606651 6.390866 0.977350 2.436210 39 H 6.469804 4.494366 4.497763 2.325277 3.850434 40 H 6.940890 2.570400 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451323 42 H 5.869984 3.462481 6.119772 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183106 6.698335 44 H 8.006793 6.393881 7.112853 4.610724 3.131517 45 H 4.433281 8.694699 12.675487 7.051003 7.968188 46 H 4.908832 7.464019 10.167075 4.009250 6.076302 47 H 6.775795 10.857086 14.537807 8.520385 9.655056 48 H 7.117699 9.921652 12.430358 6.258126 8.184072 6 7 8 9 10 6 N 0.000000 7 N 5.090234 0.000000 8 N 6.964234 2.254399 0.000000 9 N 7.613546 10.703642 12.696960 0.000000 10 C 3.234836 2.975870 4.497713 10.392812 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588742 2.428883 3.608840 10.445509 1.547208 13 C 4.674940 3.425753 4.407558 11.835114 1.535057 14 C 3.025087 5.385344 7.024930 10.102399 2.553699 15 C 1.298968 4.888088 6.496036 8.873384 2.558503 16 C 5.524586 4.317595 4.691575 12.934758 2.577534 17 C 5.502848 3.704995 4.720977 12.228993 2.548756 18 C 1.377523 5.990196 7.759634 6.865595 4.443917 19 C 6.854945 5.239806 5.241081 14.231327 3.867771 20 C 6.838026 4.733847 5.264700 13.582219 3.844791 21 C 6.060435 2.199029 1.324460 12.290283 3.602469 22 C 2.315154 6.471043 7.945849 7.773983 4.816203 23 C 7.398527 5.388164 5.486578 14.502760 4.332895 24 C 2.454675 6.708622 8.609473 5.395591 5.555434 25 C 6.400047 1.323738 1.353564 11.740726 4.126173 26 C 3.744737 7.874814 9.663817 4.833288 6.839281 27 C 2.832083 6.534024 8.614538 4.833661 5.624627 28 C 4.879701 8.737864 10.593551 3.511325 7.940687 29 C 4.217398 7.546300 9.641890 3.511309 6.917354 30 C 5.073885 8.595377 10.588088 2.592014 7.979789 31 C 6.468530 9.728612 11.726593 1.163399 9.297899 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971097 2.732558 4.162030 9.472632 2.161034 34 H 4.073257 3.303456 3.919512 11.130273 2.194551 35 H 2.800210 5.292552 7.171690 9.324201 2.831203 36 H 4.064201 5.514766 6.981143 11.070519 2.769908 37 H 3.253509 6.388646 7.984477 10.137269 3.502509 38 H 3.791049 1.918970 4.050318 9.732390 1.934193 39 H 5.277272 3.548286 4.951695 11.529043 2.710643 40 H 7.586064 6.077389 5.799651 15.069929 4.730404 41 H 7.579705 5.307381 5.847975 13.991608 4.714263 42 H 6.414325 3.228223 2.153102 12.899551 4.011330 43 H 3.359212 7.329322 8.687058 7.745221 5.835014 44 H 7.101383 2.103291 2.150387 11.898639 4.960478 45 H 4.108447 8.273229 9.903770 5.634089 7.126631 46 H 2.452413 5.808162 7.969683 5.652280 4.850143 47 H 5.845861 9.678891 11.457197 3.494545 8.916807 48 H 4.846290 7.696581 9.852603 3.494774 7.247780 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439587 22 C 3.914446 4.587003 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177824 6.532326 24 C 4.942240 5.582796 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172394 6.711944 8.344800 6.612013 4.731268 27 C 5.224576 5.847239 7.072580 5.375655 4.124305 28 C 7.364727 7.843501 9.450379 7.687265 5.979220 29 C 6.587302 7.114790 8.343145 6.648648 5.509907 30 C 7.548363 8.024824 9.455169 7.708295 6.310055 31 C 8.922858 9.347719 10.754839 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626444 43 H 4.948403 5.464098 7.199068 5.798118 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359036 6.879062 8.609549 6.922024 4.861910 46 H 4.573180 5.258328 6.231649 4.612119 3.718025 47 H 8.303659 8.740476 10.432157 8.663683 6.875381 48 H 7.050527 7.552815 8.594992 6.975271 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832945 4.530032 4.985245 22 C 6.664059 7.300776 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274905 9.174915 25 C 4.906907 4.337296 7.253850 5.578287 5.069972 26 C 9.134338 9.162817 2.510949 10.499931 10.528426 27 C 8.129783 7.592934 2.482733 9.429860 8.963024 28 C 10.331747 10.158937 3.780363 11.689534 11.537147 29 C 9.451426 8.762189 3.762700 10.734370 10.121742 30 C 10.479807 9.985239 4.273612 11.801960 11.358466 31 C 11.825694 11.203400 5.702207 13.133292 12.566736 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139902 4.491908 3.634728 5.471532 5.748345 34 H 2.893780 4.122798 4.799494 4.169900 5.117261 35 H 4.547220 3.840707 4.099330 5.565014 4.988872 36 H 3.346742 3.011415 5.347139 4.128568 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023046 2.901097 4.936317 5.077999 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699275 4.790498 7.109230 4.386668 5.355543 43 H 7.582529 8.339969 2.220425 8.924874 9.593252 44 H 5.794321 4.888787 7.956047 6.362379 5.527999 45 H 9.254831 9.552127 2.745107 10.623693 10.892629 46 H 7.371379 6.637301 2.671093 8.625686 7.994832 47 H 11.260845 11.187176 4.655543 12.627792 12.564468 48 H 9.793131 8.846773 4.630078 11.020850 10.172427 21 22 23 24 25 21 C 0.000000 22 C 6.881906 0.000000 23 C 5.063878 8.855661 0.000000 24 C 7.827621 2.538461 9.809947 0.000000 25 C 2.090980 7.665362 5.625298 7.948195 0.000000 26 C 8.869134 3.026384 11.110373 1.403718 9.062870 27 C 7.996345 3.776909 9.773104 1.403218 7.763356 28 C 9.908413 4.409872 12.216130 2.425840 9.888826 29 C 9.132426 4.958867 11.008132 2.426748 8.707907 30 C 10.032670 5.218559 12.175432 2.803578 9.731576 31 C 11.259267 6.623474 13.446251 4.232192 10.808412 32 H 4.945082 4.212170 4.845078 5.688501 6.036411 33 H 3.200939 3.826936 6.131359 4.664276 3.871316 34 H 2.646437 4.615836 5.108658 6.064876 4.137499 35 H 6.403970 4.873248 5.722725 4.902775 6.523931 36 H 6.147266 5.781241 4.315746 6.398494 6.582058 37 H 7.005553 4.632301 5.935098 5.352402 7.591964 38 H 3.674878 5.668579 5.125128 5.630428 3.138569 39 H 4.680239 7.284715 3.372950 7.430686 4.273568 40 H 5.044404 8.517360 2.162736 9.989482 6.329240 41 H 5.767354 9.439579 2.145524 9.847000 5.532918 42 H 1.081130 6.952302 5.157141 8.219132 3.150568 43 H 7.618049 1.080610 9.826927 2.948441 8.470733 44 H 3.136696 8.482500 6.216929 8.509214 1.081487 45 H 9.018258 2.729622 11.352682 2.165551 9.438714 46 H 7.395831 4.042902 8.870591 2.147512 7.057168 47 H 10.758827 5.069038 13.205101 3.408739 10.799460 48 H 9.461207 5.900690 11.162483 3.409931 8.811420 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522890 8.394713 33 H 5.737280 4.985712 6.842647 6.223821 7.057533 34 H 7.087441 6.531986 8.309355 7.839590 8.647168 35 H 6.243205 4.689256 7.183881 5.876898 7.031757 36 H 7.694171 6.366665 8.754325 7.608184 8.721872 37 H 6.515639 5.540857 7.612562 6.793024 7.738455 38 H 6.950309 5.295623 7.808289 6.372807 7.561279 39 H 8.816589 7.037916 9.704903 8.114784 9.397447 40 H 11.155676 10.252744 12.394144 11.584675 12.596349 41 H 11.226104 9.504228 12.161904 10.585113 11.875158 42 H 9.192562 8.547983 10.311999 9.739904 10.566389 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622549 8.174554 10.336513 8.997618 10.053738 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410811 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252961 0.000000 34 H 10.008983 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526874 1.776025 37 H 9.047405 2.476030 4.855840 4.878031 1.774296 38 H 8.729641 4.034592 2.598106 3.460081 3.490687 39 H 10.546901 4.319927 4.529529 4.581903 3.540351 40 H 13.954416 4.494531 6.149403 4.651210 6.434441 41 H 13.020483 5.807070 6.601174 6.116757 5.550740 42 H 11.839104 4.907536 3.584446 2.546366 6.838151 43 H 6.633717 5.144526 4.666047 5.396513 5.930008 44 H 11.033608 6.968098 4.765887 5.189772 7.119255 45 H 4.581220 6.840290 5.920905 7.093369 6.713317 46 H 4.596591 5.578243 4.518490 6.038761 3.823301 47 H 2.676191 8.953782 7.720532 9.141069 8.206125 48 H 2.676153 8.052312 6.726663 8.371802 6.088274 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822067 0.000000 39 H 3.174314 4.711906 2.413977 0.000000 40 H 4.929039 6.135528 6.056555 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410176 7.181037 4.505611 5.348148 4.682227 43 H 6.816211 5.593056 6.662761 8.345200 9.357189 44 H 7.267649 8.338407 3.663386 4.659115 7.148414 45 H 8.007985 6.736584 7.464764 9.317931 11.190505 46 H 5.532245 4.920560 4.403381 6.025985 9.500974 47 H 9.741792 8.530482 8.831864 10.759918 13.294365 48 H 7.851318 7.199954 6.471352 8.093529 11.928977 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484701 7.616173 0.000000 44 H 5.801612 4.167719 9.289877 0.000000 45 H 11.662312 9.219372 2.255154 10.080897 0.000000 46 H 8.488828 8.010645 4.795829 7.443644 4.298394 47 H 13.211271 11.115123 4.702439 11.253945 2.452105 48 H 10.531211 10.157196 6.345179 8.983231 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709875977 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 17. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2531 2037. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 -0.000001582 -0.000001051 2 9 -0.000000043 -0.000000396 -0.000000408 3 9 -0.000000408 0.000001971 -0.000000073 4 8 -0.000000083 0.000000821 0.000000326 5 7 0.000000291 -0.000000069 0.000001407 6 7 -0.000000146 -0.000000418 -0.000000645 7 7 0.000000447 0.000000455 0.000001703 8 7 0.000000624 -0.000000022 0.000002546 9 7 0.000000079 -0.000000565 0.000000072 10 6 -0.000000081 0.000000307 0.000000047 11 6 -0.000000223 0.000000000 -0.000000804 12 6 0.000000258 -0.000000432 0.000000578 13 6 -0.000000155 0.000000756 -0.000000005 14 6 -0.000000483 0.000000686 -0.000001322 15 6 -0.000000047 -0.000000559 -0.000000815 16 6 -0.000000101 0.000000406 -0.000000245 17 6 -0.000000197 0.000001562 0.000000258 18 6 -0.000000039 -0.000001048 -0.000000774 19 6 -0.000000202 0.000000774 -0.000000223 20 6 -0.000000313 0.000001994 0.000000161 21 6 0.000000528 -0.000000323 0.000001762 22 6 0.000000070 -0.000001762 -0.000000881 23 6 -0.000000315 0.000001574 -0.000000022 24 6 0.000000063 -0.000000949 -0.000000540 25 6 0.000000613 0.000000517 0.000002357 26 6 0.000000124 -0.000001579 -0.000000651 27 6 -0.000000055 -0.000000224 -0.000000307 28 6 0.000000118 -0.000001483 -0.000000495 29 6 -0.000000009 -0.000000114 -0.000000135 30 6 0.000000054 -0.000000748 -0.000000231 31 6 0.000000185 -0.000000593 -0.000000113 32 1 -0.000000214 -0.000000319 -0.000001028 33 1 0.000000294 -0.000000647 0.000000640 34 1 0.000000258 -0.000000821 0.000000347 35 1 -0.000000495 0.000000995 -0.000001088 36 1 -0.000000559 0.000001092 -0.000001326 37 1 -0.000000603 0.000000451 -0.000001906 38 1 0.000000080 0.000000871 0.000000878 39 1 -0.000000256 0.000001866 0.000000365 40 1 -0.000000203 0.000000466 -0.000000416 41 1 -0.000000406 0.000002615 0.000000321 42 1 0.000000586 -0.000000765 0.000001498 43 1 0.000000166 -0.000002332 -0.000001017 44 1 0.000000599 0.000000971 0.000002857 45 1 0.000000161 -0.000002160 -0.000000889 46 1 -0.000000110 0.000000266 -0.000000196 47 1 0.000000213 -0.000001972 -0.000000596 48 1 -0.000000066 0.000000467 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002857 RMS 0.000000895 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 210 out of a maximum of 288 All quantities 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= -3.05D-11 DEPred=-3.50D-11 R= 8.71D-01 Trust test= 8.71D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.31200344D-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= 1.33518508D-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 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 -0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 -0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 -0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D3 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D4 3.13417 -0.00000 0.00000 0.00000 0.00000 3.13417 D5 -2.80321 0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 -0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 -0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 -0.00000 0.00000 0.00000 0.00000 -0.98617 D11 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0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.664846D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595297 2.560095 2 9 0 -3.572668 -1.272267 1.666707 3 9 0 -6.950204 -1.307317 -1.571082 4 8 0 -0.926175 0.488300 -1.189484 5 7 0 -2.337251 2.045228 0.855979 6 7 0 1.552299 -0.731093 0.280552 7 7 0 -2.056193 2.825219 -0.211329 8 7 0 -3.813797 3.660731 0.926679 9 7 0 8.536344 1.812190 -1.368968 10 6 0 -1.598769 -0.113586 -0.111398 11 6 0 -0.842048 -1.436828 0.230527 12 6 0 -1.565816 0.843139 1.104103 13 6 0 -3.049142 -0.441380 -0.492669 14 6 0 -0.675950 -2.318587 -1.010151 15 6 0 0.497082 -1.198518 0.876664 16 6 0 -3.964459 -0.998949 0.401755 17 6 0 -3.519975 -0.193039 -1.784363 18 6 0 2.634598 -0.650792 1.128933 19 6 0 -5.275867 -1.299034 0.071115 20 6 0 -4.827795 -0.476981 -2.166575 21 6 0 -3.386783 2.555502 1.518559 22 6 0 2.388948 -1.078344 2.411132 23 6 0 -5.685238 -1.026157 -1.225833 24 6 0 3.909278 -0.131163 0.612457 25 6 0 -2.971912 3.777370 -0.126773 26 6 0 5.071598 -0.109638 1.399206 27 6 0 3.974888 0.359374 -0.700588 28 6 0 6.261740 0.388753 0.895851 29 6 0 5.160127 0.859833 -1.215768 30 6 0 6.313204 0.878164 -0.418294 31 6 0 7.538601 1.392799 -0.942215 32 1 0 -1.464038 -1.965965 0.958891 33 1 0 -0.528808 1.131598 1.293867 34 1 0 -1.974408 0.369027 1.996215 35 1 0 -0.042105 -1.822150 -1.746427 36 1 0 -1.646864 -2.529383 -1.465652 37 1 0 -0.212383 -3.269210 -0.733929 38 1 0 -1.187109 1.430095 -1.201668 39 1 0 -2.826932 0.228625 -2.503488 40 1 0 -5.949624 -1.729876 0.802050 41 1 0 -5.179901 -0.279681 -3.172800 42 1 0 -3.793327 2.101896 2.411759 43 1 0 3.058309 -1.114280 3.258707 44 1 0 -3.024283 4.579919 -0.849814 45 1 0 5.054313 -0.489581 2.415245 46 1 0 3.078635 0.343094 -1.310280 47 1 0 7.153816 0.399603 1.512882 48 1 0 5.198835 1.237884 -2.231902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610423 4.273331 6.297522 0.000000 5 N 5.076671 3.631709 6.197541 2.932419 0.000000 6 N 2.562273 5.336627 8.720845 3.129019 4.813281 7 N 5.930673 4.755640 6.548139 2.773971 1.351491 8 N 7.158650 4.994022 6.384150 4.783391 2.189757 9 N 9.352238 12.859136 15.798903 9.556367 11.101341 10 C 3.861740 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673142 2.969668 6.385352 2.407404 1.449722 13 C 5.018739 2.372205 4.138974 2.420093 2.916995 14 C 3.916893 4.080605 6.379935 2.823719 5.028443 15 C 1.749970 4.146382 7.839986 3.023241 4.307640 16 C 5.231483 1.352148 3.591915 3.738331 3.481542 17 C 6.260151 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261436 9.979455 4.399056 5.662359 19 C 6.538939 2.333992 2.345268 4.868624 4.520572 20 C 7.406452 4.111189 2.355565 4.136317 4.658345 21 C 5.961497 3.835142 6.096329 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138954 5.874705 23 C 7.499629 3.590307 1.341039 4.994355 4.997636 24 C 3.978994 7.641537 11.139099 5.197339 6.619298 25 C 7.073805 5.392246 6.615655 4.016513 2.090194 26 C 4.702538 8.726202 12.441092 6.559888 7.734959 27 C 4.976474 8.076630 11.085723 4.927074 6.716257 28 C 6.077493 10.003439 13.546877 7.484962 8.757177 29 C 6.294000 9.440140 12.307839 6.097688 7.868162 30 C 6.766619 10.329669 13.491599 7.290770 8.821348 31 C 8.191203 11.720468 14.751663 8.516554 10.059404 32 H 2.768309 2.329923 6.077219 3.305788 4.106429 33 H 3.272546 3.896493 7.442484 2.595913 2.072904 34 H 3.416594 2.314489 6.347778 3.355846 2.059476 35 H 4.387108 4.941329 6.929476 2.535734 5.195847 36 H 4.784287 3.885967 5.443342 3.114815 5.176260 37 H 3.821659 4.587194 7.067395 3.851741 5.940212 38 H 5.206635 4.606650 6.390865 0.977350 2.436211 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225280 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869979 3.462480 6.119774 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183105 6.698333 44 H 8.006790 6.393879 7.112850 4.610725 3.131517 45 H 4.433281 8.694695 12.675485 7.050998 7.968174 46 H 4.908833 7.464026 10.167078 4.009261 6.076327 47 H 6.775795 10.857084 14.537805 8.520382 9.655048 48 H 7.117699 9.921658 12.430361 6.258135 8.184095 6 7 8 9 10 6 N 0.000000 7 N 5.090238 0.000000 8 N 6.964237 2.254399 0.000000 9 N 7.613546 10.703653 12.696971 0.000000 10 C 3.234837 2.975869 4.497713 10.392815 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588745 2.428883 3.608839 10.445514 1.547208 13 C 4.674940 3.425751 4.407558 11.835116 1.535057 14 C 3.025085 5.385344 7.024930 10.102397 2.553699 15 C 1.298968 4.888088 6.496036 8.873384 2.558503 16 C 5.524586 4.317593 4.691574 12.934760 2.577534 17 C 5.502848 3.704993 4.720977 12.228995 2.548756 18 C 1.377523 5.990198 7.759635 6.865595 4.443918 19 C 6.854945 5.239804 5.241080 14.231329 3.867771 20 C 6.838027 4.733845 5.264701 13.582220 3.844791 21 C 6.060437 2.199030 1.324460 12.290292 3.602469 22 C 2.315154 6.471042 7.945846 7.773983 4.816202 23 C 7.398527 5.388162 5.486577 14.502762 4.332895 24 C 2.454675 6.708626 8.609476 5.395591 5.555435 25 C 6.400050 1.323738 1.353564 11.740738 4.126173 26 C 3.744737 7.874809 9.663809 4.833288 6.839279 27 C 2.832083 6.534042 8.614556 4.833662 5.624632 28 C 4.879701 8.737862 10.593547 3.511325 7.940686 29 C 4.217398 7.546318 9.641910 3.511309 6.917359 30 C 5.073885 8.595386 10.588096 2.592014 7.979791 31 C 6.468530 9.728622 11.726603 1.163399 9.297902 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971100 2.732558 4.162030 9.472638 2.161034 34 H 4.073258 3.303456 3.919512 11.130278 2.194551 35 H 2.800209 5.292553 7.171690 9.324199 2.831203 36 H 4.064200 5.514765 6.981143 11.070516 2.769908 37 H 3.253507 6.388646 7.984477 10.137264 3.502509 38 H 3.791051 1.918970 4.050319 9.732396 1.934193 39 H 5.277272 3.548285 4.951696 11.529044 2.710643 40 H 7.586065 6.077387 5.799649 15.069930 4.730404 41 H 7.579706 5.307379 5.847976 13.991609 4.714263 42 H 6.414327 3.228223 2.153102 12.899559 4.011330 43 H 3.359212 7.329320 8.687055 7.745222 5.835013 44 H 7.101386 2.103291 2.150387 11.898653 4.960478 45 H 4.108448 8.273215 9.903752 5.634089 7.126626 46 H 2.452412 5.808192 7.969712 5.652280 4.850152 47 H 5.845862 9.678883 11.457187 3.494545 8.916804 48 H 4.846290 7.696608 9.852632 3.494774 7.247788 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439587 22 C 3.914446 4.587001 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177824 6.532327 24 C 4.942240 5.582798 7.052457 5.333104 3.584987 25 C 5.643744 3.478775 4.235292 6.573621 6.148193 26 C 6.172395 6.711940 8.344799 6.612016 4.731269 27 C 5.224576 5.847251 7.072584 5.375648 4.124304 28 C 7.364727 7.843498 9.450378 7.687267 5.979220 29 C 6.587301 7.114801 8.343149 6.648641 5.509907 30 C 7.548363 8.024828 9.455171 7.708293 6.310055 31 C 8.922858 9.347724 10.754841 9.014313 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767853 1.089768 2.829551 4.236449 3.133506 35 H 2.167194 4.189389 3.538461 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607343 6.468998 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931636 6.400639 5.626444 43 H 4.948403 5.464095 7.199068 5.798119 3.498729 44 H 6.490804 4.461888 5.034046 7.289017 6.983630 45 H 6.359037 6.879051 8.609546 6.922031 4.861911 46 H 4.573179 5.258347 6.231656 4.612107 3.718024 47 H 8.303659 8.740469 10.432154 8.663687 6.875381 48 H 7.050526 7.552831 8.594998 6.975261 6.140498 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770289 4.299013 6.832946 4.530031 4.985246 22 C 6.664058 7.300775 1.373746 8.017093 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924215 7.806560 1.470229 9.274905 9.174915 25 C 4.906905 4.337295 7.253852 5.578284 5.069970 26 C 9.134336 9.162816 2.510949 10.499930 10.528425 27 C 8.129787 7.592937 2.482733 9.429863 8.963026 28 C 10.331747 10.158936 3.780363 11.689534 11.537146 29 C 9.451430 8.762192 3.762700 10.734373 10.121744 30 C 10.479808 9.985240 4.273612 11.801961 11.358467 31 C 11.825696 11.203401 5.702207 13.133293 12.566737 32 H 2.738179 3.859480 4.307831 3.970262 4.827056 33 H 4.139902 4.491908 3.634729 5.471532 5.748345 34 H 2.893780 4.122798 4.799494 4.169901 5.117262 35 H 4.547220 3.840706 4.099330 5.565014 4.988872 36 H 3.346742 3.011415 5.347139 4.128568 3.849931 37 H 4.530114 4.637499 4.293211 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699276 4.790500 7.109230 4.386669 5.355545 43 H 7.582529 8.339968 2.220426 8.924874 9.593252 44 H 5.794318 4.888785 7.956049 6.362376 5.527997 45 H 9.254828 9.552124 2.745107 10.623690 10.892626 46 H 7.371384 6.637307 2.671093 8.625691 7.994836 47 H 11.260843 11.187174 4.655543 12.627790 12.564466 48 H 9.793137 8.846778 4.630079 11.020854 10.172431 21 22 23 24 25 21 C 0.000000 22 C 6.881903 0.000000 23 C 5.063879 8.855660 0.000000 24 C 7.827623 2.538461 9.809948 0.000000 25 C 2.090980 7.665360 5.625296 7.948199 0.000000 26 C 8.869127 3.026384 11.110372 1.403718 9.062864 27 C 7.996361 3.776909 9.773107 1.403218 7.763375 28 C 9.908408 4.409872 12.216129 2.425840 9.888823 29 C 9.132443 4.958868 11.008134 2.426748 8.707927 30 C 10.032676 5.218559 12.175433 2.803578 9.731585 31 C 11.259276 6.623474 13.446253 4.232192 10.808423 32 H 4.945082 4.212170 4.845078 5.688501 6.036410 33 H 3.200939 3.826934 6.131359 4.664278 3.871316 34 H 2.646437 4.615833 5.108659 6.064878 4.137499 35 H 6.403970 4.873249 5.722725 4.902774 6.523931 36 H 6.147266 5.781241 4.315746 6.398493 6.582058 37 H 7.005553 4.632302 5.935098 5.352400 7.591964 38 H 3.674879 5.668578 5.125127 5.630430 3.138569 39 H 4.680240 7.284714 3.372950 7.430686 4.273568 40 H 5.044403 8.517360 2.162736 9.989483 6.329237 41 H 5.767355 9.439578 2.145524 9.847000 5.532917 42 H 1.081130 6.952298 5.157143 8.219134 3.150568 43 H 7.618046 1.080610 9.826926 2.948441 8.470731 44 H 3.136696 8.482498 6.216926 8.509219 1.081487 45 H 9.018241 2.729621 11.352679 2.165551 9.438698 46 H 7.395857 4.042902 8.870595 2.147512 7.057199 47 H 10.758817 5.069038 13.205100 3.408739 10.799451 48 H 9.461232 5.900690 11.162487 3.409931 8.811451 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808405 6.143533 8.076901 7.522889 8.394713 33 H 5.737274 4.985726 6.842644 6.223834 7.057539 34 H 7.087436 6.531996 8.309352 7.839600 8.647172 35 H 6.243209 4.689249 7.183883 5.876891 7.031755 36 H 7.694174 6.366658 8.754327 7.608177 8.721870 37 H 6.515644 5.540846 7.612565 6.793014 7.738451 38 H 6.950305 5.295634 7.808286 6.372818 7.561283 39 H 8.816588 7.037919 9.704901 8.114787 9.397448 40 H 11.155676 10.252747 12.394143 11.584678 12.596351 41 H 11.226103 9.504230 12.161903 10.585115 11.875158 42 H 9.192554 8.547997 10.311994 9.739919 10.566394 43 H 2.918970 4.322938 4.254899 5.323128 5.299482 44 H 9.622543 8.174575 10.336511 8.997641 10.053749 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375642 3.252961 0.000000 34 H 10.008987 2.605515 1.778923 0.000000 35 H 8.273436 3.059628 4.266719 4.747886 0.000000 36 H 10.001513 2.495852 4.718874 4.526874 1.776025 37 H 9.047401 2.476030 4.855840 4.878031 1.774296 38 H 8.729646 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319928 4.529529 4.581903 3.540351 40 H 13.954417 4.494531 6.149403 4.651211 6.434441 41 H 13.020484 5.807070 6.601173 6.116758 5.550739 42 H 11.839111 4.907536 3.584445 2.546366 6.838151 43 H 6.633718 5.144526 4.666045 5.396511 5.930009 44 H 11.033621 6.968097 4.765888 5.189772 7.119255 45 H 4.581220 6.840291 5.920891 7.093357 6.713325 46 H 4.596591 5.578241 4.518513 6.038777 3.823287 47 H 2.676191 8.953783 7.720525 9.141062 8.206129 48 H 2.676153 8.052310 6.726681 8.371816 6.088263 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929039 6.135528 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410177 7.181036 4.505612 5.348150 4.682227 43 H 6.816212 5.593057 6.662759 8.345199 9.357188 44 H 7.267648 8.338407 3.663386 4.659114 7.148411 45 H 8.007992 6.736596 7.464755 9.317928 11.190503 46 H 5.532233 4.920541 4.403401 6.025991 9.500979 47 H 9.741796 8.530489 8.831859 10.759916 13.294363 48 H 7.851308 7.199938 6.471369 8.093535 11.928982 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484701 7.616169 0.000000 44 H 5.801610 4.167719 9.289875 0.000000 45 H 11.662309 9.219355 2.255152 10.080881 0.000000 46 H 8.488831 8.010669 4.795831 7.443677 4.298394 47 H 13.211269 11.115113 4.702438 11.253936 2.452105 48 H 10.531214 10.157218 6.345181 8.983265 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709269828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3425 470. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3021 821. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000014 -0.000001570 -0.000001030 2 9 -0.000000040 -0.000000402 -0.000000393 3 9 -0.000000378 0.000001976 -0.000000064 4 8 -0.000000053 0.000000809 0.000000298 5 7 0.000000444 -0.000000140 0.000001354 6 7 -0.000000047 -0.000000372 -0.000000639 7 7 0.000000302 0.000000408 0.000001812 8 7 0.000000580 0.000000090 0.000002389 9 7 0.000000092 -0.000000550 0.000000068 10 6 -0.000000028 0.000000312 0.000000052 11 6 -0.000000233 -0.000000005 -0.000000822 12 6 0.000000217 -0.000000353 0.000000607 13 6 -0.000000126 0.000000746 0.000000005 14 6 -0.000000491 0.000000685 -0.000001318 15 6 -0.000000135 -0.000000583 -0.000000793 16 6 -0.000000144 0.000000380 -0.000000205 17 6 -0.000000254 0.000001559 0.000000179 18 6 0.000000026 -0.000001047 -0.000000682 19 6 -0.000000224 0.000000778 -0.000000247 20 6 -0.000000325 0.000001982 0.000000191 21 6 0.000000606 -0.000000365 0.000001728 22 6 0.000000079 -0.000001747 -0.000000990 23 6 -0.000000301 0.000001588 -0.000000046 24 6 0.000000022 -0.000000965 -0.000000555 25 6 0.000000634 0.000000584 0.000002407 26 6 0.000000059 -0.000001602 -0.000000689 27 6 -0.000000054 -0.000000231 -0.000000230 28 6 0.000000130 -0.000001541 -0.000000405 29 6 -0.000000122 -0.000000098 -0.000000181 30 6 0.000000011 -0.000000762 -0.000000215 31 6 0.000000282 -0.000000560 -0.000000156 32 1 -0.000000228 -0.000000322 -0.000001022 33 1 0.000000297 -0.000000664 0.000000639 34 1 0.000000257 -0.000000833 0.000000361 35 1 -0.000000481 0.000001007 -0.000001105 36 1 -0.000000572 0.000001094 -0.000001328 37 1 -0.000000600 0.000000451 -0.000001901 38 1 0.000000074 0.000000864 0.000000873 39 1 -0.000000249 0.000001864 0.000000369 40 1 -0.000000200 0.000000468 -0.000000413 41 1 -0.000000398 0.000002611 0.000000336 42 1 0.000000556 -0.000000794 0.000001561 43 1 0.000000143 -0.000002333 -0.000001046 44 1 0.000000592 0.000000957 0.000002875 45 1 0.000000180 -0.000002176 -0.000000903 46 1 -0.000000095 0.000000290 -0.000000193 47 1 0.000000234 -0.000001982 -0.000000610 48 1 -0.000000052 0.000000494 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002875 RMS 0.000000897 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 0.000000031 Search for a local minimum. Step number 211 out of a maximum of 288 All quantities 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 Trust test= 0.00D+00 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.03589280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 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 0.000271 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.535894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595304 2.560100 2 9 0 -3.572669 -1.272252 1.666717 3 9 0 -6.950207 -1.307324 -1.571069 4 8 0 -0.926174 0.488283 -1.189493 5 7 0 -2.337242 2.045234 0.855958 6 7 0 1.552296 -0.731093 0.280558 7 7 0 -2.056180 2.825216 -0.211355 8 7 0 -3.813784 3.660742 0.926643 9 7 0 8.536332 1.812220 -1.368956 10 6 0 -1.598768 -0.113591 -0.111400 11 6 0 -0.842050 -1.436832 0.230536 12 6 0 -1.565811 0.843145 1.104093 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675954 -2.318601 -1.010135 15 6 0 0.497081 -1.198520 0.876671 16 6 0 -3.964460 -0.998944 0.401763 17 6 0 -3.519976 -0.193055 -1.784363 18 6 0 2.634597 -0.650796 1.128937 19 6 0 -5.275869 -1.299030 0.071127 20 6 0 -4.827797 -0.476997 -2.166571 21 6 0 -3.386773 2.555516 1.518533 22 6 0 2.388950 -1.078352 2.411135 23 6 0 -5.685240 -1.026164 -1.225823 24 6 0 3.909275 -0.131162 0.612461 25 6 0 -2.971896 3.777372 -0.126807 26 6 0 5.071614 -0.109707 1.399183 27 6 0 3.974864 0.359449 -0.700558 28 6 0 6.261754 0.388691 0.895831 29 6 0 5.160101 0.859917 -1.215735 30 6 0 6.313196 0.878180 -0.418286 31 6 0 7.538591 1.392823 -0.942205 32 1 0 -1.464042 -1.965962 0.958904 33 1 0 -0.528802 1.131601 1.293854 34 1 0 -1.974405 0.369042 1.996209 35 1 0 -0.042108 -1.822171 -1.746415 36 1 0 -1.646869 -2.529399 -1.465634 37 1 0 -0.212389 -3.269222 -0.733905 38 1 0 -1.187105 1.430079 -1.201684 39 1 0 -2.826933 0.228601 -2.503491 40 1 0 -5.949626 -1.729863 0.802066 41 1 0 -5.179904 -0.279706 -3.172797 42 1 0 -3.793321 2.101919 2.411735 43 1 0 3.058313 -1.114286 3.258709 44 1 0 -3.024263 4.579915 -0.849854 45 1 0 5.054346 -0.489716 2.415199 46 1 0 3.078597 0.343222 -1.310230 47 1 0 7.153845 0.399486 1.512841 48 1 0 5.198793 1.238028 -2.231848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610430 4.273331 6.297522 0.000000 5 N 5.076685 3.631711 6.197544 2.932419 0.000000 6 N 2.562273 5.336625 8.720844 3.129016 4.813271 7 N 5.930686 4.755643 6.548145 2.773972 1.351491 8 N 7.158665 4.994024 6.384152 4.783390 2.189757 9 N 9.352237 12.859129 15.798902 9.556361 11.101313 10 C 3.861747 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369626 2.393664 3.840773 12 C 3.673155 2.969669 6.385353 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916997 14 C 3.916887 4.080606 6.379936 2.823717 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481545 17 C 6.260154 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261435 9.979455 4.399057 5.662356 19 C 6.538941 2.333991 2.345268 4.868624 4.520574 20 C 7.406454 4.111189 2.355565 4.136316 4.658347 21 C 5.961512 3.835144 6.096329 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138960 5.874713 23 C 7.499630 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641534 11.139099 5.197338 6.619288 25 C 7.073819 5.392250 6.615662 4.016513 2.090195 26 C 4.702538 8.726209 12.441096 6.559901 7.734986 27 C 4.976473 8.076615 11.085716 4.927051 6.716197 28 C 6.077493 10.003443 13.546881 7.484972 8.757194 29 C 6.293999 9.440125 12.307833 6.097667 7.868103 30 C 6.766618 10.329663 13.491597 7.290765 8.821326 31 C 8.191202 11.720461 14.751662 8.516548 10.059379 32 H 2.768308 2.329923 6.077218 3.305787 4.106430 33 H 3.272560 3.896494 7.442484 2.595915 2.072904 34 H 3.416607 2.314489 6.347778 3.355846 2.059477 35 H 4.387104 4.941331 6.929477 2.535732 5.195846 36 H 4.784282 3.885969 5.443342 3.114813 5.176261 37 H 3.821648 4.587195 7.067395 3.851739 5.940212 38 H 5.206645 4.606652 6.390866 0.977350 2.436211 39 H 6.469806 4.494366 4.497763 2.325277 3.850436 40 H 6.940891 2.570399 2.609880 5.841366 5.225283 41 H 8.361934 5.195118 2.599135 4.755788 5.451325 42 H 5.869995 3.462480 6.119771 4.877827 2.131624 43 H 2.446471 6.821240 11.114607 6.183111 6.698342 44 H 8.006803 6.393883 7.112859 4.610725 3.131518 45 H 4.433281 8.694710 12.675493 7.051022 7.968236 46 H 4.908832 7.464001 10.167067 4.009215 6.076226 47 H 6.775795 10.857094 14.537812 8.520399 9.655087 48 H 7.117698 9.921636 12.430351 6.258102 8.184006 6 7 8 9 10 6 N 0.000000 7 N 5.090227 0.000000 8 N 6.964227 2.254399 0.000000 9 N 7.613547 10.703621 12.696936 0.000000 10 C 3.234833 2.975871 4.497713 10.392807 0.000000 11 C 2.496691 4.453587 5.941467 10.053296 1.562212 12 C 3.588736 2.428883 3.608840 10.445495 1.547209 13 C 4.674938 3.425755 4.407558 11.835111 1.535057 14 C 3.025090 5.385344 7.024930 10.102408 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524584 4.317598 4.691576 12.934755 2.577534 17 C 5.502847 3.704998 4.720977 12.228992 2.548756 18 C 1.377523 5.990194 7.759632 6.865595 4.443917 19 C 6.854944 5.239809 5.241082 14.231325 3.867771 20 C 6.838025 4.733851 5.264701 13.582218 3.844791 21 C 6.060428 2.199029 1.324460 12.290261 3.602469 22 C 2.315154 6.471050 7.945857 7.773982 4.816206 23 C 7.398526 5.388168 5.486579 14.502759 4.332896 24 C 2.454675 6.708614 8.609465 5.395591 5.555432 25 C 6.400040 1.323738 1.353564 11.740701 4.126174 26 C 3.744735 7.874837 9.663844 4.833288 6.839289 27 C 2.832085 6.533974 8.614485 4.833662 5.624611 28 C 4.879700 8.737880 10.593570 3.511325 7.940693 29 C 4.217400 7.546250 9.641837 3.511309 6.917340 30 C 5.073885 8.595361 10.588069 2.592014 7.979785 31 C 6.468531 9.728593 11.726571 1.163399 9.297895 32 H 3.329166 4.967446 6.097715 10.940798 2.143590 33 H 2.971088 2.732557 4.162031 9.472616 2.161034 34 H 4.073251 3.303456 3.919512 11.130260 2.194551 35 H 2.800213 5.292552 7.171689 9.324211 2.831203 36 H 4.064203 5.514767 6.981143 11.070528 2.769908 37 H 3.253514 6.388647 7.984477 10.137281 3.502508 38 H 3.791045 1.918971 4.050318 9.732381 1.934193 39 H 5.277271 3.548289 4.951696 11.529042 2.710643 40 H 7.586063 6.077392 5.799652 15.069926 4.730404 41 H 7.579705 5.307385 5.847977 13.991609 4.714263 42 H 6.414319 3.228223 2.153102 12.899531 4.011329 43 H 3.359212 7.329328 8.687067 7.745219 5.835017 44 H 7.101375 2.103291 2.150387 11.898612 4.960479 45 H 4.108444 8.273279 9.903829 5.634089 7.126647 46 H 2.452418 5.808076 7.969595 5.652281 4.850115 47 H 5.845860 9.678924 11.457238 3.494545 8.916818 48 H 4.846293 7.696505 9.852520 3.494774 7.247759 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922276 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439586 22 C 3.914446 4.587008 6.197632 4.757829 2.438891 23 C 5.074064 5.088470 2.797945 5.177825 6.532326 24 C 4.942240 5.582790 7.052455 5.333107 3.584987 25 C 5.643745 3.478775 4.235296 6.573622 6.148192 26 C 6.172392 6.711961 8.344806 6.612001 4.731267 27 C 5.224579 5.847205 7.072569 5.375677 4.124306 28 C 7.364726 7.843512 9.450383 7.687257 5.979219 29 C 6.587304 7.114758 8.343135 6.648668 5.509908 30 C 7.548364 8.024813 9.455167 7.708301 6.310055 31 C 8.922859 9.347707 10.754837 9.014324 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797431 1.092979 3.466707 4.151375 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133505 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396273 7.033532 42 H 5.098077 2.873367 3.931634 6.400638 5.626443 43 H 4.948404 5.464103 7.199071 5.798116 3.498729 44 H 6.490804 4.461888 5.034050 7.289017 6.983629 45 H 6.359031 6.879099 8.609561 6.921999 4.861907 46 H 4.573185 5.258270 6.231630 4.612159 3.718028 47 H 8.303656 8.740498 10.432165 8.663668 6.875379 48 H 7.050531 7.552768 8.594976 6.975302 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832944 4.530032 4.985245 22 C 6.664060 7.300778 1.373746 8.017094 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806559 1.470228 9.274904 9.174915 25 C 4.906910 4.337300 7.253848 5.578290 5.069976 26 C 9.134343 9.162823 2.510949 10.499935 10.528430 27 C 8.129773 7.592926 2.482733 9.429853 8.963018 28 C 10.331751 10.158942 3.780362 11.689537 11.537151 29 C 9.451417 8.762181 3.762700 10.734363 10.121736 30 C 10.479804 9.985238 4.273612 11.801957 11.358466 31 C 11.825691 11.203398 5.702207 13.133290 12.566736 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471533 5.748346 34 H 2.893780 4.122798 4.799492 4.169901 5.117262 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492592 5.581312 38 H 4.023046 2.901098 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699274 4.790497 7.109229 4.386667 5.355542 43 H 7.582531 8.339971 2.220425 8.924875 9.593254 44 H 5.794324 4.888791 7.956045 6.362384 5.528005 45 H 9.254842 9.552137 2.745106 10.623701 10.892637 46 H 7.371362 6.637285 2.671093 8.625673 7.994820 47 H 11.260852 11.187185 4.655543 12.627798 12.564475 48 H 9.793117 8.846760 4.630079 11.020839 10.172417 21 22 23 24 25 21 C 0.000000 22 C 6.881913 0.000000 23 C 5.063879 8.855662 0.000000 24 C 7.827614 2.538461 9.809946 0.000000 25 C 2.090980 7.665368 5.625302 7.948187 0.000000 26 C 8.869159 3.026385 11.110377 1.403718 9.062896 27 C 7.996298 3.776907 9.773098 1.403218 7.763302 28 C 9.908429 4.409872 12.216133 2.425840 9.888844 29 C 9.132379 4.958866 11.008126 2.426748 8.707851 30 C 10.032653 5.218558 12.175431 2.803577 9.731557 31 C 11.259248 6.623473 13.446251 4.232192 10.808389 32 H 4.945083 4.212170 4.845077 5.688501 6.036412 33 H 3.200939 3.826943 6.131360 4.664269 3.871316 34 H 2.646437 4.615840 5.108659 6.064870 4.137499 35 H 6.403969 4.873246 5.722726 4.902778 6.523930 36 H 6.147266 5.781238 4.315747 6.398497 6.582059 37 H 7.005553 4.632295 5.935099 5.352405 7.591965 38 H 3.674878 5.668585 5.125128 5.630425 3.138570 39 H 4.680238 7.284718 3.372950 7.430686 4.273571 40 H 5.044404 8.517360 2.162736 9.989481 6.329243 41 H 5.767355 9.439581 2.145524 9.847001 5.532923 42 H 1.081130 6.952309 5.157139 8.219126 3.150568 43 H 7.618057 1.080610 9.826928 2.948439 8.470740 44 H 3.136696 8.482506 6.216934 8.509205 1.081487 45 H 9.018312 2.729624 11.352689 2.165551 9.438770 46 H 7.395752 4.042900 8.870580 2.147512 7.057077 47 H 10.758863 5.069039 13.205108 3.408739 10.799499 48 H 9.461135 5.900688 11.162474 3.409931 8.811334 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385880 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143537 8.076898 7.522893 8.394714 33 H 5.737299 4.985670 6.842660 6.223783 7.057520 34 H 7.087455 6.531956 8.309364 7.839561 8.647158 35 H 6.243194 4.689280 7.183874 5.876921 7.031764 36 H 7.694160 6.366684 8.754318 7.608203 8.721879 37 H 6.515619 5.540890 7.612549 6.793056 7.738464 38 H 6.950325 5.295593 7.808300 6.372778 7.561271 39 H 8.816596 7.037907 9.704908 8.114776 9.397446 40 H 11.155680 10.252737 12.394146 11.584668 12.596347 41 H 11.226109 9.504223 12.161908 10.585109 11.875158 42 H 9.192585 8.547940 10.312015 9.739860 10.566373 43 H 2.918972 4.322933 4.254899 5.323123 5.299479 44 H 9.622576 8.174498 10.336532 8.997560 10.053718 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375621 3.252962 0.000000 34 H 10.008971 2.605516 1.778923 0.000000 35 H 8.273448 3.059628 4.266717 4.747886 0.000000 36 H 10.001524 2.495851 4.718873 4.526875 1.776026 37 H 9.047417 2.476030 4.855839 4.878031 1.774296 38 H 8.729632 4.034592 2.598107 3.460081 3.490686 39 H 10.546900 4.319926 4.529530 4.581903 3.540351 40 H 13.954413 4.494531 6.149403 4.651211 6.434442 41 H 13.020484 5.807068 6.601174 6.116758 5.550740 42 H 11.839086 4.907536 3.584447 2.546366 6.838150 43 H 6.633714 5.144525 4.666054 5.396518 5.930006 44 H 11.033584 6.968099 4.765887 5.189772 7.119255 45 H 4.581221 6.840284 5.920949 7.093402 6.713294 46 H 4.596591 5.578249 4.518420 6.038711 3.823347 47 H 2.676191 8.953779 7.720558 9.141089 8.206110 48 H 2.676153 8.052317 6.726607 8.371760 6.088309 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822066 0.000000 39 H 3.174313 4.711904 2.413978 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410176 7.181036 4.505611 5.348147 4.682226 43 H 6.816208 5.593050 6.662767 8.345203 9.357189 44 H 7.267650 8.338407 3.663387 4.659119 7.148418 45 H 8.007962 6.736544 7.464795 9.317942 11.190513 46 H 5.532281 4.920619 4.403323 6.025968 9.500962 47 H 9.741778 8.530457 8.831886 10.759928 13.294370 48 H 7.851348 7.200002 6.471307 8.093516 11.928967 41 42 43 44 45 41 H 0.000000 42 H 6.227500 0.000000 43 H 10.484703 7.616181 0.000000 44 H 5.801618 4.167719 9.289884 0.000000 45 H 11.662319 9.219425 2.255160 10.080955 0.000000 46 H 8.488818 8.010574 4.795825 7.443549 4.298394 47 H 13.211278 11.115157 4.702440 11.253986 2.452106 48 H 10.531203 10.157130 6.345175 8.983138 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710527711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2756. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3518 2981. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 481. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2401 757. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000036 -0.000001615 -0.000001123 2 9 0.000000003 -0.000000378 -0.000000418 3 9 -0.000000378 0.000001981 -0.000000060 4 8 -0.000000099 0.000000931 0.000000328 5 7 0.000000345 -0.000000142 0.000001236 6 7 -0.000000074 -0.000000437 -0.000000665 7 7 0.000000586 0.000000532 0.000001839 8 7 0.000000789 0.000000190 0.000002570 9 7 0.000000128 -0.000000550 0.000000049 10 6 -0.000000092 0.000000379 0.000000052 11 6 -0.000000193 0.000000012 -0.000000751 12 6 0.000000216 -0.000000426 0.000000511 13 6 -0.000000136 0.000000769 0.000000051 14 6 -0.000000463 0.000000669 -0.000001295 15 6 -0.000000161 -0.000000608 -0.000000768 16 6 -0.000000137 0.000000384 -0.000000191 17 6 -0.000000261 0.000001578 0.000000185 18 6 0.000000018 -0.000001085 -0.000000713 19 6 -0.000000210 0.000000785 -0.000000263 20 6 -0.000000331 0.000001980 0.000000175 21 6 0.000000465 -0.000000357 0.000001747 22 6 0.000000068 -0.000001691 -0.000000908 23 6 -0.000000311 0.000001576 -0.000000049 24 6 0.000000024 -0.000000942 -0.000000563 25 6 0.000000370 0.000000294 0.000002281 26 6 0.000000102 -0.000001588 -0.000000685 27 6 -0.000000021 -0.000000216 -0.000000279 28 6 0.000000150 -0.000001454 -0.000000535 29 6 0.000000005 -0.000000128 -0.000000119 30 6 0.000000076 -0.000000751 -0.000000235 31 6 0.000000049 -0.000000641 -0.000000045 32 1 -0.000000217 -0.000000324 -0.000001022 33 1 0.000000302 -0.000000659 0.000000624 34 1 0.000000238 -0.000000850 0.000000368 35 1 -0.000000500 0.000001001 -0.000001083 36 1 -0.000000565 0.000001081 -0.000001345 37 1 -0.000000611 0.000000446 -0.000001913 38 1 0.000000096 0.000000853 0.000000890 39 1 -0.000000247 0.000001873 0.000000367 40 1 -0.000000193 0.000000466 -0.000000412 41 1 -0.000000394 0.000002615 0.000000334 42 1 0.000000553 -0.000000790 0.000001550 43 1 0.000000160 -0.000002327 -0.000001019 44 1 0.000000614 0.000000948 0.000002885 45 1 0.000000159 -0.000002137 -0.000000865 46 1 -0.000000100 0.000000258 -0.000000205 47 1 0.000000202 -0.000001960 -0.000000602 48 1 -0.000000062 0.000000455 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002885 RMS 0.000000896 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 0.000000034 Search for a local minimum. Step number 212 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 1.27D-11 DEPred=-1.54D-11 R=-8.29D-01 Trust test=-8.29D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.40497134D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 -0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 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D102 0.00979 -0.00000 0.00000 -0.00001 -0.00001 0.00979 D103 0.00348 0.00000 0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 0.00000 -0.00001 -0.00001 -3.13266 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14085 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 0.00000 0.00000 0.00001 0.00001 3.13437 D112 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.214827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595300 2.560095 2 9 0 -3.572667 -1.272264 1.666709 3 9 0 -6.950205 -1.307317 -1.571078 4 8 0 -0.926175 0.488297 -1.189487 5 7 0 -2.337248 2.045228 0.855975 6 7 0 1.552299 -0.731095 0.280552 7 7 0 -2.056191 2.825217 -0.211335 8 7 0 -3.813792 3.660734 0.926675 9 7 0 8.536342 1.812196 -1.368964 10 6 0 -1.598769 -0.113587 -0.111400 11 6 0 -0.842049 -1.436830 0.230527 12 6 0 -1.565814 0.843140 1.104101 13 6 0 -3.049142 -0.441381 -0.492668 14 6 0 -0.675951 -2.318590 -1.010150 15 6 0 0.497082 -1.198520 0.876664 16 6 0 -3.964458 -0.998948 0.401757 17 6 0 -3.519976 -0.193041 -1.784363 18 6 0 2.634597 -0.650794 1.128933 19 6 0 -5.275867 -1.299033 0.071118 20 6 0 -4.827797 -0.476983 -2.166573 21 6 0 -3.386778 2.555505 1.518556 22 6 0 2.388948 -1.078346 2.411132 23 6 0 -5.685239 -1.026158 -1.225830 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971909 3.777369 -0.126779 26 6 0 5.071600 -0.109647 1.399203 27 6 0 3.974885 0.359384 -0.700584 28 6 0 6.261741 0.388745 0.895850 29 6 0 5.160123 0.859846 -1.215763 30 6 0 6.313202 0.878168 -0.418291 31 6 0 7.538599 1.392804 -0.942212 32 1 0 -1.464039 -1.965965 0.958892 33 1 0 -0.528806 1.131597 1.293863 34 1 0 -1.974406 0.369029 1.996213 35 1 0 -0.042105 -1.822154 -1.746426 36 1 0 -1.646866 -2.529385 -1.465651 37 1 0 -0.212385 -3.269213 -0.733927 38 1 0 -1.187109 1.430093 -1.201671 39 1 0 -2.826933 0.228622 -2.503489 40 1 0 -5.949624 -1.729873 0.802054 41 1 0 -5.179903 -0.279685 -3.172799 42 1 0 -3.793321 2.101902 2.411758 43 1 0 3.058308 -1.114281 3.258707 44 1 0 -3.024281 4.579917 -0.849821 45 1 0 5.054317 -0.489599 2.415239 46 1 0 3.078629 0.343112 -1.310273 47 1 0 7.153819 0.399588 1.512878 48 1 0 5.198829 1.237906 -2.231894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439092 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076673 3.631708 6.197541 2.932418 0.000000 6 N 2.562273 5.336626 8.720845 3.129020 4.813280 7 N 5.930675 4.755639 6.548138 2.773970 1.351490 8 N 7.158651 4.994022 6.384152 4.783391 2.189757 9 N 9.352238 12.859133 15.798903 9.556367 11.101334 10 C 3.861741 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673144 2.969667 6.385352 2.407404 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916892 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231482 1.352149 3.591915 3.738331 3.481542 17 C 6.260151 3.616268 3.612973 2.746981 3.657879 18 C 2.537916 6.261435 9.979455 4.399056 5.662357 19 C 6.538938 2.333992 2.345268 4.868624 4.520571 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961498 3.835143 6.096331 4.202548 1.341979 22 C 1.712090 6.011042 10.155304 5.138956 5.874705 23 C 7.499628 3.590308 1.341039 4.994356 4.997636 24 C 3.978994 7.641535 11.139099 5.197339 6.619295 25 C 7.073807 5.392245 6.615654 4.016512 2.090194 26 C 4.702538 8.726201 12.441092 6.559890 7.734961 27 C 4.976474 8.076626 11.085722 4.927071 6.716247 28 C 6.077493 10.003438 13.546877 7.484963 8.757177 29 C 6.294000 9.440136 12.307839 6.097685 7.868152 30 C 6.766619 10.329666 13.491599 7.290770 8.821342 31 C 8.191203 11.720465 14.751664 8.516553 10.059398 32 H 2.768309 2.329923 6.077218 3.305788 4.106429 33 H 3.272548 3.896493 7.442483 2.595913 2.072904 34 H 3.416595 2.314488 6.347778 3.355846 2.059476 35 H 4.387107 4.941330 6.929477 2.535734 5.195847 36 H 4.784286 3.885968 5.443342 3.114815 5.176260 37 H 3.821658 4.587194 7.067395 3.851741 5.940212 38 H 5.206637 4.606650 6.390865 0.977350 2.436210 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940888 2.570400 2.609880 5.841366 5.225280 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869979 3.462482 6.119777 4.877829 2.131624 43 H 2.446470 6.821236 11.114605 6.183106 6.698332 44 H 8.006792 6.393878 7.112848 4.610724 3.131517 45 H 4.433281 8.694695 12.675486 7.051001 7.968180 46 H 4.908833 7.464021 10.167077 4.009255 6.076312 47 H 6.775795 10.857084 14.537806 8.520384 9.655051 48 H 7.117699 9.921653 12.430361 6.258131 8.184080 6 7 8 9 10 6 N 0.000000 7 N 5.090236 0.000000 8 N 6.964235 2.254399 0.000000 9 N 7.613546 10.703647 12.696962 0.000000 10 C 3.234836 2.975869 4.497714 10.392813 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588743 2.428883 3.608839 10.445510 1.547208 13 C 4.674940 3.425750 4.407559 11.835115 1.535057 14 C 3.025086 5.385343 7.024931 10.102399 2.553700 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524586 4.317592 4.691575 12.934759 2.577534 17 C 5.502849 3.704992 4.720979 12.228995 2.548756 18 C 1.377523 5.990197 7.759633 6.865595 4.443917 19 C 6.854945 5.239803 5.241081 14.231328 3.867771 20 C 6.838027 4.733844 5.264702 13.582221 3.844791 21 C 6.060435 2.199029 1.324460 12.290284 3.602470 22 C 2.315154 6.471043 7.945846 7.773983 4.816202 23 C 7.398527 5.388161 5.486579 14.502762 4.332895 24 C 2.454675 6.708624 8.609472 5.395591 5.555434 25 C 6.400049 1.323738 1.353564 11.740731 4.126172 26 C 3.744737 7.874812 9.663811 4.833288 6.839280 27 C 2.832083 6.534032 8.614544 4.833662 5.624629 28 C 4.879701 8.737863 10.593547 3.511325 7.940687 29 C 4.217398 7.546307 9.641897 3.511309 6.917356 30 C 5.073885 8.595381 10.588089 2.592014 7.979790 31 C 6.468531 9.728617 11.726595 1.163399 9.297900 32 H 3.329166 4.967444 6.097714 10.940797 2.143590 33 H 2.971097 2.732558 4.162030 9.472633 2.161034 34 H 4.073256 3.303456 3.919512 11.130273 2.194551 35 H 2.800210 5.292552 7.171691 9.324201 2.831204 36 H 4.064201 5.514764 6.981144 11.070519 2.769908 37 H 3.253509 6.388646 7.984478 10.137269 3.502509 38 H 3.791051 1.918969 4.050319 9.732393 1.934193 39 H 5.277273 3.548284 4.951697 11.529045 2.710643 40 H 7.586064 6.077386 5.799650 15.069929 4.730403 41 H 7.579706 5.307378 5.847978 13.991610 4.714263 42 H 6.414325 3.228223 2.153102 12.899550 4.011331 43 H 3.359212 7.329321 8.687054 7.745222 5.835013 44 H 7.101385 2.103291 2.150387 11.898647 4.960477 45 H 4.108448 8.273223 9.903759 5.634089 7.126629 46 H 2.452413 5.808175 7.969694 5.652281 4.850147 47 H 5.845862 9.678888 11.457190 3.494545 8.916805 48 H 4.846290 7.696592 9.852613 3.494774 7.247783 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834032 5.829747 20 C 4.749061 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587001 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582795 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235291 6.573621 6.148193 26 C 6.172394 6.711941 8.344799 6.612015 4.731268 27 C 5.224576 5.847243 7.072581 5.375653 4.124304 28 C 7.364727 7.843498 9.450378 7.687267 5.979220 29 C 6.587301 7.114793 8.343147 6.648646 5.509907 30 C 7.548363 8.024824 9.455170 7.708295 6.310055 31 C 8.922858 9.347720 10.754840 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579913 34 H 2.767852 1.089768 2.829550 4.236449 3.133505 35 H 2.167193 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788217 3.750411 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931639 6.400640 5.626443 43 H 4.948404 5.464095 7.199067 5.798120 3.498729 44 H 6.490803 4.461888 5.034045 7.289016 6.983630 45 H 6.359036 6.879056 8.609547 6.922027 4.861910 46 H 4.573180 5.258334 6.231653 4.612115 3.718025 47 H 8.303659 8.740471 10.432155 8.663686 6.875381 48 H 7.050527 7.552820 8.594995 6.975268 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299014 6.832943 4.530033 4.985248 22 C 6.664057 7.300775 1.373746 8.017092 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274904 9.174915 25 C 4.906904 4.337294 7.253851 5.578283 5.069969 26 C 9.134336 9.162817 2.510949 10.499930 10.528426 27 C 8.129784 7.592936 2.482733 9.429861 8.963026 28 C 10.331746 10.158937 3.780363 11.689533 11.537148 29 C 9.451427 8.762192 3.762700 10.734371 10.121744 30 C 10.479807 9.985241 4.273612 11.801960 11.358467 31 C 11.825695 11.203401 5.702207 13.133293 12.566738 32 H 2.738178 3.859480 4.307831 3.970261 4.827056 33 H 4.139901 4.491908 3.634727 5.471532 5.748345 34 H 2.893779 4.122798 4.799492 4.169900 5.117262 35 H 4.547220 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011416 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699278 4.790502 7.109227 4.386672 5.355548 43 H 7.582527 8.339968 2.220425 8.924872 9.593251 44 H 5.794317 4.888784 7.956048 6.362375 5.527995 45 H 9.254829 9.552126 2.745107 10.623690 10.892628 46 H 7.371381 6.637305 2.671093 8.625688 7.994835 47 H 11.260843 11.187176 4.655543 12.627790 12.564468 48 H 9.793134 8.846776 4.630079 11.020852 10.172430 21 22 23 24 25 21 C 0.000000 22 C 6.881901 0.000000 23 C 5.063880 8.855660 0.000000 24 C 7.827619 2.538461 9.809947 0.000000 25 C 2.090980 7.665360 5.625295 7.948196 0.000000 26 C 8.869128 3.026384 11.110372 1.403718 9.062867 27 C 7.996349 3.776909 9.773106 1.403218 7.763364 28 C 9.908407 4.409871 12.216129 2.425840 9.888824 29 C 9.132430 4.958867 11.008133 2.426748 8.707915 30 C 10.032669 5.218559 12.175433 2.803578 9.731580 31 C 11.259268 6.623474 13.446253 4.232192 10.808416 32 H 4.945083 4.212170 4.845078 5.688501 6.036410 33 H 3.200938 3.826934 6.131359 4.664275 3.871316 34 H 2.646437 4.615832 5.108658 6.064874 4.137499 35 H 6.403971 4.873249 5.722726 4.902776 6.523931 36 H 6.147268 5.781242 4.315747 6.398495 6.582057 37 H 7.005554 4.632303 5.935098 5.352402 7.591964 38 H 3.674879 5.668579 5.125127 5.630429 3.138568 39 H 4.680241 7.284715 3.372950 7.430687 4.273567 40 H 5.044404 8.517358 2.162736 9.989482 6.329236 41 H 5.767357 9.439579 2.145524 9.847001 5.532916 42 H 1.081130 6.952296 5.157146 8.219129 3.150568 43 H 7.618044 1.080610 9.826925 2.948441 8.470731 44 H 3.136696 8.482499 6.216924 8.509217 1.081487 45 H 9.018247 2.729621 11.352680 2.165551 9.438707 46 H 7.395840 4.042902 8.870593 2.147512 7.057181 47 H 10.758819 5.069038 13.205101 3.408739 10.799456 48 H 9.461215 5.900690 11.162486 3.409931 8.811433 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737275 4.985716 6.842644 6.223824 7.057533 34 H 7.087436 6.531988 8.309351 7.839592 8.647168 35 H 6.243207 4.689254 7.183883 5.876896 7.031757 36 H 7.694173 6.366663 8.754327 7.608182 8.721872 37 H 6.515642 5.540854 7.612565 6.793021 7.738455 38 H 6.950308 5.295628 7.808288 6.372812 7.561281 39 H 8.816590 7.037918 9.704903 8.114786 9.397448 40 H 11.155675 10.252745 12.394143 11.584676 12.596349 41 H 11.226105 9.504230 12.161905 10.585116 11.875159 42 H 9.192554 8.547986 10.311991 9.739907 10.566386 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622547 8.174563 10.336513 8.997629 10.053744 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252962 0.000000 34 H 10.008982 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526875 1.776025 37 H 9.047405 2.476030 4.855840 4.878031 1.774296 38 H 8.729644 4.034592 2.598106 3.460081 3.490688 39 H 10.546903 4.319927 4.529529 4.581903 3.540352 40 H 13.954416 4.494531 6.149402 4.651210 6.434442 41 H 13.020485 5.807069 6.601173 6.116758 5.550741 42 H 11.839103 4.907537 3.584444 2.546366 6.838153 43 H 6.633717 5.144526 4.666044 5.396509 5.930009 44 H 11.033615 6.968096 4.765888 5.189771 7.119255 45 H 4.581221 6.840290 5.920897 7.093361 6.713321 46 H 4.596591 5.578242 4.518498 6.038766 3.823296 47 H 2.676191 8.953783 7.720527 9.141064 8.206127 48 H 2.676153 8.052311 6.726668 8.371806 6.088270 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174314 4.711906 2.413977 0.000000 40 H 4.929040 6.135528 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410179 7.181038 4.505612 5.348152 4.682230 43 H 6.816212 5.593058 6.662760 8.345200 9.357186 44 H 7.267647 8.338406 3.663385 4.659112 7.148410 45 H 8.007989 6.736590 7.464761 9.317931 11.190503 46 H 5.532241 4.920553 4.403390 6.025989 9.500976 47 H 9.741795 8.530486 8.831862 10.759919 13.294363 48 H 7.851315 7.199949 6.471360 8.093533 11.928979 41 42 43 44 45 41 H 0.000000 42 H 6.227506 0.000000 43 H 10.484701 7.616166 0.000000 44 H 5.801608 4.167719 9.289876 0.000000 45 H 11.662311 9.219360 2.255153 10.080891 0.000000 46 H 8.488830 8.010653 4.795830 7.443658 4.298394 47 H 13.211271 11.115113 4.702438 11.253942 2.452105 48 H 10.531214 10.157202 6.345180 8.983246 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710413350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2995 2560. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 687. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3405 1520. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001542 -0.000000975 2 9 -0.000000072 -0.000000406 -0.000000419 3 9 -0.000000408 0.000001967 -0.000000073 4 8 -0.000000039 0.000000761 0.000000288 5 7 0.000000567 -0.000000034 0.000001224 6 7 0.000000021 -0.000000312 -0.000000681 7 7 0.000000063 0.000000222 0.000002019 8 7 0.000000410 0.000000221 0.000002185 9 7 0.000000211 -0.000000491 0.000000021 10 6 -0.000000010 0.000000280 0.000000047 11 6 -0.000000270 -0.000000011 -0.000000856 12 6 0.000000129 -0.000000167 0.000000674 13 6 -0.000000165 0.000000709 -0.000000037 14 6 -0.000000513 0.000000680 -0.000001326 15 6 -0.000000176 -0.000000597 -0.000000771 16 6 -0.000000098 0.000000390 -0.000000214 17 6 -0.000000225 0.000001550 0.000000219 18 6 0.000000015 -0.000001057 -0.000000587 19 6 -0.000000211 0.000000773 -0.000000215 20 6 -0.000000311 0.000001987 0.000000195 21 6 0.000000839 -0.000000622 0.000001786 22 6 0.000000072 -0.000001763 -0.000001058 23 6 -0.000000290 0.000001598 -0.000000058 24 6 -0.000000028 -0.000000977 -0.000000576 25 6 0.000000815 0.000000708 0.000002444 26 6 0.000000142 -0.000001585 -0.000000683 27 6 -0.000000013 -0.000000202 -0.000000273 28 6 0.000000165 -0.000001480 -0.000000589 29 6 0.000000027 -0.000000074 -0.000000082 30 6 0.000000176 -0.000000696 -0.000000267 31 6 -0.000000167 -0.000000758 0.000000027 32 1 -0.000000224 -0.000000321 -0.000001029 33 1 0.000000291 -0.000000686 0.000000650 34 1 0.000000280 -0.000000834 0.000000347 35 1 -0.000000461 0.000001019 -0.000001128 36 1 -0.000000573 0.000001105 -0.000001318 37 1 -0.000000592 0.000000450 -0.000001894 38 1 0.000000077 0.000000856 0.000000859 39 1 -0.000000256 0.000001856 0.000000379 40 1 -0.000000211 0.000000465 -0.000000412 41 1 -0.000000405 0.000002611 0.000000333 42 1 0.000000521 -0.000000793 0.000001608 43 1 0.000000130 -0.000002343 -0.000001063 44 1 0.000000573 0.000000972 0.000002872 45 1 0.000000174 -0.000002196 -0.000000894 46 1 -0.000000107 0.000000291 -0.000000192 47 1 0.000000182 -0.000002000 -0.000000613 48 1 -0.000000076 0.000000478 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002872 RMS 0.000000900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000057 Search for a local minimum. Step number 213 out of a maximum of 288 All quantities 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= -2.68D-11 DEPred=-1.21D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-5.57676725D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 -0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 -0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 0.00000 0.00000 0.00000 0.00000 2.07414 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 -0.00000 -0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00001 -0.00001 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00001 -0.00001 3.13416 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98617 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 0.000061 0.000004 NO Predicted change in Energy=-3.342506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763584 -1.595309 2.560103 2 9 0 -3.572669 -1.272244 1.666723 3 9 0 -6.950209 -1.307328 -1.571061 4 8 0 -0.926173 0.488273 -1.189498 5 7 0 -2.337236 2.045238 0.855946 6 7 0 1.552294 -0.731092 0.280562 7 7 0 -2.056171 2.825214 -0.211371 8 7 0 -3.813774 3.660750 0.926621 9 7 0 8.536324 1.812239 -1.368949 10 6 0 -1.598767 -0.113594 -0.111401 11 6 0 -0.842052 -1.436834 0.230541 12 6 0 -1.565808 0.843148 1.104087 13 6 0 -3.049143 -0.441389 -0.492665 14 6 0 -0.675956 -2.318610 -1.010126 15 6 0 0.497080 -1.198522 0.876675 16 6 0 -3.964460 -0.998942 0.401768 17 6 0 -3.519976 -0.193064 -1.784362 18 6 0 2.634596 -0.650798 1.128939 19 6 0 -5.275870 -1.299028 0.071134 20 6 0 -4.827798 -0.477007 -2.166568 21 6 0 -3.386767 2.555525 1.518517 22 6 0 2.388952 -1.078357 2.411136 23 6 0 -5.685242 -1.026168 -1.225817 24 6 0 3.909274 -0.131162 0.612463 25 6 0 -2.971884 3.777373 -0.126828 26 6 0 5.071624 -0.109748 1.399170 27 6 0 3.974850 0.359494 -0.700540 28 6 0 6.261762 0.388655 0.895819 29 6 0 5.160085 0.859967 -1.215715 30 6 0 6.313191 0.878190 -0.418281 31 6 0 7.538584 1.392838 -0.942199 32 1 0 -1.464044 -1.965960 0.958912 33 1 0 -0.528799 1.131602 1.293847 34 1 0 -1.974403 0.369050 1.996205 35 1 0 -0.042110 -1.822184 -1.746408 36 1 0 -1.646872 -2.529408 -1.465624 37 1 0 -0.212393 -3.269230 -0.733891 38 1 0 -1.187101 1.430070 -1.201693 39 1 0 -2.826933 0.228588 -2.503493 40 1 0 -5.949627 -1.729857 0.802076 41 1 0 -5.179905 -0.279721 -3.172796 42 1 0 -3.793317 2.101933 2.411721 43 1 0 3.058315 -1.114290 3.258709 44 1 0 -3.024249 4.579913 -0.849879 45 1 0 5.054366 -0.489795 2.415171 46 1 0 3.078574 0.343298 -1.310200 47 1 0 7.153861 0.399418 1.512817 48 1 0 5.198767 1.238114 -2.231815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439098 0.000000 3 F 8.755116 4.678916 0.000000 4 O 4.610434 4.273332 6.297522 0.000000 5 N 5.076694 3.631713 6.197547 2.932419 0.000000 6 N 2.562273 5.336622 8.720843 3.129014 4.813265 7 N 5.930693 4.755646 6.548150 2.773972 1.351490 8 N 7.158675 4.994028 6.384155 4.783389 2.189758 9 N 9.352236 12.859124 15.798900 9.556356 11.101295 10 C 3.861751 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673163 2.969669 6.385353 2.407406 1.449722 13 C 5.018746 2.372205 4.138974 2.420093 2.916998 14 C 3.916883 4.080606 6.379936 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231488 1.352149 3.591915 3.738332 3.481547 17 C 6.260157 3.616268 3.612973 2.746980 3.657882 18 C 2.537916 6.261434 9.979455 4.399058 5.662354 19 C 6.538942 2.333991 2.345268 4.868624 4.520577 20 C 7.406455 4.111189 2.355565 4.136316 4.658349 21 C 5.961522 3.835146 6.096331 4.202547 1.341979 22 C 1.712090 6.011046 10.155306 5.138964 5.874718 23 C 7.499632 3.590307 1.341039 4.994355 4.997641 24 C 3.978994 7.641531 11.139098 5.197337 6.619281 25 C 7.073828 5.392254 6.615667 4.016513 2.090195 26 C 4.702538 8.726212 12.441098 6.559908 7.735002 27 C 4.976472 8.076605 11.085712 4.927037 6.716160 28 C 6.077492 10.003445 13.546882 7.484977 8.757204 29 C 6.293998 9.440115 12.307829 6.097654 7.868067 30 C 6.766617 10.329659 13.491596 7.290762 8.821312 31 C 8.191201 11.720456 14.751660 8.516543 10.059363 32 H 2.768307 2.329923 6.077217 3.305787 4.106431 33 H 3.272569 3.896493 7.442485 2.595916 2.072904 34 H 3.416616 2.314489 6.347777 3.355846 2.059477 35 H 4.387101 4.941331 6.929478 2.535731 5.195845 36 H 4.784278 3.885969 5.443343 3.114812 5.176261 37 H 3.821641 4.587195 7.067395 3.851739 5.940212 38 H 5.206650 4.606653 6.390867 0.977350 2.436210 39 H 6.469809 4.494366 4.497763 2.325276 3.850436 40 H 6.940891 2.570399 2.609880 5.841366 5.225286 41 H 8.361936 5.195118 2.599135 4.755788 5.451327 42 H 5.870006 3.462482 6.119770 4.877826 2.131624 43 H 2.446471 6.821240 11.114607 6.183114 6.698347 44 H 8.006811 6.393887 7.112866 4.610724 3.131518 45 H 4.433281 8.694719 12.675497 7.051036 7.968272 46 H 4.908831 7.463986 10.167060 4.009188 6.076166 47 H 6.775794 10.857099 14.537816 8.520408 9.655109 48 H 7.117698 9.921623 12.430345 6.258081 8.183952 6 7 8 9 10 6 N 0.000000 7 N 5.090220 0.000000 8 N 6.964220 2.254399 0.000000 9 N 7.613547 10.703600 12.696911 0.000000 10 C 3.234830 2.975871 4.497713 10.392802 0.000000 11 C 2.496691 4.453586 5.941467 10.053297 1.562212 12 C 3.588731 2.428883 3.608840 10.445483 1.547209 13 C 4.674936 3.425758 4.407559 11.835107 1.535057 14 C 3.025092 5.385344 7.024929 10.102414 2.553699 15 C 1.298968 4.888086 6.496035 8.873385 2.558503 16 C 5.524582 4.317601 4.691578 12.934751 2.577535 17 C 5.502846 3.705001 4.720978 12.228990 2.548756 18 C 1.377523 5.990191 7.759630 6.865594 4.443917 19 C 6.854942 5.239813 5.241086 14.231322 3.867771 20 C 6.838025 4.733854 5.264703 13.582217 3.844791 21 C 6.060422 2.199029 1.324461 12.290241 3.602468 22 C 2.315154 6.471053 7.945863 7.773981 4.816209 23 C 7.398525 5.388172 5.486582 14.502757 4.332896 24 C 2.454675 6.708606 8.609458 5.395591 5.555430 25 C 6.400032 1.323738 1.353564 11.740676 4.126174 26 C 3.744734 7.874853 9.663863 4.833288 6.839295 27 C 2.832087 6.533933 8.614442 4.833661 5.624599 28 C 4.879699 8.737889 10.593582 3.511325 7.940697 29 C 4.217401 7.546208 9.641792 3.511309 6.917328 30 C 5.073885 8.595344 10.588051 2.592014 7.979781 31 C 6.468531 9.728574 11.726549 1.163399 9.297890 32 H 3.329167 4.967447 6.097716 10.940799 2.143590 33 H 2.971082 2.732557 4.162031 9.472603 2.161034 34 H 4.073247 3.303456 3.919513 11.130249 2.194551 35 H 2.800216 5.292551 7.171688 9.324217 2.831203 36 H 4.064206 5.514767 6.981143 11.070534 2.769908 37 H 3.253518 6.388646 7.984477 10.137291 3.502508 38 H 3.791041 1.918971 4.050317 9.732370 1.934194 39 H 5.277270 3.548291 4.951695 11.529040 2.710643 40 H 7.586061 6.077396 5.799657 15.069923 4.730404 41 H 7.579704 5.307388 5.847978 13.991608 4.714263 42 H 6.414315 3.228223 2.153102 12.899513 4.011329 43 H 3.359212 7.329333 8.687074 7.745217 5.835020 44 H 7.101367 2.103291 2.150387 11.898584 4.960479 45 H 4.108441 8.273316 9.903874 5.634089 7.126660 46 H 2.452421 5.808007 7.969525 5.652280 4.850092 47 H 5.845859 9.678947 11.457266 3.494545 8.916826 48 H 4.846295 7.696442 9.852451 3.494774 7.247741 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406866 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439586 22 C 3.914446 4.587013 6.197634 4.757827 2.438891 23 C 5.074063 5.088470 2.797945 5.177825 6.532326 24 C 4.942240 5.582786 7.052454 5.333109 3.584987 25 C 5.643745 3.478775 4.235299 6.573621 6.148191 26 C 6.172391 6.711974 8.344811 6.611992 4.731266 27 C 5.224581 5.847178 7.072560 5.375694 4.124307 28 C 7.364725 7.843519 9.450386 7.687251 5.979218 29 C 6.587306 7.114732 8.343126 6.648684 5.509909 30 C 7.548364 8.024803 9.455164 7.708306 6.310055 31 C 8.922859 9.347696 10.754833 9.014329 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579910 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733547 3.788214 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092095 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396273 7.033532 42 H 5.098077 2.873368 3.931633 6.400639 5.626444 43 H 4.948404 5.464108 7.199072 5.798113 3.498729 44 H 6.490804 4.461888 5.034053 7.289017 6.983627 45 H 6.359028 6.879127 8.609571 6.921980 4.861905 46 H 4.573189 5.258224 6.231614 4.612190 3.718030 47 H 8.303655 8.740515 10.432172 8.663657 6.875378 48 H 7.050534 7.552730 8.594963 6.975326 6.140502 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299011 6.832942 4.530034 4.985245 22 C 6.664061 7.300780 1.373746 8.017094 8.567291 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274902 9.174914 25 C 4.906914 4.337302 7.253845 5.578295 5.069980 26 C 9.134346 9.162828 2.510948 10.499937 10.528434 27 C 8.129765 7.592919 2.482733 9.429846 8.963013 28 C 10.331753 10.158945 3.780362 11.689539 11.537154 29 C 9.451408 8.762175 3.762700 10.734356 10.121731 30 C 10.479800 9.985237 4.273611 11.801955 11.358464 31 C 11.825687 11.203396 5.702207 13.133287 12.566735 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491910 3.634723 5.471533 5.748347 34 H 2.893779 4.122798 4.799491 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565016 4.988873 36 H 3.346744 3.011414 5.347139 4.128570 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023047 2.901099 4.936317 5.078001 4.221682 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699274 4.790495 7.109228 4.386667 5.355540 43 H 7.582532 8.339973 2.220425 8.924875 9.593255 44 H 5.794328 4.888795 7.956041 6.362390 5.528010 45 H 9.254850 9.552145 2.745105 10.623707 10.892643 46 H 7.371348 6.637272 2.671094 8.625662 7.994810 47 H 11.260857 11.187191 4.655542 12.627802 12.564480 48 H 9.793105 8.846749 4.630079 11.020829 10.172409 21 22 23 24 25 21 C 0.000000 22 C 6.881918 0.000000 23 C 5.063880 8.855662 0.000000 24 C 7.827607 2.538460 9.809946 0.000000 25 C 2.090980 7.665373 5.625307 7.948178 0.000000 26 C 8.869177 3.026385 11.110380 1.403718 9.062913 27 C 7.996260 3.776906 9.773093 1.403218 7.763257 28 C 9.908440 4.409872 12.216135 2.425840 9.888854 29 C 9.132340 4.958864 11.008121 2.426748 8.707804 30 C 10.032638 5.218557 12.175430 2.803577 9.731538 31 C 11.259230 6.623472 13.446248 4.232192 10.808366 32 H 4.945084 4.212169 4.845076 5.688502 6.036413 33 H 3.200940 3.826947 6.131360 4.664263 3.871315 34 H 2.646437 4.615845 5.108658 6.064867 4.137499 35 H 6.403968 4.873244 5.722727 4.902780 6.523929 36 H 6.147266 5.781236 4.315747 6.398498 6.582060 37 H 7.005553 4.632291 5.935099 5.352408 7.591965 38 H 3.674877 5.668589 5.125129 5.630422 3.138569 39 H 4.680237 7.284720 3.372950 7.430686 4.273573 40 H 5.044407 8.517360 2.162736 9.989479 6.329249 41 H 5.767354 9.439582 2.145524 9.847001 5.532927 42 H 1.081130 6.952316 5.157139 8.219121 3.150569 43 H 7.618064 1.080610 9.826929 2.948439 8.470745 44 H 3.136696 8.482511 6.216940 8.509196 1.081487 45 H 9.018353 2.729625 11.352694 2.165551 9.438812 46 H 7.395690 4.042898 8.870571 2.147512 7.057002 47 H 10.758889 5.069039 13.205112 3.408739 10.799525 48 H 9.461076 5.900686 11.162466 3.409931 8.811262 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452757 1.428615 32 H 6.808399 6.143540 8.076897 7.522895 8.394715 33 H 5.737315 4.985638 6.842669 6.223752 7.057509 34 H 7.087467 6.531932 8.309371 7.839538 8.647149 35 H 6.243185 4.689299 7.183868 5.876938 7.031770 36 H 7.694152 6.366700 8.754313 7.608218 8.721883 37 H 6.515605 5.540917 7.612539 6.793081 7.738472 38 H 6.950336 5.295567 7.808308 6.372754 7.561263 39 H 8.816601 7.037900 9.704912 8.114769 9.397445 40 H 11.155682 10.252731 12.394148 11.584661 12.596344 41 H 11.226112 9.504219 12.161912 10.585105 11.875158 42 H 9.192604 8.547905 10.312027 9.739825 10.566360 43 H 2.918973 4.322931 4.254899 5.323120 5.299477 44 H 9.622593 8.174450 10.336542 8.997509 10.053697 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375608 3.252961 0.000000 34 H 10.008961 2.605517 1.778922 0.000000 35 H 8.273454 3.059628 4.266716 4.747886 0.000000 36 H 10.001529 2.495851 4.718873 4.526875 1.776026 37 H 9.047426 2.476030 4.855838 4.878032 1.774297 38 H 8.729623 4.034592 2.598108 3.460081 3.490684 39 H 10.546898 4.319925 4.529531 4.581902 3.540351 40 H 13.954410 4.494530 6.149403 4.651210 6.434443 41 H 13.020483 5.807067 6.601175 6.116757 5.550740 42 H 11.839070 4.907537 3.584447 2.546367 6.838150 43 H 6.633712 5.144525 4.666059 5.396524 5.930004 44 H 11.033559 6.968100 4.765887 5.189772 7.119253 45 H 4.581221 6.840279 5.920982 7.093430 6.713275 46 H 4.596591 5.578254 4.518365 6.038672 3.823383 47 H 2.676191 8.953777 7.720577 9.141105 8.206099 48 H 2.676153 8.052321 6.726563 8.371726 6.088335 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174312 4.711904 2.413979 0.000000 40 H 4.929041 6.135529 6.056556 4.951112 0.000000 41 H 4.523036 6.289801 4.769812 2.498563 4.300578 42 H 6.410176 7.181037 4.505610 5.348145 4.682226 43 H 6.816206 5.593046 6.662771 8.345205 9.357189 44 H 7.267651 8.338407 3.663386 4.659120 7.148425 45 H 8.007945 6.736513 7.464818 9.317951 11.190518 46 H 5.532308 4.920666 4.403275 6.025954 9.500952 47 H 9.741767 8.530438 8.831901 10.759935 13.294374 48 H 7.851372 7.200040 6.471268 8.093505 11.928958 41 42 43 44 45 41 H 0.000000 42 H 6.227498 0.000000 43 H 10.484705 7.616189 0.000000 44 H 5.801623 4.167719 9.289889 0.000000 45 H 11.662324 9.219467 2.255165 10.080998 0.000000 46 H 8.488810 8.010517 4.795822 7.443470 4.298394 47 H 13.211283 11.115184 4.702441 11.254013 2.452106 48 H 10.531197 10.157076 6.345172 8.983060 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743424 0.0623747 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711770254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 980. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2224 2075. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 980. Iteration 1 A^-1*A deviation from orthogonality is 3.68D-15 for 1643 1448. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 -0.000001634 -0.000001196 2 9 0.000000016 -0.000000376 -0.000000402 3 9 -0.000000373 0.000001985 -0.000000060 4 8 -0.000000128 0.000000931 0.000000361 5 7 0.000000077 -0.000000113 0.000001422 6 7 -0.000000301 -0.000000535 -0.000000644 7 7 0.000000930 0.000000716 0.000001462 8 7 0.000000957 -0.000000137 0.000002889 9 7 0.000000039 -0.000000596 0.000000086 10 6 -0.000000120 0.000000361 0.000000026 11 6 -0.000000142 0.000000020 -0.000000694 12 6 0.000000362 -0.000000686 0.000000445 13 6 -0.000000110 0.000000823 0.000000072 14 6 -0.000000443 0.000000676 -0.000001301 15 6 -0.000000017 -0.000000557 -0.000000812 16 6 -0.000000156 0.000000394 -0.000000210 17 6 -0.000000233 0.000001587 0.000000209 18 6 -0.000000039 -0.000001066 -0.000000897 19 6 -0.000000210 0.000000786 -0.000000270 20 6 -0.000000341 0.000001984 0.000000148 21 6 0.000000137 -0.000000054 0.000001784 22 6 0.000000048 -0.000001723 -0.000000712 23 6 -0.000000332 0.000001555 -0.000000014 24 6 0.000000123 -0.000000918 -0.000000527 25 6 0.000000234 0.000000196 0.000002269 26 6 0.000000137 -0.000001589 -0.000000629 27 6 -0.000000054 -0.000000205 -0.000000360 28 6 0.000000111 -0.000001442 -0.000000535 29 6 0.000000050 -0.000000141 -0.000000117 30 6 0.000000066 -0.000000752 -0.000000251 31 6 0.000000189 -0.000000575 -0.000000099 32 1 -0.000000204 -0.000000319 -0.000001030 33 1 0.000000307 -0.000000617 0.000000622 34 1 0.000000218 -0.000000835 0.000000367 35 1 -0.000000528 0.000000978 -0.000001051 36 1 -0.000000551 0.000001073 -0.000001348 37 1 -0.000000622 0.000000458 -0.000001923 38 1 0.000000082 0.000000884 0.000000914 39 1 -0.000000244 0.000001882 0.000000354 40 1 -0.000000186 0.000000470 -0.000000419 41 1 -0.000000396 0.000002619 0.000000322 42 1 0.000000634 -0.000000741 0.000001409 43 1 0.000000210 -0.000002322 -0.000000963 44 1 0.000000637 0.000000949 0.000002865 45 1 0.000000141 -0.000002122 -0.000000861 46 1 -0.000000119 0.000000238 -0.000000203 47 1 0.000000213 -0.000001953 -0.000000580 48 1 -0.000000073 0.000000441 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002889 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000488 RMS 0.000000078 Search for a local minimum. Step number 214 out of a maximum of 288 All quantities 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= 2.91D-11 DEPred=-3.34D-11 R=-8.71D-01 Trust test=-8.71D-01 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-9.70398980D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45510 0.54490 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 -0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 -0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 -0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 -0.00000 0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 -0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 -0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 -0.00000 -0.00000 0.00000 -0.00000 2.04371 R43 2.61725 0.00000 -0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 -0.00000 0.00000 -0.00000 2.05015 R45 2.61893 0.00000 -0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.466476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595305 2.560098 2 9 0 -3.572668 -1.272254 1.666716 3 9 0 -6.950207 -1.307322 -1.571070 4 8 0 -0.926174 0.488286 -1.189493 5 7 0 -2.337243 2.045233 0.855962 6 7 0 1.552297 -0.731094 0.280556 7 7 0 -2.056183 2.825215 -0.211352 8 7 0 -3.813783 3.660741 0.926652 9 7 0 8.536334 1.812216 -1.368957 10 6 0 -1.598768 -0.113591 -0.111401 11 6 0 -0.842050 -1.436832 0.230533 12 6 0 -1.565811 0.843143 1.104094 13 6 0 -3.049143 -0.441385 -0.492667 14 6 0 -0.675953 -2.318599 -1.010139 15 6 0 0.497081 -1.198521 0.876669 16 6 0 -3.964459 -0.998945 0.401762 17 6 0 -3.519976 -0.193052 -1.784363 18 6 0 2.634597 -0.650796 1.128936 19 6 0 -5.275869 -1.299030 0.071126 20 6 0 -4.827798 -0.476994 -2.166571 21 6 0 -3.386772 2.555514 1.518539 22 6 0 2.388949 -1.078351 2.411134 23 6 0 -5.685241 -1.026162 -1.225824 24 6 0 3.909276 -0.131163 0.612461 25 6 0 -2.971899 3.777370 -0.126802 26 6 0 5.071610 -0.109693 1.399188 27 6 0 3.974869 0.359434 -0.700564 28 6 0 6.261750 0.388704 0.895836 29 6 0 5.160106 0.859901 -1.215741 30 6 0 6.313197 0.878178 -0.418286 31 6 0 7.538592 1.392820 -0.942206 32 1 0 -1.464041 -1.965963 0.958901 33 1 0 -0.528802 1.131599 1.293854 34 1 0 -1.974404 0.369039 1.996209 35 1 0 -0.042107 -1.822168 -1.746418 36 1 0 -1.646868 -2.529396 -1.465639 37 1 0 -0.212389 -3.269221 -0.733911 38 1 0 -1.187106 1.430082 -1.201682 39 1 0 -2.826933 0.228606 -2.503491 40 1 0 -5.949625 -1.729864 0.802065 41 1 0 -5.179905 -0.279702 -3.172797 42 1 0 -3.793317 2.101917 2.411743 43 1 0 3.058311 -1.114285 3.258708 44 1 0 -3.024268 4.579914 -0.849848 45 1 0 5.054339 -0.489689 2.415208 46 1 0 3.078604 0.343197 -1.310240 47 1 0 7.153838 0.399511 1.512850 48 1 0 5.198801 1.238001 -2.231858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610429 4.273331 6.297522 0.000000 5 N 5.076683 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336624 8.720845 3.129017 4.813273 7 N 5.930684 4.755641 6.548142 2.773971 1.351490 8 N 7.158662 4.994024 6.384153 4.783390 2.189757 9 N 9.352237 12.859128 15.798902 9.556362 11.101316 10 C 3.861746 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673152 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916888 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231485 1.352149 3.591915 3.738331 3.481544 17 C 6.260154 3.616268 3.612973 2.746980 3.657880 18 C 2.537916 6.261434 9.979455 4.399057 5.662355 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136316 4.658346 21 C 5.961508 3.835143 6.096331 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138960 5.874711 23 C 7.499629 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641533 11.139099 5.197338 6.619288 25 C 7.073817 5.392248 6.615658 4.016513 2.090194 26 C 4.702538 8.726206 12.441095 6.559898 7.734979 27 C 4.976473 8.076617 11.085718 4.927056 6.716207 28 C 6.077493 10.003441 13.546880 7.484970 8.757189 29 C 6.293999 9.440127 12.307835 6.097671 7.868113 30 C 6.766618 10.329662 13.491598 7.290766 8.821328 31 C 8.191202 11.720461 14.751662 8.516549 10.059382 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272558 3.896493 7.442484 2.595914 2.072904 34 H 3.416604 2.314488 6.347778 3.355846 2.059476 35 H 4.387104 4.941331 6.929478 2.535733 5.195846 36 H 4.784283 3.885969 5.443343 3.114813 5.176261 37 H 3.821650 4.587195 7.067395 3.851740 5.940212 38 H 5.206643 4.606651 6.390866 0.977350 2.436210 39 H 6.469806 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570399 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755788 5.451325 42 H 5.869990 3.462482 6.119776 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183110 6.698339 44 H 8.006801 6.393880 7.112854 4.610724 3.131517 45 H 4.433281 8.694705 12.675491 7.051017 7.968222 46 H 4.908832 7.464005 10.167070 4.009225 6.076245 47 H 6.775794 10.857090 14.537810 8.520395 9.655077 48 H 7.117698 9.921639 12.430354 6.258108 8.184021 6 7 8 9 10 6 N 0.000000 7 N 5.090229 0.000000 8 N 6.964228 2.254399 0.000000 9 N 7.613546 10.703627 12.696939 0.000000 10 C 3.234834 2.975869 4.497713 10.392808 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588737 2.428883 3.608839 10.445497 1.547208 13 C 4.674938 3.425753 4.407559 11.835111 1.535057 14 C 3.025089 5.385343 7.024931 10.102406 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524584 4.317595 4.691576 12.934755 2.577534 17 C 5.502848 3.704995 4.720979 12.228993 2.548756 18 C 1.377523 5.990195 7.759631 6.865595 4.443917 19 C 6.854944 5.239806 5.241083 14.231325 3.867771 20 C 6.838026 4.733847 5.264703 13.582219 3.844791 21 C 6.060429 2.199029 1.324460 12.290263 3.602469 22 C 2.315154 6.471048 7.945853 7.773982 4.816205 23 C 7.398526 5.388164 5.486580 14.502760 4.332895 24 C 2.454675 6.708616 8.609465 5.395591 5.555432 25 C 6.400042 1.323738 1.353564 11.740706 4.126173 26 C 3.744736 7.874831 9.663834 4.833288 6.839287 27 C 2.832085 6.533987 8.614497 4.833661 5.624615 28 C 4.879700 8.737875 10.593562 3.511325 7.940691 29 C 4.217400 7.546263 9.641849 3.511309 6.917343 30 C 5.073885 8.595365 10.588071 2.592014 7.979785 31 C 6.468531 9.728598 11.726573 1.163399 9.297895 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971090 2.732558 4.162030 9.472618 2.161034 34 H 4.073251 3.303456 3.919512 11.130261 2.194551 35 H 2.800213 5.292552 7.171690 9.324209 2.831203 36 H 4.064203 5.514765 6.981144 11.070526 2.769908 37 H 3.253513 6.388646 7.984478 10.137279 3.502509 38 H 3.791047 1.918969 4.050318 9.732383 1.934193 39 H 5.277272 3.548287 4.951697 11.529043 2.710643 40 H 7.586063 6.077389 5.799652 15.069926 4.730404 41 H 7.579706 5.307382 5.847979 13.991610 4.714263 42 H 6.414319 3.228223 2.153102 12.899531 4.011330 43 H 3.359212 7.329327 8.687062 7.745219 5.835016 44 H 7.101378 2.103291 2.150387 11.898619 4.960478 45 H 4.108445 8.273266 9.903810 5.634089 7.126643 46 H 2.452417 5.808099 7.969617 5.652280 4.850122 47 H 5.845860 9.678915 11.457224 3.494545 8.916814 48 H 4.846292 7.696524 9.852539 3.494774 7.247764 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587006 6.197631 4.757831 2.438891 23 C 5.074063 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582790 7.052455 5.333107 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711955 8.344805 6.612005 4.731267 27 C 5.224579 5.847213 7.072572 5.375672 4.124306 28 C 7.364726 7.843507 9.450382 7.687260 5.979219 29 C 6.587304 7.114765 8.343138 6.648664 5.509908 30 C 7.548364 8.024814 9.455167 7.708301 6.310055 31 C 8.922859 9.347708 10.754837 9.014322 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466706 4.151375 2.579911 34 H 2.767853 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626443 43 H 4.948404 5.464100 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359032 6.879088 8.609558 6.922006 4.861908 46 H 4.573184 5.258284 6.231635 4.612149 3.718027 47 H 8.303657 8.740490 10.432163 8.663673 6.875380 48 H 7.050530 7.552778 8.594981 6.975295 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770291 4.299014 6.832942 4.530034 4.985248 22 C 6.664059 7.300777 1.373746 8.017092 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806560 1.470228 9.274903 9.174915 25 C 4.906907 4.337297 7.253849 5.578287 5.069973 26 C 9.134341 9.162822 2.510949 10.499933 10.528429 27 C 8.129775 7.592929 2.482733 9.429854 8.963020 28 C 10.331749 10.158941 3.780362 11.689536 11.537151 29 C 9.451419 8.762184 3.762700 10.734364 10.121739 30 C 10.479804 9.985239 4.273612 11.801958 11.358466 31 C 11.825691 11.203399 5.702207 13.133290 12.566737 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748346 34 H 2.893780 4.122798 4.799491 4.169900 5.117262 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347139 4.128570 3.849931 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790501 7.109226 4.386671 5.355547 43 H 7.582529 8.339970 2.220425 8.924873 9.593253 44 H 5.794320 4.888788 7.956046 6.362380 5.528001 45 H 9.254838 9.552135 2.745106 10.623697 10.892635 46 H 7.371366 6.637290 2.671093 8.625677 7.994824 47 H 11.260849 11.187183 4.655543 12.627795 12.564474 48 H 9.793121 8.846764 4.630079 11.020842 10.172421 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 5.063881 8.855661 0.000000 24 C 7.827613 2.538461 9.809947 0.000000 25 C 2.090980 7.665366 5.625299 7.948188 0.000000 26 C 8.869149 3.026384 11.110375 1.403718 9.062888 27 C 7.996308 3.776907 9.773100 1.403218 7.763315 28 C 9.908421 4.409871 12.216132 2.425840 9.888838 29 C 9.132388 4.958866 11.008128 2.426748 8.707865 30 C 10.032654 5.218558 12.175432 2.803577 9.731561 31 C 11.259250 6.623473 13.446251 4.232192 10.808394 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826940 6.131359 4.664268 3.871316 34 H 2.646437 4.615837 5.108658 6.064870 4.137499 35 H 6.403970 4.873247 5.722727 4.902778 6.523930 36 H 6.147268 5.781239 4.315747 6.398497 6.582058 37 H 7.005554 4.632297 5.935099 5.352406 7.591964 38 H 3.674878 5.668584 5.125128 5.630426 3.138569 39 H 4.680241 7.284717 3.372950 7.430686 4.273569 40 H 5.044405 8.517359 2.162736 9.989481 6.329240 41 H 5.767357 9.439580 2.145524 9.847001 5.532920 42 H 1.081130 6.952303 5.157144 8.219124 3.150568 43 H 7.618052 1.080610 9.826927 2.948440 8.470738 44 H 3.136696 8.482505 6.216930 8.509208 1.081487 45 H 9.018294 2.729623 11.352686 2.165551 9.438755 46 H 7.395771 4.042900 8.870583 2.147512 7.057100 47 H 10.758850 5.069039 13.205106 3.408739 10.799488 48 H 9.461151 5.900688 11.162477 3.409931 8.811356 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452758 1.428615 32 H 6.808402 6.143537 8.076899 7.522892 8.394714 33 H 5.737292 4.985679 6.842654 6.223791 7.057521 34 H 7.087449 6.531962 8.309359 7.839567 8.647158 35 H 6.243197 4.689275 7.183877 5.876916 7.031763 36 H 7.694164 6.366680 8.754320 7.608199 8.721878 37 H 6.515626 5.540883 7.612554 6.793049 7.738463 38 H 6.950321 5.295601 7.808297 6.372786 7.561273 39 H 8.816595 7.037910 9.704908 8.114779 9.397447 40 H 11.155678 10.252739 12.394145 11.584669 12.596347 41 H 11.226108 9.504226 12.161908 10.585111 11.875159 42 H 9.192574 8.547948 10.312005 9.739868 10.566373 43 H 2.918971 4.322934 4.254899 5.323124 5.299479 44 H 9.622569 8.174513 10.336527 8.997575 10.053724 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375623 3.252962 0.000000 34 H 10.008971 2.605516 1.778923 0.000000 35 H 8.273446 3.059628 4.266717 4.747886 0.000000 36 H 10.001522 2.495852 4.718873 4.526875 1.776025 37 H 9.047415 2.476030 4.855839 4.878031 1.774296 38 H 8.729635 4.034592 2.598106 3.460081 3.490687 39 H 10.546901 4.319926 4.529530 4.581903 3.540352 40 H 13.954413 4.494530 6.149403 4.651211 6.434443 41 H 13.020485 5.807068 6.601174 6.116758 5.550741 42 H 11.839086 4.907537 3.584445 2.546366 6.838152 43 H 6.633715 5.144525 4.666051 5.396515 5.930007 44 H 11.033591 6.968098 4.765888 5.189772 7.119254 45 H 4.581220 6.840285 5.920935 7.093391 6.713300 46 H 4.596591 5.578248 4.518436 6.038722 3.823336 47 H 2.676191 8.953780 7.720549 9.141081 8.206115 48 H 2.676153 8.052316 6.726619 8.371769 6.088301 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410179 7.181038 4.505611 5.348151 4.682229 43 H 6.816209 5.593052 6.662766 8.345202 9.357187 44 H 7.267648 8.338407 3.663386 4.659116 7.148414 45 H 8.007969 6.736555 7.464787 9.317940 11.190509 46 H 5.532272 4.920605 4.403338 6.025974 9.500965 47 H 9.741783 8.530465 8.831880 10.759926 13.294367 48 H 7.851341 7.199991 6.471319 8.093521 11.928970 41 42 43 44 45 41 H 0.000000 42 H 6.227505 0.000000 43 H 10.484702 7.616174 0.000000 44 H 5.801614 4.167719 9.289882 0.000000 45 H 11.662317 9.219406 2.255159 10.080940 0.000000 46 H 8.488822 8.010590 4.795826 7.443574 4.298394 47 H 13.211277 11.115143 4.702440 11.253976 2.452106 48 H 10.531207 10.157144 6.345176 8.983162 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711361486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3508 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3567 846. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001578 -0.000001058 2 9 -0.000000032 -0.000000394 -0.000000414 3 9 -0.000000375 0.000001978 -0.000000062 4 8 -0.000000053 0.000000828 0.000000297 5 7 0.000000509 -0.000000214 0.000001314 6 7 -0.000000050 -0.000000384 -0.000000644 7 7 0.000000344 0.000000428 0.000001836 8 7 0.000000696 0.000000157 0.000002292 9 7 0.000000123 -0.000000538 0.000000055 10 6 -0.000000016 0.000000314 0.000000040 11 6 -0.000000210 0.000000001 -0.000000786 12 6 0.000000201 -0.000000346 0.000000594 13 6 -0.000000132 0.000000751 0.000000027 14 6 -0.000000487 0.000000679 -0.000001309 15 6 -0.000000161 -0.000000593 -0.000000786 16 6 -0.000000152 0.000000368 -0.000000172 17 6 -0.000000274 0.000001565 0.000000152 18 6 0.000000041 -0.000001056 -0.000000672 19 6 -0.000000215 0.000000783 -0.000000255 20 6 -0.000000330 0.000001979 0.000000195 21 6 0.000000555 -0.000000344 0.000001734 22 6 0.000000081 -0.000001727 -0.000000990 23 6 -0.000000301 0.000001589 -0.000000055 24 6 -0.000000015 -0.000000965 -0.000000571 25 6 0.000000466 0.000000573 0.000002472 26 6 0.000000095 -0.000001597 -0.000000678 27 6 -0.000000040 -0.000000220 -0.000000255 28 6 0.000000144 -0.000001505 -0.000000474 29 6 -0.000000078 -0.000000108 -0.000000141 30 6 0.000000058 -0.000000751 -0.000000221 31 6 0.000000163 -0.000000608 -0.000000105 32 1 -0.000000228 -0.000000320 -0.000001028 33 1 0.000000301 -0.000000664 0.000000636 34 1 0.000000249 -0.000000841 0.000000367 35 1 -0.000000482 0.000001009 -0.000001106 36 1 -0.000000575 0.000001092 -0.000001334 37 1 -0.000000604 0.000000451 -0.000001906 38 1 0.000000074 0.000000868 0.000000877 39 1 -0.000000244 0.000001868 0.000000371 40 1 -0.000000199 0.000000467 -0.000000413 41 1 -0.000000395 0.000002613 0.000000337 42 1 0.000000548 -0.000000812 0.000001587 43 1 0.000000150 -0.000002335 -0.000001037 44 1 0.000000608 0.000000930 0.000002890 45 1 0.000000170 -0.000002168 -0.000000885 46 1 -0.000000095 0.000000278 -0.000000194 47 1 0.000000214 -0.000001979 -0.000000603 48 1 -0.000000060 0.000000478 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002890 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000021 Search for a local minimum. Step number 215 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -2.46D-11 DEPred=-3.47D-11 R= 7.08D-01 Trust test= 7.08D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-5.42749943D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00980 D103 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00348 D104 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D105 3.13798 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D106 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D108 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13437 0.00000 0.00000 -0.00000 -0.00000 3.13437 D112 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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=-3.330666D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595309 2.560100 2 9 0 -3.572668 -1.272248 1.666720 3 9 0 -6.950209 -1.307324 -1.571063 4 8 0 -0.926173 0.488278 -1.189497 5 7 0 -2.337237 2.045235 0.855952 6 7 0 1.552295 -0.731094 0.280559 7 7 0 -2.056175 2.825214 -0.211365 8 7 0 -3.813775 3.660747 0.926634 9 7 0 8.536327 1.812233 -1.368951 10 6 0 -1.598767 -0.113594 -0.111402 11 6 0 -0.842051 -1.436834 0.230537 12 6 0 -1.565808 0.843146 1.104089 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675956 -2.318607 -1.010132 15 6 0 0.497080 -1.198523 0.876672 16 6 0 -3.964459 -0.998943 0.401766 17 6 0 -3.519977 -0.193059 -1.784362 18 6 0 2.634596 -0.650798 1.128937 19 6 0 -5.275870 -1.299028 0.071131 20 6 0 -4.827799 -0.477001 -2.166568 21 6 0 -3.386767 2.555522 1.518526 22 6 0 2.388950 -1.078356 2.411135 23 6 0 -5.685242 -1.026164 -1.225819 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971889 3.777371 -0.126818 26 6 0 5.071617 -0.109725 1.399178 27 6 0 3.974857 0.359469 -0.700549 28 6 0 6.261756 0.388677 0.895827 29 6 0 5.160093 0.859940 -1.215726 30 6 0 6.313193 0.878186 -0.418282 31 6 0 7.538587 1.392833 -0.942201 32 1 0 -1.464043 -1.965962 0.958906 33 1 0 -0.528799 1.131600 1.293849 34 1 0 -1.974402 0.369045 1.996206 35 1 0 -0.042109 -1.822179 -1.746413 36 1 0 -1.646871 -2.529404 -1.465631 37 1 0 -0.212393 -3.269228 -0.733900 38 1 0 -1.187103 1.430074 -1.201689 39 1 0 -2.826934 0.228594 -2.503493 40 1 0 -5.949626 -1.729858 0.802073 41 1 0 -5.179906 -0.279712 -3.172795 42 1 0 -3.793314 2.101928 2.411731 43 1 0 3.058313 -1.114289 3.258709 44 1 0 -3.024256 4.579912 -0.849868 45 1 0 5.054354 -0.489750 2.415187 46 1 0 3.078587 0.343255 -1.310217 47 1 0 7.153851 0.399458 1.512832 48 1 0 5.198781 1.238067 -2.231832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610433 4.273331 6.297522 0.000000 5 N 5.076689 3.631711 6.197545 2.932418 0.000000 6 N 2.562273 5.336622 8.720844 3.129015 4.813268 7 N 5.930690 4.755643 6.548145 2.773971 1.351490 8 N 7.158670 4.994026 6.384155 4.783390 2.189758 9 N 9.352237 12.859124 15.798901 9.556358 11.101301 10 C 3.861749 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673159 2.969668 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916885 4.080607 6.379937 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481545 17 C 6.260155 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261433 9.979455 4.399058 5.662353 19 C 6.538940 2.333992 2.345268 4.868624 4.520575 20 C 7.406454 4.111189 2.355565 4.136316 4.658347 21 C 5.961516 3.835145 6.096332 4.202547 1.341979 22 C 1.712090 6.011043 10.155305 5.138962 5.874714 23 C 7.499630 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641531 11.139098 5.197337 6.619282 25 C 7.073823 5.392250 6.615663 4.016512 2.090195 26 C 4.702538 8.726208 12.441096 6.559904 7.734990 27 C 4.976473 8.076609 11.085715 4.927044 6.716178 28 C 6.077492 10.003442 13.546881 7.484973 8.757195 29 C 6.293998 9.440119 12.307832 6.097661 7.868084 30 C 6.766618 10.329659 13.491597 7.290763 8.821316 31 C 8.191201 11.720457 14.751661 8.516545 10.059368 32 H 2.768307 2.329923 6.077217 3.305788 4.106430 33 H 3.272565 3.896493 7.442484 2.595915 2.072904 34 H 3.416611 2.314488 6.347777 3.355846 2.059477 35 H 4.387102 4.941331 6.929478 2.535732 5.195846 36 H 4.784280 3.885970 5.443343 3.114812 5.176261 37 H 3.821645 4.587195 7.067396 3.851740 5.940212 38 H 5.206648 4.606651 6.390866 0.977350 2.436210 39 H 6.469808 4.494366 4.497763 2.325277 3.850436 40 H 6.940889 2.570399 2.609880 5.841366 5.225284 41 H 8.361935 5.195118 2.599135 4.755788 5.451326 42 H 5.869999 3.462483 6.119774 4.877827 2.131624 43 H 2.446471 6.821238 11.114606 6.183112 6.698343 44 H 8.006808 6.393883 7.112860 4.610724 3.131517 45 H 4.433280 8.694712 12.675494 7.051028 7.968249 46 H 4.908832 7.463993 10.167064 4.009203 6.076197 47 H 6.775794 10.857094 14.537813 8.520402 9.655093 48 H 7.117698 9.921628 12.430349 6.258092 8.183978 6 7 8 9 10 6 N 0.000000 7 N 5.090223 0.000000 8 N 6.964222 2.254399 0.000000 9 N 7.613547 10.703609 12.696919 0.000000 10 C 3.234831 2.975870 4.497713 10.392804 0.000000 11 C 2.496691 4.453586 5.941467 10.053297 1.562213 12 C 3.588733 2.428883 3.608840 10.445487 1.547209 13 C 4.674937 3.425755 4.407560 11.835108 1.535057 14 C 3.025091 5.385343 7.024930 10.102412 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524583 4.317597 4.691578 12.934752 2.577534 17 C 5.502847 3.704998 4.720979 12.228991 2.548756 18 C 1.377523 5.990192 7.759629 6.865595 4.443917 19 C 6.854943 5.239809 5.241085 14.231323 3.867771 20 C 6.838026 4.733850 5.264704 13.582218 3.844791 21 C 6.060424 2.199029 1.324461 12.290246 3.602469 22 C 2.315154 6.471051 7.945857 7.773981 4.816207 23 C 7.398526 5.388168 5.486582 14.502758 4.332896 24 C 2.454675 6.708609 8.609458 5.395591 5.555430 25 C 6.400036 1.323738 1.353564 11.740686 4.126173 26 C 3.744735 7.874842 9.663848 4.833288 6.839291 27 C 2.832086 6.533954 8.614462 4.833662 5.624605 28 C 4.879699 8.737881 10.593570 3.511325 7.940694 29 C 4.217401 7.546229 9.641812 3.511309 6.917333 30 C 5.073885 8.595351 10.588056 2.592014 7.979782 31 C 6.468531 9.728581 11.726555 1.163399 9.297891 32 H 3.329167 4.967446 6.097716 10.940799 2.143590 33 H 2.971084 2.732558 4.162031 9.472606 2.161034 34 H 4.073248 3.303456 3.919513 11.130252 2.194551 35 H 2.800215 5.292551 7.171689 9.324215 2.831203 36 H 4.064205 5.514766 6.981144 11.070532 2.769908 37 H 3.253517 6.388646 7.984478 10.137289 3.502509 38 H 3.791043 1.918970 4.050317 9.732374 1.934193 39 H 5.277271 3.548288 4.951697 11.529041 2.710643 40 H 7.586062 6.077392 5.799655 15.069923 4.730404 41 H 7.579705 5.307384 5.847979 13.991609 4.714263 42 H 6.414315 3.228223 2.153102 12.899516 4.011330 43 H 3.359212 7.329330 8.687067 7.745218 5.835018 44 H 7.101371 2.103291 2.150387 11.898596 4.960478 45 H 4.108443 8.273294 9.903844 5.634089 7.126652 46 H 2.452419 5.808044 7.969561 5.652280 4.850104 47 H 5.845859 9.678932 11.457245 3.494545 8.916820 48 H 4.846294 7.696474 9.852485 3.494774 7.247749 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458238 5.914248 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834034 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587009 6.197632 4.757829 2.438891 23 C 5.074063 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582786 7.052454 5.333109 3.584987 25 C 5.643744 3.478775 4.235296 6.573621 6.148192 26 C 6.172391 6.711964 8.344808 6.611999 4.731267 27 C 5.224580 5.847191 7.072564 5.375685 4.124306 28 C 7.364725 7.843512 9.450384 7.687256 5.979219 29 C 6.587305 7.114744 8.343131 6.648676 5.509908 30 C 7.548364 8.024806 9.455165 7.708305 6.310055 31 C 8.922859 9.347698 10.754834 9.014327 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950884 40 H 5.147800 5.092094 3.427727 5.607345 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931636 6.400640 5.626443 43 H 4.948404 5.464104 7.199071 5.798115 3.498729 44 H 6.490804 4.461888 5.034050 7.289017 6.983628 45 H 6.359030 6.879109 8.609565 6.921992 4.861906 46 H 4.573187 5.258247 6.231623 4.612174 3.718029 47 H 8.303656 8.740502 10.432167 8.663665 6.875379 48 H 7.050533 7.552748 8.594970 6.975314 6.140502 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648121 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770292 4.299013 6.832940 4.530034 4.985247 22 C 6.664059 7.300779 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274902 9.174915 25 C 4.906910 4.337300 7.253846 5.578291 5.069976 26 C 9.134343 9.162825 2.510949 10.499935 10.528432 27 C 8.129769 7.592923 2.482733 9.429849 8.963016 28 C 10.331751 10.158943 3.780362 11.689537 11.537153 29 C 9.451412 8.762179 3.762700 10.734359 10.121734 30 C 10.479801 9.985238 4.273612 11.801956 11.358465 31 C 11.825688 11.203397 5.702207 13.133287 12.566736 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491909 3.634723 5.471532 5.748346 34 H 2.893779 4.122798 4.799490 4.169900 5.117261 35 H 4.547222 3.840708 4.099331 5.565016 4.988874 36 H 3.346745 3.011415 5.347140 4.128571 3.849931 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023046 2.901098 4.936318 5.078000 4.221681 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657949 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790499 7.109225 4.386670 5.355545 43 H 7.582530 8.339971 2.220425 8.924874 9.593254 44 H 5.794324 4.888791 7.956042 6.362384 5.528005 45 H 9.254844 9.552141 2.745105 10.623702 10.892639 46 H 7.371355 6.637280 2.671094 8.625668 7.994816 47 H 11.260853 11.187187 4.655543 12.627799 12.564477 48 H 9.793111 8.846756 4.630079 11.020834 10.172414 21 22 23 24 25 21 C 0.000000 22 C 6.881913 0.000000 23 C 5.063881 8.855661 0.000000 24 C 7.827607 2.538461 9.809946 0.000000 25 C 2.090980 7.665369 5.625303 7.948181 0.000000 26 C 8.869162 3.026385 11.110377 1.403718 9.062901 27 C 7.996277 3.776906 9.773096 1.403218 7.763279 28 C 9.908429 4.409872 12.216133 2.425840 9.888845 29 C 9.132357 4.958865 11.008124 2.426748 8.707827 30 C 10.032642 5.218557 12.175430 2.803577 9.731545 31 C 11.259235 6.623472 13.446249 4.232192 10.808375 32 H 4.945084 4.212169 4.845076 5.688502 6.036412 33 H 3.200939 3.826943 6.131360 4.664263 3.871316 34 H 2.646437 4.615840 5.108658 6.064866 4.137499 35 H 6.403970 4.873246 5.722727 4.902780 6.523930 36 H 6.147267 5.781238 4.315748 6.398498 6.582059 37 H 7.005554 4.632294 5.935099 5.352409 7.591964 38 H 3.674878 5.668587 5.125128 5.630423 3.138568 39 H 4.680239 7.284719 3.372950 7.430686 4.273571 40 H 5.044406 8.517359 2.162736 9.989479 6.329244 41 H 5.767356 9.439581 2.145524 9.847001 5.532923 42 H 1.081130 6.952309 5.157143 8.219119 3.150568 43 H 7.618057 1.080610 9.826927 2.948439 8.470742 44 H 3.136696 8.482508 6.216934 8.509199 1.081487 45 H 9.018326 2.729624 11.352691 2.165551 9.438787 46 H 7.395722 4.042899 8.870576 2.147512 7.057042 47 H 10.758869 5.069039 13.205109 3.408739 10.799507 48 H 9.461104 5.900687 11.162471 3.409931 8.811299 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808400 6.143539 8.076898 7.522894 8.394714 33 H 5.737303 4.985653 6.842660 6.223766 7.057511 34 H 7.087458 6.531943 8.309364 7.839548 8.647151 35 H 6.243191 4.689290 7.183873 5.876930 7.031768 36 H 7.694158 6.366692 8.754317 7.608211 8.721882 37 H 6.515615 5.540904 7.612547 6.793069 7.738470 38 H 6.950329 5.295580 7.808302 6.372766 7.561266 39 H 8.816599 7.037904 9.704910 8.114773 9.397446 40 H 11.155679 10.252733 12.394146 11.584664 12.596345 41 H 11.226111 9.504223 12.161910 10.585108 11.875159 42 H 9.192588 8.547920 10.312014 9.739840 10.566362 43 H 2.918972 4.322932 4.254899 5.323122 5.299478 44 H 9.622581 8.174474 10.336534 8.997534 10.053706 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375612 3.252961 0.000000 34 H 10.008963 2.605516 1.778923 0.000000 35 H 8.273452 3.059628 4.266716 4.747886 0.000000 36 H 10.001527 2.495852 4.718873 4.526875 1.776026 37 H 9.047424 2.476030 4.855838 4.878031 1.774296 38 H 8.729627 4.034592 2.598107 3.460081 3.490686 39 H 10.546900 4.319926 4.529530 4.581902 3.540352 40 H 13.954411 4.494530 6.149403 4.651210 6.434444 41 H 13.020484 5.807068 6.601175 6.116757 5.550741 42 H 11.839073 4.907538 3.584446 2.546366 6.838151 43 H 6.633713 5.144525 4.666054 5.396519 5.930005 44 H 11.033569 6.968098 4.765887 5.189772 7.119253 45 H 4.581221 6.840282 5.920961 7.093412 6.713286 46 H 4.596591 5.578252 4.518393 6.038691 3.823364 47 H 2.676191 8.953778 7.720563 9.141093 8.206106 48 H 2.676153 8.052319 6.726584 8.371742 6.088322 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174312 4.711905 2.413978 0.000000 40 H 4.929042 6.135530 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769812 2.498563 4.300578 42 H 6.410178 7.181038 4.505611 5.348149 4.682229 43 H 6.816208 5.593049 6.662769 8.345204 9.357187 44 H 7.267649 8.338407 3.663385 4.659118 7.148419 45 H 8.007956 6.736532 7.464805 9.317947 11.190513 46 H 5.532294 4.920642 4.403301 6.025963 9.500958 47 H 9.741775 8.530451 8.831891 10.759931 13.294370 48 H 7.851360 7.200021 6.471288 8.093511 11.928962 41 42 43 44 45 41 H 0.000000 42 H 6.227502 0.000000 43 H 10.484704 7.616181 0.000000 44 H 5.801618 4.167719 9.289885 0.000000 45 H 11.662321 9.219438 2.255162 10.080972 0.000000 46 H 8.488815 8.010545 4.795824 7.443512 4.298394 47 H 13.211280 11.115162 4.702441 11.253995 2.452106 48 H 10.531201 10.157101 6.345173 8.983100 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8712288263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3332. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1407 335. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1631 768. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000004 -0.000001599 -0.000001094 2 9 -0.000000020 -0.000000389 -0.000000405 3 9 -0.000000394 0.000001977 -0.000000068 4 8 -0.000000091 0.000000846 0.000000342 5 7 0.000000186 -0.000000045 0.000001421 6 7 -0.000000195 -0.000000452 -0.000000652 7 7 0.000000622 0.000000536 0.000001600 8 7 0.000000729 -0.000000097 0.000002684 9 7 0.000000069 -0.000000573 0.000000076 10 6 -0.000000092 0.000000321 0.000000029 11 6 -0.000000203 0.000000008 -0.000000768 12 6 0.000000297 -0.000000513 0.000000537 13 6 -0.000000141 0.000000774 0.000000023 14 6 -0.000000473 0.000000679 -0.000001314 15 6 -0.000000036 -0.000000553 -0.000000815 16 6 -0.000000120 0.000000403 -0.000000243 17 6 -0.000000210 0.000001572 0.000000241 18 6 -0.000000042 -0.000001056 -0.000000810 19 6 -0.000000206 0.000000780 -0.000000242 20 6 -0.000000324 0.000001989 0.000000161 21 6 0.000000389 -0.000000248 0.000001798 22 6 0.000000058 -0.000001749 -0.000000822 23 6 -0.000000324 0.000001567 -0.000000021 24 6 0.000000098 -0.000000937 -0.000000531 25 6 0.000000512 0.000000409 0.000002321 26 6 0.000000120 -0.000001582 -0.000000658 27 6 -0.000000044 -0.000000217 -0.000000315 28 6 0.000000116 -0.000001471 -0.000000511 29 6 0.000000020 -0.000000117 -0.000000130 30 6 0.000000051 -0.000000752 -0.000000239 31 6 0.000000161 -0.000000599 -0.000000097 32 1 -0.000000212 -0.000000319 -0.000001030 33 1 0.000000298 -0.000000637 0.000000635 34 1 0.000000243 -0.000000825 0.000000353 35 1 -0.000000502 0.000000993 -0.000001081 36 1 -0.000000555 0.000001088 -0.000001333 37 1 -0.000000610 0.000000454 -0.000001912 38 1 0.000000079 0.000000883 0.000000890 39 1 -0.000000253 0.000001870 0.000000366 40 1 -0.000000197 0.000000467 -0.000000418 41 1 -0.000000403 0.000002617 0.000000321 42 1 0.000000609 -0.000000751 0.000001457 43 1 0.000000179 -0.000002332 -0.000001002 44 1 0.000000613 0.000000977 0.000002847 45 1 0.000000156 -0.000002141 -0.000000881 46 1 -0.000000112 0.000000254 -0.000000203 47 1 0.000000212 -0.000001960 -0.000000593 48 1 -0.000000063 0.000000452 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002847 RMS 0.000000896 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 0.000000038 Search for a local minimum. Step number 216 out of a maximum of 288 All quantities 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= -1.68D-11 DEPred=-3.33D-12 R= 5.05D+00 Trust test= 5.05D+00 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.15072267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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=-1.254413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595302 2.560095 2 9 0 -3.572667 -1.272259 1.666712 3 9 0 -6.950207 -1.307318 -1.571074 4 8 0 -0.926175 0.488293 -1.189490 5 7 0 -2.337246 2.045230 0.855970 6 7 0 1.552298 -0.731095 0.280553 7 7 0 -2.056190 2.825216 -0.211343 8 7 0 -3.813788 3.660736 0.926668 9 7 0 8.536339 1.812204 -1.368960 10 6 0 -1.598768 -0.113589 -0.111401 11 6 0 -0.842049 -1.436831 0.230528 12 6 0 -1.565812 0.843141 1.104097 13 6 0 -3.049143 -0.441382 -0.492668 14 6 0 -0.675952 -2.318594 -1.010147 15 6 0 0.497082 -1.198521 0.876665 16 6 0 -3.964458 -0.998946 0.401759 17 6 0 -3.519976 -0.193045 -1.784363 18 6 0 2.634597 -0.650795 1.128934 19 6 0 -5.275868 -1.299031 0.071122 20 6 0 -4.827798 -0.476987 -2.166572 21 6 0 -3.386774 2.555509 1.518551 22 6 0 2.388948 -1.078348 2.411132 23 6 0 -5.685240 -1.026159 -1.225827 24 6 0 3.909277 -0.131163 0.612459 25 6 0 -2.971907 3.777369 -0.126788 26 6 0 5.071603 -0.109663 1.399198 27 6 0 3.974879 0.359402 -0.700577 28 6 0 6.261744 0.388731 0.895846 29 6 0 5.160118 0.859865 -1.215754 30 6 0 6.313201 0.878171 -0.418289 31 6 0 7.538597 1.392810 -0.942208 32 1 0 -1.464040 -1.965965 0.958894 33 1 0 -0.528804 1.131598 1.293858 34 1 0 -1.974404 0.369032 1.996211 35 1 0 -0.042106 -1.822160 -1.746424 36 1 0 -1.646867 -2.529389 -1.465648 37 1 0 -0.212387 -3.269216 -0.733922 38 1 0 -1.187108 1.430089 -1.201676 39 1 0 -2.826934 0.228615 -2.503490 40 1 0 -5.949624 -1.729868 0.802059 41 1 0 -5.179905 -0.279691 -3.172798 42 1 0 -3.793316 2.101908 2.411755 43 1 0 3.058309 -1.114282 3.258707 44 1 0 -3.024279 4.579914 -0.849832 45 1 0 5.054324 -0.489631 2.415229 46 1 0 3.078621 0.343142 -1.310261 47 1 0 7.153825 0.399561 1.512869 48 1 0 5.198820 1.237939 -2.231881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439092 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610426 4.273330 6.297522 0.000000 5 N 5.076676 3.631708 6.197541 2.932419 0.000000 6 N 2.562273 5.336625 8.720845 3.129019 4.813277 7 N 5.930679 4.755638 6.548138 2.773970 1.351490 8 N 7.158654 4.994021 6.384152 4.783391 2.189757 9 N 9.352238 12.859131 15.798904 9.556365 11.101327 10 C 3.861743 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673146 2.969667 6.385352 2.407404 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916890 4.080606 6.379937 2.823719 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231482 1.352149 3.591915 3.738331 3.481542 17 C 6.260152 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261433 9.979455 4.399057 5.662356 19 C 6.538937 2.333992 2.345268 4.868624 4.520571 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961500 3.835142 6.096332 4.202549 1.341979 22 C 1.712090 6.011041 10.155304 5.138957 5.874706 23 C 7.499628 3.590308 1.341039 4.994355 4.997636 24 C 3.978994 7.641533 11.139099 5.197339 6.619292 25 C 7.073811 5.392244 6.615653 4.016513 2.090194 26 C 4.702538 8.726202 12.441093 6.559893 7.734967 27 C 4.976474 8.076622 11.085722 4.927066 6.716232 28 C 6.077493 10.003438 13.546879 7.484966 8.757181 29 C 6.293999 9.440132 12.307839 6.097681 7.868138 30 C 6.766618 10.329664 13.491599 7.290769 8.821337 31 C 8.191202 11.720463 14.751664 8.516552 10.059392 32 H 2.768308 2.329923 6.077218 3.305788 4.106429 33 H 3.272552 3.896493 7.442483 2.595913 2.072904 34 H 3.416597 2.314488 6.347778 3.355846 2.059476 35 H 4.387106 4.941331 6.929478 2.535734 5.195847 36 H 4.784285 3.885970 5.443343 3.114814 5.176260 37 H 3.821655 4.587195 7.067395 3.851741 5.940212 38 H 5.206640 4.606650 6.390865 0.977350 2.436210 39 H 6.469804 4.494366 4.497763 2.325277 3.850435 40 H 6.940887 2.570400 2.609880 5.841366 5.225279 41 H 8.361932 5.195118 2.599135 4.755789 5.451324 42 H 5.869981 3.462482 6.119779 4.877829 2.131624 43 H 2.446470 6.821235 11.114604 6.183107 6.698334 44 H 8.006796 6.393876 7.112848 4.610724 3.131517 45 H 4.433280 8.694697 12.675487 7.051007 7.968194 46 H 4.908832 7.464015 10.167076 4.009245 6.076288 47 H 6.775794 10.857085 14.537808 8.520389 9.655060 48 H 7.117699 9.921648 12.430360 6.258123 8.184059 6 7 8 9 10 6 N 0.000000 7 N 5.090235 0.000000 8 N 6.964232 2.254399 0.000000 9 N 7.613546 10.703641 12.696953 0.000000 10 C 3.234836 2.975868 4.497714 10.392812 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588740 2.428883 3.608839 10.445504 1.547208 13 C 4.674940 3.425750 4.407559 11.835114 1.535057 14 C 3.025087 5.385343 7.024931 10.102402 2.553700 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524585 4.317591 4.691574 12.934757 2.577534 17 C 5.502849 3.704992 4.720980 12.228995 2.548756 18 C 1.377523 5.990197 7.759631 6.865595 4.443917 19 C 6.854944 5.239802 5.241081 14.231327 3.867771 20 C 6.838027 4.733843 5.264704 13.582221 3.844791 21 C 6.060432 2.199030 1.324460 12.290275 3.602470 22 C 2.315154 6.471045 7.945847 7.773983 4.816203 23 C 7.398527 5.388160 5.486579 14.502762 4.332895 24 C 2.454675 6.708622 8.609469 5.395591 5.555433 25 C 6.400047 1.323738 1.353564 11.740724 4.126172 26 C 3.744737 7.874820 9.663818 4.833288 6.839282 27 C 2.832084 6.534017 8.614527 4.833662 5.624624 28 C 4.879701 8.737869 10.593551 3.511325 7.940688 29 C 4.217399 7.546293 9.641879 3.511309 6.917351 30 C 5.073885 8.595377 10.588082 2.592014 7.979788 31 C 6.468531 9.728611 11.726587 1.163399 9.297899 32 H 3.329166 4.967444 6.097714 10.940797 2.143590 33 H 2.971094 2.732559 4.162030 9.472626 2.161034 34 H 4.073253 3.303456 3.919512 11.130267 2.194551 35 H 2.800211 5.292552 7.171692 9.324205 2.831204 36 H 4.064202 5.514764 6.981145 11.070522 2.769908 37 H 3.253511 6.388646 7.984478 10.137273 3.502509 38 H 3.791051 1.918969 4.050319 9.732391 1.934193 39 H 5.277273 3.548284 4.951699 11.529045 2.710643 40 H 7.586063 6.077385 5.799650 15.069928 4.730403 41 H 7.579706 5.307378 5.847980 13.991612 4.714263 42 H 6.414322 3.228223 2.153102 12.899540 4.011332 43 H 3.359212 7.329324 8.687055 7.745221 5.835014 44 H 7.101384 2.103291 2.150387 11.898639 4.960477 45 H 4.108447 8.273239 9.903776 5.634089 7.126633 46 H 2.452414 5.808149 7.969667 5.652280 4.850138 47 H 5.845861 9.678899 11.457200 3.494545 8.916808 48 H 4.846291 7.696569 9.852587 3.494774 7.247777 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814345 4.491181 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458239 5.914249 4.279831 2.220949 19 C 4.438823 4.406864 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686861 6.175455 21 C 4.906465 2.533748 3.624963 6.123704 5.439586 22 C 3.914446 4.587002 6.197629 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582792 7.052456 5.333106 3.584987 25 C 5.643744 3.478775 4.235291 6.573621 6.148193 26 C 6.172394 6.711945 8.344801 6.612012 4.731268 27 C 5.224577 5.847231 7.072578 5.375660 4.124305 28 C 7.364727 7.843500 9.450379 7.687265 5.979220 29 C 6.587302 7.114782 8.343144 6.648653 5.509907 30 C 7.548364 8.024819 9.455169 7.708298 6.310055 31 C 8.922859 9.347714 10.754840 9.014319 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767852 1.089768 2.829550 4.236449 3.133504 35 H 2.167193 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766741 3.870757 2.131121 3.653091 4.950884 40 H 5.147800 5.092093 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931640 6.400641 5.626442 43 H 4.948404 5.464096 7.199068 5.798119 3.498729 44 H 6.490803 4.461888 5.034044 7.289016 6.983630 45 H 6.359035 6.879066 8.609551 6.922020 4.861909 46 H 4.573181 5.258316 6.231647 4.612128 3.718026 47 H 8.303658 8.740477 10.432158 8.663682 6.875381 48 H 7.050528 7.552805 8.594991 6.975278 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770291 4.299016 6.832941 4.530033 4.985249 22 C 6.664057 7.300776 1.373746 8.017091 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806561 1.470228 9.274904 9.174916 25 C 4.906903 4.337294 7.253851 5.578282 5.069969 26 C 9.134337 9.162819 2.510949 10.499930 10.528427 27 C 8.129781 7.592935 2.482733 9.429859 8.963025 28 C 10.331747 10.158939 3.780363 11.689534 11.537149 29 C 9.451424 8.762190 3.762700 10.734369 10.121743 30 C 10.479806 9.985241 4.273612 11.801959 11.358468 31 C 11.825694 11.203402 5.702207 13.133292 12.566739 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139901 4.491908 3.634725 5.471532 5.748345 34 H 2.893780 4.122799 4.799490 4.169900 5.117262 35 H 4.547222 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347139 4.128570 3.849932 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023044 2.901097 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699279 4.790504 7.109224 4.386674 5.355551 43 H 7.582527 8.339968 2.220425 8.924872 9.593252 44 H 5.794316 4.888784 7.956048 6.362374 5.527995 45 H 9.254831 9.552129 2.745106 10.623692 10.892630 46 H 7.371376 6.637301 2.671093 8.625685 7.994832 47 H 11.260845 11.187179 4.655543 12.627792 12.564470 48 H 9.793129 8.846773 4.630079 11.020849 10.172428 21 22 23 24 25 21 C 0.000000 22 C 6.881902 0.000000 23 C 5.063882 8.855660 0.000000 24 C 7.827615 2.538461 9.809947 0.000000 25 C 2.090980 7.665363 5.625294 7.948194 0.000000 26 C 8.869134 3.026384 11.110373 1.403718 9.062875 27 C 7.996334 3.776908 9.773105 1.403218 7.763348 28 C 9.908410 4.409871 12.216130 2.425840 9.888830 29 C 9.132415 4.958867 11.008132 2.426748 8.707899 30 C 10.032663 5.218558 12.175433 2.803578 9.731574 31 C 11.259260 6.623474 13.446253 4.232192 10.808410 32 H 4.945083 4.212170 4.845077 5.688501 6.036410 33 H 3.200938 3.826936 6.131359 4.664271 3.871316 34 H 2.646437 4.615832 5.108659 6.064871 4.137499 35 H 6.403972 4.873249 5.722727 4.902777 6.523931 36 H 6.147268 5.781241 4.315748 6.398496 6.582057 37 H 7.005554 4.632301 5.935099 5.352404 7.591964 38 H 3.674879 5.668581 5.125127 5.630429 3.138569 39 H 4.680243 7.284716 3.372950 7.430687 4.273568 40 H 5.044404 8.517357 2.162736 9.989481 6.329235 41 H 5.767359 9.439579 2.145524 9.847002 5.532917 42 H 1.081130 6.952296 5.157148 8.219125 3.150568 43 H 7.618044 1.080610 9.826925 2.948440 8.470734 44 H 3.136696 8.482502 6.216924 8.509215 1.081487 45 H 9.018262 2.729622 11.352682 2.165551 9.438724 46 H 7.395815 4.042901 8.870591 2.147512 7.057153 47 H 10.758828 5.069038 13.205103 3.408739 10.799468 48 H 9.461192 5.900689 11.162484 3.409931 8.811407 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143535 8.076900 7.522890 8.394714 33 H 5.737280 4.985701 6.842646 6.223811 7.057528 34 H 7.087439 6.531977 8.309352 7.839582 8.647162 35 H 6.243204 4.689262 7.183881 5.876904 7.031760 36 H 7.694170 6.366669 8.754325 7.608188 8.721875 37 H 6.515637 5.540865 7.612562 6.793032 7.738459 38 H 6.950313 5.295620 7.808292 6.372804 7.561279 39 H 8.816592 7.037916 9.704906 8.114785 9.397449 40 H 11.155675 10.252743 12.394143 11.584673 12.596348 41 H 11.226107 9.504230 12.161907 10.585116 11.875160 42 H 9.192558 8.547970 10.311993 9.739891 10.566379 43 H 2.918970 4.322936 4.254899 5.323126 5.299480 44 H 9.622556 8.174547 10.336520 8.997612 10.053739 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375630 3.252962 0.000000 34 H 10.008977 2.605515 1.778923 0.000000 35 H 8.273442 3.059628 4.266717 4.747885 0.000000 36 H 10.001519 2.495852 4.718873 4.526875 1.776025 37 H 9.047410 2.476030 4.855839 4.878030 1.774296 38 H 8.729642 4.034592 2.598106 3.460081 3.490688 39 H 10.546904 4.319927 4.529529 4.581903 3.540353 40 H 13.954415 4.494530 6.149402 4.651210 6.434443 41 H 13.020487 5.807068 6.601174 6.116758 5.550742 42 H 11.839094 4.907537 3.584444 2.546366 6.838153 43 H 6.633716 5.144526 4.666046 5.396509 5.930008 44 H 11.033609 6.968096 4.765888 5.189771 7.119255 45 H 4.581220 6.840288 5.920910 7.093370 6.713314 46 H 4.596591 5.578244 4.518475 6.038749 3.823311 47 H 2.676191 8.953782 7.720533 9.141068 8.206123 48 H 2.676153 8.052313 6.726650 8.371792 6.088282 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929042 6.135529 6.056553 4.951112 0.000000 41 H 4.523036 6.289802 4.769810 2.498563 4.300578 42 H 6.410180 7.181038 4.505613 5.348154 4.682231 43 H 6.816211 5.593056 6.662763 8.345201 9.357185 44 H 7.267647 8.338406 3.663386 4.659113 7.148408 45 H 8.007982 6.736579 7.464771 9.317935 11.190504 46 H 5.532252 4.920572 4.403373 6.025985 9.500973 47 H 9.741791 8.530479 8.831869 10.759922 13.294364 48 H 7.851325 7.199965 6.471346 8.093530 11.928976 41 42 43 44 45 41 H 0.000000 42 H 6.227509 0.000000 43 H 10.484701 7.616165 0.000000 44 H 5.801608 4.167719 9.289879 0.000000 45 H 11.662313 9.219372 2.255155 10.080910 0.000000 46 H 8.488829 8.010630 4.795829 7.443630 4.298394 47 H 13.211274 11.115120 4.702439 11.253956 2.452105 48 H 10.531213 10.157180 6.345179 8.983219 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711178829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 846. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 962. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2250 2127. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001546 -0.000001001 2 9 -0.000000066 -0.000000411 -0.000000408 3 9 -0.000000384 0.000001973 -0.000000068 4 8 -0.000000022 0.000000747 0.000000280 5 7 0.000000622 -0.000000263 0.000001402 6 7 -0.000000078 -0.000000359 -0.000000612 7 7 0.000000112 0.000000345 0.000001844 8 7 0.000000551 0.000000126 0.000002117 9 7 0.000000152 -0.000000519 0.000000045 10 6 0.000000027 0.000000263 0.000000050 11 6 -0.000000226 -0.000000009 -0.000000814 12 6 0.000000200 -0.000000290 0.000000659 13 6 -0.000000137 0.000000729 -0.000000006 14 6 -0.000000505 0.000000692 -0.000001321 15 6 -0.000000135 -0.000000568 -0.000000832 16 6 -0.000000143 0.000000371 -0.000000186 17 6 -0.000000265 0.000001552 0.000000159 18 6 0.000000048 -0.000001024 -0.000000658 19 6 -0.000000216 0.000000775 -0.000000233 20 6 -0.000000319 0.000001986 0.000000200 21 6 0.000000672 -0.000000340 0.000001696 22 6 0.000000090 -0.000001772 -0.000001031 23 6 -0.000000298 0.000001597 -0.000000056 24 6 -0.000000031 -0.000000977 -0.000000580 25 6 0.000000634 0.000000788 0.000002580 26 6 0.000000120 -0.000001581 -0.000000674 27 6 -0.000000027 -0.000000219 -0.000000261 28 6 0.000000162 -0.000001492 -0.000000525 29 6 -0.000000030 -0.000000094 -0.000000114 30 6 0.000000078 -0.000000734 -0.000000236 31 6 0.000000046 -0.000000667 -0.000000061 32 1 -0.000000231 -0.000000316 -0.000001035 33 1 0.000000291 -0.000000667 0.000000646 34 1 0.000000265 -0.000000826 0.000000359 35 1 -0.000000469 0.000001011 -0.000001125 36 1 -0.000000579 0.000001101 -0.000001325 37 1 -0.000000597 0.000000454 -0.000001901 38 1 0.000000061 0.000000873 0.000000861 39 1 -0.000000247 0.000001863 0.000000374 40 1 -0.000000205 0.000000465 -0.000000413 41 1 -0.000000400 0.000002612 0.000000338 42 1 0.000000542 -0.000000829 0.000001616 43 1 0.000000148 -0.000002339 -0.000001045 44 1 0.000000594 0.000000929 0.000002891 45 1 0.000000174 -0.000002185 -0.000000887 46 1 -0.000000099 0.000000282 -0.000000192 47 1 0.000000199 -0.000001983 -0.000000608 48 1 -0.000000063 0.000000474 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002891 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000041 Search for a local minimum. Step number 217 out of a maximum of 288 All quantities 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= -7.73D-12 DEPred=-1.25D-11 R= 6.16D-01 Trust test= 6.16D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.44184354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 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 0.000210 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.015437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595309 2.560100 2 9 0 -3.572668 -1.272250 1.666719 3 9 0 -6.950208 -1.307324 -1.571065 4 8 0 -0.926173 0.488279 -1.189495 5 7 0 -2.337239 2.045235 0.855954 6 7 0 1.552295 -0.731094 0.280559 7 7 0 -2.056176 2.825215 -0.211361 8 7 0 -3.813777 3.660746 0.926637 9 7 0 8.536328 1.812229 -1.368953 10 6 0 -1.598768 -0.113593 -0.111401 11 6 0 -0.842051 -1.436834 0.230536 12 6 0 -1.565809 0.843145 1.104091 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675955 -2.318605 -1.010133 15 6 0 0.497080 -1.198522 0.876672 16 6 0 -3.964459 -0.998944 0.401765 17 6 0 -3.519977 -0.193058 -1.784362 18 6 0 2.634596 -0.650798 1.128937 19 6 0 -5.275869 -1.299029 0.071130 20 6 0 -4.827798 -0.476999 -2.166569 21 6 0 -3.386769 2.555520 1.518528 22 6 0 2.388950 -1.078356 2.411135 23 6 0 -5.685241 -1.026164 -1.225820 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971890 3.777372 -0.126814 26 6 0 5.071616 -0.109717 1.399180 27 6 0 3.974860 0.359460 -0.700553 28 6 0 6.261755 0.388684 0.895829 29 6 0 5.160096 0.859931 -1.215730 30 6 0 6.313194 0.878184 -0.418284 31 6 0 7.538588 1.392830 -0.942202 32 1 0 -1.464043 -1.965962 0.958905 33 1 0 -0.528800 1.131600 1.293851 34 1 0 -1.974404 0.369044 1.996207 35 1 0 -0.042108 -1.822176 -1.746414 36 1 0 -1.646871 -2.529402 -1.465633 37 1 0 -0.212392 -3.269226 -0.733902 38 1 0 -1.187103 1.430076 -1.201687 39 1 0 -2.826934 0.228597 -2.503492 40 1 0 -5.949626 -1.729860 0.802070 41 1 0 -5.179905 -0.279710 -3.172796 42 1 0 -3.793317 2.101925 2.411732 43 1 0 3.058313 -1.114290 3.258708 44 1 0 -3.024257 4.579914 -0.849862 45 1 0 5.054350 -0.489735 2.415192 46 1 0 3.078591 0.343240 -1.310222 47 1 0 7.153847 0.399472 1.512836 48 1 0 5.198785 1.238051 -2.231839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610432 4.273331 6.297522 0.000000 5 N 5.076688 3.631712 6.197545 2.932419 0.000000 6 N 2.562273 5.336623 8.720844 3.129015 4.813268 7 N 5.930688 4.755644 6.548147 2.773972 1.351490 8 N 7.158669 4.994027 6.384155 4.783390 2.189758 9 N 9.352237 12.859125 15.798901 9.556358 11.101304 10 C 3.861748 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673158 2.969668 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916885 4.080606 6.379936 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481545 17 C 6.260155 3.616268 3.612973 2.746981 3.657881 18 C 2.537916 6.261433 9.979455 4.399057 5.662354 19 C 6.538940 2.333991 2.345268 4.868624 4.520575 20 C 7.406454 4.111189 2.355565 4.136317 4.658348 21 C 5.961516 3.835145 6.096331 4.202547 1.341979 22 C 1.712090 6.011044 10.155305 5.138961 5.874714 23 C 7.499630 3.590307 1.341039 4.994356 4.997639 24 C 3.978994 7.641532 11.139098 5.197337 6.619284 25 C 7.073822 5.392251 6.615664 4.016513 2.090195 26 C 4.702538 8.726208 12.441096 6.559902 7.734987 27 C 4.976473 8.076611 11.085715 4.927046 6.716185 28 C 6.077493 10.003442 13.546881 7.484972 8.757193 29 C 6.293999 9.440121 12.307832 6.097663 7.868091 30 C 6.766618 10.329660 13.491597 7.290763 8.821319 31 C 8.191202 11.720458 14.751661 8.516545 10.059371 32 H 2.768307 2.329922 6.077217 3.305787 4.106430 33 H 3.272563 3.896493 7.442484 2.595915 2.072904 34 H 3.416610 2.314489 6.347777 3.355846 2.059477 35 H 4.387102 4.941331 6.929478 2.535732 5.195846 36 H 4.784280 3.885969 5.443343 3.114812 5.176261 37 H 3.821646 4.587195 7.067395 3.851739 5.940212 38 H 5.206647 4.606652 6.390867 0.977350 2.436210 39 H 6.469808 4.494366 4.497763 2.325277 3.850436 40 H 6.940890 2.570399 2.609880 5.841366 5.225284 41 H 8.361935 5.195118 2.599135 4.755789 5.451326 42 H 5.869999 3.462482 6.119772 4.877827 2.131624 43 H 2.446471 6.821239 11.114606 6.183112 6.698343 44 H 8.006806 6.393885 7.112861 4.610724 3.131518 45 H 4.433281 8.694711 12.675493 7.051025 7.968242 46 H 4.908832 7.463996 10.167065 4.009208 6.076209 47 H 6.775795 10.857093 14.537812 8.520400 9.655089 48 H 7.117698 9.921631 12.430350 6.258095 8.183989 6 7 8 9 10 6 N 0.000000 7 N 5.090224 0.000000 8 N 6.964223 2.254399 0.000000 9 N 7.613547 10.703611 12.696923 0.000000 10 C 3.234832 2.975871 4.497713 10.392805 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562212 12 C 3.588733 2.428883 3.608840 10.445489 1.547209 13 C 4.674937 3.425756 4.407559 11.835109 1.535057 14 C 3.025091 5.385344 7.024930 10.102411 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524583 4.317598 4.691578 12.934752 2.577534 17 C 5.502847 3.704999 4.720979 12.228991 2.548756 18 C 1.377523 5.990192 7.759630 6.865595 4.443917 19 C 6.854943 5.239810 5.241085 14.231323 3.867771 20 C 6.838026 4.733851 5.264703 13.582218 3.844791 21 C 6.060425 2.199029 1.324461 12.290251 3.602469 22 C 2.315154 6.471050 7.945857 7.773982 4.816207 23 C 7.398526 5.388169 5.486581 14.502758 4.332896 24 C 2.454675 6.708610 8.609460 5.395591 5.555431 25 C 6.400036 1.323738 1.353564 11.740689 4.126174 26 C 3.744735 7.874838 9.663845 4.833288 6.839290 27 C 2.832086 6.533961 8.614471 4.833662 5.624607 28 C 4.879700 8.737878 10.593568 3.511325 7.940693 29 C 4.217400 7.546236 9.641821 3.511309 6.917335 30 C 5.073885 8.595353 10.588059 2.592014 7.979782 31 C 6.468531 9.728584 11.726559 1.163399 9.297892 32 H 3.329167 4.967446 6.097716 10.940799 2.143590 33 H 2.971085 2.732558 4.162031 9.472609 2.161034 34 H 4.073249 3.303456 3.919513 11.130254 2.194551 35 H 2.800214 5.292551 7.171689 9.324213 2.831203 36 H 4.064204 5.514766 6.981144 11.070530 2.769908 37 H 3.253516 6.388646 7.984477 10.137286 3.502508 38 H 3.791043 1.918970 4.050317 9.732375 1.934193 39 H 5.277271 3.548289 4.951696 11.529041 2.710643 40 H 7.586062 6.077393 5.799655 15.069924 4.730404 41 H 7.579705 5.307385 5.847978 13.991609 4.714263 42 H 6.414317 3.228223 2.153102 12.899521 4.011330 43 H 3.359212 7.329329 8.687068 7.745218 5.835018 44 H 7.101372 2.103291 2.150387 11.898599 4.960479 45 H 4.108443 8.273286 9.903836 5.634089 7.126650 46 H 2.452418 5.808057 7.969575 5.652280 4.850108 47 H 5.845860 9.678926 11.457239 3.494545 8.916818 48 H 4.846293 7.696485 9.852498 3.494774 7.247753 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458238 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587009 6.197632 4.757829 2.438891 23 C 5.074063 5.088470 2.797945 5.177825 6.532326 24 C 4.942240 5.582787 7.052454 5.333108 3.584987 25 C 5.643745 3.478775 4.235297 6.573621 6.148192 26 C 6.172392 6.711962 8.344807 6.612000 4.731267 27 C 5.224580 5.847197 7.072566 5.375682 4.124306 28 C 7.364726 7.843511 9.450383 7.687257 5.979219 29 C 6.587305 7.114749 8.343132 6.648673 5.509908 30 C 7.548364 8.024808 9.455165 7.708304 6.310055 31 C 8.922859 9.347701 10.754835 9.014326 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626444 43 H 4.948404 5.464104 7.199071 5.798115 3.498729 44 H 6.490804 4.461888 5.034051 7.289017 6.983628 45 H 6.359030 6.879104 8.609563 6.921995 4.861907 46 H 4.573186 5.258257 6.231625 4.612167 3.718028 47 H 8.303656 8.740500 10.432166 8.663667 6.875379 48 H 7.050532 7.552756 8.594972 6.975309 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299012 6.832941 4.530034 4.985246 22 C 6.664060 7.300778 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274902 9.174914 25 C 4.906911 4.337300 7.253846 5.578292 5.069977 26 C 9.134343 9.162824 2.510949 10.499935 10.528431 27 C 8.129770 7.592924 2.482733 9.429850 8.963017 28 C 10.331750 10.158943 3.780362 11.689537 11.537152 29 C 9.451414 8.762180 3.762700 10.734360 10.121735 30 C 10.479802 9.985237 4.273612 11.801956 11.358465 31 C 11.825689 11.203397 5.702207 13.133288 12.566735 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491909 3.634723 5.471532 5.748346 34 H 2.893779 4.122798 4.799491 4.169900 5.117261 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347140 4.128570 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023046 2.901098 4.936317 5.078000 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699276 4.790497 7.109227 4.386669 5.355543 43 H 7.582530 8.339971 2.220425 8.924874 9.593254 44 H 5.794325 4.888792 7.956042 6.362386 5.528006 45 H 9.254843 9.552139 2.745106 10.623701 10.892638 46 H 7.371358 6.637282 2.671094 8.625670 7.994818 47 H 11.260852 11.187186 4.655543 12.627798 12.564476 48 H 9.793113 8.846757 4.630079 11.020836 10.172415 21 22 23 24 25 21 C 0.000000 22 C 6.881913 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827609 2.538461 9.809946 0.000000 25 C 2.090980 7.665369 5.625304 7.948182 0.000000 26 C 8.869160 3.026385 11.110377 1.403718 9.062897 27 C 7.996285 3.776907 9.773097 1.403218 7.763287 28 C 9.908427 4.409872 12.216133 2.425840 9.888842 29 C 9.132365 4.958865 11.008124 2.426748 8.707835 30 C 10.032645 5.218557 12.175430 2.803577 9.731548 31 C 11.259239 6.623473 13.446249 4.232192 10.808378 32 H 4.945084 4.212170 4.845076 5.688502 6.036412 33 H 3.200939 3.826943 6.131360 4.664265 3.871316 34 H 2.646437 4.615841 5.108658 6.064868 4.137499 35 H 6.403969 4.873246 5.722727 4.902779 6.523930 36 H 6.147267 5.781238 4.315747 6.398498 6.582059 37 H 7.005553 4.632294 5.935099 5.352408 7.591965 38 H 3.674878 5.668586 5.125129 5.630423 3.138569 39 H 4.680239 7.284719 3.372950 7.430686 4.273571 40 H 5.044406 8.517359 2.162736 9.989480 6.329245 41 H 5.767355 9.439581 2.145524 9.847001 5.532924 42 H 1.081130 6.952310 5.157141 8.219122 3.150568 43 H 7.618058 1.080610 9.826928 2.948439 8.470741 44 H 3.136696 8.482507 6.216936 8.509200 1.081487 45 H 9.018319 2.729624 11.352690 2.165551 9.438778 46 H 7.395734 4.042899 8.870578 2.147512 7.057055 47 H 10.758864 5.069039 13.205108 3.408739 10.799501 48 H 9.461116 5.900688 11.162472 3.409931 8.811312 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522894 8.394714 33 H 5.737301 4.985660 6.842659 6.223772 7.057514 34 H 7.087456 6.531948 8.309363 7.839553 8.647153 35 H 6.243193 4.689286 7.183874 5.876926 7.031767 36 H 7.694159 6.366689 8.754318 7.608207 8.721881 37 H 6.515618 5.540898 7.612549 6.793064 7.738468 38 H 6.950326 5.295585 7.808300 6.372770 7.561267 39 H 8.816597 7.037905 9.704909 8.114774 9.397446 40 H 11.155679 10.252735 12.394145 11.584665 12.596345 41 H 11.226110 9.504223 12.161909 10.585108 11.875158 42 H 9.192586 8.547928 10.312013 9.739847 10.566365 43 H 2.918972 4.322933 4.254899 5.323122 5.299478 44 H 9.622576 8.174482 10.336530 8.997542 10.053708 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375615 3.252961 0.000000 34 H 10.008965 2.605516 1.778923 0.000000 35 H 8.273450 3.059628 4.266717 4.747886 0.000000 36 H 10.001526 2.495852 4.718873 4.526875 1.776026 37 H 9.047421 2.476030 4.855838 4.878031 1.774296 38 H 8.729628 4.034592 2.598107 3.460081 3.490685 39 H 10.546900 4.319926 4.529530 4.581902 3.540352 40 H 13.954411 4.494530 6.149403 4.651210 6.434443 41 H 13.020484 5.807068 6.601175 6.116757 5.550741 42 H 11.839077 4.907537 3.584446 2.546366 6.838151 43 H 6.633714 5.144525 4.666054 5.396519 5.930005 44 H 11.033572 6.968099 4.765887 5.189772 7.119254 45 H 4.581221 6.840283 5.920954 7.093408 6.713290 46 H 4.596591 5.578250 4.518404 6.038700 3.823357 47 H 2.676191 8.953779 7.720560 9.141091 8.206108 48 H 2.676153 8.052318 6.726593 8.371749 6.088316 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174312 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056556 4.951112 0.000000 41 H 4.523036 6.289801 4.769812 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348147 4.682228 43 H 6.816208 5.593049 6.662768 8.345204 9.357188 44 H 7.267650 8.338407 3.663386 4.659119 7.148421 45 H 8.007959 6.736538 7.464800 9.317945 11.190513 46 H 5.532288 4.920632 4.403310 6.025965 9.500959 47 H 9.741777 8.530455 8.831888 10.759929 13.294370 48 H 7.851355 7.200013 6.471295 8.093513 11.928964 41 42 43 44 45 41 H 0.000000 42 H 6.227500 0.000000 43 H 10.484704 7.616182 0.000000 44 H 5.801619 4.167719 9.289885 0.000000 45 H 11.662320 9.219432 2.255162 10.080963 0.000000 46 H 8.488816 8.010557 4.795824 7.443526 4.298394 47 H 13.211279 11.115159 4.702440 11.253988 2.452106 48 H 10.531202 10.157112 6.345174 8.983114 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711596233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1117. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 3518 2981. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 3.76D-15 for 2531 2037. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001606 -0.000001102 2 9 -0.000000017 -0.000000385 -0.000000399 3 9 -0.000000391 0.000001979 -0.000000065 4 8 -0.000000130 0.000000885 0.000000352 5 7 0.000000133 0.000000024 0.000001339 6 7 -0.000000132 -0.000000440 -0.000000680 7 7 0.000000695 0.000000538 0.000001636 8 7 0.000000732 -0.000000054 0.000002769 9 7 0.000000084 -0.000000571 0.000000069 10 6 -0.000000122 0.000000358 0.000000037 11 6 -0.000000205 0.000000007 -0.000000784 12 6 0.000000275 -0.000000492 0.000000508 13 6 -0.000000135 0.000000788 0.000000016 14 6 -0.000000464 0.000000667 -0.000001314 15 6 -0.000000066 -0.000000587 -0.000000773 16 6 -0.000000117 0.000000402 -0.000000241 17 6 -0.000000208 0.000001577 0.000000254 18 6 -0.000000047 -0.000001079 -0.000000779 19 6 -0.000000207 0.000000782 -0.000000247 20 6 -0.000000324 0.000001987 0.000000160 21 6 0.000000399 -0.000000298 0.000001812 22 6 0.000000057 -0.000001729 -0.000000835 23 6 -0.000000320 0.000001567 -0.000000024 24 6 0.000000092 -0.000000936 -0.000000529 25 6 0.000000509 0.000000287 0.000002257 26 6 0.000000109 -0.000001584 -0.000000659 27 6 -0.000000049 -0.000000220 -0.000000312 28 6 0.000000112 -0.000001472 -0.000000495 29 6 0.000000008 -0.000000122 -0.000000140 30 6 0.000000070 -0.000000747 -0.000000246 31 6 0.000000149 -0.000000600 -0.000000090 32 1 -0.000000205 -0.000000322 -0.000001025 33 1 0.000000301 -0.000000640 0.000000630 34 1 0.000000243 -0.000000834 0.000000355 35 1 -0.000000507 0.000000994 -0.000001070 36 1 -0.000000555 0.000001083 -0.000001336 37 1 -0.000000609 0.000000449 -0.000001911 38 1 0.000000087 0.000000868 0.000000899 39 1 -0.000000251 0.000001873 0.000000361 40 1 -0.000000195 0.000000467 -0.000000416 41 1 -0.000000400 0.000002617 0.000000322 42 1 0.000000598 -0.000000744 0.000001459 43 1 0.000000165 -0.000002327 -0.000001012 44 1 0.000000613 0.000000983 0.000002847 45 1 0.000000155 -0.000002138 -0.000000883 46 1 -0.000000111 0.000000255 -0.000000203 47 1 0.000000214 -0.000001961 -0.000000593 48 1 -0.000000064 0.000000454 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002847 RMS 0.000000897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000045 Search for a local minimum. Step number 218 out of a maximum of 288 All quantities 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= 2.77D-11 DEPred=-1.02D-11 R=-2.73D+00 Trust test=-2.73D+00 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.05945569D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 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-0.00001 -0.00001 0.00979 D103 0.00348 0.00000 0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 0.00000 -0.00001 -0.00001 -3.13265 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14085 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 0.00001 0.00001 3.13437 D112 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.493336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595300 2.560094 2 9 0 -3.572667 -1.272262 1.666710 3 9 0 -6.950206 -1.307317 -1.571076 4 8 0 -0.926175 0.488296 -1.189488 5 7 0 -2.337248 2.045228 0.855973 6 7 0 1.552299 -0.731095 0.280552 7 7 0 -2.056193 2.825216 -0.211338 8 7 0 -3.813791 3.660734 0.926675 9 7 0 8.536342 1.812197 -1.368962 10 6 0 -1.598768 -0.113588 -0.111400 11 6 0 -0.842048 -1.436830 0.230527 12 6 0 -1.565813 0.843140 1.104099 13 6 0 -3.049142 -0.441381 -0.492669 14 6 0 -0.675951 -2.318591 -1.010150 15 6 0 0.497082 -1.198520 0.876664 16 6 0 -3.964458 -0.998947 0.401758 17 6 0 -3.519976 -0.193042 -1.784363 18 6 0 2.634597 -0.650794 1.128933 19 6 0 -5.275868 -1.299032 0.071119 20 6 0 -4.827797 -0.476984 -2.166573 21 6 0 -3.386776 2.555506 1.518557 22 6 0 2.388947 -1.078345 2.411132 23 6 0 -5.685240 -1.026158 -1.225829 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971911 3.777368 -0.126781 26 6 0 5.071600 -0.109651 1.399202 27 6 0 3.974884 0.359389 -0.700582 28 6 0 6.261742 0.388741 0.895849 29 6 0 5.160123 0.859850 -1.215761 30 6 0 6.313202 0.878168 -0.418290 31 6 0 7.538599 1.392805 -0.942210 32 1 0 -1.464039 -1.965965 0.958892 33 1 0 -0.528805 1.131598 1.293860 34 1 0 -1.974404 0.369030 1.996213 35 1 0 -0.042105 -1.822155 -1.746426 36 1 0 -1.646865 -2.529386 -1.465651 37 1 0 -0.212385 -3.269213 -0.733926 38 1 0 -1.187110 1.430092 -1.201673 39 1 0 -2.826934 0.228620 -2.503489 40 1 0 -5.949624 -1.729870 0.802056 41 1 0 -5.179904 -0.279687 -3.172798 42 1 0 -3.793318 2.101903 2.411759 43 1 0 3.058308 -1.114280 3.258707 44 1 0 -3.024284 4.579915 -0.849824 45 1 0 5.054318 -0.489607 2.415237 46 1 0 3.078628 0.343119 -1.310270 47 1 0 7.153821 0.399581 1.512876 48 1 0 5.198828 1.237913 -2.231890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439091 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610425 4.273330 6.297522 0.000000 5 N 5.076673 3.631707 6.197541 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129020 4.813279 7 N 5.930676 4.755637 6.548136 2.773970 1.351490 8 N 7.158651 4.994020 6.384151 4.783392 2.189757 9 N 9.352238 12.859133 15.798904 9.556367 11.101333 10 C 3.861741 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673144 2.969667 6.385352 2.407404 1.449722 13 C 5.018739 2.372205 4.138974 2.420093 2.916994 14 C 3.916892 4.080606 6.379937 2.823719 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231482 1.352149 3.591915 3.738331 3.481541 17 C 6.260151 3.616268 3.612973 2.746980 3.657879 18 C 2.537916 6.261434 9.979455 4.399057 5.662357 19 C 6.538937 2.333992 2.345268 4.868624 4.520570 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961497 3.835141 6.096332 4.202549 1.341979 22 C 1.712089 6.011041 10.155304 5.138956 5.874705 23 C 7.499627 3.590308 1.341039 4.994355 4.997635 24 C 3.978994 7.641534 11.139100 5.197340 6.619294 25 C 7.073808 5.392243 6.615651 4.016513 2.090194 26 C 4.702538 8.726201 12.441093 6.559891 7.734962 27 C 4.976474 8.076626 11.085723 4.927071 6.716244 28 C 6.077493 10.003438 13.546878 7.484965 8.757178 29 C 6.294000 9.440136 12.307840 6.097685 7.868149 30 C 6.766618 10.329666 13.491600 7.290771 8.821342 31 C 8.191202 11.720464 14.751664 8.516554 10.059398 32 H 2.768308 2.329923 6.077218 3.305788 4.106429 33 H 3.272549 3.896493 7.442483 2.595912 2.072904 34 H 3.416594 2.314488 6.347778 3.355846 2.059476 35 H 4.387107 4.941331 6.929478 2.535734 5.195847 36 H 4.784286 3.885970 5.443343 3.114814 5.176260 37 H 3.821658 4.587195 7.067396 3.851741 5.940212 38 H 5.206638 4.606650 6.390864 0.977350 2.436210 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940887 2.570400 2.609880 5.841365 5.225279 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869977 3.462481 6.119780 4.877829 2.131624 43 H 2.446470 6.821235 11.114604 6.183106 6.698332 44 H 8.006793 6.393875 7.112845 4.610724 3.131517 45 H 4.433280 8.694695 12.675486 7.051003 7.968183 46 H 4.908833 7.464020 10.167078 4.009254 6.076307 47 H 6.775794 10.857084 14.537807 8.520386 9.655054 48 H 7.117699 9.921653 12.430362 6.258130 8.184076 6 7 8 9 10 6 N 0.000000 7 N 5.090237 0.000000 8 N 6.964234 2.254399 0.000000 9 N 7.613546 10.703649 12.696962 0.000000 10 C 3.234837 2.975868 4.497714 10.392813 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588742 2.428883 3.608839 10.445508 1.547208 13 C 4.674940 3.425749 4.407559 11.835115 1.535057 14 C 3.025087 5.385343 7.024931 10.102400 2.553700 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524586 4.317590 4.691574 12.934759 2.577534 17 C 5.502849 3.704990 4.720979 12.228996 2.548756 18 C 1.377523 5.990199 7.759632 6.865595 4.443917 19 C 6.854945 5.239800 5.241080 14.231329 3.867771 20 C 6.838027 4.733842 5.264703 13.582222 3.844791 21 C 6.060434 2.199030 1.324460 12.290282 3.602470 22 C 2.315154 6.471044 7.945845 7.773983 4.816202 23 C 7.398527 5.388158 5.486578 14.502763 4.332895 24 C 2.454675 6.708625 8.609472 5.395591 5.555434 25 C 6.400050 1.323738 1.353564 11.740732 4.126172 26 C 3.744737 7.874816 9.663812 4.833288 6.839280 27 C 2.832083 6.534030 8.614541 4.833662 5.624628 28 C 4.879701 8.737867 10.593548 3.511325 7.940687 29 C 4.217398 7.546306 9.641894 3.511309 6.917355 30 C 5.073885 8.595383 10.588088 2.592014 7.979790 31 C 6.468531 9.728618 11.726594 1.163399 9.297900 32 H 3.329166 4.967444 6.097714 10.940797 2.143590 33 H 2.971096 2.732559 4.162029 9.472631 2.161034 34 H 4.073254 3.303456 3.919512 11.130270 2.194551 35 H 2.800210 5.292552 7.171692 9.324202 2.831204 36 H 4.064201 5.514763 6.981145 11.070520 2.769908 37 H 3.253509 6.388646 7.984478 10.137270 3.502509 38 H 3.791052 1.918969 4.050319 9.732394 1.934193 39 H 5.277273 3.548283 4.951699 11.529046 2.710643 40 H 7.586064 6.077383 5.799649 15.069929 4.730403 41 H 7.579707 5.307376 5.847979 13.991612 4.714263 42 H 6.414323 3.228223 2.153102 12.899546 4.011332 43 H 3.359212 7.329322 8.687053 7.745221 5.835013 44 H 7.101386 2.103291 2.150387 11.898649 4.960477 45 H 4.108447 8.273229 9.903763 5.634089 7.126630 46 H 2.452413 5.808170 7.969689 5.652281 4.850145 47 H 5.845862 9.678893 11.457192 3.494545 8.916806 48 H 4.846290 7.696589 9.852609 3.494774 7.247782 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814345 4.491181 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686861 6.175455 21 C 4.906465 2.533748 3.624963 6.123704 5.439586 22 C 3.914446 4.587000 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582794 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235290 6.573621 6.148193 26 C 6.172394 6.711941 8.344800 6.612014 4.731268 27 C 5.224577 5.847240 7.072581 5.375655 4.124305 28 C 7.364727 7.843498 9.450379 7.687266 5.979220 29 C 6.587302 7.114790 8.343147 6.648648 5.509907 30 C 7.548364 8.024823 9.455170 7.708296 6.310055 31 C 8.922858 9.347718 10.754841 9.014317 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579913 34 H 2.767852 1.089768 2.829551 4.236449 3.133504 35 H 2.167193 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012734 1.093103 2.717557 38 H 3.223275 2.409256 2.733544 3.788217 3.750412 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607344 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931640 6.400641 5.626442 43 H 4.948404 5.464094 7.199067 5.798120 3.498729 44 H 6.490803 4.461887 5.034043 7.289016 6.983631 45 H 6.359036 6.879058 8.609548 6.922026 4.861910 46 H 4.573180 5.258330 6.231652 4.612118 3.718025 47 H 8.303659 8.740472 10.432156 8.663685 6.875381 48 H 7.050527 7.552817 8.594995 6.975270 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299016 6.832942 4.530033 4.985249 22 C 6.664057 7.300775 1.373746 8.017091 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806561 1.470228 9.274904 9.174916 25 C 4.906902 4.337293 7.253852 5.578281 5.069968 26 C 9.134336 9.162818 2.510949 10.499930 10.528426 27 C 8.129784 7.592937 2.482733 9.429861 8.963027 28 C 10.331746 10.158938 3.780363 11.689534 11.537148 29 C 9.451427 8.762192 3.762700 10.734371 10.121745 30 C 10.479807 9.985242 4.273612 11.801960 11.358468 31 C 11.825695 11.203402 5.702207 13.133293 12.566739 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139901 4.491908 3.634726 5.471532 5.748345 34 H 2.893780 4.122799 4.799490 4.169901 5.117262 35 H 4.547222 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011416 5.347139 4.128570 3.849932 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023044 2.901096 4.936320 5.077997 4.221679 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699279 4.790505 7.109225 4.386674 5.355552 43 H 7.582527 8.339968 2.220425 8.924872 9.593251 44 H 5.794314 4.888782 7.956050 6.362372 5.527993 45 H 9.254829 9.552126 2.745107 10.623690 10.892628 46 H 7.371380 6.637305 2.671093 8.625688 7.994835 47 H 11.260843 11.187177 4.655543 12.627791 12.564469 48 H 9.793133 8.846777 4.630079 11.020852 10.172431 21 22 23 24 25 21 C 0.000000 22 C 6.881900 0.000000 23 C 5.063881 8.855659 0.000000 24 C 7.827618 2.538461 9.809948 0.000000 25 C 2.090980 7.665361 5.625293 7.948197 0.000000 26 C 8.869129 3.026384 11.110373 1.403718 9.062870 27 C 7.996346 3.776909 9.773106 1.403218 7.763362 28 C 9.908407 4.409871 12.216130 2.425840 9.888828 29 C 9.132427 4.958867 11.008134 2.426748 8.707914 30 C 10.032668 5.218559 12.175434 2.803578 9.731581 31 C 11.259266 6.623474 13.446253 4.232192 10.808417 32 H 4.945082 4.212170 4.845077 5.688501 6.036410 33 H 3.200938 3.826934 6.131359 4.664274 3.871316 34 H 2.646437 4.615830 5.108659 6.064872 4.137498 35 H 6.403972 4.873249 5.722727 4.902776 6.523931 36 H 6.147269 5.781242 4.315748 6.398495 6.582056 37 H 7.005554 4.632303 5.935099 5.352403 7.591964 38 H 3.674879 5.668580 5.125126 5.630431 3.138569 39 H 4.680243 7.284715 3.372950 7.430687 4.273567 40 H 5.044404 8.517358 2.162736 9.989482 6.329233 41 H 5.767359 9.439579 2.145524 9.847002 5.532915 42 H 1.081130 6.952293 5.157149 8.219126 3.150568 43 H 7.618042 1.080610 9.826925 2.948441 8.470732 44 H 3.136696 8.482501 6.216921 8.509219 1.081487 45 H 9.018249 2.729621 11.352680 2.165551 9.438712 46 H 7.395835 4.042902 8.870593 2.147512 7.057176 47 H 10.758821 5.069038 13.205101 3.408739 10.799461 48 H 9.461210 5.900690 11.162486 3.409931 8.811429 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522890 8.394713 33 H 5.737276 4.985712 6.842644 6.223821 7.057531 34 H 7.087435 6.531985 8.309350 7.839589 8.647165 35 H 6.243207 4.689256 7.183883 5.876898 7.031758 36 H 7.694172 6.366664 8.754326 7.608183 8.721873 37 H 6.515641 5.540856 7.612564 6.793024 7.738456 38 H 6.950310 5.295628 7.808291 6.372812 7.561282 39 H 8.816591 7.037919 9.704905 8.114787 9.397450 40 H 11.155675 10.252745 12.394143 11.584676 12.596349 41 H 11.226106 9.504231 12.161906 10.585117 11.875161 42 H 9.192552 8.547981 10.311990 9.739902 10.566383 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622552 8.174562 10.336518 8.997628 10.053746 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375634 3.252962 0.000000 34 H 10.008980 2.605515 1.778923 0.000000 35 H 8.273440 3.059628 4.266717 4.747886 0.000000 36 H 10.001517 2.495852 4.718874 4.526875 1.776025 37 H 9.047406 2.476030 4.855840 4.878030 1.774296 38 H 8.729645 4.034592 2.598105 3.460080 3.490688 39 H 10.546904 4.319927 4.529529 4.581903 3.540353 40 H 13.954416 4.494531 6.149402 4.651211 6.434443 41 H 13.020487 5.807069 6.601173 6.116759 5.550741 42 H 11.839099 4.907537 3.584443 2.546365 6.838153 43 H 6.633717 5.144526 4.666045 5.396508 5.930009 44 H 11.033617 6.968096 4.765888 5.189771 7.119255 45 H 4.581220 6.840290 5.920900 7.093362 6.713319 46 H 4.596591 5.578243 4.518492 6.038761 3.823300 47 H 2.676191 8.953782 7.720528 9.141063 8.206126 48 H 2.676153 8.052312 6.726663 8.371802 6.088273 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929042 6.135530 6.056553 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410181 7.181038 4.505613 5.348155 4.682231 43 H 6.816212 5.593058 6.662762 8.345200 9.357186 44 H 7.267646 8.338406 3.663386 4.659112 7.148406 45 H 8.007987 6.736588 7.464764 9.317932 11.190503 46 H 5.532244 4.920558 4.403388 6.025989 9.500976 47 H 9.741794 8.530485 8.831865 10.759920 13.294363 48 H 7.851317 7.199952 6.471358 8.093534 11.928979 41 42 43 44 45 41 H 0.000000 42 H 6.227510 0.000000 43 H 10.484701 7.616163 0.000000 44 H 5.801606 4.167719 9.289877 0.000000 45 H 11.662312 9.219360 2.255153 10.080898 0.000000 46 H 8.488831 8.010647 4.795830 7.443654 4.298394 47 H 13.211272 11.115113 4.702438 11.253949 2.452105 48 H 10.531215 10.157197 6.345180 8.983243 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710775966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2403 913. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2550 2047. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000020 -0.000001547 -0.000000995 2 9 -0.000000059 -0.000000409 -0.000000419 3 9 -0.000000389 0.000001971 -0.000000070 4 8 0.000000012 0.000000740 0.000000269 5 7 0.000000676 -0.000000299 0.000001403 6 7 -0.000000084 -0.000000361 -0.000000606 7 7 0.000000051 0.000000339 0.000001896 8 7 0.000000555 0.000000173 0.000002052 9 7 0.000000153 -0.000000516 0.000000045 10 6 0.000000039 0.000000250 0.000000046 11 6 -0.000000232 -0.000000008 -0.000000806 12 6 0.000000191 -0.000000275 0.000000676 13 6 -0.000000148 0.000000713 0.000000004 14 6 -0.000000512 0.000000702 -0.000001316 15 6 -0.000000146 -0.000000553 -0.000000846 16 6 -0.000000138 0.000000373 -0.000000181 17 6 -0.000000267 0.000001548 0.000000151 18 6 0.000000050 -0.000001017 -0.000000655 19 6 -0.000000216 0.000000774 -0.000000231 20 6 -0.000000321 0.000001986 0.000000201 21 6 0.000000697 -0.000000376 0.000001686 22 6 0.000000090 -0.000001775 -0.000001040 23 6 -0.000000296 0.000001599 -0.000000057 24 6 -0.000000041 -0.000000980 -0.000000589 25 6 0.000000624 0.000000835 0.000002581 26 6 0.000000133 -0.000001582 -0.000000675 27 6 -0.000000023 -0.000000214 -0.000000262 28 6 0.000000168 -0.000001489 -0.000000543 29 6 -0.000000024 -0.000000091 -0.000000102 30 6 0.000000080 -0.000000734 -0.000000232 31 6 0.000000031 -0.000000674 -0.000000056 32 1 -0.000000239 -0.000000316 -0.000001034 33 1 0.000000291 -0.000000673 0.000000648 34 1 0.000000265 -0.000000827 0.000000360 35 1 -0.000000465 0.000001013 -0.000001132 36 1 -0.000000580 0.000001103 -0.000001324 37 1 -0.000000596 0.000000456 -0.000001900 38 1 0.000000060 0.000000877 0.000000852 39 1 -0.000000251 0.000001859 0.000000378 40 1 -0.000000207 0.000000465 -0.000000413 41 1 -0.000000402 0.000002612 0.000000338 42 1 0.000000536 -0.000000835 0.000001628 43 1 0.000000153 -0.000002341 -0.000001041 44 1 0.000000592 0.000000923 0.000002900 45 1 0.000000174 -0.000002190 -0.000000883 46 1 -0.000000099 0.000000284 -0.000000191 47 1 0.000000195 -0.000001986 -0.000000609 48 1 -0.000000065 0.000000476 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002900 RMS 0.000000899 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 0.000000050 Search for a local minimum. Step number 219 out of a maximum of 288 All quantities 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= -3.23D-11 DEPred=-1.49D-11 R= 2.16D+00 Trust test= 2.16D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-3.68854503D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 -0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 -0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00001 -0.00001 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00001 -0.00001 3.13416 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 -0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98616 -0.00000 0.00000 -0.00000 -0.00000 -0.98617 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D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.600277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595309 2.560101 2 9 0 -3.572669 -1.272250 1.666719 3 9 0 -6.950208 -1.307324 -1.571066 4 8 0 -0.926173 0.488279 -1.189495 5 7 0 -2.337239 2.045235 0.855954 6 7 0 1.552295 -0.731093 0.280559 7 7 0 -2.056175 2.825216 -0.211360 8 7 0 -3.813778 3.660746 0.926636 9 7 0 8.536327 1.812230 -1.368953 10 6 0 -1.598768 -0.113593 -0.111401 11 6 0 -0.842051 -1.436834 0.230537 12 6 0 -1.565810 0.843145 1.104091 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675955 -2.318605 -1.010132 15 6 0 0.497080 -1.198522 0.876672 16 6 0 -3.964460 -0.998944 0.401765 17 6 0 -3.519976 -0.193058 -1.784362 18 6 0 2.634596 -0.650798 1.128937 19 6 0 -5.275869 -1.299029 0.071129 20 6 0 -4.827798 -0.477000 -2.166569 21 6 0 -3.386770 2.555520 1.518527 22 6 0 2.388951 -1.078356 2.411135 23 6 0 -5.685241 -1.026164 -1.225821 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971889 3.777373 -0.126814 26 6 0 5.071616 -0.109718 1.399180 27 6 0 3.974859 0.359462 -0.700553 28 6 0 6.261755 0.388683 0.895828 29 6 0 5.160095 0.859932 -1.215729 30 6 0 6.313193 0.878185 -0.418284 31 6 0 7.538587 1.392830 -0.942203 32 1 0 -1.464043 -1.965962 0.958906 33 1 0 -0.528801 1.131600 1.293852 34 1 0 -1.974405 0.369044 1.996208 35 1 0 -0.042109 -1.822177 -1.746413 36 1 0 -1.646871 -2.529402 -1.465632 37 1 0 -0.212392 -3.269226 -0.733901 38 1 0 -1.187103 1.430076 -1.201687 39 1 0 -2.826933 0.228597 -2.503492 40 1 0 -5.949626 -1.729861 0.802070 41 1 0 -5.179905 -0.279710 -3.172796 42 1 0 -3.793319 2.101924 2.411730 43 1 0 3.058313 -1.114290 3.258708 44 1 0 -3.024255 4.579915 -0.849862 45 1 0 5.054351 -0.489737 2.415191 46 1 0 3.078590 0.343243 -1.310221 47 1 0 7.153848 0.399470 1.512835 48 1 0 5.198784 1.238053 -2.231838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610432 4.273331 6.297522 0.000000 5 N 5.076689 3.631713 6.197545 2.932419 0.000000 6 N 2.562273 5.336623 8.720844 3.129014 4.813268 7 N 5.930688 4.755645 6.548148 2.773972 1.351490 8 N 7.158670 4.994027 6.384155 4.783390 2.189758 9 N 9.352237 12.859125 15.798900 9.556357 11.101304 10 C 3.861749 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673159 2.969668 6.385353 2.407405 1.449722 13 C 5.018745 2.372205 4.138974 2.420093 2.916997 14 C 3.916885 4.080605 6.379936 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307639 16 C 5.231487 1.352149 3.591915 3.738332 3.481546 17 C 6.260156 3.616268 3.612973 2.746981 3.657881 18 C 2.537916 6.261433 9.979455 4.399057 5.662354 19 C 6.538941 2.333991 2.345268 4.868624 4.520576 20 C 7.406455 4.111189 2.355565 4.136317 4.658348 21 C 5.961517 3.835146 6.096330 4.202547 1.341979 22 C 1.712090 6.011044 10.155306 5.138961 5.874715 23 C 7.499631 3.590307 1.341039 4.994356 4.997640 24 C 3.978994 7.641532 11.139098 5.197336 6.619284 25 C 7.073823 5.392253 6.615666 4.016513 2.090195 26 C 4.702538 8.726208 12.441096 6.559902 7.734988 27 C 4.976473 8.076611 11.085715 4.927046 6.716184 28 C 6.077493 10.003442 13.546880 7.484972 8.757194 29 C 6.293999 9.440121 12.307831 6.097662 7.868090 30 C 6.766618 10.329660 13.491596 7.290763 8.821319 31 C 8.191202 11.720458 14.751661 8.516544 10.059370 32 H 2.768307 2.329922 6.077217 3.305787 4.106431 33 H 3.272564 3.896493 7.442484 2.595915 2.072904 34 H 3.416612 2.314488 6.347777 3.355846 2.059477 35 H 4.387102 4.941330 6.929477 2.535731 5.195846 36 H 4.784280 3.885968 5.443342 3.114812 5.176261 37 H 3.821645 4.587194 7.067395 3.851739 5.940212 38 H 5.206647 4.606652 6.390867 0.977350 2.436211 39 H 6.469808 4.494366 4.497763 2.325277 3.850436 40 H 6.940890 2.570399 2.609880 5.841366 5.225285 41 H 8.361935 5.195118 2.599135 4.755789 5.451326 42 H 5.870000 3.462482 6.119770 4.877827 2.131624 43 H 2.446471 6.821239 11.114607 6.183112 6.698344 44 H 8.006807 6.393886 7.112864 4.610725 3.131518 45 H 4.433281 8.694712 12.675494 7.051025 7.968244 46 H 4.908832 7.463996 10.167064 4.009206 6.076207 47 H 6.775795 10.857094 14.537812 8.520400 9.655090 48 H 7.117698 9.921631 12.430349 6.258094 8.183987 6 7 8 9 10 6 N 0.000000 7 N 5.090223 0.000000 8 N 6.964223 2.254399 0.000000 9 N 7.613547 10.703610 12.696922 0.000000 10 C 3.234831 2.975871 4.497713 10.392804 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562212 12 C 3.588734 2.428883 3.608840 10.445489 1.547209 13 C 4.674937 3.425757 4.407559 11.835108 1.535057 14 C 3.025091 5.385344 7.024930 10.102410 2.553699 15 C 1.298968 4.888086 6.496036 8.873385 2.558503 16 C 5.524583 4.317600 4.691578 12.934752 2.577534 17 C 5.502846 3.705000 4.720978 12.228990 2.548756 18 C 1.377523 5.990192 7.759630 6.865595 4.443917 19 C 6.854943 5.239812 5.241085 14.231323 3.867771 20 C 6.838025 4.733853 5.264703 13.582217 3.844791 21 C 6.060425 2.199029 1.324461 12.290251 3.602469 22 C 2.315154 6.471050 7.945858 7.773982 4.816207 23 C 7.398525 5.388170 5.486581 14.502758 4.332896 24 C 2.454675 6.708609 8.609460 5.395591 5.555431 25 C 6.400036 1.323738 1.353564 11.740687 4.126174 26 C 3.744735 7.874838 9.663846 4.833288 6.839290 27 C 2.832086 6.533959 8.614470 4.833662 5.624607 28 C 4.879700 8.737878 10.593569 3.511325 7.940693 29 C 4.217400 7.546234 9.641820 3.511309 6.917335 30 C 5.073885 8.595352 10.588059 2.592014 7.979782 31 C 6.468531 9.728582 11.726559 1.163399 9.297892 32 H 3.329167 4.967446 6.097716 10.940799 2.143590 33 H 2.971085 2.732557 4.162031 9.472610 2.161034 34 H 4.073249 3.303456 3.919513 11.130255 2.194551 35 H 2.800215 5.292552 7.171689 9.324213 2.831203 36 H 4.064204 5.514767 6.981143 11.070530 2.769907 37 H 3.253516 6.388646 7.984477 10.137286 3.502508 38 H 3.791043 1.918971 4.050317 9.732374 1.934194 39 H 5.277271 3.548290 4.951695 11.529040 2.710643 40 H 7.586062 6.077395 5.799656 15.069924 4.730404 41 H 7.579705 5.307387 5.847978 13.991608 4.714264 42 H 6.414317 3.228223 2.153102 12.899522 4.011329 43 H 3.359212 7.329329 8.687069 7.745218 5.835018 44 H 7.101371 2.103291 2.150387 11.898596 4.960479 45 H 4.108443 8.273286 9.903839 5.634089 7.126650 46 H 2.452418 5.808054 7.969572 5.652280 4.850107 47 H 5.845860 9.678926 11.457241 3.494545 8.916819 48 H 4.846294 7.696482 9.852496 3.494774 7.247752 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438822 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587010 6.197632 4.757829 2.438891 23 C 5.074063 5.088470 2.797945 5.177825 6.532326 24 C 4.942240 5.582788 7.052454 5.333108 3.584987 25 C 5.643745 3.478775 4.235298 6.573622 6.148191 26 C 6.172392 6.711963 8.344807 6.612000 4.731267 27 C 5.224580 5.847196 7.072565 5.375682 4.124306 28 C 7.364725 7.843512 9.450383 7.687256 5.979219 29 C 6.587305 7.114749 8.343131 6.648673 5.509908 30 C 7.548364 8.024808 9.455165 7.708304 6.310055 31 C 8.922859 9.347701 10.754834 9.014326 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579910 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703355 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733547 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147799 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873368 3.931634 6.400639 5.626444 43 H 4.948404 5.464105 7.199071 5.798115 3.498729 44 H 6.490804 4.461888 5.034052 7.289017 6.983628 45 H 6.359030 6.879105 8.609564 6.921995 4.861907 46 H 4.573186 5.258256 6.231625 4.612168 3.718028 47 H 8.303656 8.740501 10.432166 8.663666 6.875379 48 H 7.050532 7.552755 8.594971 6.975309 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299012 6.832942 4.530034 4.985246 22 C 6.664060 7.300779 1.373746 8.017093 8.567291 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274902 9.174914 25 C 4.906913 4.337301 7.253846 5.578294 5.069979 26 C 9.134343 9.162824 2.510949 10.499935 10.528431 27 C 8.129770 7.592923 2.482733 9.429850 8.963016 28 C 10.331750 10.158942 3.780362 11.689537 11.537152 29 C 9.451413 8.762179 3.762700 10.734360 10.121734 30 C 10.479802 9.985237 4.273612 11.801956 11.358465 31 C 11.825689 11.203397 5.702207 13.133288 12.566735 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491910 3.634724 5.471532 5.748346 34 H 2.893779 4.122797 4.799492 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011414 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023047 2.901099 4.936317 5.078000 4.221682 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699275 4.790496 7.109228 4.386667 5.355541 43 H 7.582531 8.339972 2.220425 8.924875 9.593255 44 H 5.794327 4.888793 7.956041 6.362388 5.528008 45 H 9.254843 9.552139 2.745106 10.623702 10.892638 46 H 7.371357 6.637281 2.671094 8.625669 7.994817 47 H 11.260853 11.187186 4.655543 12.627798 12.564476 48 H 9.793113 8.846756 4.630079 11.020835 10.172414 21 22 23 24 25 21 C 0.000000 22 C 6.881915 0.000000 23 C 5.063880 8.855662 0.000000 24 C 7.827610 2.538461 9.809946 0.000000 25 C 2.090980 7.665369 5.625306 7.948181 0.000000 26 C 8.869161 3.026385 11.110377 1.403718 9.062897 27 C 7.996285 3.776907 9.773096 1.403218 7.763285 28 C 9.908429 4.409872 12.216133 2.425840 9.888842 29 C 9.132364 4.958865 11.008124 2.426748 8.707833 30 C 10.032645 5.218557 12.175430 2.803577 9.731546 31 C 11.259239 6.623473 13.446249 4.232192 10.808376 32 H 4.945083 4.212170 4.845076 5.688502 6.036413 33 H 3.200940 3.826944 6.131360 4.664265 3.871316 34 H 2.646438 4.615842 5.108657 6.064869 4.137499 35 H 6.403969 4.873245 5.722726 4.902779 6.523930 36 H 6.147266 5.781237 4.315747 6.398497 6.582060 37 H 7.005553 4.632294 5.935098 5.352408 7.591965 38 H 3.674877 5.668586 5.125129 5.630423 3.138569 39 H 4.680238 7.284719 3.372950 7.430685 4.273572 40 H 5.044406 8.517360 2.162736 9.989480 6.329247 41 H 5.767354 9.439581 2.145524 9.847001 5.532925 42 H 1.081130 6.952312 5.157139 8.219123 3.150568 43 H 7.618060 1.080610 9.826928 2.948439 8.470742 44 H 3.136696 8.482507 6.216938 8.509199 1.081487 45 H 9.018321 2.729624 11.352690 2.165551 9.438779 46 H 7.395732 4.042899 8.870577 2.147512 7.057052 47 H 10.758866 5.069039 13.205108 3.408739 10.799501 48 H 9.461115 5.900687 11.162471 3.409931 8.811309 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522894 8.394714 33 H 5.737302 4.985659 6.842660 6.223772 7.057515 34 H 7.087458 6.531948 8.309365 7.839554 8.647154 35 H 6.243192 4.689286 7.183873 5.876926 7.031767 36 H 7.694159 6.366689 8.754317 7.608208 8.721881 37 H 6.515617 5.540899 7.612548 6.793064 7.738468 38 H 6.950326 5.295583 7.808300 6.372769 7.561266 39 H 8.816597 7.037905 9.704909 8.114773 9.397445 40 H 11.155679 10.252734 12.394146 11.584665 12.596345 41 H 11.226110 9.504222 12.161909 10.585108 11.875157 42 H 9.192589 8.547928 10.312015 9.739848 10.566367 43 H 2.918972 4.322933 4.254899 5.323122 5.299478 44 H 9.622576 8.174480 10.336529 8.997540 10.053706 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375615 3.252961 0.000000 34 H 10.008966 2.605516 1.778922 0.000000 35 H 8.273450 3.059628 4.266717 4.747886 0.000000 36 H 10.001526 2.495852 4.718873 4.526875 1.776026 37 H 9.047421 2.476030 4.855838 4.878031 1.774296 38 H 8.729627 4.034592 2.598108 3.460081 3.490685 39 H 10.546899 4.319926 4.529531 4.581902 3.540352 40 H 13.954411 4.494530 6.149403 4.651210 6.434442 41 H 13.020483 5.807068 6.601175 6.116757 5.550741 42 H 11.839078 4.907537 3.584447 2.546367 6.838150 43 H 6.633714 5.144525 4.666055 5.396521 5.930005 44 H 11.033570 6.968099 4.765887 5.189772 7.119254 45 H 4.581221 6.840283 5.920956 7.093410 6.713289 46 H 4.596591 5.578251 4.518403 6.038699 3.823358 47 H 2.676191 8.953779 7.720561 9.141092 8.206108 48 H 2.676153 8.052318 6.726593 8.371749 6.088317 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174312 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056556 4.951112 0.000000 41 H 4.523036 6.289801 4.769812 2.498563 4.300578 42 H 6.410176 7.181037 4.505610 5.348146 4.682227 43 H 6.816208 5.593049 6.662768 8.345204 9.357188 44 H 7.267651 8.338407 3.663386 4.659120 7.148423 45 H 8.007958 6.736537 7.464800 9.317945 11.190513 46 H 5.532288 4.920634 4.403307 6.025964 9.500959 47 H 9.741776 8.530454 8.831888 10.759929 13.294370 48 H 7.851355 7.200014 6.471293 8.093512 11.928963 41 42 43 44 45 41 H 0.000000 42 H 6.227498 0.000000 43 H 10.484704 7.616185 0.000000 44 H 5.801621 4.167719 9.289885 0.000000 45 H 11.662320 9.219435 2.255162 10.080963 0.000000 46 H 8.488815 8.010556 4.795824 7.443523 4.298394 47 H 13.211279 11.115162 4.702441 11.253987 2.452106 48 H 10.531201 10.157111 6.345174 8.983110 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711345449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000001 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2220. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2401 757. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000039 -0.000001608 -0.000001118 2 9 -0.000000020 -0.000000385 -0.000000387 3 9 -0.000000385 0.000001982 -0.000000062 4 8 -0.000000168 0.000000908 0.000000365 5 7 0.000000079 0.000000066 0.000001300 6 7 -0.000000119 -0.000000440 -0.000000689 7 7 0.000000775 0.000000544 0.000001610 8 7 0.000000736 -0.000000071 0.000002845 9 7 0.000000085 -0.000000572 0.000000067 10 6 -0.000000141 0.000000380 0.000000043 11 6 -0.000000194 0.000000003 -0.000000786 12 6 0.000000280 -0.000000505 0.000000484 13 6 -0.000000121 0.000000805 0.000000010 14 6 -0.000000457 0.000000658 -0.000001314 15 6 -0.000000069 -0.000000608 -0.000000753 16 6 -0.000000124 0.000000400 -0.000000246 17 6 -0.000000207 0.000001584 0.000000260 18 6 -0.000000048 -0.000001091 -0.000000782 19 6 -0.000000209 0.000000783 -0.000000250 20 6 -0.000000326 0.000001984 0.000000159 21 6 0.000000375 -0.000000286 0.000001833 22 6 0.000000056 -0.000001719 -0.000000824 23 6 -0.000000320 0.000001564 -0.000000024 24 6 0.000000100 -0.000000931 -0.000000522 25 6 0.000000499 0.000000210 0.000002235 26 6 0.000000099 -0.000001587 -0.000000659 27 6 -0.000000050 -0.000000221 -0.000000310 28 6 0.000000107 -0.000001473 -0.000000485 29 6 0.000000005 -0.000000125 -0.000000146 30 6 0.000000076 -0.000000744 -0.000000252 31 6 0.000000149 -0.000000597 -0.000000088 32 1 -0.000000197 -0.000000322 -0.000001026 33 1 0.000000300 -0.000000634 0.000000627 34 1 0.000000243 -0.000000836 0.000000355 35 1 -0.000000511 0.000000992 -0.000001063 36 1 -0.000000552 0.000001080 -0.000001337 37 1 -0.000000611 0.000000448 -0.000001913 38 1 0.000000092 0.000000860 0.000000912 39 1 -0.000000247 0.000001877 0.000000356 40 1 -0.000000193 0.000000467 -0.000000417 41 1 -0.000000398 0.000002617 0.000000323 42 1 0.000000601 -0.000000734 0.000001445 43 1 0.000000162 -0.000002324 -0.000001013 44 1 0.000000614 0.000000989 0.000002840 45 1 0.000000154 -0.000002133 -0.000000885 46 1 -0.000000111 0.000000253 -0.000000205 47 1 0.000000216 -0.000001960 -0.000000592 48 1 -0.000000065 0.000000453 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002845 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000056 Search for a local minimum. Step number 220 out of a maximum of 288 All quantities 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= 5.46D-11 DEPred=-1.60D-11 R=-3.41D+00 Trust test=-3.41D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-4.52317675D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -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 0.000299 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.033165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595298 2.560094 2 9 0 -3.572667 -1.272264 1.666709 3 9 0 -6.950206 -1.307316 -1.571078 4 8 0 -0.926176 0.488299 -1.189487 5 7 0 -2.337250 2.045228 0.855976 6 7 0 1.552300 -0.731095 0.280551 7 7 0 -2.056195 2.825216 -0.211335 8 7 0 -3.813794 3.660732 0.926680 9 7 0 8.536344 1.812193 -1.368964 10 6 0 -1.598769 -0.113587 -0.111400 11 6 0 -0.842048 -1.436829 0.230525 12 6 0 -1.565814 0.843139 1.104100 13 6 0 -3.049142 -0.441380 -0.492669 14 6 0 -0.675950 -2.318589 -1.010152 15 6 0 0.497083 -1.198520 0.876663 16 6 0 -3.964458 -0.998947 0.401757 17 6 0 -3.519976 -0.193040 -1.784363 18 6 0 2.634597 -0.650793 1.128933 19 6 0 -5.275867 -1.299032 0.071118 20 6 0 -4.827797 -0.476981 -2.166573 21 6 0 -3.386778 2.555504 1.518560 22 6 0 2.388947 -1.078344 2.411132 23 6 0 -5.685239 -1.026157 -1.225830 24 6 0 3.909278 -0.131163 0.612458 25 6 0 -2.971914 3.777367 -0.126777 26 6 0 5.071598 -0.109642 1.399205 27 6 0 3.974887 0.359379 -0.700586 28 6 0 6.261741 0.388749 0.895852 29 6 0 5.160127 0.859839 -1.215765 30 6 0 6.313204 0.878166 -0.418291 31 6 0 7.538601 1.392802 -0.942212 32 1 0 -1.464039 -1.965966 0.958890 33 1 0 -0.528806 1.131598 1.293862 34 1 0 -1.974404 0.369028 1.996213 35 1 0 -0.042104 -1.822152 -1.746428 36 1 0 -1.646865 -2.529384 -1.465654 37 1 0 -0.212384 -3.269211 -0.733930 38 1 0 -1.187111 1.430094 -1.201671 39 1 0 -2.826934 0.228623 -2.503489 40 1 0 -5.949624 -1.729872 0.802054 41 1 0 -5.179904 -0.279683 -3.172799 42 1 0 -3.793318 2.101900 2.411763 43 1 0 3.058307 -1.114279 3.258707 44 1 0 -3.024289 4.579914 -0.849819 45 1 0 5.054314 -0.489590 2.415243 46 1 0 3.078633 0.343103 -1.310277 47 1 0 7.153817 0.399596 1.512882 48 1 0 5.198834 1.237895 -2.231897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439091 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076671 3.631707 6.197540 2.932418 0.000000 6 N 2.562273 5.336627 8.720846 3.129021 4.813281 7 N 5.930674 4.755636 6.548134 2.773970 1.351490 8 N 7.158648 4.994019 6.384150 4.783392 2.189757 9 N 9.352238 12.859134 15.798905 9.556369 11.101338 10 C 3.861740 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089658 6.369626 2.393665 3.840773 12 C 3.673142 2.969667 6.385352 2.407404 1.449722 13 C 5.018739 2.372205 4.138974 2.420092 2.916994 14 C 3.916893 4.080607 6.379937 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023243 4.307640 16 C 5.231482 1.352149 3.591915 3.738331 3.481540 17 C 6.260151 3.616268 3.612973 2.746980 3.657879 18 C 2.537916 6.261435 9.979455 4.399057 5.662358 19 C 6.538937 2.333992 2.345268 4.868624 4.520570 20 C 7.406451 4.111189 2.355565 4.136316 4.658344 21 C 5.961494 3.835141 6.096331 4.202549 1.341979 22 C 1.712089 6.011041 10.155304 5.138956 5.874704 23 C 7.499627 3.590308 1.341039 4.994355 4.997635 24 C 3.978994 7.641535 11.139100 5.197341 6.619296 25 C 7.073806 5.392242 6.615649 4.016512 2.090194 26 C 4.702538 8.726201 12.441092 6.559890 7.734959 27 C 4.976474 8.076628 11.085724 4.927074 6.716252 28 C 6.077493 10.003438 13.546878 7.484964 8.757177 29 C 6.294000 9.440138 12.307841 6.097689 7.868158 30 C 6.766619 10.329667 13.491600 7.290772 8.821345 31 C 8.191202 11.720466 14.751665 8.516555 10.059402 32 H 2.768308 2.329924 6.077219 3.305788 4.106429 33 H 3.272548 3.896493 7.442483 2.595912 2.072904 34 H 3.416591 2.314489 6.347779 3.355845 2.059476 35 H 4.387108 4.941331 6.929478 2.535734 5.195847 36 H 4.784287 3.885970 5.443344 3.114815 5.176260 37 H 3.821660 4.587196 7.067396 3.851742 5.940212 38 H 5.206637 4.606649 6.390863 0.977350 2.436210 39 H 6.469802 4.494366 4.497763 2.325277 3.850435 40 H 6.940887 2.570400 2.609880 5.841365 5.225278 41 H 8.361931 5.195118 2.599135 4.755788 5.451323 42 H 5.869974 3.462481 6.119781 4.877830 2.131624 43 H 2.446470 6.821235 11.114604 6.183106 6.698331 44 H 8.006791 6.393874 7.112842 4.610724 3.131517 45 H 4.433280 8.694693 12.675485 7.051000 7.968176 46 H 4.908833 7.464024 10.167080 4.009260 6.076320 47 H 6.775794 10.857083 14.537806 8.520384 9.655049 48 H 7.117699 9.921656 12.430363 6.258135 8.184088 6 7 8 9 10 6 N 0.000000 7 N 5.090239 0.000000 8 N 6.964236 2.254400 0.000000 9 N 7.613546 10.703654 12.696967 0.000000 10 C 3.234837 2.975868 4.497714 10.392815 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588743 2.428883 3.608839 10.445511 1.547208 13 C 4.674941 3.425747 4.407558 11.835116 1.535057 14 C 3.025086 5.385343 7.024931 10.102399 2.553700 15 C 1.298968 4.888090 6.496036 8.873385 2.558503 16 C 5.524586 4.317589 4.691573 12.934760 2.577534 17 C 5.502849 3.704989 4.720979 12.228997 2.548756 18 C 1.377523 5.990200 7.759633 6.865595 4.443917 19 C 6.854946 5.239799 5.241079 14.231329 3.867771 20 C 6.838028 4.733840 5.264702 13.582222 3.844791 21 C 6.060436 2.199030 1.324460 12.290286 3.602470 22 C 2.315154 6.471043 7.945844 7.773983 4.816202 23 C 7.398528 5.388157 5.486577 14.502763 4.332895 24 C 2.454675 6.708627 8.609474 5.395591 5.555435 25 C 6.400051 1.323738 1.353565 11.740739 4.126171 26 C 3.744737 7.874813 9.663809 4.833288 6.839279 27 C 2.832083 6.534040 8.614550 4.833662 5.624631 28 C 4.879701 8.737865 10.593546 3.511325 7.940686 29 C 4.217398 7.546316 9.641904 3.511309 6.917358 30 C 5.073885 8.595387 10.588092 2.592014 7.979791 31 C 6.468531 9.728623 11.726599 1.163399 9.297902 32 H 3.329166 4.967444 6.097714 10.940797 2.143591 33 H 2.971098 2.732559 4.162029 9.472634 2.161034 34 H 4.073255 3.303456 3.919512 11.130273 2.194551 35 H 2.800209 5.292552 7.171692 9.324201 2.831204 36 H 4.064200 5.514763 6.981145 11.070518 2.769908 37 H 3.253508 6.388645 7.984478 10.137267 3.502509 38 H 3.791053 1.918968 4.050320 9.732397 1.934193 39 H 5.277274 3.548282 4.951699 11.529047 2.710643 40 H 7.586064 6.077382 5.799647 15.069930 4.730403 41 H 7.579707 5.307374 5.847979 13.991612 4.714263 42 H 6.414324 3.228223 2.153102 12.899550 4.011332 43 H 3.359212 7.329321 8.687051 7.745222 5.835012 44 H 7.101388 2.103291 2.150387 11.898656 4.960476 45 H 4.108448 8.273222 9.903753 5.634089 7.126627 46 H 2.452412 5.808186 7.969704 5.652281 4.850150 47 H 5.845862 9.678889 11.457187 3.494545 8.916805 48 H 4.846290 7.696604 9.852624 3.494774 7.247786 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069812 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814345 4.491182 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834034 5.829748 20 C 4.749061 4.804223 2.442711 4.686861 6.175455 21 C 4.906466 2.533748 3.624963 6.123704 5.439586 22 C 3.914446 4.586999 6.197628 4.757834 2.438891 23 C 5.074064 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582795 7.052457 5.333105 3.584987 25 C 5.643744 3.478774 4.235289 6.573620 6.148194 26 C 6.172394 6.711938 8.344799 6.612016 4.731268 27 C 5.224576 5.847246 7.072583 5.375651 4.124304 28 C 7.364727 7.843497 9.450378 7.687267 5.979220 29 C 6.587301 7.114796 8.343149 6.648644 5.509907 30 C 7.548364 8.024825 9.455171 7.708295 6.310055 31 C 8.922858 9.347721 10.754842 9.014315 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797432 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829551 4.236449 3.133504 35 H 2.167193 4.189389 3.538463 1.091014 2.749590 36 H 2.172195 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012734 1.093103 2.717557 38 H 3.223275 2.409256 2.733544 3.788217 3.750412 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607345 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931641 6.400642 5.626442 43 H 4.948403 5.464093 7.199066 5.798120 3.498729 44 H 6.490803 4.461887 5.034042 7.289016 6.983631 45 H 6.359036 6.879052 8.609546 6.922030 4.861910 46 H 4.573179 5.258340 6.231656 4.612111 3.718025 47 H 8.303659 8.740469 10.432155 8.663687 6.875381 48 H 7.050527 7.552825 8.594998 6.975265 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299016 6.832942 4.530033 4.985249 22 C 6.664057 7.300775 1.373746 8.017091 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806561 1.470228 9.274905 9.174916 25 C 4.906900 4.337292 7.253853 5.578279 5.069966 26 C 9.134336 9.162817 2.510949 10.499929 10.528426 27 C 8.129786 7.592938 2.482733 9.429863 8.963028 28 C 10.331746 10.158938 3.780363 11.689533 11.537148 29 C 9.451429 8.762194 3.762700 10.734373 10.121746 30 C 10.479808 9.985242 4.273612 11.801961 11.358469 31 C 11.825696 11.203403 5.702207 13.133294 12.566740 32 H 2.738179 3.859479 4.307831 3.970262 4.827056 33 H 4.139901 4.491908 3.634727 5.471532 5.748345 34 H 2.893780 4.122799 4.799490 4.169901 5.117263 35 H 4.547222 3.840708 4.099331 5.565016 4.988874 36 H 3.346745 3.011416 5.347139 4.128571 3.849932 37 H 4.530115 4.637500 4.293213 5.492592 5.581313 38 H 4.023044 2.901096 4.936320 5.077997 4.221679 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699280 4.790506 7.109224 4.386675 5.355553 43 H 7.582526 8.339967 2.220426 8.924871 9.593251 44 H 5.794313 4.888780 7.956051 6.362369 5.527991 45 H 9.254828 9.552125 2.745107 10.623689 10.892627 46 H 7.371384 6.637308 2.671093 8.625691 7.994837 47 H 11.260842 11.187176 4.655543 12.627790 12.564468 48 H 9.793136 8.846779 4.630079 11.020855 10.172433 21 22 23 24 25 21 C 0.000000 22 C 6.881898 0.000000 23 C 5.063881 8.855659 0.000000 24 C 7.827619 2.538461 9.809948 0.000000 25 C 2.090980 7.665360 5.625290 7.948200 0.000000 26 C 8.869125 3.026384 11.110372 1.403718 9.062867 27 C 7.996354 3.776909 9.773108 1.403218 7.763372 28 C 9.908405 4.409871 12.216130 2.425840 9.888826 29 C 9.132436 4.958868 11.008135 2.426748 8.707925 30 C 10.032671 5.218559 12.175434 2.803578 9.731586 31 C 11.259270 6.623474 13.446254 4.232192 10.808423 32 H 4.945082 4.212170 4.845078 5.688501 6.036409 33 H 3.200937 3.826933 6.131359 4.664275 3.871316 34 H 2.646437 4.615829 5.108659 6.064873 4.137498 35 H 6.403972 4.873250 5.722727 4.902776 6.523931 36 H 6.147269 5.781242 4.315748 6.398494 6.582056 37 H 7.005554 4.632304 5.935099 5.352402 7.591964 38 H 3.674880 5.668579 5.125126 5.630432 3.138569 39 H 4.680243 7.284715 3.372950 7.430687 4.273566 40 H 5.044403 8.517358 2.162736 9.989482 6.329231 41 H 5.767359 9.439578 2.145524 9.847002 5.532913 42 H 1.081130 6.952291 5.157149 8.219127 3.150568 43 H 7.618040 1.080610 9.826925 2.948441 8.470731 44 H 3.136696 8.482500 6.216918 8.509221 1.081487 45 H 9.018241 2.729621 11.352679 2.165551 9.438704 46 H 7.395848 4.042902 8.870596 2.147512 7.057193 47 H 10.758815 5.069038 13.205101 3.408739 10.799456 48 H 9.461223 5.900690 11.162488 3.409931 8.811446 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737273 4.985719 6.842642 6.223827 7.057534 34 H 7.087432 6.531990 8.309348 7.839594 8.647167 35 H 6.243209 4.689252 7.183884 5.876894 7.031757 36 H 7.694174 6.366661 8.754327 7.608180 8.721872 37 H 6.515644 5.540850 7.612566 6.793018 7.738454 38 H 6.950308 5.295634 7.808289 6.372818 7.561284 39 H 8.816590 7.037920 9.704904 8.114789 9.397450 40 H 11.155674 10.252747 12.394143 11.584677 12.596350 41 H 11.226105 9.504232 12.161905 10.585118 11.875161 42 H 9.192548 8.547989 10.311987 9.739910 10.566386 43 H 2.918970 4.322938 4.254899 5.323127 5.299481 44 H 9.622549 8.174574 10.336517 8.997640 10.053752 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375637 3.252963 0.000000 34 H 10.008982 2.605515 1.778923 0.000000 35 H 8.273438 3.059628 4.266718 4.747886 0.000000 36 H 10.001515 2.495852 4.718874 4.526875 1.776025 37 H 9.047404 2.476030 4.855840 4.878030 1.774296 38 H 8.729648 4.034592 2.598105 3.460080 3.490688 39 H 10.546905 4.319927 4.529528 4.581904 3.540352 40 H 13.954417 4.494531 6.149403 4.651211 6.434443 41 H 13.020487 5.807069 6.601173 6.116759 5.550741 42 H 11.839103 4.907537 3.584443 2.546365 6.838154 43 H 6.633717 5.144526 4.666043 5.396506 5.930010 44 H 11.033624 6.968096 4.765888 5.189771 7.119255 45 H 4.581220 6.840290 5.920893 7.093355 6.713323 46 H 4.596591 5.578242 4.518504 6.038769 3.823292 47 H 2.676191 8.953783 7.720524 9.141059 8.206129 48 H 2.676153 8.052311 6.726673 8.371809 6.088267 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174314 4.711905 2.413976 0.000000 40 H 4.929042 6.135530 6.056552 4.951112 0.000000 41 H 4.523037 6.289802 4.769809 2.498563 4.300578 42 H 6.410181 7.181038 4.505613 5.348156 4.682232 43 H 6.816212 5.593059 6.662761 8.345199 9.357186 44 H 7.267646 8.338406 3.663385 4.659110 7.148404 45 H 8.007991 6.736594 7.464760 9.317930 11.190502 46 H 5.532238 4.920547 4.403398 6.025992 9.500978 47 H 9.741796 8.530488 8.831863 10.759919 13.294362 48 H 7.851312 7.199944 6.471367 8.093536 11.928982 41 42 43 44 45 41 H 0.000000 42 H 6.227511 0.000000 43 H 10.484700 7.616160 0.000000 44 H 5.801603 4.167719 9.289876 0.000000 45 H 11.662311 9.219351 2.255152 10.080889 0.000000 46 H 8.488833 8.010659 4.795830 7.443672 4.298394 47 H 13.211271 11.115107 4.702438 11.253944 2.452105 48 H 10.531217 10.157208 6.345180 8.983261 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743430 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710633815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000001 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1558 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2298 1793. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001546 -0.000000985 2 9 -0.000000052 -0.000000406 -0.000000436 3 9 -0.000000395 0.000001967 -0.000000072 4 8 0.000000051 0.000000723 0.000000253 5 7 0.000000735 -0.000000336 0.000001426 6 7 -0.000000084 -0.000000359 -0.000000603 7 7 -0.000000028 0.000000328 0.000001941 8 7 0.000000557 0.000000209 0.000001974 9 7 0.000000155 -0.000000513 0.000000045 10 6 0.000000058 0.000000233 0.000000038 11 6 -0.000000243 -0.000000004 -0.000000804 12 6 0.000000180 -0.000000258 0.000000701 13 6 -0.000000163 0.000000694 0.000000013 14 6 -0.000000519 0.000000711 -0.000001315 15 6 -0.000000153 -0.000000538 -0.000000854 16 6 -0.000000130 0.000000373 -0.000000169 17 6 -0.000000269 0.000001541 0.000000140 18 6 0.000000054 -0.000001009 -0.000000646 19 6 -0.000000213 0.000000773 -0.000000229 20 6 -0.000000319 0.000001988 0.000000203 21 6 0.000000725 -0.000000406 0.000001667 22 6 0.000000090 -0.000001779 -0.000001053 23 6 -0.000000296 0.000001603 -0.000000059 24 6 -0.000000052 -0.000000986 -0.000000597 25 6 0.000000623 0.000000903 0.000002595 26 6 0.000000141 -0.000001582 -0.000000676 27 6 -0.000000021 -0.000000212 -0.000000261 28 6 0.000000174 -0.000001489 -0.000000552 29 6 -0.000000024 -0.000000088 -0.000000096 30 6 0.000000079 -0.000000736 -0.000000226 31 6 0.000000026 -0.000000678 -0.000000056 32 1 -0.000000248 -0.000000317 -0.000001031 33 1 0.000000293 -0.000000680 0.000000652 34 1 0.000000265 -0.000000826 0.000000361 35 1 -0.000000460 0.000001015 -0.000001139 36 1 -0.000000584 0.000001106 -0.000001323 37 1 -0.000000595 0.000000456 -0.000001897 38 1 0.000000057 0.000000885 0.000000838 39 1 -0.000000254 0.000001855 0.000000383 40 1 -0.000000209 0.000000465 -0.000000412 41 1 -0.000000403 0.000002611 0.000000338 42 1 0.000000530 -0.000000845 0.000001646 43 1 0.000000154 -0.000002343 -0.000001041 44 1 0.000000590 0.000000916 0.000002907 45 1 0.000000175 -0.000002195 -0.000000882 46 1 -0.000000098 0.000000287 -0.000000189 47 1 0.000000193 -0.000001989 -0.000000611 48 1 -0.000000065 0.000000479 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002907 RMS 0.000000900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000062 Search for a local minimum. Step number 221 out of a maximum of 288 All quantities 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= -3.41D-11 DEPred=-2.03D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-5.54744814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 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-3.13727 D102 0.00979 0.00000 0.00000 0.00001 0.00001 0.00980 D103 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00348 D104 -3.13266 0.00000 0.00000 0.00001 0.00001 -3.13265 D105 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D106 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D108 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13437 0.00000 0.00000 -0.00001 -0.00001 3.13437 D112 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.378692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763584 -1.595309 2.560101 2 9 0 -3.572669 -1.272249 1.666720 3 9 0 -6.950208 -1.307326 -1.571065 4 8 0 -0.926173 0.488278 -1.189495 5 7 0 -2.337238 2.045236 0.855953 6 7 0 1.552295 -0.731093 0.280560 7 7 0 -2.056173 2.825216 -0.211361 8 7 0 -3.813777 3.660747 0.926633 9 7 0 8.536326 1.812232 -1.368953 10 6 0 -1.598768 -0.113593 -0.111401 11 6 0 -0.842051 -1.436834 0.230538 12 6 0 -1.565810 0.843146 1.104091 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675956 -2.318606 -1.010131 15 6 0 0.497080 -1.198522 0.876673 16 6 0 -3.964460 -0.998944 0.401765 17 6 0 -3.519976 -0.193059 -1.784362 18 6 0 2.634596 -0.650798 1.128938 19 6 0 -5.275869 -1.299029 0.071130 20 6 0 -4.827798 -0.477001 -2.166569 21 6 0 -3.386770 2.555521 1.518524 22 6 0 2.388951 -1.078357 2.411135 23 6 0 -5.685241 -1.026165 -1.225820 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971886 3.777374 -0.126817 26 6 0 5.071617 -0.109724 1.399178 27 6 0 3.974857 0.359468 -0.700550 28 6 0 6.261756 0.388678 0.895826 29 6 0 5.160093 0.859939 -1.215727 30 6 0 6.313193 0.878186 -0.418284 31 6 0 7.538586 1.392832 -0.942203 32 1 0 -1.464044 -1.965961 0.958908 33 1 0 -0.528801 1.131600 1.293852 34 1 0 -1.974405 0.369045 1.996207 35 1 0 -0.042109 -1.822178 -1.746412 36 1 0 -1.646871 -2.529403 -1.465630 37 1 0 -0.212392 -3.269227 -0.733899 38 1 0 -1.187102 1.430075 -1.201688 39 1 0 -2.826933 0.228595 -2.503492 40 1 0 -5.949626 -1.729861 0.802071 41 1 0 -5.179905 -0.279712 -3.172796 42 1 0 -3.793320 2.101926 2.411727 43 1 0 3.058314 -1.114291 3.258708 44 1 0 -3.024251 4.579916 -0.849865 45 1 0 5.054354 -0.489748 2.415187 46 1 0 3.078586 0.343253 -1.310217 47 1 0 7.153851 0.399460 1.512831 48 1 0 5.198780 1.238065 -2.231834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439097 0.000000 3 F 8.755116 4.678916 0.000000 4 O 4.610432 4.273331 6.297522 0.000000 5 N 5.076690 3.631713 6.197546 2.932419 0.000000 6 N 2.562273 5.336622 8.720843 3.129014 4.813267 7 N 5.930689 4.755646 6.548151 2.773973 1.351490 8 N 7.158672 4.994028 6.384156 4.783389 2.189758 9 N 9.352237 12.859125 15.798900 9.556356 11.101301 10 C 3.861749 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089656 6.369625 2.393664 3.840773 12 C 3.673160 2.969668 6.385353 2.407406 1.449722 13 C 5.018745 2.372205 4.138974 2.420093 2.916998 14 C 3.916885 4.080605 6.379936 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307639 16 C 5.231487 1.352148 3.591915 3.738332 3.481547 17 C 6.260156 3.616268 3.612973 2.746981 3.657882 18 C 2.537916 6.261433 9.979454 4.399056 5.662354 19 C 6.538941 2.333991 2.345268 4.868624 4.520577 20 C 7.406455 4.111189 2.355565 4.136317 4.658348 21 C 5.961519 3.835146 6.096330 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138962 5.874716 23 C 7.499631 3.590307 1.341039 4.994356 4.997641 24 C 3.978994 7.641531 11.139098 5.197336 6.619283 25 C 7.073824 5.392254 6.615668 4.016513 2.090195 26 C 4.702538 8.726209 12.441096 6.559902 7.734991 27 C 4.976473 8.076609 11.085714 4.927043 6.716179 28 C 6.077493 10.003443 13.546881 7.484972 8.757195 29 C 6.293999 9.440119 12.307831 6.097659 7.868085 30 C 6.766618 10.329659 13.491596 7.290762 8.821317 31 C 8.191201 11.720457 14.751660 8.516543 10.059368 32 H 2.768307 2.329921 6.077217 3.305787 4.106431 33 H 3.272564 3.896492 7.442485 2.595916 2.072904 34 H 3.416613 2.314488 6.347776 3.355847 2.059477 35 H 4.387102 4.941329 6.929477 2.535731 5.195845 36 H 4.784280 3.885967 5.443342 3.114812 5.176261 37 H 3.821644 4.587194 7.067394 3.851739 5.940212 38 H 5.206648 4.606652 6.390868 0.977350 2.436211 39 H 6.469808 4.494366 4.497763 2.325277 3.850436 40 H 6.940890 2.570399 2.609880 5.841366 5.225285 41 H 8.361935 5.195118 2.599135 4.755789 5.451326 42 H 5.870003 3.462482 6.119769 4.877826 2.131624 43 H 2.446471 6.821240 11.114607 6.183112 6.698345 44 H 8.006808 6.393888 7.112867 4.610725 3.131518 45 H 4.433281 8.694713 12.675494 7.051026 7.968249 46 H 4.908832 7.463993 10.167063 4.009202 6.076199 47 H 6.775795 10.857095 14.537813 8.520401 9.655093 48 H 7.117698 9.921629 12.430348 6.258091 8.183980 6 7 8 9 10 6 N 0.000000 7 N 5.090222 0.000000 8 N 6.964222 2.254399 0.000000 9 N 7.613547 10.703606 12.696919 0.000000 10 C 3.234831 2.975871 4.497713 10.392803 0.000000 11 C 2.496691 4.453587 5.941467 10.053296 1.562212 12 C 3.588733 2.428883 3.608840 10.445488 1.547209 13 C 4.674936 3.425758 4.407560 11.835107 1.535057 14 C 3.025091 5.385344 7.024930 10.102411 2.553699 15 C 1.298968 4.888086 6.496036 8.873385 2.558503 16 C 5.524582 4.317601 4.691579 12.934751 2.577534 17 C 5.502846 3.705002 4.720978 12.228990 2.548756 18 C 1.377523 5.990191 7.759630 6.865595 4.443917 19 C 6.854942 5.239814 5.241086 14.231322 3.867771 20 C 6.838025 4.733855 5.264703 13.582216 3.844791 21 C 6.060424 2.199029 1.324461 12.290249 3.602468 22 C 2.315154 6.471050 7.945860 7.773982 4.816208 23 C 7.398525 5.388173 5.486582 14.502757 4.332896 24 C 2.454675 6.708607 8.609459 5.395591 5.555430 25 C 6.400034 1.323738 1.353564 11.740683 4.126174 26 C 3.744735 7.874840 9.663849 4.833288 6.839291 27 C 2.832086 6.533953 8.614464 4.833661 5.624605 28 C 4.879699 8.737879 10.593571 3.511325 7.940693 29 C 4.217400 7.546228 9.641814 3.511309 6.917333 30 C 5.073885 8.595349 10.588057 2.592014 7.979782 31 C 6.468531 9.728579 11.726556 1.163399 9.297891 32 H 3.329167 4.967447 6.097716 10.940799 2.143590 33 H 2.971084 2.732557 4.162031 9.472609 2.161034 34 H 4.073249 3.303456 3.919513 11.130255 2.194551 35 H 2.800215 5.292552 7.171688 9.324214 2.831203 36 H 4.064205 5.514768 6.981143 11.070531 2.769907 37 H 3.253517 6.388647 7.984477 10.137287 3.502508 38 H 3.791042 1.918971 4.050317 9.732372 1.934194 39 H 5.277270 3.548292 4.951695 11.529039 2.710643 40 H 7.586061 6.077397 5.799657 15.069923 4.730404 41 H 7.579704 5.307389 5.847978 13.991607 4.714264 42 H 6.414317 3.228223 2.153102 12.899521 4.011329 43 H 3.359212 7.329330 8.687071 7.745218 5.835018 44 H 7.101369 2.103291 2.150387 11.898591 4.960480 45 H 4.108443 8.273291 9.903845 5.634089 7.126652 46 H 2.452419 5.808044 7.969563 5.652280 4.850104 47 H 5.845859 9.678929 11.457245 3.494545 8.916820 48 H 4.846294 7.696473 9.852486 3.494774 7.247749 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814343 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438822 4.406865 2.451882 4.834032 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439586 22 C 3.914446 4.587011 6.197633 4.757828 2.438891 23 C 5.074063 5.088470 2.797945 5.177824 6.532326 24 C 4.942240 5.582788 7.052454 5.333108 3.584987 25 C 5.643745 3.478775 4.235299 6.573622 6.148191 26 C 6.172391 6.711965 8.344808 6.611998 4.731267 27 C 5.224580 5.847193 7.072564 5.375684 4.124306 28 C 7.364725 7.843513 9.450384 7.687256 5.979219 29 C 6.587305 7.114746 8.343130 6.648675 5.509908 30 C 7.548364 8.024807 9.455164 7.708304 6.310055 31 C 8.922859 9.347700 10.754834 9.014326 7.720507 32 H 1.094245 2.814696 2.635134 2.150012 2.107542 33 H 2.797429 1.092979 3.466707 4.151374 2.579910 34 H 2.767853 1.089768 2.829549 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703355 4.012732 1.093103 2.717556 38 H 3.223274 2.409257 2.733547 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147799 5.092094 3.427727 5.607343 6.468996 41 H 5.633701 5.710889 3.427738 5.396273 7.033532 42 H 5.098077 2.873368 3.931633 6.400638 5.626444 43 H 4.948404 5.464106 7.199072 5.798114 3.498729 44 H 6.490805 4.461888 5.034054 7.289018 6.983627 45 H 6.359030 6.879110 8.609565 6.921992 4.861906 46 H 4.573187 5.258250 6.231622 4.612172 3.718028 47 H 8.303656 8.740504 10.432167 8.663664 6.875379 48 H 7.050532 7.552750 8.594969 6.975313 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299011 6.832943 4.530034 4.985245 22 C 6.664060 7.300779 1.373746 8.017094 8.567291 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274902 9.174914 25 C 4.906914 4.337303 7.253845 5.578296 5.069981 26 C 9.134343 9.162825 2.510949 10.499935 10.528431 27 C 8.129768 7.592922 2.482733 9.429849 8.963015 28 C 10.331751 10.158943 3.780362 11.689537 11.537152 29 C 9.451412 8.762178 3.762700 10.734359 10.121733 30 C 10.479801 9.985236 4.273612 11.801955 11.358464 31 C 11.825688 11.203396 5.702207 13.133287 12.566734 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491910 3.634724 5.471532 5.748347 34 H 2.893778 4.122797 4.799493 4.169899 5.117260 35 H 4.547220 3.840707 4.099331 5.565015 4.988873 36 H 3.346742 3.011414 5.347139 4.128568 3.849930 37 H 4.530113 4.637498 4.293213 5.492590 5.581311 38 H 4.023047 2.901099 4.936316 5.078001 4.221682 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699274 4.790494 7.109229 4.386666 5.355539 43 H 7.582531 8.339972 2.220425 8.924875 9.593255 44 H 5.794329 4.888796 7.956040 6.362391 5.528011 45 H 9.254845 9.552140 2.745106 10.623703 10.892639 46 H 7.371355 6.637279 2.671094 8.625668 7.994815 47 H 11.260853 11.187186 4.655543 12.627799 12.564477 48 H 9.793111 8.846754 4.630079 11.020834 10.172413 21 22 23 24 25 21 C 0.000000 22 C 6.881916 0.000000 23 C 5.063880 8.855662 0.000000 24 C 7.827609 2.538461 9.809946 0.000000 25 C 2.090980 7.665370 5.625308 7.948179 0.000000 26 C 8.869165 3.026385 11.110377 1.403718 9.062899 27 C 7.996280 3.776906 9.773095 1.403218 7.763279 28 C 9.908431 4.409872 12.216133 2.425840 9.888843 29 C 9.132360 4.958865 11.008123 2.426748 8.707826 30 C 10.032644 5.218557 12.175429 2.803577 9.731543 31 C 11.259237 6.623472 13.446248 4.232192 10.808373 32 H 4.945083 4.212170 4.845076 5.688502 6.036413 33 H 3.200940 3.826945 6.131360 4.664265 3.871316 34 H 2.646438 4.615844 5.108657 6.064869 4.137500 35 H 6.403968 4.873245 5.722726 4.902779 6.523930 36 H 6.147266 5.781237 4.315746 6.398498 6.582060 37 H 7.005553 4.632293 5.935098 5.352408 7.591965 38 H 3.674877 5.668586 5.125130 5.630422 3.138569 39 H 4.680237 7.284719 3.372950 7.430685 4.273573 40 H 5.044406 8.517360 2.162736 9.989479 6.329249 41 H 5.767354 9.439582 2.145524 9.847000 5.532927 42 H 1.081130 6.952314 5.157138 8.219123 3.150568 43 H 7.618062 1.080610 9.826928 2.948439 8.470742 44 H 3.136696 8.482507 6.216941 8.509197 1.081487 45 H 9.018328 2.729625 11.352691 2.165551 9.438784 46 H 7.395724 4.042899 8.870575 2.147512 7.057042 47 H 10.758871 5.069039 13.205109 3.408739 10.799504 48 H 9.461107 5.900687 11.162469 3.409931 8.811298 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522894 8.394714 33 H 5.737304 4.985656 6.842662 6.223769 7.057514 34 H 7.087461 6.531946 8.309367 7.839551 8.647154 35 H 6.243191 4.689288 7.183872 5.876928 7.031767 36 H 7.694157 6.366691 8.754316 7.608210 8.721881 37 H 6.515615 5.540902 7.612547 6.793068 7.738469 38 H 6.950327 5.295579 7.808301 6.372765 7.561264 39 H 8.816598 7.037903 9.704909 8.114772 9.397444 40 H 11.155680 10.252733 12.394146 11.584664 12.596345 41 H 11.226110 9.504221 12.161909 10.585107 11.875157 42 H 9.192593 8.547924 10.312019 9.739844 10.566366 43 H 2.918972 4.322932 4.254899 5.323122 5.299478 44 H 9.622577 8.174472 10.336530 8.997532 10.053702 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375614 3.252960 0.000000 34 H 10.008966 2.605516 1.778922 0.000000 35 H 8.273451 3.059628 4.266717 4.747886 0.000000 36 H 10.001526 2.495851 4.718873 4.526875 1.776026 37 H 9.047422 2.476030 4.855838 4.878031 1.774296 38 H 8.729625 4.034592 2.598108 3.460082 3.490685 39 H 10.546898 4.319926 4.529531 4.581902 3.540351 40 H 13.954410 4.494529 6.149403 4.651209 6.434442 41 H 13.020482 5.807068 6.601175 6.116756 5.550740 42 H 11.839077 4.907537 3.584447 2.546367 6.838150 43 H 6.633714 5.144525 4.666056 5.396523 5.930004 44 H 11.033565 6.968100 4.765887 5.189772 7.119254 45 H 4.581221 6.840282 5.920961 7.093414 6.713286 46 H 4.596591 5.578251 4.518397 6.038695 3.823362 47 H 2.676191 8.953778 7.720564 9.141096 8.206106 48 H 2.676153 8.052319 6.726588 8.371745 6.088320 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174312 4.711904 2.413979 0.000000 40 H 4.929040 6.135528 6.056557 4.951112 0.000000 41 H 4.523036 6.289801 4.769813 2.498564 4.300578 42 H 6.410175 7.181036 4.505610 5.348145 4.682226 43 H 6.816207 5.593048 6.662769 8.345204 9.357189 44 H 7.267652 8.338408 3.663386 4.659121 7.148426 45 H 8.007956 6.736532 7.464803 9.317946 11.190514 46 H 5.532292 4.920640 4.403300 6.025962 9.500957 47 H 9.741775 8.530451 8.831889 10.759930 13.294371 48 H 7.851358 7.200019 6.471287 8.093510 11.928962 41 42 43 44 45 41 H 0.000000 42 H 6.227497 0.000000 43 H 10.484704 7.616188 0.000000 44 H 5.801624 4.167719 9.289885 0.000000 45 H 11.662321 9.219443 2.255162 10.080968 0.000000 46 H 8.488814 8.010549 4.795824 7.443511 4.298394 47 H 13.211279 11.115167 4.702441 11.253990 2.452106 48 H 10.531199 10.157105 6.345174 8.983098 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743424 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711243297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000001 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3581. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3581. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2025 888. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000044 -0.000001611 -0.000001134 2 9 -0.000000025 -0.000000387 -0.000000368 3 9 -0.000000379 0.000001985 -0.000000059 4 8 -0.000000212 0.000000932 0.000000384 5 7 0.000000016 0.000000107 0.000001264 6 7 -0.000000120 -0.000000445 -0.000000695 7 7 0.000000869 0.000000558 0.000001570 8 7 0.000000740 -0.000000101 0.000002932 9 7 0.000000084 -0.000000575 0.000000067 10 6 -0.000000163 0.000000401 0.000000051 11 6 -0.000000181 -0.000000000 -0.000000784 12 6 0.000000291 -0.000000525 0.000000453 13 6 -0.000000105 0.000000827 0.000000001 14 6 -0.000000448 0.000000648 -0.000001313 15 6 -0.000000064 -0.000000625 -0.000000743 16 6 -0.000000134 0.000000401 -0.000000260 17 6 -0.000000205 0.000001593 0.000000272 18 6 -0.000000053 -0.000001102 -0.000000792 19 6 -0.000000211 0.000000785 -0.000000254 20 6 -0.000000329 0.000001982 0.000000156 21 6 0.000000343 -0.000000259 0.000001857 22 6 0.000000056 -0.000001712 -0.000000806 23 6 -0.000000320 0.000001558 -0.000000023 24 6 0.000000112 -0.000000923 -0.000000513 25 6 0.000000490 0.000000126 0.000002214 26 6 0.000000092 -0.000001588 -0.000000659 27 6 -0.000000051 -0.000000222 -0.000000313 28 6 0.000000102 -0.000001471 -0.000000481 29 6 0.000000009 -0.000000129 -0.000000150 30 6 0.000000081 -0.000000743 -0.000000258 31 6 0.000000148 -0.000000595 -0.000000085 32 1 -0.000000186 -0.000000322 -0.000001029 33 1 0.000000299 -0.000000627 0.000000623 34 1 0.000000243 -0.000000838 0.000000353 35 1 -0.000000517 0.000000990 -0.000001055 36 1 -0.000000548 0.000001076 -0.000001339 37 1 -0.000000612 0.000000447 -0.000001916 38 1 0.000000097 0.000000850 0.000000928 39 1 -0.000000243 0.000001882 0.000000351 40 1 -0.000000191 0.000000468 -0.000000417 41 1 -0.000000396 0.000002617 0.000000323 42 1 0.000000607 -0.000000723 0.000001426 43 1 0.000000162 -0.000002322 -0.000001011 44 1 0.000000616 0.000000997 0.000002832 45 1 0.000000152 -0.000002127 -0.000000885 46 1 -0.000000112 0.000000250 -0.000000207 47 1 0.000000218 -0.000001958 -0.000000589 48 1 -0.000000065 0.000000450 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002932 RMS 0.000000899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000069 Search for a local minimum. Step number 222 out of a maximum of 288 All quantities 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= -1.64D-11 DEPred=-2.38D-11 R= 6.88D-01 Trust test= 6.88D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-6.82575558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47467 0.52533 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 3.30696 -0.00000 -0.00000 0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 -0.00000 0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 -0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 -0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 -0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04304 -0.00000 -0.00000 0.00000 -0.00000 2.04304 R39 2.04206 0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 -0.00000 0.00000 2.04371 R43 2.61725 -0.00000 -0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 0.00000 2.61893 R46 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 -0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64959 0.00000 -0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 0.00000 -0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 -0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 -0.00000 0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 -0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 -0.00000 -0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 -0.00000 0.00000 1.87413 A10 1.90443 -0.00000 -0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 -0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 -0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 -0.00000 0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 -0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 -0.00000 0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 -0.00000 0.00000 1.89921 A20 1.87172 0.00000 -0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 -0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 -0.00000 0.00000 1.89205 A23 1.87690 0.00000 -0.00000 0.00000 -0.00000 1.87690 A24 1.89632 0.00000 -0.00000 0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 -0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 0.00000 -0.00000 0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 -0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 0.00000 0.00000 -0.00000 0.00000 2.02909 A30 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 -0.00000 0.00000 -0.00000 1.89927 A34 1.89639 0.00000 -0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 -0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 -0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 0.00000 -0.00000 0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 -0.00000 0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 -0.00000 0.00000 2.04180 A41 2.15832 -0.00000 -0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 -0.00000 0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09197 -0.00000 -0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 0.00000 -0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 -0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 -0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 0.00000 0.00000 -0.00000 0.00000 2.12408 A51 2.06651 -0.00000 -0.00000 0.00000 -0.00000 2.06651 A52 2.12108 0.00000 -0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 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0.00000 2.11072 A73 2.07413 0.00000 -0.00000 -0.00000 -0.00000 2.07413 A74 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A75 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A76 2.09851 0.00000 -0.00000 -0.00000 -0.00000 2.09851 A77 2.09331 -0.00000 -0.00000 0.00000 -0.00000 2.09331 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 -0.00000 -0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 -0.00000 -0.00000 0.00000 -0.00000 2.09201 A82 2.09502 -0.00000 0.00000 -0.00000 0.00000 2.09502 A83 2.09616 0.00000 0.00000 -0.00000 0.00000 2.09616 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 -0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 -0.00000 0.00000 3.12068 D3 -0.00413 -0.00000 -0.00000 0.00000 -0.00000 -0.00413 D4 3.13416 -0.00000 0.00000 -0.00000 0.00000 3.13417 D5 -2.80321 0.00000 -0.00000 0.00000 -0.00000 -2.80321 D6 -0.72353 0.00000 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-3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 -0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 -0.00000 0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.112815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595304 2.560097 2 9 0 -3.572668 -1.272257 1.666714 3 9 0 -6.950207 -1.307320 -1.571072 4 8 0 -0.926174 0.488289 -1.189491 5 7 0 -2.337244 2.045232 0.855965 6 7 0 1.552297 -0.731094 0.280555 7 7 0 -2.056185 2.825216 -0.211348 8 7 0 -3.813786 3.660739 0.926657 9 7 0 8.536335 1.812211 -1.368959 10 6 0 -1.598768 -0.113590 -0.111400 11 6 0 -0.842050 -1.436831 0.230531 12 6 0 -1.565812 0.843142 1.104096 13 6 0 -3.049143 -0.441384 -0.492667 14 6 0 -0.675953 -2.318597 -1.010142 15 6 0 0.497081 -1.198521 0.876668 16 6 0 -3.964459 -0.998946 0.401761 17 6 0 -3.519976 -0.193049 -1.784363 18 6 0 2.634597 -0.650795 1.128935 19 6 0 -5.275868 -1.299031 0.071124 20 6 0 -4.827798 -0.476991 -2.166571 21 6 0 -3.386774 2.555512 1.518543 22 6 0 2.388949 -1.078350 2.411133 23 6 0 -5.685240 -1.026161 -1.225825 24 6 0 3.909276 -0.131163 0.612460 25 6 0 -2.971901 3.777370 -0.126796 26 6 0 5.071607 -0.109681 1.399192 27 6 0 3.974873 0.359421 -0.700569 28 6 0 6.261748 0.388715 0.895840 29 6 0 5.160111 0.859886 -1.215747 30 6 0 6.313198 0.878175 -0.418288 31 6 0 7.538594 1.392816 -0.942207 32 1 0 -1.464041 -1.965964 0.958898 33 1 0 -0.528803 1.131599 1.293857 34 1 0 -1.974405 0.369036 1.996211 35 1 0 -0.042107 -1.822165 -1.746420 36 1 0 -1.646868 -2.529393 -1.465642 37 1 0 -0.212388 -3.269219 -0.733915 38 1 0 -1.187106 1.430085 -1.201679 39 1 0 -2.826933 0.228610 -2.503490 40 1 0 -5.949625 -1.729866 0.802062 41 1 0 -5.179904 -0.279697 -3.172797 42 1 0 -3.793319 2.101912 2.411746 43 1 0 3.058311 -1.114285 3.258708 44 1 0 -3.024271 4.579915 -0.849841 45 1 0 5.054333 -0.489665 2.415217 46 1 0 3.078611 0.343174 -1.310248 47 1 0 7.153833 0.399531 1.512858 48 1 0 5.198808 1.237975 -2.231867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610428 4.273331 6.297522 0.000000 5 N 5.076680 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336625 8.720845 3.129018 4.813274 7 N 5.930681 4.755641 6.548142 2.773971 1.351490 8 N 7.158659 4.994024 6.384152 4.783390 2.189757 9 N 9.352237 12.859130 15.798902 9.556363 11.101320 10 C 3.861745 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673150 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916889 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231484 1.352149 3.591915 3.738331 3.481543 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261434 9.979455 4.399057 5.662356 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961506 3.835143 6.096331 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138959 5.874709 23 C 7.499629 3.590307 1.341039 4.994355 4.997637 24 C 3.978994 7.641534 11.139099 5.197338 6.619290 25 C 7.073814 5.392247 6.615658 4.016513 2.090195 26 C 4.702538 8.726205 12.441094 6.559896 7.734974 27 C 4.976473 8.076619 11.085719 4.927060 6.716217 28 C 6.077493 10.003440 13.546879 7.484968 8.757186 29 C 6.293999 9.440129 12.307836 6.097675 7.868123 30 C 6.766618 10.329663 13.491598 7.290767 8.821332 31 C 8.191202 11.720462 14.751662 8.516550 10.059386 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272556 3.896493 7.442484 2.595914 2.072904 34 H 3.416602 2.314489 6.347778 3.355846 2.059476 35 H 4.387105 4.941330 6.929478 2.535733 5.195846 36 H 4.784284 3.885969 5.443343 3.114813 5.176260 37 H 3.821652 4.587195 7.067395 3.851740 5.940212 38 H 5.206642 4.606651 6.390865 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869988 3.462482 6.119775 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183109 6.698337 44 H 8.006799 6.393880 7.112853 4.610724 3.131517 45 H 4.433281 8.694703 12.675490 7.051013 7.968211 46 H 4.908832 7.464009 10.167072 4.009233 6.076262 47 H 6.775795 10.857089 14.537809 8.520392 9.655070 48 H 7.117699 9.921643 12.430356 6.258114 8.184037 6 7 8 9 10 6 N 0.000000 7 N 5.090231 0.000000 8 N 6.964229 2.254399 0.000000 9 N 7.613546 10.703631 12.696945 0.000000 10 C 3.234834 2.975869 4.497714 10.392809 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588738 2.428883 3.608840 10.445500 1.547208 13 C 4.674939 3.425752 4.407559 11.835112 1.535057 14 C 3.025089 5.385343 7.024930 10.102405 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317595 4.691575 12.934756 2.577534 17 C 5.502848 3.704995 4.720979 12.228993 2.548756 18 C 1.377523 5.990195 7.759632 6.865595 4.443917 19 C 6.854944 5.239806 5.241082 14.231326 3.867771 20 C 6.838026 4.733847 5.264702 13.582219 3.844791 21 C 6.060430 2.199029 1.324460 12.290268 3.602469 22 C 2.315154 6.471047 7.945851 7.773982 4.816205 23 C 7.398526 5.388164 5.486579 14.502760 4.332895 24 C 2.454675 6.708618 8.609467 5.395591 5.555433 25 C 6.400043 1.323738 1.353564 11.740712 4.126173 26 C 3.744736 7.874826 9.663828 4.833288 6.839285 27 C 2.832084 6.533999 8.614509 4.833662 5.624619 28 C 4.879700 8.737872 10.593558 3.511325 7.940690 29 C 4.217399 7.546274 9.641861 3.511309 6.917346 30 C 5.073885 8.595369 10.588076 2.592014 7.979786 31 C 6.468531 9.728602 11.726579 1.163399 9.297897 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971091 2.732558 4.162030 9.472622 2.161034 34 H 4.073252 3.303456 3.919512 11.130264 2.194551 35 H 2.800212 5.292552 7.171690 9.324207 2.831203 36 H 4.064202 5.514765 6.981144 11.070524 2.769908 37 H 3.253512 6.388646 7.984478 10.137277 3.502509 38 H 3.791048 1.918970 4.050318 9.732385 1.934193 39 H 5.277272 3.548286 4.951697 11.529043 2.710643 40 H 7.586063 6.077389 5.799652 15.069927 4.730404 41 H 7.579706 5.307381 5.847978 13.991610 4.714263 42 H 6.414321 3.228223 2.153102 12.899536 4.011330 43 H 3.359212 7.329325 8.687060 7.745220 5.835015 44 H 7.101379 2.103291 2.150387 11.898625 4.960478 45 H 4.108446 8.273254 9.903797 5.634089 7.126639 46 H 2.452415 5.808118 7.969637 5.652280 4.850128 47 H 5.845861 9.678908 11.457215 3.494545 8.916812 48 H 4.846292 7.696542 9.852559 3.494774 7.247769 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587005 6.197630 4.757831 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582792 7.052456 5.333107 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711951 8.344803 6.612008 4.731268 27 C 5.224578 5.847221 7.072574 5.375667 4.124305 28 C 7.364726 7.843505 9.450381 7.687262 5.979220 29 C 6.587303 7.114772 8.343140 6.648659 5.509908 30 C 7.548364 8.024816 9.455168 7.708299 6.310055 31 C 8.922859 9.347711 10.754838 9.014320 7.720507 32 H 1.094245 2.814697 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766740 3.870757 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626443 43 H 4.948404 5.464099 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359033 6.879079 8.609555 6.922012 4.861909 46 H 4.573183 5.258297 6.231640 4.612140 3.718026 47 H 8.303657 8.740485 10.432161 8.663676 6.875380 48 H 7.050529 7.552789 8.594984 6.975287 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770291 4.299014 6.832943 4.530033 4.985247 22 C 6.664059 7.300777 1.373746 8.017092 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174915 25 C 4.906907 4.337297 7.253849 5.578287 5.069973 26 C 9.134340 9.162821 2.510949 10.499932 10.528428 27 C 8.129778 7.592931 2.482733 9.429856 8.963022 28 C 10.331748 10.158940 3.780363 11.689535 11.537150 29 C 9.451421 8.762186 3.762700 10.734366 10.121740 30 C 10.479805 9.985239 4.273612 11.801958 11.358466 31 C 11.825692 11.203400 5.702207 13.133290 12.566737 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748345 34 H 2.893780 4.122798 4.799491 4.169900 5.117262 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346744 3.011415 5.347139 4.128570 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790500 7.109227 4.386671 5.355546 43 H 7.582529 8.339969 2.220425 8.924873 9.593253 44 H 5.794320 4.888787 7.956046 6.362379 5.528000 45 H 9.254836 9.552132 2.745106 10.623696 10.892633 46 H 7.371370 6.637294 2.671093 8.625680 7.994827 47 H 11.260848 11.187181 4.655543 12.627794 12.564472 48 H 9.793124 8.846767 4.630079 11.020845 10.172423 21 22 23 24 25 21 C 0.000000 22 C 6.881907 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827615 2.538461 9.809947 0.000000 25 C 2.090980 7.665365 5.625298 7.948190 0.000000 26 C 8.869144 3.026384 11.110375 1.403718 9.062882 27 C 7.996319 3.776908 9.773102 1.403218 7.763328 28 C 9.908418 4.409872 12.216131 2.425840 9.888834 29 C 9.132399 4.958866 11.008129 2.426748 8.707878 30 C 10.032658 5.218558 12.175432 2.803577 9.731566 31 C 11.259254 6.623473 13.446251 4.232192 10.808399 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826939 6.131359 4.664270 3.871316 34 H 2.646437 4.615836 5.108658 6.064871 4.137499 35 H 6.403970 4.873248 5.722727 4.902777 6.523930 36 H 6.147267 5.781240 4.315747 6.398496 6.582058 37 H 7.005553 4.632299 5.935099 5.352405 7.591964 38 H 3.674878 5.668583 5.125127 5.630427 3.138569 39 H 4.680240 7.284717 3.372950 7.430686 4.273569 40 H 5.044405 8.517359 2.162736 9.989481 6.329239 41 H 5.767357 9.439580 2.145524 9.847001 5.532919 42 H 1.081130 6.952302 5.157144 8.219125 3.150568 43 H 7.618050 1.080610 9.826927 2.948440 8.470736 44 H 3.136696 8.482504 6.216929 8.509210 1.081487 45 H 9.018282 2.729623 11.352685 2.165551 9.438742 46 H 7.395789 4.042901 8.870586 2.147512 7.057121 47 H 10.758842 5.069039 13.205104 3.408739 10.799479 48 H 9.461168 5.900689 11.162479 3.409931 8.811376 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143536 8.076899 7.522891 8.394714 33 H 5.737288 4.985689 6.842651 6.223799 7.057524 34 H 7.087446 6.531969 8.309357 7.839573 8.647161 35 H 6.243200 4.689269 7.183878 5.876910 7.031762 36 H 7.694166 6.366675 8.754322 7.608194 8.721876 37 H 6.515630 5.540875 7.612557 6.793042 7.738461 38 H 6.950317 5.295608 7.808295 6.372793 7.561275 39 H 8.816593 7.037912 9.704906 8.114781 9.397447 40 H 11.155677 10.252740 12.394144 11.584671 12.596348 41 H 11.226107 9.504227 12.161907 10.585112 11.875159 42 H 9.192569 8.547958 10.312002 9.739878 10.566377 43 H 2.918971 4.322935 4.254899 5.323125 5.299480 44 H 9.622562 8.174525 10.336523 8.997589 10.053728 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375626 3.252962 0.000000 34 H 10.008974 2.605516 1.778923 0.000000 35 H 8.273444 3.059628 4.266717 4.747886 0.000000 36 H 10.001521 2.495852 4.718873 4.526875 1.776025 37 H 9.047413 2.476030 4.855839 4.878031 1.774296 38 H 8.729637 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319926 4.529530 4.581903 3.540352 40 H 13.954414 4.494531 6.149403 4.651211 6.434443 41 H 13.020485 5.807069 6.601174 6.116758 5.550741 42 H 11.839091 4.907537 3.584445 2.546366 6.838152 43 H 6.633715 5.144526 4.666049 5.396514 5.930007 44 H 11.033596 6.968098 4.765888 5.189772 7.119254 45 H 4.581220 6.840287 5.920925 7.093383 6.713306 46 H 4.596591 5.578246 4.518453 6.038734 3.823325 47 H 2.676191 8.953781 7.720543 9.141077 8.206118 48 H 2.676153 8.052315 6.726632 8.371779 6.088292 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929041 6.135529 6.056554 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410178 7.181037 4.505612 5.348150 4.682229 43 H 6.816210 5.593054 6.662764 8.345202 9.357187 44 H 7.267648 8.338407 3.663386 4.659115 7.148414 45 H 8.007974 6.736565 7.464780 9.317938 11.190508 46 H 5.532263 4.920591 4.403352 6.025978 9.500968 47 H 9.741786 8.530471 8.831875 10.759924 13.294366 48 H 7.851334 7.199980 6.471329 8.093524 11.928972 41 42 43 44 45 41 H 0.000000 42 H 6.227504 0.000000 43 H 10.484702 7.616173 0.000000 44 H 5.801613 4.167719 9.289881 0.000000 45 H 11.662315 9.219394 2.255157 10.080927 0.000000 46 H 8.488824 8.010607 4.795827 7.443596 4.298394 47 H 13.211275 11.115135 4.702439 11.253966 2.452105 48 H 10.531208 10.157159 6.345177 8.983184 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710946991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2025 888. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1655 988. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000009 -0.000001581 -0.000001053 2 9 -0.000000039 -0.000000391 -0.000000427 3 9 -0.000000391 0.000001974 -0.000000067 4 8 -0.000000063 0.000000828 0.000000304 5 7 0.000000482 -0.000000168 0.000001296 6 7 -0.000000062 -0.000000388 -0.000000642 7 7 0.000000342 0.000000421 0.000001850 8 7 0.000000669 0.000000169 0.000002311 9 7 0.000000121 -0.000000540 0.000000056 10 6 -0.000000034 0.000000315 0.000000043 11 6 -0.000000214 -0.000000001 -0.000000787 12 6 0.000000198 -0.000000334 0.000000592 13 6 -0.000000147 0.000000748 0.000000010 14 6 -0.000000488 0.000000681 -0.000001309 15 6 -0.000000143 -0.000000588 -0.000000796 16 6 -0.000000122 0.000000378 -0.000000175 17 6 -0.000000249 0.000001564 0.000000187 18 6 0.000000018 -0.000001056 -0.000000693 19 6 -0.000000210 0.000000780 -0.000000240 20 6 -0.000000321 0.000001985 0.000000184 21 6 0.000000582 -0.000000391 0.000001750 22 6 0.000000083 -0.000001733 -0.000000972 23 6 -0.000000304 0.000001588 -0.000000052 24 6 -0.000000008 -0.000000962 -0.000000573 25 6 0.000000508 0.000000545 0.000002449 26 6 0.000000109 -0.000001591 -0.000000677 27 6 -0.000000036 -0.000000217 -0.000000265 28 6 0.000000151 -0.000001494 -0.000000495 29 6 -0.000000053 -0.000000105 -0.000000133 30 6 0.000000060 -0.000000750 -0.000000222 31 6 0.000000134 -0.000000619 -0.000000092 32 1 -0.000000223 -0.000000319 -0.000001029 33 1 0.000000297 -0.000000664 0.000000638 34 1 0.000000253 -0.000000838 0.000000360 35 1 -0.000000483 0.000001007 -0.000001104 36 1 -0.000000572 0.000001091 -0.000001333 37 1 -0.000000602 0.000000449 -0.000001905 38 1 0.000000077 0.000000865 0.000000876 39 1 -0.000000248 0.000001866 0.000000371 40 1 -0.000000202 0.000000466 -0.000000412 41 1 -0.000000399 0.000002613 0.000000333 42 1 0.000000544 -0.000000806 0.000001584 43 1 0.000000152 -0.000002334 -0.000001031 44 1 0.000000605 0.000000936 0.000002888 45 1 0.000000169 -0.000002172 -0.000000882 46 1 -0.000000098 0.000000279 -0.000000194 47 1 0.000000209 -0.000001981 -0.000000606 48 1 -0.000000061 0.000000478 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002888 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000018 Search for a local minimum. Step number 223 out of a maximum of 288 All quantities 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= 3.64D-12 DEPred=-2.11D-11 R=-1.72D-01 Trust test=-1.72D-01 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-5.20835344D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.677403D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595308 2.560100 2 9 0 -3.572669 -1.272250 1.666719 3 9 0 -6.950208 -1.307323 -1.571066 4 8 0 -0.926173 0.488280 -1.189495 5 7 0 -2.337239 2.045234 0.855955 6 7 0 1.552295 -0.731094 0.280558 7 7 0 -2.056177 2.825214 -0.211360 8 7 0 -3.813778 3.660745 0.926639 9 7 0 8.536328 1.812228 -1.368953 10 6 0 -1.598767 -0.113593 -0.111401 11 6 0 -0.842051 -1.436834 0.230536 12 6 0 -1.565809 0.843145 1.104091 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675955 -2.318605 -1.010134 15 6 0 0.497080 -1.198523 0.876671 16 6 0 -3.964459 -0.998943 0.401765 17 6 0 -3.519976 -0.193057 -1.784362 18 6 0 2.634596 -0.650798 1.128937 19 6 0 -5.275869 -1.299028 0.071129 20 6 0 -4.827798 -0.476998 -2.166569 21 6 0 -3.386769 2.555519 1.518530 22 6 0 2.388950 -1.078355 2.411135 23 6 0 -5.685241 -1.026163 -1.225821 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971891 3.777371 -0.126813 26 6 0 5.071615 -0.109715 1.399181 27 6 0 3.974861 0.359458 -0.700554 28 6 0 6.261754 0.388686 0.895830 29 6 0 5.160097 0.859928 -1.215731 30 6 0 6.313194 0.878184 -0.418284 31 6 0 7.538588 1.392829 -0.942203 32 1 0 -1.464043 -1.965962 0.958905 33 1 0 -0.528800 1.131600 1.293851 34 1 0 -1.974403 0.369043 1.996208 35 1 0 -0.042108 -1.822176 -1.746414 36 1 0 -1.646870 -2.529401 -1.465633 37 1 0 -0.212392 -3.269226 -0.733903 38 1 0 -1.187103 1.430076 -1.201686 39 1 0 -2.826933 0.228598 -2.503492 40 1 0 -5.949626 -1.729860 0.802070 41 1 0 -5.179905 -0.279708 -3.172796 42 1 0 -3.793316 2.101924 2.411733 43 1 0 3.058313 -1.114288 3.258708 44 1 0 -3.024258 4.579913 -0.849861 45 1 0 5.054349 -0.489730 2.415194 46 1 0 3.078592 0.343236 -1.310224 47 1 0 7.153846 0.399476 1.512838 48 1 0 5.198787 1.238046 -2.231841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610431 4.273331 6.297522 0.000000 5 N 5.076688 3.631711 6.197544 2.932418 0.000000 6 N 2.562273 5.336623 8.720844 3.129015 4.813269 7 N 5.930688 4.755643 6.548145 2.773971 1.351490 8 N 7.158668 4.994026 6.384154 4.783390 2.189758 9 N 9.352237 12.859126 15.798901 9.556358 11.101305 10 C 3.861748 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673157 2.969668 6.385352 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916886 4.080606 6.379937 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231486 1.352148 3.591915 3.738332 3.481545 17 C 6.260155 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261433 9.979455 4.399057 5.662354 19 C 6.538940 2.333992 2.345268 4.868624 4.520574 20 C 7.406454 4.111189 2.355565 4.136316 4.658347 21 C 5.961515 3.835145 6.096331 4.202547 1.341979 22 C 1.712090 6.011044 10.155305 5.138961 5.874713 23 C 7.499630 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641532 11.139098 5.197337 6.619284 25 C 7.073821 5.392250 6.615662 4.016513 2.090195 26 C 4.702538 8.726208 12.441096 6.559901 7.734986 27 C 4.976473 8.076611 11.085715 4.927047 6.716187 28 C 6.077493 10.003442 13.546880 7.484972 8.757193 29 C 6.293999 9.440122 12.307832 6.097663 7.868093 30 C 6.766618 10.329660 13.491597 7.290763 8.821320 31 C 8.191202 11.720458 14.751661 8.516545 10.059372 32 H 2.768307 2.329923 6.077217 3.305788 4.106430 33 H 3.272563 3.896493 7.442484 2.595915 2.072904 34 H 3.416609 2.314489 6.347777 3.355846 2.059477 35 H 4.387103 4.941331 6.929478 2.535732 5.195846 36 H 4.784281 3.885969 5.443343 3.114813 5.176261 37 H 3.821647 4.587195 7.067395 3.851740 5.940212 38 H 5.206646 4.606651 6.390866 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225283 41 H 8.361935 5.195118 2.599135 4.755788 5.451325 42 H 5.869997 3.462482 6.119773 4.877827 2.131624 43 H 2.446471 6.821238 11.114606 6.183111 6.698342 44 H 8.006806 6.393883 7.112859 4.610724 3.131517 45 H 4.433281 8.694710 12.675493 7.051024 7.968240 46 H 4.908832 7.463997 10.167065 4.009209 6.076212 47 H 6.775794 10.857093 14.537812 8.520399 9.655088 48 H 7.117698 9.921632 12.430350 6.258096 8.183992 6 7 8 9 10 6 N 0.000000 7 N 5.090225 0.000000 8 N 6.964224 2.254399 0.000000 9 N 7.613547 10.703613 12.696924 0.000000 10 C 3.234832 2.975870 4.497713 10.392805 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588734 2.428883 3.608840 10.445490 1.547209 13 C 4.674937 3.425755 4.407559 11.835109 1.535057 14 C 3.025091 5.385344 7.024930 10.102410 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524583 4.317598 4.691577 12.934753 2.577534 17 C 5.502847 3.704998 4.720978 12.228991 2.548756 18 C 1.377523 5.990192 7.759630 6.865595 4.443917 19 C 6.854943 5.239809 5.241084 14.231323 3.867771 20 C 6.838026 4.733850 5.264703 13.582217 3.844791 21 C 6.060425 2.199029 1.324461 12.290252 3.602469 22 C 2.315154 6.471050 7.945856 7.773982 4.816207 23 C 7.398526 5.388168 5.486581 14.502758 4.332896 24 C 2.454675 6.708610 8.609460 5.395591 5.555431 25 C 6.400037 1.323738 1.353564 11.740691 4.126173 26 C 3.744735 7.874838 9.663843 4.833288 6.839289 27 C 2.832086 6.533964 8.614473 4.833662 5.624608 28 C 4.879700 8.737878 10.593567 3.511325 7.940693 29 C 4.217400 7.546239 9.641823 3.511309 6.917336 30 C 5.073885 8.595354 10.588060 2.592014 7.979783 31 C 6.468531 9.728585 11.726561 1.163399 9.297892 32 H 3.329167 4.967446 6.097715 10.940798 2.143590 33 H 2.971086 2.732558 4.162031 9.472610 2.161034 34 H 4.073249 3.303456 3.919513 11.130255 2.194551 35 H 2.800214 5.292551 7.171689 9.324213 2.831203 36 H 4.064204 5.514766 6.981144 11.070530 2.769908 37 H 3.253516 6.388646 7.984477 10.137286 3.502509 38 H 3.791044 1.918970 4.050317 9.732376 1.934193 39 H 5.277271 3.548288 4.951696 11.529041 2.710643 40 H 7.586062 6.077392 5.799654 15.069924 4.730404 41 H 7.579705 5.307384 5.847978 13.991608 4.714263 42 H 6.414317 3.228223 2.153102 12.899521 4.011330 43 H 3.359212 7.329329 8.687066 7.745218 5.835017 44 H 7.101373 2.103291 2.150387 11.898601 4.960478 45 H 4.108443 8.273284 9.903834 5.634089 7.126649 46 H 2.452418 5.808061 7.969579 5.652280 4.850109 47 H 5.845860 9.678925 11.457238 3.494545 8.916818 48 H 4.846293 7.696489 9.852501 3.494774 7.247754 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458238 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587009 6.197632 4.757829 2.438891 23 C 5.074063 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582787 7.052454 5.333108 3.584987 25 C 5.643744 3.478775 4.235296 6.573621 6.148192 26 C 6.172392 6.711961 8.344807 6.612001 4.731267 27 C 5.224580 5.847198 7.072566 5.375681 4.124306 28 C 7.364726 7.843510 9.450383 7.687257 5.979219 29 C 6.587305 7.114750 8.343132 6.648672 5.509908 30 C 7.548364 8.024808 9.455165 7.708304 6.310055 31 C 8.922859 9.347701 10.754835 9.014326 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931635 6.400640 5.626444 43 H 4.948404 5.464103 7.199071 5.798116 3.498729 44 H 6.490804 4.461888 5.034050 7.289017 6.983628 45 H 6.359030 6.879102 8.609563 6.921997 4.861907 46 H 4.573186 5.258259 6.231626 4.612166 3.718028 47 H 8.303656 8.740498 10.432166 8.663668 6.875379 48 H 7.050532 7.552758 8.594973 6.975308 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299013 6.832941 4.530034 4.985246 22 C 6.664060 7.300778 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274902 9.174914 25 C 4.906910 4.337299 7.253846 5.578291 5.069976 26 C 9.134342 9.162824 2.510949 10.499934 10.528431 27 C 8.129771 7.592924 2.482733 9.429851 8.963017 28 C 10.331750 10.158942 3.780362 11.689537 11.537152 29 C 9.451414 8.762180 3.762700 10.734361 10.121735 30 C 10.479802 9.985237 4.273612 11.801956 11.358465 31 C 11.825689 11.203397 5.702207 13.133288 12.566735 32 H 2.738177 3.859478 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634723 5.471532 5.748346 34 H 2.893779 4.122798 4.799491 4.169900 5.117261 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347140 4.128570 3.849931 37 H 4.530114 4.637499 4.293213 5.492592 5.581312 38 H 4.023046 2.901098 4.936317 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699276 4.790498 7.109227 4.386669 5.355544 43 H 7.582530 8.339971 2.220425 8.924874 9.593254 44 H 5.794324 4.888790 7.956042 6.362384 5.528004 45 H 9.254842 9.552138 2.745106 10.623701 10.892638 46 H 7.371358 6.637283 2.671094 8.625671 7.994818 47 H 11.260852 11.187185 4.655543 12.627798 12.564476 48 H 9.793114 8.846758 4.630079 11.020836 10.172416 21 22 23 24 25 21 C 0.000000 22 C 6.881912 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827609 2.538461 9.809946 0.000000 25 C 2.090980 7.665368 5.625302 7.948182 0.000000 26 C 8.869158 3.026385 11.110377 1.403718 9.062896 27 C 7.996287 3.776907 9.773097 1.403218 7.763290 28 C 9.908427 4.409872 12.216133 2.425840 9.888842 29 C 9.132367 4.958865 11.008125 2.426748 8.707838 30 C 10.032646 5.218557 12.175430 2.803577 9.731549 31 C 11.259239 6.623473 13.446249 4.232192 10.808380 32 H 4.945083 4.212170 4.845077 5.688502 6.036412 33 H 3.200939 3.826943 6.131360 4.664265 3.871316 34 H 2.646437 4.615840 5.108658 6.064868 4.137499 35 H 6.403969 4.873246 5.722727 4.902779 6.523930 36 H 6.147267 5.781238 4.315747 6.398498 6.582059 37 H 7.005553 4.632295 5.935099 5.352408 7.591964 38 H 3.674878 5.668586 5.125128 5.630423 3.138568 39 H 4.680239 7.284718 3.372950 7.430686 4.273570 40 H 5.044406 8.517359 2.162736 9.989480 6.329244 41 H 5.767356 9.439581 2.145524 9.847001 5.532923 42 H 1.081130 6.952308 5.157141 8.219121 3.150568 43 H 7.618056 1.080610 9.826927 2.948439 8.470740 44 H 3.136696 8.482507 6.216934 8.509201 1.081487 45 H 9.018316 2.729624 11.352689 2.165551 9.438776 46 H 7.395738 4.042900 8.870578 2.147512 7.057059 47 H 10.758863 5.069039 13.205108 3.408739 10.799500 48 H 9.461119 5.900688 11.162472 3.409931 8.811316 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522893 8.394714 33 H 5.737300 4.985661 6.842658 6.223774 7.057515 34 H 7.087455 6.531949 8.309363 7.839554 8.647154 35 H 6.243193 4.689285 7.183874 5.876925 7.031767 36 H 7.694160 6.366688 8.754318 7.608207 8.721881 37 H 6.515619 5.540897 7.612550 6.793063 7.738468 38 H 6.950326 5.295586 7.808300 6.372772 7.561267 39 H 8.816597 7.037905 9.704909 8.114774 9.397445 40 H 11.155679 10.252735 12.394145 11.584665 12.596345 41 H 11.226110 9.504223 12.161909 10.585108 11.875158 42 H 9.192585 8.547929 10.312012 9.739849 10.566366 43 H 2.918972 4.322933 4.254899 5.323123 5.299478 44 H 9.622576 8.174485 10.336530 8.997546 10.053710 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375615 3.252961 0.000000 34 H 10.008966 2.605516 1.778923 0.000000 35 H 8.273450 3.059628 4.266717 4.747886 0.000000 36 H 10.001526 2.495852 4.718873 4.526875 1.776026 37 H 9.047421 2.476030 4.855838 4.878031 1.774296 38 H 8.729628 4.034592 2.598107 3.460081 3.490686 39 H 10.546899 4.319926 4.529530 4.581902 3.540352 40 H 13.954411 4.494530 6.149403 4.651210 6.434443 41 H 13.020484 5.807068 6.601174 6.116757 5.550741 42 H 11.839078 4.907537 3.584446 2.546366 6.838151 43 H 6.633714 5.144525 4.666054 5.396518 5.930006 44 H 11.033574 6.968098 4.765887 5.189772 7.119254 45 H 4.581221 6.840283 5.920953 7.093406 6.713291 46 H 4.596591 5.578250 4.518407 6.038702 3.823355 47 H 2.676191 8.953779 7.720558 9.141090 8.206109 48 H 2.676153 8.052318 6.726596 8.371751 6.088315 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289802 4.769812 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348148 4.682228 43 H 6.816208 5.593050 6.662768 8.345203 9.357188 44 H 7.267649 8.338407 3.663385 4.659117 7.148419 45 H 8.007960 6.736540 7.464798 9.317944 11.190513 46 H 5.532287 4.920630 4.403312 6.025965 9.500960 47 H 9.741777 8.530456 8.831887 10.759929 13.294370 48 H 7.851354 7.200012 6.471297 8.093513 11.928964 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484703 7.616181 0.000000 44 H 5.801617 4.167719 9.289884 0.000000 45 H 11.662320 9.219429 2.255161 10.080961 0.000000 46 H 8.488817 8.010560 4.795825 7.443531 4.298394 47 H 13.211279 11.115157 4.702440 11.253987 2.452106 48 H 10.531202 10.157115 6.345174 8.983118 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711913973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3192 650. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3400 709. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001600 -0.000001078 2 9 -0.000000019 -0.000000391 -0.000000405 3 9 -0.000000389 0.000001977 -0.000000066 4 8 -0.000000087 0.000000857 0.000000333 5 7 0.000000250 -0.000000065 0.000001360 6 7 -0.000000112 -0.000000435 -0.000000640 7 7 0.000000580 0.000000506 0.000001681 8 7 0.000000728 -0.000000008 0.000002612 9 7 0.000000048 -0.000000581 0.000000085 10 6 -0.000000087 0.000000330 0.000000028 11 6 -0.000000210 0.000000001 -0.000000770 12 6 0.000000268 -0.000000468 0.000000543 13 6 -0.000000138 0.000000770 0.000000029 14 6 -0.000000477 0.000000674 -0.000001307 15 6 -0.000000077 -0.000000568 -0.000000805 16 6 -0.000000132 0.000000394 -0.000000231 17 6 -0.000000225 0.000001572 0.000000224 18 6 -0.000000027 -0.000001056 -0.000000781 19 6 -0.000000205 0.000000782 -0.000000247 20 6 -0.000000332 0.000001984 0.000000170 21 6 0.000000435 -0.000000300 0.000001793 22 6 0.000000076 -0.000001724 -0.000000887 23 6 -0.000000311 0.000001573 -0.000000030 24 6 0.000000075 -0.000000945 -0.000000531 25 6 0.000000485 0.000000413 0.000002333 26 6 0.000000059 -0.000001591 -0.000000682 27 6 -0.000000064 -0.000000243 -0.000000254 28 6 0.000000101 -0.000001528 -0.000000365 29 6 -0.000000126 -0.000000129 -0.000000211 30 6 -0.000000021 -0.000000788 -0.000000200 31 6 0.000000389 -0.000000503 -0.000000196 32 1 -0.000000215 -0.000000320 -0.000001028 33 1 0.000000301 -0.000000645 0.000000634 34 1 0.000000245 -0.000000835 0.000000360 35 1 -0.000000495 0.000000999 -0.000001088 36 1 -0.000000560 0.000001087 -0.000001335 37 1 -0.000000609 0.000000454 -0.000001911 38 1 0.000000081 0.000000877 0.000000890 39 1 -0.000000251 0.000001872 0.000000366 40 1 -0.000000196 0.000000466 -0.000000417 41 1 -0.000000400 0.000002617 0.000000327 42 1 0.000000592 -0.000000761 0.000001485 43 1 0.000000163 -0.000002332 -0.000001015 44 1 0.000000611 0.000000968 0.000002858 45 1 0.000000163 -0.000002123 -0.000000887 46 1 -0.000000090 0.000000249 -0.000000207 47 1 0.000000235 -0.000001941 -0.000000594 48 1 -0.000000038 0.000000454 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002858 RMS 0.000000896 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 0.000000043 Search for a local minimum. Step number 224 out of a maximum of 288 All quantities 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= -2.68D-11 DEPred=-3.68D-12 R= 7.30D+00 Trust test= 7.30D+00 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.87074084D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A59 2.25449 0.00000 0.00000 0.00000 0.00000 2.25449 A60 2.06900 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 -0.00000 0.00000 0.00000 0.00000 2.12519 A64 2.08611 -0.00000 0.00000 -0.00000 -0.00000 2.08611 A65 2.07189 0.00000 0.00000 -0.00000 -0.00000 2.07189 A66 2.00203 0.00000 0.00000 0.00000 0.00000 2.00203 A67 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10173 -0.00000 0.00000 0.00000 0.00000 2.10173 A71 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A72 2.11072 0.00000 0.00000 0.00000 0.00000 2.11072 A73 2.07413 0.00000 0.00000 -0.00000 -0.00000 2.07413 A74 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A75 2.09136 -0.00000 0.00000 0.00000 0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00001 0.00001 3.12069 D3 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D4 3.13416 -0.00000 0.00000 0.00001 0.00001 3.13417 D5 -2.80321 0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 -0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 -0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 -0.00000 0.00000 -0.00000 -0.00000 3.11056 D9 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 -0.00000 0.00000 0.00000 0.00000 -0.98616 D11 1.10083 0.00000 0.00000 0.00000 0.00000 1.10084 D12 -3.12433 -0.00000 0.00000 0.00000 0.00000 -3.12433 D13 2.11781 0.00000 0.00000 0.00001 0.00001 2.11781 D14 -2.07837 0.00000 0.00000 0.00001 0.00001 -2.07837 D15 -0.02035 0.00000 0.00000 0.00001 0.00001 -0.02035 D16 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D17 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D18 -3.11162 -0.00000 0.00000 -0.00000 -0.00000 -3.11163 D19 0.03714 0.00000 0.00000 -0.00000 -0.00000 0.03714 D20 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D21 -3.11986 -0.00000 0.00000 -0.00001 -0.00001 -3.11987 D22 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D23 -3.13388 0.00000 0.00000 -0.00000 -0.00000 -3.13389 D24 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D25 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D26 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D27 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00823 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D29 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D30 -0.92512 -0.00000 0.00000 -0.00000 -0.00000 -0.92512 D31 1.24543 0.00000 0.00000 -0.00000 -0.00000 1.24543 D32 -2.98993 -0.00000 0.00000 -0.00000 -0.00000 -2.98994 D33 -2.99522 -0.00000 0.00000 -0.00000 -0.00000 -2.99522 D34 -0.82468 0.00000 0.00000 -0.00000 -0.00000 -0.82468 D35 1.22314 -0.00000 0.00000 -0.00000 -0.00000 1.22314 D36 1.17134 0.00000 0.00000 -0.00000 -0.00000 1.17134 D37 -2.94130 0.00000 0.00000 -0.00000 -0.00000 -2.94130 D38 -0.89348 -0.00000 0.00000 -0.00000 -0.00000 -0.89348 D39 1.15900 0.00000 0.00000 0.00000 0.00000 1.15900 D40 -0.92547 -0.00000 0.00000 0.00000 0.00000 -0.92547 D41 -3.02598 -0.00000 0.00000 0.00000 0.00000 -3.02598 D42 -3.07282 0.00000 0.00000 0.00000 0.00000 -3.07281 D43 1.12590 0.00000 0.00000 0.00000 0.00000 1.12590 D44 -0.97461 0.00000 0.00000 0.00000 0.00000 -0.97461 D45 -0.96650 0.00000 0.00000 0.00000 0.00000 -0.96650 D46 -3.05097 0.00000 0.00000 0.00000 0.00000 -3.05097 D47 1.13171 0.00000 0.00000 0.00000 0.00000 1.13171 D48 -3.09828 0.00000 0.00000 0.00000 0.00000 -3.09827 D49 0.04798 0.00000 0.00000 0.00000 0.00000 0.04798 D50 1.12400 -0.00000 0.00000 0.00000 0.00000 1.12400 D51 -2.01293 -0.00000 0.00000 -0.00000 -0.00000 -2.01293 D52 -0.98887 0.00000 0.00000 0.00000 0.00000 -0.98887 D53 2.15738 0.00000 0.00000 -0.00000 -0.00000 2.15738 D54 1.12337 -0.00000 0.00000 0.00000 0.00000 1.12337 D55 -0.97954 -0.00000 0.00000 0.00000 0.00000 -0.97954 D56 -3.06759 -0.00000 0.00000 0.00000 0.00000 -3.06759 D57 -1.07617 0.00000 0.00000 0.00000 0.00000 -1.07617 D58 3.10410 0.00000 0.00000 0.00000 0.00000 3.10410 D59 1.01605 0.00000 0.00000 0.00000 0.00000 1.01605 D60 -3.12209 -0.00000 0.00000 0.00000 0.00000 -3.12209 D61 1.05818 -0.00000 0.00000 0.00000 0.00000 1.05818 D62 -1.02986 -0.00000 0.00000 0.00000 0.00000 -1.02986 D63 1.92777 -0.00000 0.00000 -0.00002 -0.00002 1.92775 D64 -1.24531 -0.00000 0.00000 -0.00001 -0.00001 -1.24532 D65 -2.17287 -0.00000 0.00000 -0.00002 -0.00002 -2.17289 D66 0.93724 -0.00000 0.00000 -0.00001 -0.00001 0.93722 D67 -0.10992 -0.00000 0.00000 -0.00002 -0.00002 -0.10994 D68 3.00019 -0.00000 0.00000 -0.00001 -0.00001 3.00018 D69 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D70 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D71 3.13491 0.00000 0.00000 0.00000 0.00000 3.13491 D72 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D73 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D74 0.00837 0.00000 0.00000 0.00000 0.00000 0.00837 D75 0.00433 0.00000 0.00000 -0.00000 -0.00000 0.00433 D76 -3.12887 -0.00000 0.00000 -0.00000 -0.00000 -3.12887 D77 -3.13788 -0.00000 0.00000 -0.00000 -0.00000 -3.13788 D78 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D79 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D80 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D81 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D82 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D83 3.13217 0.00000 0.00000 0.00000 0.00000 3.13217 D84 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D85 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D86 -3.13713 -0.00000 0.00000 -0.00001 -0.00001 -3.13715 D87 3.13896 0.00000 0.00000 0.00000 0.00000 3.13897 D88 0.00103 -0.00000 0.00000 -0.00001 -0.00001 0.00102 D89 -3.06414 -0.00000 0.00000 -0.00008 -0.00008 -3.06422 D90 0.07831 -0.00000 0.00000 -0.00008 -0.00008 0.07823 D91 0.08102 -0.00000 0.00000 -0.00008 -0.00008 0.08094 D92 -3.05971 -0.00000 0.00000 -0.00008 -0.00008 -3.05980 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D95 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00235 0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D101 -3.13727 0.00000 0.00000 -0.00000 -0.00000 -3.13727 D102 0.00980 -0.00000 0.00000 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0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000362 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.747916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763579 -1.595297 2.560093 2 9 0 -3.572667 -1.272269 1.666705 3 9 0 -6.950204 -1.307315 -1.571082 4 8 0 -0.926175 0.488303 -1.189484 5 7 0 -2.337252 2.045226 0.855982 6 7 0 1.552300 -0.731095 0.280549 7 7 0 -2.056196 2.825218 -0.211326 8 7 0 -3.813796 3.660730 0.926688 9 7 0 8.536346 1.812186 -1.368968 10 6 0 -1.598769 -0.113585 -0.111399 11 6 0 -0.842048 -1.436828 0.230523 12 6 0 -1.565816 0.843138 1.104104 13 6 0 -3.049142 -0.441379 -0.492669 14 6 0 -0.675949 -2.318585 -1.010156 15 6 0 0.497083 -1.198520 0.876661 16 6 0 -3.964458 -0.998949 0.401754 17 6 0 -3.519976 -0.193036 -1.784363 18 6 0 2.634597 -0.650792 1.128932 19 6 0 -5.275867 -1.299035 0.071114 20 6 0 -4.827797 -0.476977 -2.166574 21 6 0 -3.386781 2.555500 1.518566 22 6 0 2.388947 -1.078343 2.411131 23 6 0 -5.685239 -1.026156 -1.225833 24 6 0 3.909278 -0.131163 0.612457 25 6 0 -2.971915 3.777369 -0.126767 26 6 0 5.071594 -0.109623 1.399211 27 6 0 3.974893 0.359357 -0.700595 28 6 0 6.261736 0.388767 0.895857 29 6 0 5.160133 0.859815 -1.215774 30 6 0 6.313205 0.878162 -0.418294 31 6 0 7.538603 1.392796 -0.942215 32 1 0 -1.464038 -1.965966 0.958887 33 1 0 -0.528808 1.131596 1.293867 34 1 0 -1.974407 0.369024 1.996215 35 1 0 -0.042104 -1.822147 -1.746430 36 1 0 -1.646864 -2.529380 -1.465658 37 1 0 -0.212383 -3.269208 -0.733936 38 1 0 -1.187111 1.430098 -1.201666 39 1 0 -2.826934 0.228630 -2.503487 40 1 0 -5.949623 -1.729877 0.802049 41 1 0 -5.179903 -0.279676 -3.172799 42 1 0 -3.793323 2.101894 2.411767 43 1 0 3.058307 -1.114279 3.258706 44 1 0 -3.024289 4.579918 -0.849807 45 1 0 5.054305 -0.489551 2.415256 46 1 0 3.078643 0.343066 -1.310291 47 1 0 7.153809 0.399630 1.512893 48 1 0 5.198844 1.237854 -2.231913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439090 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610422 4.273330 6.297522 0.000000 5 N 5.076668 3.631707 6.197540 2.932418 0.000000 6 N 2.562273 5.336627 8.720846 3.129021 4.813283 7 N 5.930671 4.755638 6.548136 2.773970 1.351490 8 N 7.158645 4.994022 6.384151 4.783391 2.189757 9 N 9.352238 12.859136 15.798905 9.556369 11.101344 10 C 3.861739 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673139 2.969666 6.385351 2.407404 1.449722 13 C 5.018738 2.372205 4.138974 2.420093 2.916994 14 C 3.916894 4.080605 6.379936 2.823720 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307640 16 C 5.231481 1.352148 3.591915 3.738331 3.481541 17 C 6.260150 3.616268 3.612973 2.746981 3.657878 18 C 2.537916 6.261435 9.979455 4.399056 5.662358 19 C 6.538937 2.333992 2.345268 4.868624 4.520570 20 C 7.406450 4.111189 2.355565 4.136317 4.658344 21 C 5.961492 3.835142 6.096331 4.202549 1.341979 22 C 1.712089 6.011041 10.155304 5.138954 5.874702 23 C 7.499627 3.590308 1.341039 4.994356 4.997635 24 C 3.978994 7.641535 11.139100 5.197340 6.619298 25 C 7.073802 5.392244 6.615651 4.016512 2.090194 26 C 4.702538 8.726198 12.441091 6.559885 7.734951 27 C 4.976474 8.076631 11.085725 4.927080 6.716268 28 C 6.077493 10.003436 13.546876 7.484960 8.757171 29 C 6.294000 9.440141 12.307842 6.097693 7.868173 30 C 6.766619 10.329668 13.491600 7.290772 8.821350 31 C 8.191203 11.720467 14.751665 8.516556 10.059408 32 H 2.768309 2.329922 6.077219 3.305788 4.106429 33 H 3.272543 3.896492 7.442483 2.595912 2.072904 34 H 3.416590 2.314488 6.347777 3.355846 2.059476 35 H 4.387109 4.941329 6.929477 2.535735 5.195847 36 H 4.784288 3.885967 5.443342 3.114815 5.176260 37 H 3.821662 4.587194 7.067395 3.851742 5.940212 38 H 5.206634 4.606650 6.390864 0.977350 2.436210 39 H 6.469802 4.494366 4.497763 2.325278 3.850434 40 H 6.940887 2.570400 2.609880 5.841366 5.225279 41 H 8.361931 5.195118 2.599135 4.755789 5.451322 42 H 5.869973 3.462482 6.119779 4.877829 2.131624 43 H 2.446470 6.821235 11.114604 6.183104 6.698329 44 H 8.006788 6.393876 7.112845 4.610723 3.131517 45 H 4.433281 8.694689 12.675483 7.050993 7.968158 46 H 4.908833 7.464030 10.167082 4.009272 6.076348 47 H 6.775795 10.857080 14.537804 8.520378 9.655037 48 H 7.117699 9.921661 12.430365 6.258143 8.184112 6 7 8 9 10 6 N 0.000000 7 N 5.090240 0.000000 8 N 6.964238 2.254399 0.000000 9 N 7.613546 10.703659 12.696975 0.000000 10 C 3.234838 2.975868 4.497714 10.392817 0.000000 11 C 2.496691 4.453586 5.941468 10.053295 1.562213 12 C 3.588746 2.428883 3.608839 10.445516 1.547208 13 C 4.674941 3.425749 4.407559 11.835117 1.535057 14 C 3.025085 5.385343 7.024931 10.102396 2.553700 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524586 4.317591 4.691574 12.934761 2.577534 17 C 5.502850 3.704990 4.720979 12.228997 2.548756 18 C 1.377523 5.990199 7.759633 6.865596 4.443917 19 C 6.854946 5.239801 5.241080 14.231330 3.867770 20 C 6.838028 4.733842 5.264702 13.582222 3.844791 21 C 6.060438 2.199030 1.324460 12.290294 3.602470 22 C 2.315154 6.471040 7.945842 7.773984 4.816201 23 C 7.398528 5.388158 5.486578 14.502763 4.332895 24 C 2.454675 6.708628 8.609476 5.395592 5.555435 25 C 6.400053 1.323738 1.353564 11.740745 4.126172 26 C 3.744738 7.874802 9.663798 4.833288 6.839276 27 C 2.832082 6.534056 8.614569 4.833662 5.624636 28 C 4.879701 8.737857 10.593538 3.511325 7.940684 29 C 4.217397 7.546332 9.641923 3.511309 6.917363 30 C 5.073885 8.595391 10.588098 2.592015 7.979792 31 C 6.468531 9.728628 11.726606 1.163399 9.297903 32 H 3.329166 4.967444 6.097714 10.940797 2.143591 33 H 2.971101 2.732559 4.162029 9.472640 2.161034 34 H 4.073258 3.303456 3.919512 11.130279 2.194551 35 H 2.800208 5.292552 7.171692 9.324197 2.831204 36 H 4.064199 5.514763 6.981144 11.070515 2.769908 37 H 3.253506 6.388646 7.984478 10.137263 3.502509 38 H 3.791054 1.918969 4.050319 9.732399 1.934193 39 H 5.277274 3.548282 4.951698 11.529047 2.710643 40 H 7.586064 6.077384 5.799650 15.069931 4.730403 41 H 7.579707 5.307376 5.847978 13.991612 4.714263 42 H 6.414328 3.228223 2.153102 12.899559 4.011332 43 H 3.359212 7.329318 8.687049 7.745223 5.835011 44 H 7.101389 2.103291 2.150387 11.898662 4.960477 45 H 4.108449 8.273201 9.903731 5.634089 7.126621 46 H 2.452411 5.808216 7.969736 5.652281 4.850160 47 H 5.845862 9.678874 11.457171 3.494545 8.916800 48 H 4.846289 7.696630 9.852654 3.494775 7.247794 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834032 5.829747 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906466 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.586998 6.197628 4.757835 2.438891 23 C 5.074064 5.088468 2.797945 5.177825 6.532326 24 C 4.942240 5.582798 7.052457 5.333104 3.584987 25 C 5.643744 3.478775 4.235290 6.573620 6.148193 26 C 6.172395 6.711933 8.344797 6.612020 4.731269 27 C 5.224575 5.847259 7.072587 5.375643 4.124304 28 C 7.364728 7.843493 9.450376 7.687270 5.979220 29 C 6.587300 7.114808 8.343152 6.648636 5.509906 30 C 7.548363 8.024829 9.455172 7.708292 6.310055 31 C 8.922858 9.347726 10.754843 9.014313 7.720508 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829550 4.236449 3.133505 35 H 2.167193 4.189389 3.538462 1.091014 2.749589 36 H 2.172195 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788217 3.750411 39 H 3.766741 3.870756 2.131121 3.653092 4.950883 40 H 5.147800 5.092093 3.427726 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931640 6.400641 5.626443 43 H 4.948403 5.464092 7.199066 5.798121 3.498729 44 H 6.490803 4.461887 5.034043 7.289016 6.983630 45 H 6.359038 6.879039 8.609542 6.922039 4.861912 46 H 4.573177 5.258362 6.231662 4.612096 3.718024 47 H 8.303660 8.740461 10.432152 8.663693 6.875382 48 H 7.050525 7.552843 8.595003 6.975253 6.140498 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299015 6.832944 4.530033 4.985248 22 C 6.664057 7.300774 1.373746 8.017091 8.567287 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806561 1.470228 9.274905 9.174916 25 C 4.906902 4.337292 7.253852 5.578281 5.069967 26 C 9.134334 9.162815 2.510949 10.499928 10.528424 27 C 8.129789 7.592941 2.482733 9.429865 8.963030 28 C 10.331744 10.158935 3.780363 11.689532 11.537146 29 C 9.451432 8.762196 3.762700 10.734375 10.121747 30 C 10.479808 9.985242 4.273612 11.801961 11.358468 31 C 11.825697 11.203403 5.702208 13.133294 12.566740 32 H 2.738178 3.859480 4.307831 3.970261 4.827056 33 H 4.139901 4.491908 3.634728 5.471531 5.748345 34 H 2.893779 4.122798 4.799493 4.169900 5.117262 35 H 4.547220 3.840708 4.099330 5.565015 4.988873 36 H 3.346743 3.011416 5.347139 4.128569 3.849932 37 H 4.530114 4.637500 4.293213 5.492591 5.581312 38 H 4.023044 2.901096 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699279 4.790504 7.109227 4.386674 5.355550 43 H 7.582526 8.339967 2.220426 8.924871 9.593251 44 H 5.794315 4.888782 7.956050 6.362372 5.527993 45 H 9.254824 9.552121 2.745107 10.623686 10.892624 46 H 7.371389 6.637313 2.671093 8.625695 7.994841 47 H 11.260840 11.187172 4.655543 12.627787 12.564465 48 H 9.793141 8.846783 4.630079 11.020858 10.172436 21 22 23 24 25 21 C 0.000000 22 C 6.881897 0.000000 23 C 5.063881 8.855659 0.000000 24 C 7.827622 2.538461 9.809948 0.000000 25 C 2.090980 7.665357 5.625292 7.948201 0.000000 26 C 8.869116 3.026383 11.110370 1.403718 9.062855 27 C 7.996372 3.776909 9.773109 1.403218 7.763390 28 C 9.908400 4.409871 12.216128 2.425840 9.888817 29 C 9.132453 4.958868 11.008137 2.426748 8.707943 30 C 10.032677 5.218559 12.175434 2.803578 9.731590 31 C 11.259278 6.623475 13.446254 4.232193 10.808429 32 H 4.945082 4.212170 4.845078 5.688501 6.036409 33 H 3.200938 3.826931 6.131358 4.664278 3.871316 34 H 2.646437 4.615829 5.108658 6.064877 4.137498 35 H 6.403972 4.873250 5.722726 4.902774 6.523931 36 H 6.147268 5.781243 4.315747 6.398493 6.582056 37 H 7.005554 4.632305 5.935098 5.352401 7.591964 38 H 3.674879 5.668577 5.125126 5.630431 3.138569 39 H 4.680242 7.284714 3.372950 7.430687 4.273566 40 H 5.044404 8.517358 2.162736 9.989482 6.329234 41 H 5.767358 9.439578 2.145524 9.847002 5.532914 42 H 1.081130 6.952292 5.157148 8.219132 3.150568 43 H 7.618039 1.080610 9.826925 2.948441 8.470728 44 H 3.136696 8.482497 6.216921 8.509222 1.081487 45 H 9.018221 2.729620 11.352677 2.165551 9.438681 46 H 7.395877 4.042903 8.870599 2.147512 7.057225 47 H 10.758803 5.069038 13.205098 3.408739 10.799439 48 H 9.461250 5.900691 11.162491 3.409931 8.811475 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412601 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808405 6.143532 8.076901 7.522888 8.394713 33 H 5.737266 4.985735 6.842638 6.223842 7.057540 34 H 7.087429 6.532002 8.309346 7.839606 8.647173 35 H 6.243213 4.689243 7.183886 5.876886 7.031754 36 H 7.694178 6.366653 8.754330 7.608173 8.721870 37 H 6.515651 5.540838 7.612571 6.793006 7.738450 38 H 6.950301 5.295644 7.808284 6.372827 7.561286 39 H 8.816587 7.037923 9.704901 8.114791 9.397450 40 H 11.155673 10.252749 12.394141 11.584679 12.596351 41 H 11.226103 9.504234 12.161903 10.585119 11.875160 42 H 9.192541 8.548006 10.311983 9.739927 10.566393 43 H 2.918969 4.322939 4.254899 5.323129 5.299482 44 H 9.622535 8.174591 10.336506 8.997658 10.053755 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375644 3.252962 0.000000 34 H 10.008988 2.605514 1.778923 0.000000 35 H 8.273436 3.059628 4.266718 4.747886 0.000000 36 H 10.001513 2.495852 4.718874 4.526874 1.776025 37 H 9.047400 2.476030 4.855840 4.878030 1.774296 38 H 8.729650 4.034592 2.598105 3.460081 3.490689 39 H 10.546905 4.319928 4.529529 4.581903 3.540353 40 H 13.954418 4.494531 6.149402 4.651210 6.434442 41 H 13.020486 5.807070 6.601173 6.116758 5.550741 42 H 11.839111 4.907537 3.584443 2.546365 6.838153 43 H 6.633718 5.144526 4.666041 5.396507 5.930010 44 H 11.033629 6.968096 4.765888 5.189771 7.119255 45 H 4.581221 6.840293 5.920877 7.093345 6.713332 46 H 4.596592 5.578239 4.518531 6.038789 3.823274 47 H 2.676192 8.953784 7.720515 9.141054 8.206134 48 H 2.676154 8.052309 6.726695 8.371826 6.088254 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174314 4.711906 2.413977 0.000000 40 H 4.929040 6.135528 6.056553 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410180 7.181038 4.505613 5.348154 4.682231 43 H 6.816213 5.593060 6.662758 8.345199 9.357186 44 H 7.267646 8.338406 3.663385 4.659111 7.148407 45 H 8.007999 6.736609 7.464747 9.317926 11.190499 46 H 5.532224 4.920525 4.403419 6.025998 9.500982 47 H 9.741802 8.530498 8.831853 10.759915 13.294360 48 H 7.851300 7.199926 6.471383 8.093541 11.928985 41 42 43 44 45 41 H 0.000000 42 H 6.227508 0.000000 43 H 10.484700 7.616161 0.000000 44 H 5.801605 4.167719 9.289873 0.000000 45 H 11.662308 9.219334 2.255150 10.080865 0.000000 46 H 8.488836 8.010687 4.795832 7.443705 4.298394 47 H 13.211268 11.115096 4.702438 11.253925 2.452105 48 H 10.531219 10.157234 6.345182 8.983292 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743430 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709828102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3428. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3112 335. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2612 2126. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000009 -0.000001523 -0.000000973 2 9 -0.000000084 -0.000000420 -0.000000391 3 9 -0.000000383 0.000001971 -0.000000068 4 8 -0.000000027 0.000000697 0.000000282 5 7 0.000000603 -0.000000159 0.000001391 6 7 -0.000000083 -0.000000329 -0.000000637 7 7 0.000000048 0.000000263 0.000001838 8 7 0.000000435 0.000000063 0.000002121 9 7 0.000000158 -0.000000512 0.000000043 10 6 0.000000043 0.000000249 0.000000051 11 6 -0.000000240 -0.000000016 -0.000000857 12 6 0.000000192 -0.000000246 0.000000689 13 6 -0.000000124 0.000000728 -0.000000042 14 6 -0.000000512 0.000000692 -0.000001337 15 6 -0.000000135 -0.000000572 -0.000000819 16 6 -0.000000141 0.000000374 -0.000000199 17 6 -0.000000252 0.000001548 0.000000171 18 6 0.000000035 -0.000001025 -0.000000631 19 6 -0.000000228 0.000000771 -0.000000227 20 6 -0.000000316 0.000001985 0.000000208 21 6 0.000000734 -0.000000392 0.000001733 22 6 0.000000076 -0.000001804 -0.000001031 23 6 -0.000000301 0.000001599 -0.000000057 24 6 -0.000000016 -0.000000975 -0.000000584 25 6 0.000000786 0.000000848 0.000002596 26 6 0.000000136 -0.000001573 -0.000000676 27 6 -0.000000005 -0.000000210 -0.000000271 28 6 0.000000175 -0.000001469 -0.000000598 29 6 0.000000049 -0.000000074 -0.000000075 30 6 0.000000090 -0.000000719 -0.000000253 31 6 -0.000000068 -0.000000720 -0.000000015 32 1 -0.000000229 -0.000000316 -0.000001032 33 1 0.000000288 -0.000000669 0.000000653 34 1 0.000000276 -0.000000818 0.000000348 35 1 -0.000000465 0.000001012 -0.000001127 36 1 -0.000000576 0.000001107 -0.000001314 37 1 -0.000000593 0.000000456 -0.000001895 38 1 0.000000055 0.000000875 0.000000860 39 1 -0.000000247 0.000001858 0.000000377 40 1 -0.000000208 0.000000466 -0.000000413 41 1 -0.000000402 0.000002611 0.000000336 42 1 0.000000546 -0.000000811 0.000001599 43 1 0.000000143 -0.000002341 -0.000001050 44 1 0.000000582 0.000000953 0.000002871 45 1 0.000000180 -0.000002206 -0.000000892 46 1 -0.000000112 0.000000293 -0.000000194 47 1 0.000000193 -0.000001998 -0.000000614 48 1 -0.000000069 0.000000479 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002871 RMS 0.000000899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000056 Search for a local minimum. Step number 225 out of a maximum of 288 All quantities 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= 6.05D-11 DEPred=-2.75D-11 R=-2.20D+00 Trust test=-2.20D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-6.20383291D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47788 0.52212 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 -0.00000 0.00000 2.04304 R39 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 -0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 -0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 0.00000 2.05015 R45 2.61893 -0.00000 -0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 0.00000 2.04864 R47 2.65178 -0.00000 -0.00000 0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 -0.00000 0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 -0.00000 0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 -0.00000 0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 -0.00000 0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 -0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 -0.00000 0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 -0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 -0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 -0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 -0.00000 0.00000 -0.00000 1.92022 A19 1.89922 0.00000 -0.00000 0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 -0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 -0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 -0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 -0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 -0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 -0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 -0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 -0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 -0.00000 0.00000 1.98159 A37 2.10868 0.00000 -0.00000 0.00000 -0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 -0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 -0.00000 0.00000 -0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 -0.00000 0.00000 2.07766 A47 2.20547 0.00000 -0.00000 0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 -0.00000 -0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 -0.00000 -0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 -0.00000 -0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 -0.00000 0.00000 0.00000 1.92297 A58 2.10571 -0.00000 0.00000 -0.00000 0.00000 2.10571 A59 2.25449 -0.00000 -0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 -0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 -0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 -0.00000 0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 -0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 -0.00000 0.00000 2.07189 A66 2.00203 -0.00000 -0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 -0.00000 -0.00000 0.00000 -0.00000 2.10989 A70 2.10173 0.00000 -0.00000 0.00000 -0.00000 2.10173 A71 2.07155 0.00000 0.00000 -0.00000 0.00000 2.07155 A72 2.11072 0.00000 -0.00000 0.00000 -0.00000 2.11072 A73 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-3.13999 0.00000 0.00000 -0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 -0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.488635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595302 2.560097 2 9 0 -3.572668 -1.272260 1.666712 3 9 0 -6.950206 -1.307320 -1.571074 4 8 0 -0.926174 0.488291 -1.189489 5 7 0 -2.337246 2.045231 0.855968 6 7 0 1.552298 -0.731094 0.280554 7 7 0 -2.056186 2.825217 -0.211343 8 7 0 -3.813788 3.660738 0.926662 9 7 0 8.536337 1.812207 -1.368961 10 6 0 -1.598768 -0.113589 -0.111400 11 6 0 -0.842049 -1.436831 0.230530 12 6 0 -1.565813 0.843142 1.104098 13 6 0 -3.049143 -0.441383 -0.492668 14 6 0 -0.675952 -2.318594 -1.010144 15 6 0 0.497082 -1.198520 0.876667 16 6 0 -3.964459 -0.998947 0.401759 17 6 0 -3.519976 -0.193047 -1.784363 18 6 0 2.634597 -0.650795 1.128935 19 6 0 -5.275868 -1.299032 0.071121 20 6 0 -4.827797 -0.476988 -2.166572 21 6 0 -3.386776 2.555510 1.518546 22 6 0 2.388949 -1.078349 2.411133 23 6 0 -5.685240 -1.026160 -1.225827 24 6 0 3.909276 -0.131163 0.612459 25 6 0 -2.971903 3.777371 -0.126791 26 6 0 5.071605 -0.109671 1.399195 27 6 0 3.974876 0.359410 -0.700574 28 6 0 6.261746 0.388724 0.895842 29 6 0 5.160114 0.859874 -1.215752 30 6 0 6.313200 0.878173 -0.418289 31 6 0 7.538596 1.392813 -0.942209 32 1 0 -1.464040 -1.965964 0.958897 33 1 0 -0.528805 1.131598 1.293860 34 1 0 -1.974406 0.369034 1.996212 35 1 0 -0.042106 -1.822161 -1.746422 36 1 0 -1.646867 -2.529391 -1.465645 37 1 0 -0.212387 -3.269217 -0.733918 38 1 0 -1.187107 1.430087 -1.201676 39 1 0 -2.826933 0.228614 -2.503490 40 1 0 -5.949625 -1.729869 0.802059 41 1 0 -5.179904 -0.279693 -3.172798 42 1 0 -3.793322 2.101909 2.411748 43 1 0 3.058310 -1.114284 3.258707 44 1 0 -3.024273 4.579916 -0.849835 45 1 0 5.054328 -0.489645 2.415223 46 1 0 3.078616 0.343155 -1.310256 47 1 0 7.153829 0.399548 1.512863 48 1 0 5.198814 1.237954 -2.231876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610427 4.273331 6.297522 0.000000 5 N 5.076678 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336625 8.720845 3.129018 4.813276 7 N 5.930679 4.755641 6.548142 2.773971 1.351490 8 N 7.158657 4.994024 6.384152 4.783390 2.189757 9 N 9.352238 12.859131 15.798903 9.556364 11.101325 10 C 3.861744 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673149 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916996 14 C 3.916890 4.080605 6.379936 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231484 1.352148 3.591915 3.738332 3.481544 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261435 9.979455 4.399057 5.662357 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406452 4.111189 2.355565 4.136317 4.658346 21 C 5.961504 3.835144 6.096330 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138958 5.874708 23 C 7.499629 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641534 11.139099 5.197338 6.619292 25 C 7.073812 5.392248 6.615658 4.016513 2.090195 26 C 4.702538 8.726204 12.441094 6.559894 7.734970 27 C 4.976473 8.076622 11.085720 4.927063 6.716226 28 C 6.077493 10.003440 13.546879 7.484966 8.757183 29 C 6.293999 9.440132 12.307837 6.097678 7.868132 30 C 6.766618 10.329665 13.491598 7.290768 8.821335 31 C 8.191202 11.720463 14.751663 8.516551 10.059390 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272553 3.896493 7.442484 2.595914 2.072904 34 H 3.416600 2.314488 6.347777 3.355846 2.059476 35 H 4.387106 4.941330 6.929477 2.535733 5.195846 36 H 4.784284 3.885968 5.443342 3.114814 5.176260 37 H 3.821654 4.587194 7.067395 3.851740 5.940212 38 H 5.206640 4.606651 6.390866 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869986 3.462482 6.119774 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183108 6.698337 44 H 8.006797 6.393881 7.112854 4.610724 3.131517 45 H 4.433281 8.694701 12.675489 7.051009 7.968202 46 H 4.908832 7.464013 10.167073 4.009239 6.076278 47 H 6.775795 10.857088 14.537808 8.520390 9.655065 48 H 7.117699 9.921646 12.430357 6.258119 8.184050 6 7 8 9 10 6 N 0.000000 7 N 5.090232 0.000000 8 N 6.964231 2.254399 0.000000 9 N 7.613547 10.703636 12.696950 0.000000 10 C 3.234835 2.975870 4.497713 10.392811 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588740 2.428883 3.608840 10.445504 1.547208 13 C 4.674939 3.425753 4.407559 11.835113 1.535057 14 C 3.025088 5.385343 7.024930 10.102403 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317595 4.691576 12.934757 2.577534 17 C 5.502848 3.704995 4.720978 12.228994 2.548756 18 C 1.377523 5.990196 7.759632 6.865595 4.443917 19 C 6.854944 5.239806 5.241082 14.231327 3.867771 20 C 6.838027 4.733847 5.264702 13.582220 3.844791 21 C 6.060432 2.199029 1.324460 12.290274 3.602469 22 C 2.315154 6.471045 7.945850 7.773983 4.816204 23 C 7.398527 5.388164 5.486579 14.502761 4.332895 24 C 2.454675 6.708619 8.609469 5.395591 5.555433 25 C 6.400045 1.323738 1.353564 11.740717 4.126173 26 C 3.744736 7.874821 9.663823 4.833288 6.839283 27 C 2.832084 6.534008 8.614520 4.833662 5.624622 28 C 4.879700 8.737869 10.593555 3.511325 7.940689 29 C 4.217399 7.546284 9.641872 3.511309 6.917349 30 C 5.073885 8.595372 10.588080 2.592014 7.979787 31 C 6.468531 9.728606 11.726584 1.163399 9.297898 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971093 2.732558 4.162030 9.472626 2.161034 34 H 4.073254 3.303456 3.919512 11.130268 2.194551 35 H 2.800211 5.292552 7.171690 9.324205 2.831203 36 H 4.064202 5.514765 6.981143 11.070522 2.769908 37 H 3.253511 6.388646 7.984477 10.137274 3.502509 38 H 3.791048 1.918970 4.050318 9.732388 1.934193 39 H 5.277272 3.548286 4.951696 11.529043 2.710643 40 H 7.586063 6.077389 5.799652 15.069928 4.730404 41 H 7.579706 5.307381 5.847977 13.991610 4.714263 42 H 6.414323 3.228223 2.153102 12.899542 4.011330 43 H 3.359212 7.329324 8.687060 7.745221 5.835015 44 H 7.101380 2.103291 2.150387 11.898631 4.960478 45 H 4.108446 8.273245 9.903786 5.634089 7.126636 46 H 2.452414 5.808135 7.969655 5.652281 4.850134 47 H 5.845861 9.678901 11.457208 3.494545 8.916810 48 H 4.846291 7.696557 9.852576 3.494774 7.247773 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587004 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582793 7.052456 5.333106 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711949 8.344802 6.612010 4.731268 27 C 5.224577 5.847228 7.072576 5.375662 4.124305 28 C 7.364727 7.843503 9.450380 7.687263 5.979220 29 C 6.587302 7.114779 8.343142 6.648654 5.509907 30 C 7.548364 8.024819 9.455168 7.708298 6.310055 31 C 8.922859 9.347714 10.754839 9.014319 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626443 43 H 4.948403 5.464099 7.199069 5.798118 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359034 6.879073 8.609553 6.922016 4.861909 46 H 4.573182 5.258309 6.231644 4.612132 3.718026 47 H 8.303658 8.740482 10.432159 8.663679 6.875380 48 H 7.050528 7.552799 8.594988 6.975281 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299013 6.832944 4.530033 4.985247 22 C 6.664059 7.300776 1.373746 8.017092 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174915 25 C 4.906907 4.337297 7.253849 5.578287 5.069973 26 C 9.134339 9.162819 2.510949 10.499932 10.528427 27 C 8.129780 7.592932 2.482733 9.429858 8.963023 28 C 10.331748 10.158939 3.780363 11.689535 11.537149 29 C 9.451423 8.762187 3.762700 10.734368 10.121741 30 C 10.479805 9.985240 4.273612 11.801959 11.358467 31 C 11.825693 11.203400 5.702207 13.133291 12.566737 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634726 5.471532 5.748345 34 H 2.893779 4.122798 4.799492 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023046 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790499 7.109228 4.386670 5.355545 43 H 7.582529 8.339969 2.220425 8.924873 9.593253 44 H 5.794321 4.888787 7.956046 6.362380 5.528000 45 H 9.254834 9.552130 2.745106 10.623694 10.892631 46 H 7.371373 6.637297 2.671093 8.625682 7.994829 47 H 11.260847 11.187179 4.655543 12.627793 12.564471 48 H 9.793127 8.846770 4.630079 11.020847 10.172425 21 22 23 24 25 21 C 0.000000 22 C 6.881906 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827617 2.538461 9.809947 0.000000 25 C 2.090980 7.665363 5.625299 7.948192 0.000000 26 C 8.869140 3.026384 11.110374 1.403718 9.062877 27 C 7.996329 3.776908 9.773103 1.403218 7.763338 28 C 9.908416 4.409871 12.216131 2.425840 9.888831 29 C 9.132410 4.958867 11.008130 2.426748 8.707889 30 C 10.032663 5.218558 12.175432 2.803578 9.731569 31 C 11.259260 6.623474 13.446252 4.232192 10.808404 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826937 6.131359 4.664272 3.871316 34 H 2.646437 4.615836 5.108658 6.064873 4.137499 35 H 6.403970 4.873248 5.722726 4.902777 6.523930 36 H 6.147267 5.781240 4.315747 6.398495 6.582058 37 H 7.005553 4.632299 5.935098 5.352404 7.591964 38 H 3.674878 5.668581 5.125128 5.630427 3.138569 39 H 4.680240 7.284716 3.372950 7.430686 4.273569 40 H 5.044405 8.517359 2.162736 9.989481 6.329240 41 H 5.767356 9.439580 2.145524 9.847001 5.532919 42 H 1.081130 6.952302 5.157143 8.219128 3.150568 43 H 7.618050 1.080610 9.826926 2.948440 8.470735 44 H 3.136696 8.482502 6.216929 8.509211 1.081487 45 H 9.018273 2.729622 11.352684 2.165551 9.438731 46 H 7.395805 4.042901 8.870588 2.147512 7.057139 47 H 10.758836 5.069039 13.205103 3.408739 10.799472 48 H 9.461183 5.900689 11.162481 3.409931 8.811393 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143535 8.076900 7.522891 8.394714 33 H 5.737285 4.985698 6.842650 6.223808 7.057528 34 H 7.087444 6.531975 8.309356 7.839580 8.647164 35 H 6.243202 4.689264 7.183879 5.876906 7.031760 36 H 7.694168 6.366671 8.754323 7.608190 8.721875 37 H 6.515633 5.540868 7.612559 6.793035 7.738458 38 H 6.950314 5.295614 7.808292 6.372798 7.561277 39 H 8.816592 7.037914 9.704905 8.114782 9.397447 40 H 11.155677 10.252742 12.394144 11.584672 12.596348 41 H 11.226106 9.504228 12.161906 10.585113 11.875159 42 H 9.192566 8.547968 10.312001 9.739888 10.566381 43 H 2.918971 4.322936 4.254899 5.323126 5.299480 44 H 9.622557 8.174536 10.336519 8.997600 10.053732 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375630 3.252961 0.000000 34 H 10.008978 2.605515 1.778923 0.000000 35 H 8.273442 3.059628 4.266718 4.747886 0.000000 36 H 10.001519 2.495852 4.718873 4.526875 1.776025 37 H 9.047410 2.476030 4.855839 4.878031 1.774296 38 H 8.729639 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319927 4.529530 4.581903 3.540352 40 H 13.954415 4.494531 6.149403 4.651210 6.434442 41 H 13.020485 5.807069 6.601174 6.116757 5.550741 42 H 11.839096 4.907537 3.584445 2.546366 6.838152 43 H 6.633716 5.144526 4.666048 5.396514 5.930007 44 H 11.033601 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840288 5.920917 7.093378 6.713310 46 H 4.596591 5.578245 4.518467 6.038744 3.823316 47 H 2.676191 8.953781 7.720539 9.141074 8.206120 48 H 2.676153 8.052314 6.726644 8.371788 6.088285 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929040 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348150 4.682228 43 H 6.816210 5.593054 6.662763 8.345201 9.357188 44 H 7.267648 8.338407 3.663386 4.659115 7.148415 45 H 8.007978 6.736572 7.464774 9.317935 11.190507 46 H 5.532256 4.920579 4.403363 6.025981 9.500971 47 H 9.741788 8.530475 8.831871 10.759922 13.294366 48 H 7.851328 7.199970 6.471338 8.093526 11.928974 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484702 7.616173 0.000000 44 H 5.801613 4.167719 9.289879 0.000000 45 H 11.662314 9.219386 2.255156 10.080915 0.000000 46 H 8.488826 8.010622 4.795828 7.443614 4.298394 47 H 13.211274 11.115131 4.702439 11.253958 2.452105 48 H 10.531210 10.157173 6.345178 8.983202 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710316826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1294. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3518 2981. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1294. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000029 -0.000001584 -0.000001074 2 9 -0.000000040 -0.000000397 -0.000000407 3 9 -0.000000398 0.000001974 -0.000000072 4 8 -0.000000066 0.000000796 0.000000324 5 7 0.000000277 -0.000000181 0.000001536 6 7 -0.000000252 -0.000000459 -0.000000611 7 7 0.000000531 0.000000548 0.000001531 8 7 0.000000760 -0.000000138 0.000002507 9 7 0.000000158 -0.000000532 0.000000039 10 6 -0.000000053 0.000000269 0.000000024 11 6 -0.000000189 0.000000002 -0.000000750 12 6 0.000000319 -0.000000519 0.000000563 13 6 -0.000000147 0.000000772 0.000000025 14 6 -0.000000481 0.000000692 -0.000001312 15 6 -0.000000016 -0.000000532 -0.000000867 16 6 -0.000000129 0.000000398 -0.000000235 17 6 -0.000000214 0.000001566 0.000000228 18 6 -0.000000043 -0.000001033 -0.000000826 19 6 -0.000000194 0.000000778 -0.000000228 20 6 -0.000000323 0.000001993 0.000000160 21 6 0.000000373 -0.000000134 0.000001751 22 6 0.000000070 -0.000001776 -0.000000832 23 6 -0.000000319 0.000001571 -0.000000018 24 6 0.000000076 -0.000000945 -0.000000547 25 6 0.000000463 0.000000574 0.000002467 26 6 0.000000208 -0.000001553 -0.000000643 27 6 -0.000000013 -0.000000194 -0.000000369 28 6 0.000000144 -0.000001403 -0.000000681 29 6 0.000000172 -0.000000110 -0.000000036 30 6 0.000000170 -0.000000703 -0.000000281 31 6 -0.000000213 -0.000000760 0.000000057 32 1 -0.000000211 -0.000000312 -0.000001041 33 1 0.000000299 -0.000000629 0.000000640 34 1 0.000000244 -0.000000816 0.000000354 35 1 -0.000000497 0.000000992 -0.000001091 36 1 -0.000000561 0.000001089 -0.000001332 37 1 -0.000000607 0.000000457 -0.000001912 38 1 0.000000061 0.000000894 0.000000886 39 1 -0.000000249 0.000001873 0.000000362 40 1 -0.000000200 0.000000466 -0.000000418 41 1 -0.000000405 0.000002617 0.000000323 42 1 0.000000612 -0.000000775 0.000001480 43 1 0.000000191 -0.000002331 -0.000000988 44 1 0.000000620 0.000000937 0.000002869 45 1 0.000000144 -0.000002151 -0.000000864 46 1 -0.000000123 0.000000245 -0.000000201 47 1 0.000000164 -0.000001964 -0.000000595 48 1 -0.000000084 0.000000429 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002869 RMS 0.000000897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000047 Search for a local minimum. Step number 226 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= 2.55D-11 DEPred=-2.49D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 8.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.93235712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57153 0.42847 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 -0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 -0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 0.00000 -0.00000 2.55519 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 -0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 0.00000 2.95215 R17 2.92380 0.00000 -0.00000 0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 -0.00000 0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 -0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 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-0.00000 -3.13999 D115 3.14000 0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 -0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.675148D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595300 2.560096 2 9 0 -3.572668 -1.272264 1.666709 3 9 0 -6.950205 -1.307318 -1.571079 4 8 0 -0.926175 0.488296 -1.189486 5 7 0 -2.337248 2.045229 0.855974 6 7 0 1.552298 -0.731094 0.280553 7 7 0 -2.056189 2.825218 -0.211335 8 7 0 -3.813793 3.660734 0.926672 9 7 0 8.536341 1.812198 -1.368965 10 6 0 -1.598769 -0.113588 -0.111399 11 6 0 -0.842049 -1.436829 0.230528 12 6 0 -1.565814 0.843140 1.104101 13 6 0 -3.049142 -0.441382 -0.492668 14 6 0 -0.675951 -2.318590 -1.010148 15 6 0 0.497082 -1.198520 0.876665 16 6 0 -3.964459 -0.998948 0.401757 17 6 0 -3.519975 -0.193042 -1.784363 18 6 0 2.634597 -0.650793 1.128934 19 6 0 -5.275868 -1.299033 0.071118 20 6 0 -4.827796 -0.476983 -2.166573 21 6 0 -3.386780 2.555505 1.518553 22 6 0 2.388948 -1.078347 2.411132 23 6 0 -5.685239 -1.026158 -1.225830 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971907 3.777371 -0.126780 26 6 0 5.071601 -0.109650 1.399202 27 6 0 3.974883 0.359388 -0.700583 28 6 0 6.261742 0.388742 0.895848 29 6 0 5.160122 0.859849 -1.215762 30 6 0 6.313202 0.878168 -0.418292 31 6 0 7.538598 1.392805 -0.942213 32 1 0 -1.464039 -1.965965 0.958893 33 1 0 -0.528807 1.131597 1.293864 34 1 0 -1.974407 0.369030 1.996214 35 1 0 -0.042105 -1.822155 -1.746425 36 1 0 -1.646866 -2.529386 -1.465649 37 1 0 -0.212385 -3.269213 -0.733925 38 1 0 -1.187108 1.430092 -1.201671 39 1 0 -2.826933 0.228621 -2.503488 40 1 0 -5.949624 -1.729873 0.802054 41 1 0 -5.179903 -0.279686 -3.172799 42 1 0 -3.793325 2.101901 2.411754 43 1 0 3.058310 -1.114283 3.258707 44 1 0 -3.024277 4.579919 -0.849822 45 1 0 5.054319 -0.489605 2.415237 46 1 0 3.078628 0.343117 -1.310271 47 1 0 7.153821 0.399583 1.512875 48 1 0 5.198827 1.237911 -2.231892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076675 3.631710 6.197542 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129018 4.813279 7 N 5.930676 4.755641 6.548141 2.773972 1.351491 8 N 7.158653 4.994023 6.384151 4.783391 2.189757 9 N 9.352238 12.859134 15.798902 9.556365 11.101333 10 C 3.861742 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673145 2.969668 6.385352 2.407405 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916892 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231484 1.352148 3.591915 3.738332 3.481543 17 C 6.260152 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261436 9.979455 4.399056 5.662358 19 C 6.538939 2.333992 2.345268 4.868624 4.520572 20 C 7.406452 4.111189 2.355565 4.136317 4.658345 21 C 5.961500 3.835143 6.096329 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138956 5.874707 23 C 7.499629 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641536 11.139099 5.197339 6.619295 25 C 7.073808 5.392248 6.615657 4.016513 2.090195 26 C 4.702538 8.726203 12.441093 6.559890 7.734963 27 C 4.976474 8.076626 11.085722 4.927069 6.716244 28 C 6.077493 10.003439 13.546878 7.484963 8.757179 29 C 6.294000 9.440136 12.307838 6.097684 7.868150 30 C 6.766619 10.329667 13.491598 7.290769 8.821342 31 C 8.191202 11.720466 14.751663 8.516552 10.059397 32 H 2.768309 2.329923 6.077219 3.305788 4.106430 33 H 3.272549 3.896493 7.442484 2.595914 2.072904 34 H 3.416597 2.314489 6.347778 3.355846 2.059476 35 H 4.387107 4.941329 6.929476 2.535733 5.195846 36 H 4.784286 3.885967 5.443342 3.114814 5.176260 37 H 3.821657 4.587194 7.067395 3.851740 5.940212 38 H 5.206637 4.606651 6.390865 0.977350 2.436211 39 H 6.469804 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451323 42 H 5.869983 3.462481 6.119773 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183106 6.698335 44 H 8.006793 6.393880 7.112852 4.610725 3.131517 45 H 4.433281 8.694697 12.675487 7.051002 7.968184 46 H 4.908833 7.464021 10.167076 4.009252 6.076308 47 H 6.775795 10.857085 14.537806 8.520384 9.655054 48 H 7.117699 9.921653 12.430359 6.258129 8.184077 6 7 8 9 10 6 N 0.000000 7 N 5.090235 0.000000 8 N 6.964234 2.254399 0.000000 9 N 7.613546 10.703644 12.696961 0.000000 10 C 3.234836 2.975870 4.497713 10.392813 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588742 2.428883 3.608840 10.445509 1.547208 13 C 4.674940 3.425753 4.407558 11.835114 1.535057 14 C 3.025086 5.385344 7.024930 10.102399 2.553699 15 C 1.298968 4.888088 6.496036 8.873384 2.558503 16 C 5.524586 4.317595 4.691575 12.934759 2.577534 17 C 5.502848 3.704994 4.720977 12.228994 2.548756 18 C 1.377523 5.990197 7.759634 6.865595 4.443917 19 C 6.854945 5.239805 5.241081 14.231328 3.867771 20 C 6.838027 4.733846 5.264701 13.582219 3.844791 21 C 6.060435 2.199029 1.324460 12.290283 3.602469 22 C 2.315154 6.471043 7.945848 7.773983 4.816203 23 C 7.398527 5.388164 5.486578 14.502761 4.332895 24 C 2.454675 6.708622 8.609473 5.395591 5.555434 25 C 6.400047 1.323738 1.353564 11.740728 4.126173 26 C 3.744737 7.874812 9.663814 4.833288 6.839280 27 C 2.832083 6.534028 8.614541 4.833662 5.624628 28 C 4.879701 8.737863 10.593549 3.511325 7.940687 29 C 4.217398 7.546303 9.641894 3.511309 6.917355 30 C 5.073885 8.595379 10.588088 2.592014 7.979789 31 C 6.468530 9.728614 11.726594 1.163399 9.297900 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971097 2.732558 4.162030 9.472633 2.161034 34 H 4.073256 3.303456 3.919512 11.130273 2.194551 35 H 2.800210 5.292552 7.171690 9.324201 2.831203 36 H 4.064201 5.514765 6.981143 11.070519 2.769908 37 H 3.253509 6.388646 7.984477 10.137268 3.502509 38 H 3.791050 1.918970 4.050319 9.732391 1.934193 39 H 5.277272 3.548286 4.951696 11.529043 2.710643 40 H 7.586064 6.077388 5.799651 15.069929 4.730404 41 H 7.579706 5.307380 5.847976 13.991609 4.714263 42 H 6.414325 3.228223 2.153102 12.899551 4.011330 43 H 3.359212 7.329322 8.687058 7.745222 5.835014 44 H 7.101383 2.103291 2.150387 11.898642 4.960478 45 H 4.108448 8.273225 9.903764 5.634089 7.126630 46 H 2.452413 5.808169 7.969689 5.652280 4.850145 47 H 5.845862 9.678889 11.457194 3.494545 8.916806 48 H 4.846290 7.696587 9.852609 3.494774 7.247782 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814344 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439587 22 C 3.914446 4.587002 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582796 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172394 6.711943 8.344800 6.612014 4.731268 27 C 5.224576 5.847241 7.072581 5.375654 4.124304 28 C 7.364727 7.843500 9.450378 7.687265 5.979220 29 C 6.587301 7.114792 8.343146 6.648646 5.509907 30 C 7.548363 8.024824 9.455170 7.708295 6.310055 31 C 8.922858 9.347719 10.754840 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223274 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931636 6.400639 5.626444 43 H 4.948403 5.464097 7.199068 5.798119 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359036 6.879059 8.609548 6.922026 4.861910 46 H 4.573180 5.258332 6.231651 4.612116 3.718025 47 H 8.303659 8.740473 10.432156 8.663684 6.875381 48 H 7.050527 7.552818 8.594994 6.975269 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832945 4.530032 4.985246 22 C 6.664059 7.300776 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274905 9.174915 25 C 4.906907 4.337296 7.253851 5.578286 5.069972 26 C 9.134337 9.162817 2.510949 10.499930 10.528426 27 C 8.129784 7.592935 2.482733 9.429861 8.963025 28 C 10.331747 10.158937 3.780363 11.689534 11.537147 29 C 9.451427 8.762190 3.762700 10.734371 10.121743 30 C 10.479807 9.985240 4.273612 11.801960 11.358467 31 C 11.825695 11.203400 5.702207 13.133292 12.566737 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139902 4.491908 3.634727 5.471532 5.748345 34 H 2.893780 4.122798 4.799494 4.169900 5.117261 35 H 4.547220 3.840707 4.099330 5.565014 4.988873 36 H 3.346742 3.011415 5.347139 4.128568 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699276 4.790499 7.109229 4.386669 5.355544 43 H 7.582529 8.339968 2.220425 8.924874 9.593252 44 H 5.794320 4.888787 7.956047 6.362379 5.527999 45 H 9.254830 9.552126 2.745107 10.623692 10.892628 46 H 7.371380 6.637303 2.671093 8.625687 7.994833 47 H 11.260844 11.187176 4.655543 12.627791 12.564468 48 H 9.793133 8.846775 4.630079 11.020851 10.172428 21 22 23 24 25 21 C 0.000000 22 C 6.881905 0.000000 23 C 5.063879 8.855660 0.000000 24 C 7.827620 2.538461 9.809947 0.000000 25 C 2.090980 7.665361 5.625298 7.948195 0.000000 26 C 8.869132 3.026384 11.110373 1.403718 9.062868 27 C 7.996348 3.776909 9.773105 1.403218 7.763360 28 C 9.908410 4.409872 12.216129 2.425840 9.888824 29 C 9.132429 4.958867 11.008133 2.426748 8.707911 30 C 10.032670 5.218559 12.175433 2.803578 9.731578 31 C 11.259268 6.623474 13.446252 4.232192 10.808413 32 H 4.945082 4.212170 4.845078 5.688501 6.036411 33 H 3.200939 3.826935 6.131359 4.664276 3.871316 34 H 2.646437 4.615835 5.108658 6.064876 4.137499 35 H 6.403970 4.873249 5.722725 4.902775 6.523931 36 H 6.147266 5.781241 4.315746 6.398494 6.582058 37 H 7.005553 4.632301 5.935098 5.352402 7.591964 38 H 3.674878 5.668579 5.125127 5.630428 3.138569 39 H 4.680239 7.284715 3.372950 7.430686 4.273568 40 H 5.044403 8.517360 2.162736 9.989482 6.329239 41 H 5.767355 9.439579 2.145524 9.847001 5.532918 42 H 1.081130 6.952301 5.157142 8.219132 3.150568 43 H 7.618048 1.080610 9.826927 2.948441 8.470733 44 H 3.136696 8.482500 6.216928 8.509215 1.081487 45 H 9.018253 2.729622 11.352681 2.165551 9.438710 46 H 7.395836 4.042902 8.870592 2.147512 7.057175 47 H 10.758824 5.069038 13.205101 3.408739 10.799457 48 H 9.461212 5.900690 11.162484 3.409931 8.811427 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522889 8.394713 33 H 5.737278 4.985714 6.842646 6.223823 7.057534 34 H 7.087439 6.531988 8.309353 7.839592 8.647168 35 H 6.243206 4.689255 7.183882 5.876897 7.031757 36 H 7.694172 6.366663 8.754326 7.608182 8.721872 37 H 6.515640 5.540855 7.612563 6.793022 7.738454 38 H 6.950308 5.295626 7.808288 6.372810 7.561280 39 H 8.816589 7.037917 9.704903 8.114785 9.397447 40 H 11.155676 10.252745 12.394144 11.584675 12.596350 41 H 11.226104 9.504229 12.161904 10.585114 11.875158 42 H 9.192559 8.547986 10.311996 9.739907 10.566389 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622547 8.174558 10.336512 8.997623 10.053740 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375637 3.252961 0.000000 34 H 10.008983 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526874 1.776025 37 H 9.047405 2.476030 4.855840 4.878031 1.774296 38 H 8.729642 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319927 4.529529 4.581903 3.540352 40 H 13.954416 4.494531 6.149403 4.651211 6.434442 41 H 13.020484 5.807070 6.601174 6.116758 5.550740 42 H 11.839104 4.907536 3.584445 2.546366 6.838151 43 H 6.633717 5.144526 4.666046 5.396513 5.930008 44 H 11.033611 6.968098 4.765887 5.189772 7.119255 45 H 4.581220 6.840290 5.920901 7.093365 6.713319 46 H 4.596591 5.578242 4.518495 6.038764 3.823298 47 H 2.676191 8.953783 7.720529 9.141066 8.206126 48 H 2.676153 8.052311 6.726666 8.371805 6.088272 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929039 6.135528 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410176 7.181037 4.505611 5.348149 4.682227 43 H 6.816211 5.593056 6.662761 8.345200 9.357188 44 H 7.267649 8.338407 3.663386 4.659115 7.148413 45 H 8.007987 6.736587 7.464762 9.317931 11.190505 46 H 5.532242 4.920555 4.403386 6.025987 9.500975 47 H 9.741794 8.530484 8.831863 10.759918 13.294364 48 H 7.851316 7.199950 6.471356 8.093531 11.928979 41 42 43 44 45 41 H 0.000000 42 H 6.227502 0.000000 43 H 10.484701 7.616172 0.000000 44 H 5.801612 4.167719 9.289877 0.000000 45 H 11.662311 9.219367 2.255153 10.080893 0.000000 46 H 8.488829 8.010650 4.795830 7.443651 4.298394 47 H 13.211271 11.115119 4.702439 11.253943 2.452105 48 H 10.531212 10.157200 6.345180 8.983238 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709746528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3511 2965. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 3.90D-15 for 350 253. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 -0.000001570 -0.000001049 2 9 -0.000000037 -0.000000396 -0.000000396 3 9 -0.000000380 0.000001977 -0.000000062 4 8 -0.000000091 0.000000842 0.000000313 5 7 0.000000418 -0.000000063 0.000001258 6 7 -0.000000013 -0.000000363 -0.000000688 7 7 0.000000344 0.000000380 0.000001880 8 7 0.000000566 0.000000152 0.000002445 9 7 0.000000126 -0.000000541 0.000000053 10 6 -0.000000056 0.000000346 0.000000064 11 6 -0.000000230 -0.000000001 -0.000000838 12 6 0.000000185 -0.000000320 0.000000594 13 6 -0.000000126 0.000000752 -0.000000010 14 6 -0.000000485 0.000000671 -0.000001321 15 6 -0.000000159 -0.000000614 -0.000000744 16 6 -0.000000129 0.000000380 -0.000000205 17 6 -0.000000247 0.000001564 0.000000199 18 6 0.000000021 -0.000001070 -0.000000639 19 6 -0.000000225 0.000000778 -0.000000250 20 6 -0.000000320 0.000001981 0.000000192 21 6 0.000000639 -0.000000451 0.000001755 22 6 0.000000070 -0.000001736 -0.000000982 23 6 -0.000000302 0.000001587 -0.000000053 24 6 0.000000001 -0.000000963 -0.000000560 25 6 0.000000645 0.000000484 0.000002349 26 6 0.000000085 -0.000001598 -0.000000660 27 6 -0.000000050 -0.000000224 -0.000000268 28 6 0.000000139 -0.000001502 -0.000000468 29 6 -0.000000059 -0.000000105 -0.000000148 30 6 0.000000088 -0.000000731 -0.000000250 31 6 0.000000140 -0.000000616 -0.000000093 32 1 -0.000000222 -0.000000324 -0.000001019 33 1 0.000000292 -0.000000668 0.000000635 34 1 0.000000261 -0.000000839 0.000000357 35 1 -0.000000486 0.000001007 -0.000001096 36 1 -0.000000570 0.000001092 -0.000001329 37 1 -0.000000600 0.000000446 -0.000001902 38 1 0.000000087 0.000000853 0.000000873 39 1 -0.000000249 0.000001864 0.000000369 40 1 -0.000000200 0.000000467 -0.000000412 41 1 -0.000000397 0.000002612 0.000000334 42 1 0.000000544 -0.000000788 0.000001567 43 1 0.000000134 -0.000002330 -0.000001053 44 1 0.000000590 0.000000974 0.000002865 45 1 0.000000170 -0.000002175 -0.000000896 46 1 -0.000000104 0.000000284 -0.000000193 47 1 0.000000217 -0.000001987 -0.000000601 48 1 -0.000000067 0.000000483 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002865 RMS 0.000000896 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 0.000000024 Search for a local minimum. Step number 227 out of a maximum of 288 All quantities 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= -6.96D-11 DEPred=-8.68D-12 R= 8.02D+00 Trust test= 8.02D+00 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-9.34622648D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 -0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 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2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00000 -0.00000 3.13417 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 -0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 -0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98617 0.00000 0.00000 -0.00000 -0.00000 -0.98617 D11 1.10083 -0.00000 0.00000 -0.00000 -0.00000 1.10083 D12 -3.12433 0.00000 0.00000 -0.00000 -0.00000 -3.12433 D13 2.11781 0.00000 0.00000 -0.00000 -0.00000 2.11781 D14 -2.07837 -0.00000 0.00000 -0.00000 -0.00000 -2.07837 D15 -0.02035 0.00000 0.00000 -0.00000 -0.00000 -0.02035 D16 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D17 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D18 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D19 0.03714 0.00000 0.00000 0.00000 0.00000 0.03714 D20 -0.00776 0.00000 0.00000 0.00000 0.00000 -0.00776 D21 -3.11987 0.00000 0.00000 0.00000 0.00000 -3.11986 D22 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D23 -3.13389 -0.00000 0.00000 0.00000 0.00000 -3.13388 D24 0.00561 0.00000 0.00000 -0.00000 -0.00000 0.00561 D25 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D26 0.00736 0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 -0.00823 -0.00000 0.00000 0.00000 0.00000 -0.00822 D29 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D30 -0.92512 0.00000 0.00000 0.00000 0.00000 -0.92512 D31 1.24543 -0.00000 0.00000 0.00000 0.00000 1.24543 D32 -2.98994 0.00000 0.00000 0.00000 0.00000 -2.98993 D33 -2.99522 0.00000 0.00000 0.00000 0.00000 -2.99522 D34 -0.82468 -0.00000 0.00000 0.00000 0.00000 -0.82468 D35 1.22314 0.00000 0.00000 0.00000 0.00000 1.22314 D36 1.17134 -0.00000 0.00000 0.00000 0.00000 1.17134 D37 -2.94130 -0.00000 0.00000 0.00000 0.00000 -2.94130 D38 -0.89348 0.00000 0.00000 0.00000 0.00000 -0.89348 D39 1.15900 -0.00000 0.00000 -0.00000 -0.00000 1.15900 D40 -0.92547 0.00000 0.00000 -0.00000 -0.00000 -0.92547 D41 -3.02598 -0.00000 0.00000 -0.00000 -0.00000 -3.02598 D42 -3.07281 -0.00000 0.00000 -0.00000 -0.00000 -3.07281 D43 1.12590 0.00000 0.00000 -0.00000 -0.00000 1.12590 D44 -0.97461 0.00000 0.00000 -0.00000 -0.00000 -0.97461 D45 -0.96650 -0.00000 0.00000 -0.00000 -0.00000 -0.96650 D46 -3.05097 -0.00000 0.00000 -0.00000 -0.00000 -3.05097 D47 1.13171 -0.00000 0.00000 -0.00000 -0.00000 1.13171 D48 -3.09828 -0.00000 0.00000 -0.00000 -0.00000 -3.09828 D49 0.04798 0.00000 0.00000 -0.00000 -0.00000 0.04798 D50 1.12400 0.00000 0.00000 0.00000 0.00000 1.12400 D51 -2.01293 0.00000 0.00000 0.00000 0.00000 -2.01293 D52 -0.98887 -0.00000 0.00000 0.00000 0.00000 -0.98887 D53 2.15738 -0.00000 0.00000 0.00000 0.00000 2.15738 D54 1.12337 0.00000 0.00000 -0.00000 -0.00000 1.12337 D55 -0.97954 0.00000 0.00000 -0.00000 -0.00000 -0.97954 D56 -3.06759 0.00000 0.00000 -0.00000 -0.00000 -3.06759 D57 -1.07617 -0.00000 0.00000 -0.00000 -0.00000 -1.07617 D58 3.10410 -0.00000 0.00000 -0.00000 -0.00000 3.10410 D59 1.01605 -0.00000 0.00000 -0.00000 -0.00000 1.01605 D60 -3.12209 0.00000 0.00000 -0.00000 -0.00000 -3.12209 D61 1.05818 0.00000 0.00000 -0.00000 -0.00000 1.05818 D62 -1.02986 0.00000 0.00000 -0.00000 -0.00000 -1.02986 D63 1.92775 0.00000 0.00000 0.00001 0.00001 1.92776 D64 -1.24532 0.00000 0.00000 0.00001 0.00001 -1.24531 D65 -2.17288 0.00000 0.00000 0.00001 0.00001 -2.17288 D66 0.93723 0.00000 0.00000 0.00001 0.00001 0.93723 D67 -0.10993 0.00000 0.00000 0.00001 0.00001 -0.10992 D68 3.00018 0.00000 0.00000 0.00001 0.00001 3.00019 D69 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D70 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D71 3.13491 0.00000 0.00000 -0.00000 -0.00000 3.13491 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D74 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D75 0.00433 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 -3.12887 0.00000 0.00000 0.00000 0.00000 -3.12887 D77 -3.13788 -0.00000 0.00000 -0.00000 -0.00000 -3.13788 D78 0.00365 -0.00000 0.00000 -0.00000 -0.00000 0.00365 D79 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D80 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D81 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D83 3.13217 -0.00000 0.00000 -0.00000 -0.00000 3.13217 D84 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0.00000 0.00000 0.00000 0.00979 D103 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00348 D104 -3.13265 0.00000 0.00000 0.00001 0.00001 -3.13265 D105 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D106 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D108 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 -0.00000 -0.00000 3.13437 D112 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.000028 0.000004 NO Predicted change in Energy=-6.751319D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595304 2.560099 2 9 0 -3.572669 -1.272255 1.666716 3 9 0 -6.950207 -1.307322 -1.571071 4 8 0 -0.926174 0.488286 -1.189492 5 7 0 -2.337243 2.045233 0.855961 6 7 0 1.552297 -0.731093 0.280557 7 7 0 -2.056182 2.825216 -0.211352 8 7 0 -3.813785 3.660741 0.926649 9 7 0 8.536333 1.812216 -1.368958 10 6 0 -1.598768 -0.113591 -0.111400 11 6 0 -0.842050 -1.436832 0.230534 12 6 0 -1.565812 0.843144 1.104095 13 6 0 -3.049143 -0.441385 -0.492667 14 6 0 -0.675953 -2.318599 -1.010138 15 6 0 0.497081 -1.198520 0.876670 16 6 0 -3.964459 -0.998945 0.401762 17 6 0 -3.519976 -0.193052 -1.784363 18 6 0 2.634597 -0.650795 1.128936 19 6 0 -5.275869 -1.299031 0.071125 20 6 0 -4.827797 -0.476994 -2.166571 21 6 0 -3.386774 2.555514 1.518537 22 6 0 2.388950 -1.078351 2.411134 23 6 0 -5.685240 -1.026162 -1.225824 24 6 0 3.909276 -0.131163 0.612461 25 6 0 -2.971898 3.777371 -0.126803 26 6 0 5.071612 -0.109697 1.399187 27 6 0 3.974868 0.359437 -0.700563 28 6 0 6.261752 0.388701 0.895834 29 6 0 5.160105 0.859904 -1.215740 30 6 0 6.313197 0.878178 -0.418287 31 6 0 7.538592 1.392820 -0.942207 32 1 0 -1.464041 -1.965963 0.958902 33 1 0 -0.528803 1.131600 1.293856 34 1 0 -1.974405 0.369039 1.996210 35 1 0 -0.042107 -1.822168 -1.746417 36 1 0 -1.646868 -2.529396 -1.465638 37 1 0 -0.212388 -3.269221 -0.733909 38 1 0 -1.187106 1.430082 -1.201681 39 1 0 -2.826933 0.228605 -2.503491 40 1 0 -5.949626 -1.729865 0.802064 41 1 0 -5.179904 -0.279702 -3.172798 42 1 0 -3.793321 2.101916 2.411740 43 1 0 3.058312 -1.114285 3.258708 44 1 0 -3.024266 4.579915 -0.849849 45 1 0 5.054341 -0.489695 2.415206 46 1 0 3.078603 0.343202 -1.310237 47 1 0 7.153840 0.399505 1.512848 48 1 0 5.198799 1.238006 -2.231856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610429 4.273331 6.297522 0.000000 5 N 5.076683 3.631711 6.197544 2.932419 0.000000 6 N 2.562273 5.336625 8.720844 3.129017 4.813273 7 N 5.930683 4.755643 6.548144 2.773972 1.351490 8 N 7.158663 4.994025 6.384152 4.783390 2.189757 9 N 9.352237 12.859130 15.798902 9.556362 11.101316 10 C 3.861746 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369626 2.393664 3.840773 12 C 3.673153 2.969668 6.385352 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916996 14 C 3.916888 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231485 1.352149 3.591915 3.738332 3.481544 17 C 6.260154 3.616268 3.612973 2.746980 3.657880 18 C 2.537916 6.261435 9.979455 4.399057 5.662356 19 C 6.538940 2.333991 2.345268 4.868624 4.520574 20 C 7.406453 4.111189 2.355565 4.136316 4.658347 21 C 5.961510 3.835144 6.096330 4.202548 1.341979 22 C 1.712090 6.011045 10.155305 5.138959 5.874712 23 C 7.499630 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641534 11.139099 5.197338 6.619289 25 C 7.073817 5.392249 6.615660 4.016513 2.090195 26 C 4.702538 8.726208 12.441095 6.559899 7.734982 27 C 4.976473 8.076617 11.085717 4.927055 6.716206 28 C 6.077493 10.003442 13.546880 7.484970 8.757191 29 C 6.293999 9.440127 12.307834 6.097670 7.868112 30 C 6.766618 10.329663 13.491597 7.290766 8.821329 31 C 8.191202 11.720462 14.751662 8.516549 10.059382 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272558 3.896494 7.442484 2.595914 2.072904 34 H 3.416605 2.314489 6.347778 3.355846 2.059476 35 H 4.387105 4.941331 6.929477 2.535732 5.195846 36 H 4.784283 3.885969 5.443343 3.114813 5.176261 37 H 3.821650 4.587195 7.067395 3.851740 5.940212 38 H 5.206643 4.606651 6.390866 0.977350 2.436210 39 H 6.469806 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225283 41 H 8.361934 5.195118 2.599135 4.755788 5.451325 42 H 5.869992 3.462481 6.119773 4.877827 2.131624 43 H 2.446470 6.821239 11.114606 6.183110 6.698340 44 H 8.006801 6.393882 7.112857 4.610724 3.131517 45 H 4.433281 8.694708 12.675492 7.051018 7.968226 46 H 4.908832 7.464005 10.167069 4.009223 6.076242 47 H 6.775795 10.857092 14.537811 8.520396 9.655080 48 H 7.117698 9.921639 12.430353 6.258107 8.184019 6 7 8 9 10 6 N 0.000000 7 N 5.090229 0.000000 8 N 6.964228 2.254399 0.000000 9 N 7.613547 10.703626 12.696940 0.000000 10 C 3.234834 2.975870 4.497713 10.392808 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588737 2.428883 3.608840 10.445498 1.547209 13 C 4.674938 3.425754 4.407558 11.835111 1.535057 14 C 3.025089 5.385344 7.024930 10.102406 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524584 4.317597 4.691576 12.934755 2.577534 17 C 5.502847 3.704996 4.720978 12.228992 2.548756 18 C 1.377523 5.990195 7.759632 6.865595 4.443917 19 C 6.854944 5.239808 5.241082 14.231325 3.867771 20 C 6.838026 4.733849 5.264702 13.582218 3.844791 21 C 6.060429 2.199029 1.324460 12.290265 3.602469 22 C 2.315154 6.471048 7.945854 7.773982 4.816205 23 C 7.398526 5.388166 5.486579 14.502760 4.332896 24 C 2.454675 6.708616 8.609466 5.395591 5.555432 25 C 6.400041 1.323738 1.353564 11.740706 4.126173 26 C 3.744736 7.874833 9.663838 4.833288 6.839287 27 C 2.832085 6.533985 8.614496 4.833662 5.624614 28 C 4.879700 8.737877 10.593565 3.511325 7.940692 29 C 4.217400 7.546260 9.641847 3.511309 6.917342 30 C 5.073885 8.595364 10.588072 2.592014 7.979786 31 C 6.468531 9.728597 11.726575 1.163399 9.297896 32 H 3.329166 4.967446 6.097715 10.940798 2.143590 33 H 2.971090 2.732558 4.162031 9.472619 2.161034 34 H 4.073252 3.303456 3.919512 11.130262 2.194551 35 H 2.800213 5.292552 7.171689 9.324209 2.831203 36 H 4.064203 5.514766 6.981143 11.070526 2.769908 37 H 3.253513 6.388646 7.984477 10.137279 3.502509 38 H 3.791046 1.918970 4.050318 9.732383 1.934193 39 H 5.277271 3.548288 4.951696 11.529042 2.710643 40 H 7.586063 6.077391 5.799653 15.069927 4.730404 41 H 7.579705 5.307383 5.847977 13.991609 4.714263 42 H 6.414320 3.228223 2.153102 12.899534 4.011330 43 H 3.359212 7.329327 8.687064 7.745219 5.835016 44 H 7.101377 2.103291 2.150387 11.898618 4.960478 45 H 4.108445 8.273269 9.903816 5.634089 7.126644 46 H 2.452417 5.808094 7.969613 5.652280 4.850120 47 H 5.845860 9.678918 11.457228 3.494545 8.916815 48 H 4.846292 7.696520 9.852536 3.494774 7.247763 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814344 4.491182 17 C 3.574644 3.638083 1.397080 3.633984 4.922276 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587007 6.197631 4.757830 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582791 7.052456 5.333107 3.584987 25 C 5.643744 3.478775 4.235295 6.573621 6.148192 26 C 6.172392 6.711957 8.344805 6.612004 4.731267 27 C 5.224579 5.847212 7.072571 5.375672 4.124306 28 C 7.364726 7.843509 9.450382 7.687259 5.979219 29 C 6.587304 7.114764 8.343137 6.648664 5.509908 30 C 7.548364 8.024815 9.455167 7.708300 6.310055 31 C 8.922859 9.347709 10.754837 9.014322 7.720507 32 H 1.094245 2.814697 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466707 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788215 3.750410 39 H 3.766740 3.870756 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626444 43 H 4.948404 5.464101 7.199070 5.798116 3.498729 44 H 6.490804 4.461888 5.034049 7.289017 6.983629 45 H 6.359032 6.879091 8.609559 6.922004 4.861908 46 H 4.573184 5.258282 6.231634 4.612151 3.718027 47 H 8.303657 8.740493 10.432164 8.663672 6.875380 48 H 7.050530 7.552777 8.594980 6.975296 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832943 4.530033 4.985246 22 C 6.664060 7.300777 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924213 7.806559 1.470228 9.274904 9.174915 25 C 4.906909 4.337298 7.253849 5.578289 5.069975 26 C 9.134342 9.162822 2.510949 10.499934 10.528430 27 C 8.129775 7.592928 2.482733 9.429854 8.963019 28 C 10.331750 10.158941 3.780362 11.689537 11.537151 29 C 9.451419 8.762183 3.762700 10.734364 10.121737 30 C 10.479804 9.985239 4.273612 11.801958 11.358466 31 C 11.825692 11.203399 5.702207 13.133290 12.566736 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634726 5.471532 5.748346 34 H 2.893780 4.122798 4.799492 4.169901 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492592 5.581312 38 H 4.023046 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699276 4.790498 7.109228 4.386669 5.355544 43 H 7.582530 8.339970 2.220425 8.924874 9.593253 44 H 5.794322 4.888789 7.956045 6.362382 5.528002 45 H 9.254840 9.552135 2.745106 10.623699 10.892635 46 H 7.371365 6.637289 2.671093 8.625676 7.994823 47 H 11.260851 11.187183 4.655543 12.627797 12.564474 48 H 9.793120 8.846763 4.630079 11.020841 10.172420 21 22 23 24 25 21 C 0.000000 22 C 6.881910 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827614 2.538461 9.809947 0.000000 25 C 2.090980 7.665367 5.625301 7.948188 0.000000 26 C 8.869153 3.026384 11.110376 1.403718 9.062890 27 C 7.996307 3.776907 9.773100 1.403218 7.763313 28 C 9.908425 4.409872 12.216132 2.425840 9.888840 29 C 9.132388 4.958866 11.008127 2.426748 8.707863 30 C 10.032656 5.218558 12.175431 2.803577 9.731561 31 C 11.259251 6.623473 13.446251 4.232192 10.808393 32 H 4.945083 4.212170 4.845077 5.688501 6.036412 33 H 3.200939 3.826941 6.131360 4.664270 3.871316 34 H 2.646437 4.615839 5.108658 6.064871 4.137499 35 H 6.403970 4.873247 5.722726 4.902778 6.523930 36 H 6.147267 5.781239 4.315747 6.398496 6.582059 37 H 7.005553 4.632297 5.935099 5.352405 7.591964 38 H 3.674878 5.668584 5.125128 5.630426 3.138569 39 H 4.680239 7.284717 3.372950 7.430686 4.273570 40 H 5.044405 8.517360 2.162736 9.989481 6.329242 41 H 5.767355 9.439580 2.145524 9.847001 5.532921 42 H 1.081130 6.952306 5.157141 8.219126 3.150568 43 H 7.618054 1.080610 9.826927 2.948440 8.470738 44 H 3.136696 8.482505 6.216932 8.509207 1.081487 45 H 9.018300 2.729623 11.352687 2.165551 9.438759 46 H 7.395768 4.042900 8.870582 2.147512 7.057095 47 H 10.758855 5.069039 13.205106 3.408739 10.799491 48 H 9.461149 5.900688 11.162476 3.409931 8.811352 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143537 8.076899 7.522892 8.394714 33 H 5.737295 4.985679 6.842657 6.223790 7.057522 34 H 7.087452 6.531962 8.309361 7.839567 8.647159 35 H 6.243196 4.689275 7.183876 5.876916 7.031763 36 H 7.694162 6.366680 8.754319 7.608199 8.721877 37 H 6.515623 5.540883 7.612552 6.793049 7.738462 38 H 6.950322 5.295599 7.808298 6.372785 7.561273 39 H 8.816595 7.037909 9.704907 8.114778 9.397446 40 H 11.155679 10.252738 12.394146 11.584669 12.596347 41 H 11.226108 9.504225 12.161908 10.585110 11.875158 42 H 9.192579 8.547948 10.312010 9.739868 10.566375 43 H 2.918971 4.322934 4.254899 5.323124 5.299479 44 H 9.622570 8.174509 10.336528 8.997572 10.053722 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375624 3.252962 0.000000 34 H 10.008973 2.605516 1.778923 0.000000 35 H 8.273446 3.059628 4.266717 4.747886 0.000000 36 H 10.001522 2.495852 4.718873 4.526875 1.776026 37 H 9.047415 2.476030 4.855839 4.878031 1.774296 38 H 8.729634 4.034592 2.598107 3.460081 3.490686 39 H 10.546901 4.319926 4.529530 4.581903 3.540351 40 H 13.954414 4.494531 6.149403 4.651211 6.434442 41 H 13.020484 5.807069 6.601174 6.116758 5.550740 42 H 11.839089 4.907537 3.584446 2.546366 6.838151 43 H 6.633715 5.144525 4.666052 5.396517 5.930006 44 H 11.033589 6.968098 4.765887 5.189772 7.119254 45 H 4.581221 6.840285 5.920939 7.093395 6.713299 46 H 4.596591 5.578248 4.518434 6.038721 3.823338 47 H 2.676191 8.953780 7.720552 9.141085 8.206113 48 H 2.676153 8.052316 6.726618 8.371768 6.088302 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348148 4.682227 43 H 6.816209 5.593052 6.662766 8.345202 9.357189 44 H 7.267649 8.338407 3.663386 4.659117 7.148417 45 H 8.007967 6.736552 7.464789 9.317940 11.190511 46 H 5.532273 4.920607 4.403335 6.025972 9.500965 47 H 9.741781 8.530462 8.831881 10.759926 13.294369 48 H 7.851342 7.199992 6.471316 8.093519 11.928969 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484703 7.616178 0.000000 44 H 5.801615 4.167719 9.289882 0.000000 45 H 11.662317 9.219413 2.255159 10.080944 0.000000 46 H 8.488820 8.010588 4.795826 7.443568 4.298394 47 H 13.211276 11.115149 4.702440 11.253978 2.452106 48 H 10.531205 10.157142 6.345176 8.983157 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710632402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1643 1448. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000035 -0.000001623 -0.000001101 2 9 -0.000000010 -0.000000383 -0.000000428 3 9 -0.000000399 0.000001976 -0.000000070 4 8 -0.000000054 0.000000856 0.000000330 5 7 0.000000272 -0.000000245 0.000001492 6 7 -0.000000227 -0.000000491 -0.000000577 7 7 0.000000657 0.000000622 0.000001567 8 7 0.000000906 -0.000000061 0.000002543 9 7 0.000000041 -0.000000583 0.000000088 10 6 -0.000000074 0.000000300 0.000000009 11 6 -0.000000179 0.000000007 -0.000000700 12 6 0.000000323 -0.000000556 0.000000513 13 6 -0.000000160 0.000000772 0.000000068 14 6 -0.000000472 0.000000694 -0.000001292 15 6 -0.000000023 -0.000000522 -0.000000878 16 6 -0.000000130 0.000000400 -0.000000218 17 6 -0.000000226 0.000001571 0.000000213 18 6 -0.000000034 -0.000001033 -0.000000884 19 6 -0.000000187 0.000000783 -0.000000236 20 6 -0.000000330 0.000001991 0.000000151 21 6 0.000000290 -0.000000111 0.000001731 22 6 0.000000083 -0.000001729 -0.000000835 23 6 -0.000000323 0.000001566 -0.000000021 24 6 0.000000074 -0.000000941 -0.000000544 25 6 0.000000265 0.000000466 0.000002427 26 6 0.000000112 -0.000001584 -0.000000675 27 6 -0.000000058 -0.000000225 -0.000000287 28 6 0.000000112 -0.000001504 -0.000000427 29 6 -0.000000087 -0.000000134 -0.000000171 30 6 -0.000000019 -0.000000793 -0.000000188 31 6 0.000000346 -0.000000520 -0.000000176 32 1 -0.000000216 -0.000000315 -0.000001037 33 1 0.000000307 -0.000000632 0.000000633 34 1 0.000000229 -0.000000829 0.000000366 35 1 -0.000000501 0.000000991 -0.000001086 36 1 -0.000000561 0.000001083 -0.000001341 37 1 -0.000000614 0.000000457 -0.000001916 38 1 0.000000068 0.000000890 0.000000894 39 1 -0.000000249 0.000001875 0.000000363 40 1 -0.000000197 0.000000466 -0.000000417 41 1 -0.000000402 0.000002617 0.000000323 42 1 0.000000607 -0.000000783 0.000001485 43 1 0.000000198 -0.000002331 -0.000000974 44 1 0.000000636 0.000000917 0.000002886 45 1 0.000000155 -0.000002127 -0.000000869 46 1 -0.000000091 0.000000245 -0.000000200 47 1 0.000000221 -0.000001942 -0.000000595 48 1 -0.000000047 0.000000452 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002886 RMS 0.000000897 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 0.000000050 Search for a local minimum. Step number 228 out of a maximum of 288 All quantities 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= -1.09D-11 DEPred=-6.75D-12 R= 1.62D+00 Trust test= 1.62D+00 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-4.35366407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A59 2.25449 0.00000 0.00000 0.00000 0.00000 2.25450 A60 2.06900 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 -0.00000 0.00000 0.00000 0.00000 2.12519 A64 2.08611 0.00000 0.00000 -0.00000 -0.00000 2.08611 A65 2.07189 0.00000 0.00000 -0.00000 -0.00000 2.07189 A66 2.00203 0.00000 0.00000 0.00000 0.00000 2.00203 A67 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 -0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10173 -0.00000 0.00000 0.00000 0.00000 2.10173 A71 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A72 2.11072 -0.00000 0.00000 0.00000 0.00000 2.11072 A73 2.07413 0.00000 0.00000 -0.00000 -0.00000 2.07413 A74 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A75 2.09136 -0.00000 0.00000 0.00000 0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00001 0.00001 3.12069 D3 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D4 3.13417 -0.00000 0.00000 0.00001 0.00001 3.13417 D5 -2.80321 0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 -0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 -0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 -0.00000 0.00000 -0.00000 -0.00000 3.11056 D9 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 -0.00000 0.00000 0.00000 0.00000 -0.98617 D11 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0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.778162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763579 -1.595297 2.560091 2 9 0 -3.572667 -1.272274 1.666702 3 9 0 -6.950203 -1.307312 -1.571086 4 8 0 -0.926175 0.488307 -1.189481 5 7 0 -2.337254 2.045225 0.855988 6 7 0 1.552301 -0.731095 0.280548 7 7 0 -2.056197 2.825220 -0.211318 8 7 0 -3.813800 3.660727 0.926696 9 7 0 8.536349 1.812179 -1.368972 10 6 0 -1.598769 -0.113584 -0.111398 11 6 0 -0.842047 -1.436828 0.230522 12 6 0 -1.565817 0.843136 1.104107 13 6 0 -3.049142 -0.441378 -0.492670 14 6 0 -0.675949 -2.318582 -1.010159 15 6 0 0.497083 -1.198519 0.876660 16 6 0 -3.964458 -0.998951 0.401752 17 6 0 -3.519975 -0.193031 -1.784363 18 6 0 2.634598 -0.650792 1.128931 19 6 0 -5.275866 -1.299035 0.071111 20 6 0 -4.827796 -0.476972 -2.166576 21 6 0 -3.386785 2.555495 1.518571 22 6 0 2.388947 -1.078342 2.411130 23 6 0 -5.685238 -1.026153 -1.225836 24 6 0 3.909279 -0.131163 0.612456 25 6 0 -2.971918 3.777369 -0.126758 26 6 0 5.071589 -0.109604 1.399217 27 6 0 3.974899 0.359337 -0.700603 28 6 0 6.261732 0.388784 0.895862 29 6 0 5.160139 0.859793 -1.215784 30 6 0 6.313207 0.878158 -0.418296 31 6 0 7.538605 1.392791 -0.942219 32 1 0 -1.464037 -1.965967 0.958885 33 1 0 -0.528810 1.131595 1.293872 34 1 0 -1.974409 0.369020 1.996217 35 1 0 -0.042104 -1.822142 -1.746433 36 1 0 -1.646863 -2.529376 -1.465662 37 1 0 -0.212382 -3.269205 -0.733941 38 1 0 -1.187111 1.430102 -1.201661 39 1 0 -2.826933 0.228637 -2.503486 40 1 0 -5.949623 -1.729880 0.802044 41 1 0 -5.179902 -0.279669 -3.172800 42 1 0 -3.793327 2.101886 2.411770 43 1 0 3.058307 -1.114279 3.258706 44 1 0 -3.024291 4.579921 -0.849795 45 1 0 5.054296 -0.489515 2.415268 46 1 0 3.078653 0.343031 -1.310304 47 1 0 7.153801 0.399662 1.512903 48 1 0 5.198855 1.237816 -2.231928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439090 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610420 4.273330 6.297522 0.000000 5 N 5.076665 3.631707 6.197540 2.932418 0.000000 6 N 2.562273 5.336627 8.720846 3.129021 4.813285 7 N 5.930667 4.755638 6.548136 2.773971 1.351491 8 N 7.158643 4.994021 6.384149 4.783391 2.189757 9 N 9.352239 12.859138 15.798904 9.556370 11.101351 10 C 3.861738 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089656 6.369626 2.393665 3.840773 12 C 3.673136 2.969666 6.385351 2.407404 1.449722 13 C 5.018737 2.372205 4.138974 2.420093 2.916994 14 C 3.916895 4.080604 6.379936 2.823720 5.028443 15 C 1.749970 4.146381 7.839986 3.023241 4.307640 16 C 5.231481 1.352148 3.591915 3.738331 3.481541 17 C 6.260150 3.616268 3.612973 2.746981 3.657878 18 C 2.537917 6.261436 9.979455 4.399055 5.662359 19 C 6.538937 2.333992 2.345268 4.868624 4.520570 20 C 7.406450 4.111189 2.355565 4.136317 4.658344 21 C 5.961490 3.835142 6.096329 4.202549 1.341979 22 C 1.712090 6.011042 10.155304 5.138952 5.874700 23 C 7.499627 3.590308 1.341039 4.994356 4.997634 24 C 3.978994 7.641537 11.139099 5.197339 6.619301 25 C 7.073799 5.392244 6.615650 4.016513 2.090194 26 C 4.702538 8.726197 12.441089 6.559881 7.734943 27 C 4.976474 8.076636 11.085726 4.927085 6.716284 28 C 6.077493 10.003435 13.546875 7.484957 8.757165 29 C 6.294000 9.440145 12.307843 6.097698 7.868188 30 C 6.766619 10.329670 13.491599 7.290772 8.821355 31 C 8.191203 11.720469 14.751664 8.516556 10.059413 32 H 2.768309 2.329922 6.077219 3.305788 4.106428 33 H 3.272540 3.896492 7.442483 2.595912 2.072904 34 H 3.416588 2.314488 6.347777 3.355846 2.059476 35 H 4.387110 4.941328 6.929476 2.535735 5.195847 36 H 4.784289 3.885966 5.443342 3.114816 5.176260 37 H 3.821664 4.587193 7.067395 3.851742 5.940212 38 H 5.206631 4.606650 6.390864 0.977350 2.436210 39 H 6.469801 4.494366 4.497763 2.325278 3.850434 40 H 6.940888 2.570400 2.609880 5.841366 5.225278 41 H 8.361931 5.195118 2.599135 4.755789 5.451322 42 H 5.869971 3.462481 6.119775 4.877829 2.131624 43 H 2.446470 6.821235 11.114604 6.183102 6.698328 44 H 8.006784 6.393876 7.112845 4.610724 3.131517 45 H 4.433281 8.694686 12.675481 7.050985 7.968141 46 H 4.908833 7.464036 10.167084 4.009283 6.076375 47 H 6.775795 10.857078 14.537802 8.520373 9.655026 48 H 7.117700 9.921667 12.430366 6.258151 8.184135 6 7 8 9 10 6 N 0.000000 7 N 5.090242 0.000000 8 N 6.964240 2.254399 0.000000 9 N 7.613546 10.703665 12.696984 0.000000 10 C 3.234839 2.975869 4.497714 10.392818 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588748 2.428883 3.608839 10.445521 1.547208 13 C 4.674941 3.425749 4.407558 11.835118 1.535057 14 C 3.025084 5.385344 7.024931 10.102393 2.553700 15 C 1.298968 4.888089 6.496037 8.873385 2.558503 16 C 5.524587 4.317591 4.691573 12.934762 2.577534 17 C 5.502850 3.704991 4.720978 12.228997 2.548756 18 C 1.377523 5.990199 7.759634 6.865596 4.443917 19 C 6.854946 5.239801 5.241079 14.231331 3.867770 20 C 6.838028 4.733842 5.264701 13.582221 3.844791 21 C 6.060441 2.199030 1.324460 12.290302 3.602470 22 C 2.315154 6.471038 7.945840 7.773984 4.816200 23 C 7.398528 5.388159 5.486576 14.502763 4.332895 24 C 2.454675 6.708630 8.609479 5.395592 5.555436 25 C 6.400055 1.323738 1.353564 11.740752 4.126172 26 C 3.744738 7.874792 9.663789 4.833288 6.839273 27 C 2.832081 6.534072 8.614587 4.833662 5.624642 28 C 4.879702 8.737850 10.593532 3.511325 7.940682 29 C 4.217397 7.546348 9.641942 3.511309 6.917367 30 C 5.073885 8.595395 10.588105 2.592014 7.979793 31 C 6.468531 9.728633 11.726614 1.163399 9.297905 32 H 3.329166 4.967444 6.097713 10.940796 2.143591 33 H 2.971104 2.732559 4.162030 9.472646 2.161034 34 H 4.073261 3.303456 3.919512 11.130284 2.194551 35 H 2.800207 5.292553 7.171692 9.324194 2.831204 36 H 4.064199 5.514764 6.981143 11.070512 2.769908 37 H 3.253505 6.388646 7.984478 10.137259 3.502509 38 H 3.791054 1.918969 4.050319 9.732402 1.934193 39 H 5.277274 3.548283 4.951697 11.529046 2.710643 40 H 7.586065 6.077384 5.799648 15.069932 4.730403 41 H 7.579706 5.307376 5.847976 13.991610 4.714263 42 H 6.414330 3.228223 2.153102 12.899568 4.011331 43 H 3.359212 7.329316 8.687048 7.745224 5.835010 44 H 7.101391 2.103291 2.150387 11.898669 4.960477 45 H 4.108450 8.273182 9.903711 5.634089 7.126615 46 H 2.452409 5.808246 7.969767 5.652281 4.850170 47 H 5.845863 9.678860 11.457157 3.494545 8.916796 48 H 4.846288 7.696655 9.852683 3.494775 7.247801 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104845 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834032 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439587 22 C 3.914446 4.586997 6.197627 4.757835 2.438891 23 C 5.074064 5.088468 2.797945 5.177824 6.532327 24 C 4.942240 5.582800 7.052458 5.333103 3.584987 25 C 5.643744 3.478775 4.235290 6.573621 6.148193 26 C 6.172396 6.711927 8.344794 6.612024 4.731269 27 C 5.224574 5.847271 7.072590 5.375635 4.124303 28 C 7.364728 7.843490 9.450374 7.687273 5.979221 29 C 6.587299 7.114820 8.343155 6.648629 5.509906 30 C 7.548363 8.024833 9.455172 7.708290 6.310055 31 C 8.922858 9.347730 10.754843 9.014310 7.720507 32 H 1.094245 2.814695 2.635136 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829550 4.236449 3.133506 35 H 2.167193 4.189390 3.538462 1.091014 2.749589 36 H 2.172194 4.240768 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733544 3.788217 3.750410 39 H 3.766742 3.870756 2.131121 3.653092 4.950883 40 H 5.147800 5.092092 3.427726 5.607342 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931638 6.400640 5.626443 43 H 4.948403 5.464091 7.199066 5.798121 3.498729 44 H 6.490804 4.461888 5.034044 7.289017 6.983630 45 H 6.359040 6.879026 8.609537 6.922047 4.861913 46 H 4.573175 5.258383 6.231669 4.612082 3.718023 47 H 8.303661 8.740453 10.432148 8.663698 6.875382 48 H 7.050523 7.552860 8.595008 6.975242 6.140497 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824631 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770289 4.299013 6.832945 4.530031 4.985246 22 C 6.664057 7.300774 1.373746 8.017091 8.567287 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924215 7.806560 1.470228 9.274905 9.174915 25 C 4.906902 4.337292 7.253853 5.578281 5.069967 26 C 9.134332 9.162812 2.510949 10.499926 10.528422 27 C 8.129792 7.592943 2.482733 9.429867 8.963031 28 C 10.331743 10.158933 3.780363 11.689531 11.537144 29 C 9.451435 8.762198 3.762700 10.734377 10.121749 30 C 10.479809 9.985242 4.273612 11.801962 11.358468 31 C 11.825698 11.203403 5.702208 13.133295 12.566739 32 H 2.738178 3.859481 4.307831 3.970262 4.827057 33 H 4.139901 4.491908 3.634729 5.471531 5.748345 34 H 2.893779 4.122798 4.799494 4.169900 5.117261 35 H 4.547219 3.840707 4.099330 5.565014 4.988873 36 H 3.346742 3.011416 5.347139 4.128568 3.849932 37 H 4.530113 4.637500 4.293212 5.492590 5.581313 38 H 4.023044 2.901096 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699277 4.790502 7.109229 4.386671 5.355547 43 H 7.582527 8.339966 2.220426 8.924872 9.593250 44 H 5.794315 4.888782 7.956050 6.362372 5.527993 45 H 9.254820 9.552117 2.745107 10.623684 10.892621 46 H 7.371395 6.637318 2.671093 8.625699 7.994844 47 H 11.260837 11.187169 4.655543 12.627785 12.564462 48 H 9.793146 8.846787 4.630078 11.020862 10.172438 21 22 23 24 25 21 C 0.000000 22 C 6.881897 0.000000 23 C 5.063879 8.855659 0.000000 24 C 7.827626 2.538461 9.809948 0.000000 25 C 2.090980 7.665355 5.625292 7.948203 0.000000 26 C 8.869109 3.026383 11.110369 1.403718 9.062845 27 C 7.996389 3.776910 9.773111 1.403218 7.763408 28 C 9.908395 4.409871 12.216127 2.425840 9.888810 29 C 9.132470 4.958869 11.008138 2.426748 8.707961 30 C 10.032684 5.218560 12.175434 2.803578 9.731596 31 C 11.259285 6.623475 13.446254 4.232193 10.808436 32 H 4.945082 4.212171 4.845079 5.688501 6.036409 33 H 3.200938 3.826929 6.131358 4.664281 3.871316 34 H 2.646437 4.615829 5.108658 6.064879 4.137499 35 H 6.403971 4.873251 5.722725 4.902773 6.523932 36 H 6.147267 5.781243 4.315746 6.398493 6.582057 37 H 7.005553 4.632307 5.935098 5.352399 7.591964 38 H 3.674879 5.668574 5.125126 5.630431 3.138569 39 H 4.680241 7.284713 3.372951 7.430686 4.273566 40 H 5.044402 8.517358 2.162736 9.989483 6.329233 41 H 5.767356 9.439578 2.145524 9.847001 5.532913 42 H 1.081130 6.952292 5.157144 8.219135 3.150568 43 H 7.618039 1.080610 9.826925 2.948442 8.470726 44 H 3.136696 8.482494 6.216921 8.509223 1.081487 45 H 9.018204 2.729620 11.352674 2.165551 9.438660 46 H 7.395905 4.042904 8.870602 2.147512 7.057256 47 H 10.758791 5.069038 13.205096 3.408739 10.799425 48 H 9.461276 5.900692 11.162493 3.409931 8.811504 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808406 6.143531 8.076902 7.522886 8.394713 33 H 5.737259 4.985750 6.842634 6.223856 7.057545 34 H 7.087424 6.532013 8.309344 7.839616 8.647177 35 H 6.243217 4.689234 7.183889 5.876878 7.031752 36 H 7.694182 6.366646 8.754332 7.608166 8.721867 37 H 6.515658 5.540826 7.612575 6.792995 7.738447 38 H 6.950294 5.295653 7.808278 6.372836 7.561287 39 H 8.816584 7.037925 9.704898 8.114793 9.397449 40 H 11.155672 10.252751 12.394141 11.584682 12.596352 41 H 11.226101 9.504234 12.161901 10.585119 11.875159 42 H 9.192535 8.548023 10.311980 9.739944 10.566400 43 H 2.918968 4.322940 4.254899 5.323130 5.299483 44 H 9.622524 8.174610 10.336497 8.997677 10.053760 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375649 3.252961 0.000000 34 H 10.008993 2.605514 1.778923 0.000000 35 H 8.273433 3.059628 4.266719 4.747886 0.000000 36 H 10.001510 2.495852 4.718874 4.526874 1.776025 37 H 9.047397 2.476030 4.855841 4.878030 1.774296 38 H 8.729652 4.034592 2.598105 3.460080 3.490689 39 H 10.546904 4.319928 4.529529 4.581903 3.540353 40 H 13.954419 4.494531 6.149402 4.651210 6.434441 41 H 13.020485 5.807071 6.601173 6.116758 5.550740 42 H 11.839119 4.907535 3.584444 2.546365 6.838153 43 H 6.633719 5.144526 4.666040 5.396506 5.930010 44 H 11.033635 6.968096 4.765888 5.189771 7.119256 45 H 4.581221 6.840295 5.920861 7.093333 6.713340 46 H 4.596592 5.578237 4.518556 6.038807 3.823258 47 H 2.676192 8.953785 7.720505 9.141047 8.206139 48 H 2.676154 8.052307 6.726715 8.371842 6.088242 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822069 0.000000 39 H 3.174315 4.711906 2.413977 0.000000 40 H 4.929039 6.135528 6.056553 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410178 7.181037 4.505612 5.348152 4.682228 43 H 6.816214 5.593061 6.662756 8.345198 9.357187 44 H 7.267647 8.338407 3.663386 4.659111 7.148407 45 H 8.008008 6.736624 7.464735 9.317921 11.190497 46 H 5.532211 4.920504 4.403438 6.026003 9.500986 47 H 9.741807 8.530507 8.831844 10.759911 13.294359 48 H 7.851290 7.199909 6.471398 8.093544 11.928988 41 42 43 44 45 41 H 0.000000 42 H 6.227505 0.000000 43 H 10.484700 7.616161 0.000000 44 H 5.801605 4.167719 9.289870 0.000000 45 H 11.662305 9.219317 2.255147 10.080842 0.000000 46 H 8.488838 8.010713 4.795833 7.443737 4.298394 47 H 13.211265 11.115086 4.702437 11.253908 2.452105 48 H 10.531220 10.157258 6.345184 8.983323 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743430 0.0623743 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709335804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 846. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2050 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 846. Iteration 1 A^-1*A deviation from orthogonality is 4.31D-15 for 1643 1448. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000040 -0.000001507 -0.000000958 2 9 -0.000000086 -0.000000422 -0.000000372 3 9 -0.000000366 0.000001974 -0.000000061 4 8 -0.000000059 0.000000720 0.000000279 5 7 0.000000614 -0.000000045 0.000001254 6 7 0.000000076 -0.000000266 -0.000000693 7 7 -0.000000027 0.000000190 0.000001966 8 7 0.000000308 0.000000172 0.000002142 9 7 0.000000166 -0.000000509 0.000000039 10 6 0.000000028 0.000000297 0.000000074 11 6 -0.000000267 -0.000000025 -0.000000919 12 6 0.000000130 -0.000000153 0.000000708 13 6 -0.000000099 0.000000725 -0.000000065 14 6 -0.000000517 0.000000674 -0.000001339 15 6 -0.000000219 -0.000000629 -0.000000739 16 6 -0.000000151 0.000000356 -0.000000193 17 6 -0.000000271 0.000001552 0.000000157 18 6 0.000000059 -0.000001054 -0.000000513 19 6 -0.000000246 0.000000773 -0.000000246 20 6 -0.000000321 0.000001974 0.000000232 21 6 0.000000866 -0.000000572 0.000001785 22 6 0.000000082 -0.000001777 -0.000001110 23 6 -0.000000286 0.000001608 -0.000000073 24 6 -0.000000038 -0.000000984 -0.000000573 25 6 0.000000947 0.000000766 0.000002506 26 6 0.000000069 -0.000001589 -0.000000690 27 6 -0.000000018 -0.000000232 -0.000000219 28 6 0.000000161 -0.000001511 -0.000000500 29 6 -0.000000038 -0.000000072 -0.000000130 30 6 0.000000074 -0.000000723 -0.000000255 31 6 0.000000032 -0.000000678 -0.000000059 32 1 -0.000000235 -0.000000321 -0.000001023 33 1 0.000000282 -0.000000683 0.000000649 34 1 0.000000286 -0.000000830 0.000000351 35 1 -0.000000457 0.000001023 -0.000001133 36 1 -0.000000580 0.000001109 -0.000001312 37 1 -0.000000588 0.000000449 -0.000001890 38 1 0.000000072 0.000000857 0.000000857 39 1 -0.000000247 0.000001855 0.000000380 40 1 -0.000000206 0.000000466 -0.000000411 41 1 -0.000000397 0.000002609 0.000000344 42 1 0.000000518 -0.000000809 0.000001628 43 1 0.000000100 -0.000002342 -0.000001100 44 1 0.000000564 0.000000988 0.000002853 45 1 0.000000190 -0.000002203 -0.000000913 46 1 -0.000000104 0.000000302 -0.000000198 47 1 0.000000213 -0.000001999 -0.000000615 48 1 -0.000000058 0.000000492 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002853 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000067 Search for a local minimum. Step number 229 out of a maximum of 288 All quantities 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= 3.73D-11 DEPred=-2.78D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-8.17467492D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43996 0.56004 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 -0.00000 0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 -0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 -0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 0.00000 2.04864 R47 2.65178 0.00000 -0.00000 0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 -0.00000 0.00000 0.00000 2.64959 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.164811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595300 2.560096 2 9 0 -3.572668 -1.272264 1.666710 3 9 0 -6.950205 -1.307318 -1.571078 4 8 0 -0.926174 0.488295 -1.189487 5 7 0 -2.337248 2.045230 0.855973 6 7 0 1.552298 -0.731094 0.280553 7 7 0 -2.056188 2.825218 -0.211336 8 7 0 -3.813792 3.660735 0.926669 9 7 0 8.536340 1.812199 -1.368965 10 6 0 -1.598769 -0.113588 -0.111399 11 6 0 -0.842049 -1.436830 0.230529 12 6 0 -1.565814 0.843141 1.104101 13 6 0 -3.049142 -0.441382 -0.492668 14 6 0 -0.675951 -2.318591 -1.010147 15 6 0 0.497082 -1.198519 0.876666 16 6 0 -3.964459 -0.998948 0.401758 17 6 0 -3.519975 -0.193043 -1.784363 18 6 0 2.634597 -0.650794 1.128934 19 6 0 -5.275868 -1.299033 0.071118 20 6 0 -4.827796 -0.476985 -2.166573 21 6 0 -3.386780 2.555506 1.518551 22 6 0 2.388949 -1.078347 2.411133 23 6 0 -5.685239 -1.026159 -1.225830 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971906 3.777371 -0.126783 26 6 0 5.071602 -0.109656 1.399200 27 6 0 3.974882 0.359393 -0.700580 28 6 0 6.261743 0.388737 0.895846 29 6 0 5.160120 0.859855 -1.215759 30 6 0 6.313201 0.878169 -0.418291 31 6 0 7.538598 1.392807 -0.942212 32 1 0 -1.464039 -1.965965 0.958895 33 1 0 -0.528806 1.131598 1.293864 34 1 0 -1.974407 0.369031 1.996213 35 1 0 -0.042106 -1.822156 -1.746424 36 1 0 -1.646866 -2.529387 -1.465648 37 1 0 -0.212385 -3.269213 -0.733923 38 1 0 -1.187108 1.430091 -1.201672 39 1 0 -2.826933 0.228619 -2.503488 40 1 0 -5.949624 -1.729872 0.802055 41 1 0 -5.179903 -0.279687 -3.172799 42 1 0 -3.793326 2.101902 2.411752 43 1 0 3.058310 -1.114283 3.258707 44 1 0 -3.024276 4.579918 -0.849825 45 1 0 5.054322 -0.489616 2.415233 46 1 0 3.078625 0.343127 -1.310267 47 1 0 7.153823 0.399574 1.512872 48 1 0 5.198824 1.237922 -2.231888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610425 4.273331 6.297522 0.000000 5 N 5.076675 3.631710 6.197542 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129018 4.813278 7 N 5.930676 4.755642 6.548142 2.773972 1.351491 8 N 7.158654 4.994024 6.384150 4.783390 2.189757 9 N 9.352238 12.859134 15.798903 9.556365 11.101332 10 C 3.861742 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673146 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916995 14 C 3.916891 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231484 1.352149 3.591915 3.738332 3.481543 17 C 6.260152 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261436 9.979455 4.399056 5.662358 19 C 6.538939 2.333992 2.345268 4.868624 4.520572 20 C 7.406452 4.111189 2.355565 4.136317 4.658345 21 C 5.961502 3.835143 6.096329 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138956 5.874707 23 C 7.499629 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641536 11.139099 5.197339 6.619294 25 C 7.073809 5.392248 6.615657 4.016513 2.090195 26 C 4.702538 8.726204 12.441093 6.559891 7.734965 27 C 4.976474 8.076625 11.085721 4.927068 6.716240 28 C 6.077493 10.003440 13.546878 7.484964 8.757180 29 C 6.293999 9.440135 12.307838 6.097682 7.868146 30 C 6.766619 10.329667 13.491598 7.290769 8.821341 31 C 8.191203 11.720466 14.751663 8.516552 10.059396 32 H 2.768309 2.329923 6.077219 3.305788 4.106430 33 H 3.272550 3.896493 7.442484 2.595914 2.072904 34 H 3.416598 2.314489 6.347777 3.355846 2.059476 35 H 4.387107 4.941329 6.929476 2.535733 5.195846 36 H 4.784285 3.885967 5.443342 3.114814 5.176260 37 H 3.821656 4.587194 7.067395 3.851741 5.940212 38 H 5.206638 4.606651 6.390865 0.977350 2.436210 39 H 6.469804 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451323 42 H 5.869984 3.462481 6.119772 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183106 6.698335 44 H 8.006794 6.393881 7.112853 4.610724 3.131517 45 H 4.433281 8.694698 12.675487 7.051003 7.968189 46 H 4.908832 7.464019 10.167075 4.009249 6.076300 47 H 6.775795 10.857086 14.537807 8.520386 9.655057 48 H 7.117699 9.921652 12.430359 6.258126 8.184070 6 7 8 9 10 6 N 0.000000 7 N 5.090234 0.000000 8 N 6.964233 2.254399 0.000000 9 N 7.613546 10.703643 12.696960 0.000000 10 C 3.234836 2.975870 4.497713 10.392813 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588742 2.428883 3.608840 10.445509 1.547208 13 C 4.674940 3.425753 4.407558 11.835114 1.535057 14 C 3.025087 5.385344 7.024930 10.102400 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524586 4.317595 4.691575 12.934759 2.577534 17 C 5.502848 3.704995 4.720977 12.228994 2.548756 18 C 1.377523 5.990196 7.759634 6.865595 4.443917 19 C 6.854945 5.239806 5.241081 14.231328 3.867771 20 C 6.838027 4.733847 5.264700 13.582220 3.844791 21 C 6.060434 2.199029 1.324460 12.290282 3.602469 22 C 2.315154 6.471043 7.945849 7.773983 4.816203 23 C 7.398527 5.388164 5.486578 14.502761 4.332895 24 C 2.454675 6.708622 8.609472 5.395591 5.555434 25 C 6.400047 1.323738 1.353564 11.740726 4.126173 26 C 3.744737 7.874815 9.663817 4.833288 6.839281 27 C 2.832083 6.534023 8.614536 4.833662 5.624626 28 C 4.879701 8.737865 10.593552 3.511325 7.940688 29 C 4.217398 7.546299 9.641889 3.511309 6.917353 30 C 5.073885 8.595377 10.588087 2.592014 7.979789 31 C 6.468531 9.728612 11.726593 1.163399 9.297900 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971096 2.732558 4.162030 9.472632 2.161034 34 H 4.073256 3.303456 3.919512 11.130273 2.194551 35 H 2.800210 5.292552 7.171690 9.324202 2.831203 36 H 4.064201 5.514766 6.981143 11.070520 2.769908 37 H 3.253509 6.388646 7.984477 10.137270 3.502509 38 H 3.791049 1.918970 4.050318 9.732391 1.934193 39 H 5.277272 3.548286 4.951695 11.529043 2.710643 40 H 7.586064 6.077389 5.799651 15.069929 4.730404 41 H 7.579706 5.307381 5.847976 13.991609 4.714263 42 H 6.414325 3.228223 2.153102 12.899550 4.011330 43 H 3.359212 7.329322 8.687058 7.745222 5.835014 44 H 7.101383 2.103291 2.150387 11.898639 4.960478 45 H 4.108447 8.273230 9.903771 5.634089 7.126631 46 H 2.452413 5.808160 7.969681 5.652281 4.850142 47 H 5.845861 9.678892 11.457198 3.494545 8.916807 48 H 4.846291 7.696579 9.852601 3.494774 7.247780 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439587 22 C 3.914446 4.587003 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582796 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172394 6.711945 8.344800 6.612013 4.731268 27 C 5.224577 5.847238 7.072580 5.375656 4.124305 28 C 7.364727 7.843501 9.450379 7.687265 5.979220 29 C 6.587302 7.114789 8.343145 6.648648 5.509907 30 C 7.548363 8.024824 9.455169 7.708295 6.310055 31 C 8.922858 9.347719 10.754840 9.014317 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223274 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626444 43 H 4.948403 5.464097 7.199068 5.798118 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359035 6.879063 8.609550 6.922023 4.861910 46 H 4.573180 5.258326 6.231649 4.612120 3.718025 47 H 8.303659 8.740476 10.432157 8.663683 6.875381 48 H 7.050527 7.552814 8.594992 6.975272 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832945 4.530032 4.985245 22 C 6.664059 7.300776 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274905 9.174915 25 C 4.906907 4.337296 7.253850 5.578287 5.069972 26 C 9.134338 9.162818 2.510949 10.499931 10.528426 27 C 8.129783 7.592934 2.482733 9.429860 8.963024 28 C 10.331747 10.158937 3.780363 11.689534 11.537148 29 C 9.451426 8.762189 3.762700 10.734370 10.121742 30 C 10.479807 9.985240 4.273612 11.801960 11.358466 31 C 11.825695 11.203400 5.702208 13.133292 12.566737 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139902 4.491909 3.634727 5.471532 5.748345 34 H 2.893780 4.122798 4.799494 4.169900 5.117261 35 H 4.547220 3.840707 4.099330 5.565014 4.988872 36 H 3.346742 3.011415 5.347139 4.128568 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699275 4.790498 7.109230 4.386668 5.355544 43 H 7.582529 8.339969 2.220425 8.924874 9.593252 44 H 5.794320 4.888787 7.956047 6.362379 5.527999 45 H 9.254831 9.552127 2.745107 10.623692 10.892629 46 H 7.371378 6.637301 2.671093 8.625686 7.994832 47 H 11.260845 11.187177 4.655543 12.627792 12.564469 48 H 9.793131 8.846773 4.630079 11.020850 10.172427 21 22 23 24 25 21 C 0.000000 22 C 6.881905 0.000000 23 C 5.063878 8.855661 0.000000 24 C 7.827620 2.538461 9.809947 0.000000 25 C 2.090980 7.665362 5.625298 7.948195 0.000000 26 C 8.869135 3.026384 11.110373 1.403718 9.062870 27 C 7.996344 3.776908 9.773105 1.403218 7.763355 28 C 9.908413 4.409871 12.216130 2.425840 9.888827 29 C 9.132425 4.958867 11.008132 2.426748 8.707906 30 C 10.032669 5.218559 12.175432 2.803578 9.731576 31 C 11.259267 6.623474 13.446252 4.232193 10.808412 32 H 4.945082 4.212170 4.845078 5.688501 6.036411 33 H 3.200939 3.826936 6.131359 4.664275 3.871316 34 H 2.646437 4.615835 5.108658 6.064876 4.137499 35 H 6.403970 4.873248 5.722725 4.902776 6.523931 36 H 6.147266 5.781241 4.315746 6.398494 6.582058 37 H 7.005553 4.632301 5.935098 5.352402 7.591964 38 H 3.674878 5.668580 5.125127 5.630428 3.138569 39 H 4.680239 7.284715 3.372950 7.430686 4.273568 40 H 5.044403 8.517360 2.162736 9.989482 6.329239 41 H 5.767354 9.439579 2.145524 9.847001 5.532918 42 H 1.081130 6.952302 5.157141 8.219132 3.150568 43 H 7.618049 1.080610 9.826927 2.948440 8.470733 44 H 3.136696 8.482500 6.216929 8.509214 1.081487 45 H 9.018259 2.729622 11.352682 2.165551 9.438716 46 H 7.395829 4.042902 8.870591 2.147512 7.057166 47 H 10.758828 5.069038 13.205102 3.408739 10.799462 48 H 9.461205 5.900690 11.162483 3.409931 8.811418 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522890 8.394713 33 H 5.737280 4.985711 6.842648 6.223820 7.057533 34 H 7.087441 6.531985 8.309355 7.839589 8.647168 35 H 6.243205 4.689257 7.183881 5.876899 7.031758 36 H 7.694171 6.366665 8.754325 7.608184 8.721873 37 H 6.515638 5.540858 7.612562 6.793025 7.738455 38 H 6.950309 5.295623 7.808289 6.372807 7.561279 39 H 8.816590 7.037916 9.704903 8.114784 9.397447 40 H 11.155676 10.252744 12.394144 11.584675 12.596349 41 H 11.226105 9.504229 12.161905 10.585114 11.875158 42 H 9.192562 8.547982 10.311999 9.739903 10.566388 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622549 8.174553 10.336514 8.997617 10.053738 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252961 0.000000 34 H 10.008983 2.605515 1.778923 0.000000 35 H 8.273440 3.059628 4.266718 4.747886 0.000000 36 H 10.001517 2.495852 4.718874 4.526874 1.776025 37 H 9.047406 2.476030 4.855840 4.878031 1.774296 38 H 8.729642 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319927 4.529529 4.581903 3.540352 40 H 13.954416 4.494531 6.149403 4.651210 6.434441 41 H 13.020484 5.807070 6.601174 6.116757 5.550740 42 H 11.839104 4.907536 3.584446 2.546366 6.838151 43 H 6.633717 5.144526 4.666047 5.396513 5.930008 44 H 11.033609 6.968098 4.765887 5.189772 7.119255 45 H 4.581221 6.840289 5.920906 7.093369 6.713317 46 H 4.596591 5.578243 4.518489 6.038759 3.823302 47 H 2.676192 8.953782 7.720532 9.141069 8.206124 48 H 2.676153 8.052312 6.726662 8.371801 6.088275 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929039 6.135528 6.056555 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410176 7.181037 4.505611 5.348148 4.682227 43 H 6.816211 5.593056 6.662761 8.345200 9.357188 44 H 7.267649 8.338407 3.663386 4.659115 7.148414 45 H 8.007985 6.736583 7.464765 9.317932 11.190505 46 H 5.532246 4.920561 4.403380 6.025985 9.500974 47 H 9.741792 8.530481 8.831865 10.759919 13.294365 48 H 7.851319 7.199955 6.471352 8.093530 11.928977 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484701 7.616173 0.000000 44 H 5.801612 4.167719 9.289877 0.000000 45 H 11.662312 9.219373 2.255154 10.080899 0.000000 46 H 8.488828 8.010644 4.795829 7.443642 4.298394 47 H 13.211271 11.115124 4.702439 11.253947 2.452105 48 H 10.531211 10.157194 6.345179 8.983229 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709719261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2633. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1485 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 709. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1485 494. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001581 -0.000001055 2 9 -0.000000044 -0.000000395 -0.000000412 3 9 -0.000000410 0.000001971 -0.000000074 4 8 -0.000000083 0.000000823 0.000000327 5 7 0.000000290 -0.000000066 0.000001406 6 7 -0.000000157 -0.000000420 -0.000000646 7 7 0.000000444 0.000000451 0.000001710 8 7 0.000000619 -0.000000018 0.000002547 9 7 0.000000110 -0.000000552 0.000000059 10 6 -0.000000083 0.000000307 0.000000048 11 6 -0.000000221 0.000000000 -0.000000801 12 6 0.000000257 -0.000000429 0.000000578 13 6 -0.000000159 0.000000754 -0.000000005 14 6 -0.000000482 0.000000686 -0.000001321 15 6 -0.000000052 -0.000000560 -0.000000818 16 6 -0.000000097 0.000000407 -0.000000246 17 6 -0.000000195 0.000001562 0.000000263 18 6 -0.000000038 -0.000001049 -0.000000771 19 6 -0.000000201 0.000000774 -0.000000221 20 6 -0.000000312 0.000001995 0.000000160 21 6 0.000000536 -0.000000331 0.000001761 22 6 0.000000067 -0.000001765 -0.000000873 23 6 -0.000000315 0.000001574 -0.000000023 24 6 0.000000072 -0.000000946 -0.000000543 25 6 0.000000617 0.000000515 0.000002353 26 6 0.000000139 -0.000001571 -0.000000660 27 6 -0.000000036 -0.000000217 -0.000000312 28 6 0.000000132 -0.000001461 -0.000000546 29 6 0.000000045 -0.000000108 -0.000000113 30 6 0.000000087 -0.000000735 -0.000000246 31 6 0.000000044 -0.000000652 -0.000000053 32 1 -0.000000212 -0.000000318 -0.000001029 33 1 0.000000292 -0.000000647 0.000000639 34 1 0.000000259 -0.000000821 0.000000347 35 1 -0.000000495 0.000000995 -0.000001089 36 1 -0.000000559 0.000001092 -0.000001327 37 1 -0.000000603 0.000000451 -0.000001907 38 1 0.000000081 0.000000870 0.000000876 39 1 -0.000000257 0.000001865 0.000000365 40 1 -0.000000204 0.000000465 -0.000000416 41 1 -0.000000407 0.000002615 0.000000321 42 1 0.000000585 -0.000000765 0.000001499 43 1 0.000000167 -0.000002332 -0.000001015 44 1 0.000000598 0.000000974 0.000002856 45 1 0.000000161 -0.000002162 -0.000000885 46 1 -0.000000114 0.000000266 -0.000000199 47 1 0.000000199 -0.000001973 -0.000000603 48 1 -0.000000069 0.000000460 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002856 RMS 0.000000895 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 0.000000017 Search for a local minimum. Step number 230 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -1.68D-11 DEPred=-3.16D-11 R= 5.32D-01 Trust test= 5.32D-01 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.46841239D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00979 D103 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13266 D105 3.13799 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14085 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 0.00000 0.00000 3.13437 D112 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.012292D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595297 2.560095 2 9 0 -3.572668 -1.272267 1.666707 3 9 0 -6.950204 -1.307317 -1.571082 4 8 0 -0.926175 0.488300 -1.189485 5 7 0 -2.337251 2.045228 0.855978 6 7 0 1.552299 -0.731093 0.280552 7 7 0 -2.056193 2.825219 -0.211330 8 7 0 -3.813797 3.660731 0.926679 9 7 0 8.536344 1.812190 -1.368968 10 6 0 -1.598769 -0.113586 -0.111398 11 6 0 -0.842048 -1.436828 0.230527 12 6 0 -1.565816 0.843140 1.104103 13 6 0 -3.049142 -0.441380 -0.492669 14 6 0 -0.675950 -2.318587 -1.010151 15 6 0 0.497082 -1.198518 0.876664 16 6 0 -3.964459 -0.998949 0.401755 17 6 0 -3.519975 -0.193039 -1.784363 18 6 0 2.634598 -0.650792 1.128933 19 6 0 -5.275867 -1.299034 0.071115 20 6 0 -4.827796 -0.476981 -2.166574 21 6 0 -3.386782 2.555502 1.518559 22 6 0 2.388948 -1.078344 2.411132 23 6 0 -5.685238 -1.026158 -1.225832 24 6 0 3.909278 -0.131163 0.612458 25 6 0 -2.971912 3.777370 -0.126774 26 6 0 5.071598 -0.109639 1.399205 27 6 0 3.974888 0.359375 -0.700588 28 6 0 6.261740 0.388752 0.895851 29 6 0 5.160127 0.859834 -1.215768 30 6 0 6.313204 0.878164 -0.418293 31 6 0 7.538601 1.392800 -0.942215 32 1 0 -1.464038 -1.965965 0.958891 33 1 0 -0.528808 1.131598 1.293866 34 1 0 -1.974408 0.369027 1.996215 35 1 0 -0.042105 -1.822150 -1.746427 36 1 0 -1.646864 -2.529383 -1.465652 37 1 0 -0.212384 -3.269210 -0.733929 38 1 0 -1.187109 1.430095 -1.201668 39 1 0 -2.826933 0.228625 -2.503488 40 1 0 -5.949624 -1.729875 0.802051 41 1 0 -5.179902 -0.279682 -3.172800 42 1 0 -3.793327 2.101897 2.411759 43 1 0 3.058309 -1.114280 3.258707 44 1 0 -3.024283 4.579919 -0.849814 45 1 0 5.054314 -0.489583 2.415245 46 1 0 3.078634 0.343096 -1.310279 47 1 0 7.153816 0.399601 1.512882 48 1 0 5.198835 1.237886 -2.231902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610423 4.273331 6.297522 0.000000 5 N 5.076672 3.631709 6.197541 2.932419 0.000000 6 N 2.562273 5.336627 8.720845 3.129019 4.813281 7 N 5.930673 4.755640 6.548139 2.773971 1.351491 8 N 7.158650 4.994022 6.384150 4.783391 2.189757 9 N 9.352238 12.859136 15.798903 9.556368 11.101340 10 C 3.861740 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673142 2.969668 6.385352 2.407404 1.449722 13 C 5.018739 2.372205 4.138974 2.420093 2.916995 14 C 3.916893 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839986 3.023241 4.307640 16 C 5.231483 1.352148 3.591915 3.738331 3.481542 17 C 6.260151 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261436 9.979455 4.399056 5.662359 19 C 6.538939 2.333992 2.345268 4.868624 4.520571 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961497 3.835142 6.096329 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138955 5.874705 23 C 7.499629 3.590307 1.341039 4.994355 4.997636 24 C 3.978994 7.641537 11.139099 5.197339 6.619298 25 C 7.073805 5.392246 6.615654 4.016513 2.090194 26 C 4.702538 8.726202 12.441092 6.559888 7.734959 27 C 4.976474 8.076630 11.085723 4.927074 6.716256 28 C 6.077493 10.003439 13.546877 7.484962 8.757177 29 C 6.294000 9.440139 12.307840 6.097688 7.868162 30 C 6.766619 10.329668 13.491599 7.290771 8.821348 31 C 8.191203 11.720468 14.751664 8.516554 10.059404 32 H 2.768309 2.329923 6.077219 3.305788 4.106429 33 H 3.272546 3.896493 7.442484 2.595913 2.072904 34 H 3.416594 2.314489 6.347778 3.355846 2.059476 35 H 4.387108 4.941329 6.929476 2.535734 5.195847 36 H 4.784287 3.885967 5.443342 3.114815 5.176260 37 H 3.821659 4.587194 7.067395 3.851741 5.940212 38 H 5.206635 4.606650 6.390865 0.977350 2.436211 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225280 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869979 3.462480 6.119774 4.877828 2.131624 43 H 2.446470 6.821238 11.114605 6.183105 6.698333 44 H 8.006790 6.393879 7.112850 4.610725 3.131517 45 H 4.433281 8.694695 12.675485 7.050998 7.968174 46 H 4.908833 7.464025 10.167078 4.009261 6.076326 47 H 6.775795 10.857084 14.537806 8.520382 9.655049 48 H 7.117699 9.921657 12.430362 6.258135 8.184094 6 7 8 9 10 6 N 0.000000 7 N 5.090238 0.000000 8 N 6.964236 2.254399 0.000000 9 N 7.613546 10.703653 12.696971 0.000000 10 C 3.234837 2.975869 4.497713 10.392815 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588744 2.428883 3.608839 10.445514 1.547208 13 C 4.674940 3.425751 4.407558 11.835116 1.535057 14 C 3.025086 5.385344 7.024930 10.102397 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524586 4.317593 4.691574 12.934761 2.577534 17 C 5.502849 3.704993 4.720977 12.228996 2.548756 18 C 1.377523 5.990198 7.759635 6.865595 4.443918 19 C 6.854945 5.239804 5.241080 14.231329 3.867771 20 C 6.838027 4.733845 5.264701 13.582220 3.844791 21 C 6.060437 2.199030 1.324460 12.290291 3.602469 22 C 2.315154 6.471042 7.945846 7.773984 4.816202 23 C 7.398527 5.388162 5.486577 14.502762 4.332895 24 C 2.454675 6.708626 8.609476 5.395591 5.555435 25 C 6.400050 1.323738 1.353564 11.740738 4.126173 26 C 3.744737 7.874809 9.663809 4.833288 6.839279 27 C 2.832083 6.534041 8.614555 4.833662 5.624632 28 C 4.879701 8.737862 10.593547 3.511325 7.940686 29 C 4.217398 7.546317 9.641909 3.511309 6.917359 30 C 5.073885 8.595386 10.588096 2.592014 7.979791 31 C 6.468531 9.728622 11.726603 1.163399 9.297902 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971099 2.732558 4.162030 9.472638 2.161034 34 H 4.073258 3.303456 3.919512 11.130278 2.194551 35 H 2.800209 5.292553 7.171691 9.324199 2.831203 36 H 4.064200 5.514765 6.981143 11.070517 2.769908 37 H 3.253507 6.388646 7.984477 10.137265 3.502509 38 H 3.791051 1.918970 4.050319 9.732396 1.934193 39 H 5.277273 3.548285 4.951696 11.529045 2.710643 40 H 7.586064 6.077387 5.799649 15.069931 4.730404 41 H 7.579706 5.307379 5.847976 13.991610 4.714263 42 H 6.414327 3.228223 2.153102 12.899558 4.011330 43 H 3.359212 7.329320 8.687055 7.745222 5.835013 44 H 7.101386 2.103291 2.150387 11.898653 4.960478 45 H 4.108448 8.273216 9.903752 5.634089 7.126626 46 H 2.452412 5.808190 7.969711 5.652281 4.850152 47 H 5.845862 9.678884 11.457187 3.494545 8.916804 48 H 4.846290 7.696607 9.852631 3.494774 7.247788 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439587 22 C 3.914446 4.587001 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177824 6.532327 24 C 4.942240 5.582798 7.052457 5.333104 3.584987 25 C 5.643744 3.478775 4.235292 6.573621 6.148193 26 C 6.172395 6.711940 8.344799 6.612016 4.731269 27 C 5.224576 5.847250 7.072584 5.375649 4.124304 28 C 7.364727 7.843498 9.450378 7.687267 5.979220 29 C 6.587301 7.114800 8.343149 6.648642 5.509907 30 C 7.548363 8.024828 9.455171 7.708293 6.310055 31 C 8.922858 9.347724 10.754842 9.014314 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767853 1.089768 2.829551 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931636 6.400639 5.626443 43 H 4.948403 5.464095 7.199068 5.798119 3.498729 44 H 6.490804 4.461888 5.034046 7.289017 6.983630 45 H 6.359037 6.879052 8.609546 6.922031 4.861911 46 H 4.573179 5.258346 6.231656 4.612107 3.718024 47 H 8.303659 8.740470 10.432155 8.663687 6.875381 48 H 7.050526 7.552830 8.594998 6.975261 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770289 4.299013 6.832946 4.530031 4.985246 22 C 6.664058 7.300775 1.373746 8.017093 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924215 7.806560 1.470228 9.274905 9.174915 25 C 4.906905 4.337295 7.253852 5.578284 5.069970 26 C 9.134336 9.162816 2.510949 10.499930 10.528425 27 C 8.129786 7.592938 2.482733 9.429863 8.963027 28 C 10.331747 10.158936 3.780363 11.689534 11.537147 29 C 9.451430 8.762193 3.762700 10.734373 10.121745 30 C 10.479808 9.985241 4.273612 11.801961 11.358467 31 C 11.825697 11.203402 5.702208 13.133294 12.566738 32 H 2.738179 3.859480 4.307831 3.970262 4.827056 33 H 4.139902 4.491908 3.634729 5.471532 5.748345 34 H 2.893780 4.122798 4.799494 4.169901 5.117262 35 H 4.547220 3.840706 4.099330 5.565014 4.988872 36 H 3.346742 3.011415 5.347139 4.128568 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699276 4.790500 7.109230 4.386669 5.355546 43 H 7.582528 8.339968 2.220426 8.924873 9.593252 44 H 5.794318 4.888785 7.956049 6.362376 5.527997 45 H 9.254828 9.552124 2.745107 10.623690 10.892626 46 H 7.371384 6.637307 2.671093 8.625691 7.994836 47 H 11.260843 11.187174 4.655543 12.627790 12.564467 48 H 9.793137 8.846778 4.630079 11.020855 10.172431 21 22 23 24 25 21 C 0.000000 22 C 6.881903 0.000000 23 C 5.063879 8.855660 0.000000 24 C 7.827623 2.538461 9.809948 0.000000 25 C 2.090980 7.665360 5.625296 7.948199 0.000000 26 C 8.869127 3.026384 11.110372 1.403718 9.062864 27 C 7.996360 3.776909 9.773107 1.403218 7.763374 28 C 9.908409 4.409871 12.216129 2.425840 9.888823 29 C 9.132442 4.958868 11.008134 2.426748 8.707927 30 C 10.032676 5.218559 12.175433 2.803578 9.731585 31 C 11.259276 6.623474 13.446253 4.232193 10.808423 32 H 4.945082 4.212170 4.845078 5.688501 6.036410 33 H 3.200939 3.826934 6.131359 4.664278 3.871316 34 H 2.646437 4.615833 5.108659 6.064877 4.137499 35 H 6.403970 4.873249 5.722725 4.902775 6.523931 36 H 6.147266 5.781241 4.315746 6.398494 6.582058 37 H 7.005553 4.632302 5.935098 5.352400 7.591964 38 H 3.674879 5.668578 5.125127 5.630430 3.138569 39 H 4.680240 7.284714 3.372950 7.430686 4.273568 40 H 5.044403 8.517360 2.162736 9.989483 6.329237 41 H 5.767355 9.439578 2.145524 9.847001 5.532917 42 H 1.081130 6.952298 5.157143 8.219134 3.150568 43 H 7.618046 1.080610 9.826926 2.948441 8.470731 44 H 3.136696 8.482499 6.216926 8.509219 1.081487 45 H 9.018242 2.729621 11.352679 2.165551 9.438699 46 H 7.395855 4.042902 8.870595 2.147512 7.057197 47 H 10.758818 5.069038 13.205100 3.408739 10.799452 48 H 9.461231 5.900691 11.162487 3.409931 8.811450 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076901 7.522889 8.394713 33 H 5.737274 4.985725 6.842644 6.223833 7.057538 34 H 7.087436 6.531995 8.309352 7.839599 8.647172 35 H 6.243209 4.689249 7.183883 5.876892 7.031755 36 H 7.694174 6.366659 8.754327 7.608178 8.721871 37 H 6.515644 5.540846 7.612565 6.793014 7.738451 38 H 6.950305 5.295634 7.808287 6.372818 7.561283 39 H 8.816588 7.037919 9.704902 8.114787 9.397448 40 H 11.155675 10.252747 12.394143 11.584677 12.596351 41 H 11.226103 9.504231 12.161904 10.585116 11.875159 42 H 9.192554 8.547996 10.311994 9.739918 10.566394 43 H 2.918970 4.322938 4.254899 5.323128 5.299482 44 H 9.622543 8.174574 10.336511 8.997640 10.053749 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375642 3.252962 0.000000 34 H 10.008987 2.605515 1.778923 0.000000 35 H 8.273437 3.059628 4.266719 4.747886 0.000000 36 H 10.001514 2.495852 4.718874 4.526874 1.776025 37 H 9.047402 2.476030 4.855840 4.878031 1.774296 38 H 8.729647 4.034592 2.598106 3.460081 3.490687 39 H 10.546903 4.319928 4.529529 4.581903 3.540351 40 H 13.954418 4.494531 6.149403 4.651211 6.434441 41 H 13.020485 5.807070 6.601173 6.116758 5.550740 42 H 11.839111 4.907536 3.584445 2.546366 6.838151 43 H 6.633718 5.144526 4.666045 5.396511 5.930009 44 H 11.033621 6.968097 4.765888 5.189772 7.119255 45 H 4.581221 6.840291 5.920892 7.093358 6.713324 46 H 4.596591 5.578241 4.518512 6.038776 3.823288 47 H 2.676191 8.953783 7.720525 9.141062 8.206129 48 H 2.676153 8.052310 6.726680 8.371816 6.088264 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929039 6.135528 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410177 7.181037 4.505612 5.348150 4.682227 43 H 6.816212 5.593057 6.662760 8.345199 9.357188 44 H 7.267648 8.338407 3.663386 4.659114 7.148411 45 H 8.007992 6.736595 7.464756 9.317928 11.190503 46 H 5.532234 4.920542 4.403400 6.025991 9.500978 47 H 9.741796 8.530488 8.831859 10.759917 13.294363 48 H 7.851309 7.199939 6.471368 8.093535 11.928982 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484701 7.616169 0.000000 44 H 5.801609 4.167719 9.289875 0.000000 45 H 11.662310 9.219355 2.255152 10.080882 0.000000 46 H 8.488831 8.010667 4.795831 7.443675 4.298394 47 H 13.211269 11.115113 4.702438 11.253937 2.452105 48 H 10.531214 10.157217 6.345181 8.983263 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709215931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 888. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2025 888. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3034. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3412 1525. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001562 -0.000001042 2 9 -0.000000040 -0.000000402 -0.000000392 3 9 -0.000000376 0.000001977 -0.000000063 4 8 -0.000000056 0.000000813 0.000000297 5 7 0.000000456 -0.000000124 0.000001325 6 7 -0.000000054 -0.000000366 -0.000000672 7 7 0.000000282 0.000000393 0.000001845 8 7 0.000000557 0.000000118 0.000002385 9 7 0.000000168 -0.000000518 0.000000035 10 6 -0.000000026 0.000000318 0.000000056 11 6 -0.000000231 -0.000000004 -0.000000827 12 6 0.000000205 -0.000000335 0.000000611 13 6 -0.000000123 0.000000745 0.000000001 14 6 -0.000000492 0.000000682 -0.000001319 15 6 -0.000000155 -0.000000595 -0.000000771 16 6 -0.000000145 0.000000378 -0.000000202 17 6 -0.000000258 0.000001559 0.000000176 18 6 0.000000026 -0.000001059 -0.000000640 19 6 -0.000000228 0.000000777 -0.000000250 20 6 -0.000000326 0.000001981 0.000000195 21 6 0.000000632 -0.000000399 0.000001732 22 6 0.000000065 -0.000001755 -0.000000979 23 6 -0.000000299 0.000001589 -0.000000049 24 6 0.000000006 -0.000000965 -0.000000565 25 6 0.000000657 0.000000574 0.000002394 26 6 0.000000136 -0.000001590 -0.000000663 27 6 -0.000000024 -0.000000200 -0.000000297 28 6 0.000000157 -0.000001464 -0.000000598 29 6 0.000000057 -0.000000089 -0.000000076 30 6 0.000000142 -0.000000707 -0.000000272 31 6 -0.000000092 -0.000000718 0.000000004 32 1 -0.000000227 -0.000000323 -0.000001022 33 1 0.000000296 -0.000000668 0.000000639 34 1 0.000000259 -0.000000835 0.000000361 35 1 -0.000000480 0.000001008 -0.000001106 36 1 -0.000000573 0.000001095 -0.000001328 37 1 -0.000000600 0.000000451 -0.000001901 38 1 0.000000076 0.000000861 0.000000872 39 1 -0.000000249 0.000001864 0.000000370 40 1 -0.000000199 0.000000468 -0.000000413 41 1 -0.000000397 0.000002611 0.000000337 42 1 0.000000550 -0.000000794 0.000001568 43 1 0.000000144 -0.000002332 -0.000001049 44 1 0.000000589 0.000000961 0.000002876 45 1 0.000000167 -0.000002185 -0.000000888 46 1 -0.000000116 0.000000285 -0.000000193 47 1 0.000000193 -0.000001995 -0.000000605 48 1 -0.000000082 0.000000477 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002876 RMS 0.000000897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000030 Search for a local minimum. Step number 231 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 1.50D-11 DEPred=-1.01D-12 R=-1.48D+01 Trust test=-1.48D+01 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.01020323D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 -0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 -0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 -0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 -0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 -0.00000 -0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00001 -0.00001 3.13416 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98617 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 0.000269 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.514504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595305 2.560100 2 9 0 -3.572669 -1.272252 1.666717 3 9 0 -6.950207 -1.307324 -1.571069 4 8 0 -0.926174 0.488283 -1.189493 5 7 0 -2.337242 2.045234 0.855958 6 7 0 1.552296 -0.731093 0.280558 7 7 0 -2.056180 2.825216 -0.211356 8 7 0 -3.813783 3.660742 0.926643 9 7 0 8.536332 1.812220 -1.368956 10 6 0 -1.598768 -0.113591 -0.111400 11 6 0 -0.842050 -1.436832 0.230536 12 6 0 -1.565811 0.843145 1.104093 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675954 -2.318601 -1.010135 15 6 0 0.497081 -1.198520 0.876671 16 6 0 -3.964460 -0.998944 0.401763 17 6 0 -3.519976 -0.193055 -1.784363 18 6 0 2.634597 -0.650796 1.128937 19 6 0 -5.275869 -1.299030 0.071127 20 6 0 -4.827797 -0.476997 -2.166571 21 6 0 -3.386773 2.555516 1.518532 22 6 0 2.388950 -1.078352 2.411135 23 6 0 -5.685240 -1.026164 -1.225823 24 6 0 3.909275 -0.131162 0.612461 25 6 0 -2.971895 3.777372 -0.126808 26 6 0 5.071614 -0.109708 1.399183 27 6 0 3.974864 0.359450 -0.700558 28 6 0 6.261754 0.388691 0.895831 29 6 0 5.160101 0.859918 -1.215735 30 6 0 6.313196 0.878180 -0.418286 31 6 0 7.538591 1.392823 -0.942205 32 1 0 -1.464042 -1.965962 0.958904 33 1 0 -0.528802 1.131601 1.293854 34 1 0 -1.974405 0.369042 1.996209 35 1 0 -0.042108 -1.822172 -1.746415 36 1 0 -1.646869 -2.529399 -1.465634 37 1 0 -0.212389 -3.269222 -0.733905 38 1 0 -1.187105 1.430079 -1.201684 39 1 0 -2.826933 0.228601 -2.503491 40 1 0 -5.949626 -1.729863 0.802066 41 1 0 -5.179904 -0.279706 -3.172797 42 1 0 -3.793321 2.101919 2.411735 43 1 0 3.058313 -1.114286 3.258709 44 1 0 -3.024263 4.579915 -0.849855 45 1 0 5.054347 -0.489716 2.415198 46 1 0 3.078597 0.343223 -1.310229 47 1 0 7.153845 0.399486 1.512841 48 1 0 5.198792 1.238029 -2.231848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610430 4.273331 6.297522 0.000000 5 N 5.076686 3.631711 6.197544 2.932419 0.000000 6 N 2.562273 5.336624 8.720844 3.129016 4.813271 7 N 5.930686 4.755644 6.548146 2.773972 1.351491 8 N 7.158666 4.994024 6.384152 4.783390 2.189757 9 N 9.352237 12.859129 15.798901 9.556360 11.101313 10 C 3.861747 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369626 2.393664 3.840773 12 C 3.673155 2.969669 6.385353 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916997 14 C 3.916887 4.080606 6.379936 2.823717 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481545 17 C 6.260155 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261435 9.979455 4.399057 5.662356 19 C 6.538941 2.333991 2.345268 4.868624 4.520574 20 C 7.406454 4.111189 2.355565 4.136316 4.658347 21 C 5.961513 3.835144 6.096329 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138960 5.874713 23 C 7.499631 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641534 11.139099 5.197338 6.619288 25 C 7.073819 5.392250 6.615662 4.016513 2.090195 26 C 4.702538 8.726209 12.441096 6.559901 7.734986 27 C 4.976473 8.076615 11.085716 4.927051 6.716196 28 C 6.077493 10.003443 13.546881 7.484972 8.757194 29 C 6.293999 9.440125 12.307833 6.097667 7.868103 30 C 6.766618 10.329663 13.491597 7.290765 8.821326 31 C 8.191202 11.720461 14.751662 8.516547 10.059379 32 H 2.768308 2.329923 6.077218 3.305787 4.106430 33 H 3.272561 3.896494 7.442484 2.595915 2.072904 34 H 3.416607 2.314489 6.347778 3.355846 2.059477 35 H 4.387104 4.941331 6.929477 2.535732 5.195846 36 H 4.784282 3.885969 5.443342 3.114813 5.176261 37 H 3.821648 4.587195 7.067395 3.851739 5.940212 38 H 5.206645 4.606652 6.390866 0.977350 2.436211 39 H 6.469806 4.494366 4.497763 2.325277 3.850436 40 H 6.940891 2.570399 2.609880 5.841366 5.225283 41 H 8.361934 5.195118 2.599135 4.755788 5.451325 42 H 5.869995 3.462480 6.119771 4.877827 2.131624 43 H 2.446471 6.821240 11.114607 6.183111 6.698342 44 H 8.006804 6.393883 7.112859 4.610725 3.131518 45 H 4.433281 8.694710 12.675493 7.051022 7.968236 46 H 4.908832 7.464001 10.167067 4.009215 6.076226 47 H 6.775795 10.857094 14.537812 8.520399 9.655087 48 H 7.117698 9.921636 12.430351 6.258101 8.184005 6 7 8 9 10 6 N 0.000000 7 N 5.090227 0.000000 8 N 6.964226 2.254399 0.000000 9 N 7.613547 10.703621 12.696935 0.000000 10 C 3.234833 2.975871 4.497713 10.392807 0.000000 11 C 2.496691 4.453587 5.941467 10.053296 1.562212 12 C 3.588736 2.428883 3.608840 10.445495 1.547209 13 C 4.674938 3.425755 4.407558 11.835110 1.535057 14 C 3.025090 5.385344 7.024930 10.102408 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524584 4.317598 4.691576 12.934755 2.577534 17 C 5.502847 3.704998 4.720977 12.228992 2.548756 18 C 1.377523 5.990194 7.759632 6.865595 4.443917 19 C 6.854944 5.239809 5.241082 14.231325 3.867771 20 C 6.838025 4.733851 5.264701 13.582218 3.844791 21 C 6.060428 2.199029 1.324460 12.290261 3.602468 22 C 2.315154 6.471050 7.945857 7.773982 4.816206 23 C 7.398526 5.388168 5.486579 14.502759 4.332896 24 C 2.454675 6.708614 8.609465 5.395591 5.555432 25 C 6.400039 1.323738 1.353564 11.740700 4.126174 26 C 3.744735 7.874837 9.663844 4.833288 6.839289 27 C 2.832085 6.533974 8.614485 4.833662 5.624611 28 C 4.879700 8.737880 10.593570 3.511325 7.940693 29 C 4.217400 7.546250 9.641836 3.511309 6.917339 30 C 5.073885 8.595360 10.588069 2.592014 7.979785 31 C 6.468531 9.728592 11.726570 1.163399 9.297895 32 H 3.329166 4.967446 6.097715 10.940798 2.143590 33 H 2.971088 2.732557 4.162031 9.472616 2.161034 34 H 4.073251 3.303456 3.919512 11.130260 2.194551 35 H 2.800213 5.292552 7.171689 9.324211 2.831203 36 H 4.064203 5.514767 6.981143 11.070527 2.769908 37 H 3.253514 6.388647 7.984477 10.137281 3.502508 38 H 3.791045 1.918971 4.050318 9.732380 1.934193 39 H 5.277271 3.548289 4.951696 11.529041 2.710643 40 H 7.586063 6.077392 5.799652 15.069926 4.730404 41 H 7.579705 5.307385 5.847977 13.991608 4.714263 42 H 6.414319 3.228223 2.153102 12.899530 4.011329 43 H 3.359212 7.329328 8.687067 7.745219 5.835017 44 H 7.101375 2.103291 2.150387 11.898611 4.960479 45 H 4.108444 8.273279 9.903829 5.634089 7.126647 46 H 2.452418 5.808076 7.969595 5.652280 4.850114 47 H 5.845860 9.678924 11.457238 3.494545 8.916818 48 H 4.846293 7.696504 9.852519 3.494774 7.247758 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922276 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439586 22 C 3.914446 4.587008 6.197632 4.757829 2.438891 23 C 5.074064 5.088470 2.797945 5.177825 6.532326 24 C 4.942240 5.582790 7.052455 5.333107 3.584987 25 C 5.643745 3.478775 4.235296 6.573622 6.148192 26 C 6.172392 6.711961 8.344807 6.612001 4.731267 27 C 5.224579 5.847205 7.072569 5.375677 4.124306 28 C 7.364726 7.843512 9.450383 7.687257 5.979219 29 C 6.587304 7.114758 8.343135 6.648668 5.509908 30 C 7.548364 8.024813 9.455166 7.708301 6.310055 31 C 8.922859 9.347706 10.754836 9.014323 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151375 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133505 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396273 7.033532 42 H 5.098077 2.873367 3.931634 6.400638 5.626444 43 H 4.948404 5.464103 7.199071 5.798116 3.498729 44 H 6.490804 4.461888 5.034050 7.289017 6.983629 45 H 6.359031 6.879099 8.609562 6.921999 4.861907 46 H 4.573185 5.258269 6.231630 4.612159 3.718028 47 H 8.303656 8.740498 10.432165 8.663668 6.875379 48 H 7.050531 7.552767 8.594976 6.975302 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832944 4.530032 4.985245 22 C 6.664060 7.300778 1.373746 8.017094 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806559 1.470228 9.274903 9.174915 25 C 4.906910 4.337300 7.253848 5.578290 5.069976 26 C 9.134343 9.162823 2.510949 10.499935 10.528430 27 C 8.129773 7.592926 2.482733 9.429852 8.963018 28 C 10.331751 10.158942 3.780362 11.689537 11.537151 29 C 9.451417 8.762181 3.762700 10.734362 10.121736 30 C 10.479803 9.985238 4.273612 11.801957 11.358465 31 C 11.825691 11.203398 5.702207 13.133289 12.566736 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471533 5.748346 34 H 2.893780 4.122798 4.799492 4.169901 5.117262 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492592 5.581312 38 H 4.023046 2.901098 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699274 4.790496 7.109229 4.386667 5.355542 43 H 7.582531 8.339971 2.220425 8.924875 9.593254 44 H 5.794324 4.888791 7.956044 6.362384 5.528005 45 H 9.254842 9.552137 2.745106 10.623701 10.892637 46 H 7.371362 6.637285 2.671093 8.625673 7.994820 47 H 11.260852 11.187185 4.655543 12.627798 12.564475 48 H 9.793117 8.846760 4.630079 11.020839 10.172417 21 22 23 24 25 21 C 0.000000 22 C 6.881913 0.000000 23 C 5.063879 8.855662 0.000000 24 C 7.827614 2.538461 9.809946 0.000000 25 C 2.090980 7.665368 5.625302 7.948186 0.000000 26 C 8.869159 3.026385 11.110377 1.403718 9.062896 27 C 7.996298 3.776907 9.773098 1.403218 7.763301 28 C 9.908429 4.409872 12.216133 2.425840 9.888843 29 C 9.132378 4.958866 11.008126 2.426748 8.707851 30 C 10.032653 5.218557 12.175431 2.803577 9.731557 31 C 11.259248 6.623473 13.446250 4.232192 10.808388 32 H 4.945083 4.212170 4.845077 5.688501 6.036412 33 H 3.200939 3.826943 6.131360 4.664268 3.871316 34 H 2.646437 4.615840 5.108659 6.064870 4.137499 35 H 6.403969 4.873246 5.722726 4.902778 6.523930 36 H 6.147266 5.781238 4.315747 6.398497 6.582059 37 H 7.005553 4.632295 5.935099 5.352405 7.591965 38 H 3.674878 5.668585 5.125128 5.630425 3.138569 39 H 4.680238 7.284718 3.372950 7.430686 4.273571 40 H 5.044404 8.517360 2.162736 9.989481 6.329243 41 H 5.767355 9.439581 2.145524 9.847001 5.532923 42 H 1.081130 6.952309 5.157139 8.219126 3.150568 43 H 7.618057 1.080610 9.826928 2.948439 8.470740 44 H 3.136696 8.482507 6.216934 8.509205 1.081487 45 H 9.018312 2.729624 11.352689 2.165551 9.438771 46 H 7.395752 4.042900 8.870580 2.147512 7.057076 47 H 10.758863 5.069039 13.205108 3.408739 10.799499 48 H 9.461134 5.900688 11.162474 3.409931 8.811333 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143537 8.076898 7.522893 8.394714 33 H 5.737300 4.985670 6.842660 6.223782 7.057520 34 H 7.087455 6.531955 8.309364 7.839561 8.647157 35 H 6.243194 4.689281 7.183874 5.876921 7.031764 36 H 7.694160 6.366685 8.754318 7.608203 8.721879 37 H 6.515619 5.540890 7.612549 6.793056 7.738464 38 H 6.950325 5.295592 7.808300 6.372778 7.561271 39 H 8.816596 7.037907 9.704908 8.114776 9.397446 40 H 11.155680 10.252737 12.394146 11.584668 12.596347 41 H 11.226109 9.504223 12.161908 10.585109 11.875158 42 H 9.192586 8.547939 10.312015 9.739860 10.566373 43 H 2.918972 4.322933 4.254899 5.323123 5.299479 44 H 9.622576 8.174497 10.336532 8.997559 10.053718 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375621 3.252962 0.000000 34 H 10.008970 2.605516 1.778922 0.000000 35 H 8.273447 3.059628 4.266717 4.747886 0.000000 36 H 10.001524 2.495851 4.718873 4.526875 1.776026 37 H 9.047417 2.476030 4.855839 4.878031 1.774296 38 H 8.729632 4.034592 2.598107 3.460081 3.490686 39 H 10.546900 4.319926 4.529530 4.581903 3.540351 40 H 13.954413 4.494531 6.149403 4.651211 6.434442 41 H 13.020484 5.807068 6.601174 6.116758 5.550740 42 H 11.839086 4.907536 3.584447 2.546366 6.838150 43 H 6.633714 5.144525 4.666054 5.396518 5.930006 44 H 11.033583 6.968099 4.765887 5.189772 7.119254 45 H 4.581221 6.840284 5.920949 7.093403 6.713294 46 H 4.596591 5.578249 4.518420 6.038710 3.823348 47 H 2.676191 8.953779 7.720558 9.141089 8.206110 48 H 2.676153 8.052317 6.726607 8.371759 6.088309 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822066 0.000000 39 H 3.174313 4.711904 2.413978 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410176 7.181036 4.505611 5.348147 4.682226 43 H 6.816208 5.593050 6.662767 8.345203 9.357189 44 H 7.267650 8.338407 3.663386 4.659119 7.148419 45 H 8.007962 6.736543 7.464795 9.317943 11.190513 46 H 5.532281 4.920620 4.403322 6.025968 9.500962 47 H 9.741778 8.530457 8.831886 10.759928 13.294370 48 H 7.851349 7.200002 6.471306 8.093516 11.928967 41 42 43 44 45 41 H 0.000000 42 H 6.227500 0.000000 43 H 10.484703 7.616181 0.000000 44 H 5.801618 4.167719 9.289884 0.000000 45 H 11.662319 9.219426 2.255160 10.080956 0.000000 46 H 8.488818 8.010573 4.795825 7.443548 4.298394 47 H 13.211278 11.115158 4.702440 11.253986 2.452106 48 H 10.531203 10.157129 6.345175 8.983137 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710680817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1407 335. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3021 821. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001617 -0.000001122 2 9 0.000000001 -0.000000378 -0.000000420 3 9 -0.000000384 0.000001980 -0.000000061 4 8 -0.000000099 0.000000926 0.000000331 5 7 0.000000330 -0.000000141 0.000001254 6 7 -0.000000085 -0.000000442 -0.000000659 7 7 0.000000598 0.000000540 0.000001814 8 7 0.000000800 0.000000164 0.000002579 9 7 0.000000113 -0.000000557 0.000000056 10 6 -0.000000095 0.000000371 0.000000047 11 6 -0.000000191 0.000000013 -0.000000746 12 6 0.000000226 -0.000000440 0.000000511 13 6 -0.000000141 0.000000771 0.000000051 14 6 -0.000000464 0.000000671 -0.000001296 15 6 -0.000000138 -0.000000600 -0.000000773 16 6 -0.000000130 0.000000388 -0.000000197 17 6 -0.000000252 0.000001578 0.000000196 18 6 0.000000015 -0.000001079 -0.000000737 19 6 -0.000000207 0.000000784 -0.000000257 20 6 -0.000000329 0.000001982 0.000000170 21 6 0.000000448 -0.000000340 0.000001750 22 6 0.000000069 -0.000001693 -0.000000903 23 6 -0.000000313 0.000001574 -0.000000046 24 6 0.000000022 -0.000000944 -0.000000558 25 6 0.000000364 0.000000302 0.000002287 26 6 0.000000094 -0.000001596 -0.000000669 27 6 -0.000000045 -0.000000221 -0.000000282 28 6 0.000000133 -0.000001481 -0.000000472 29 6 -0.000000057 -0.000000135 -0.000000148 30 6 0.000000081 -0.000000749 -0.000000235 31 6 0.000000154 -0.000000597 -0.000000091 32 1 -0.000000216 -0.000000323 -0.000001024 33 1 0.000000302 -0.000000655 0.000000625 34 1 0.000000238 -0.000000848 0.000000367 35 1 -0.000000501 0.000000999 -0.000001081 36 1 -0.000000564 0.000001081 -0.000001344 37 1 -0.000000611 0.000000447 -0.000001913 38 1 0.000000094 0.000000856 0.000000891 39 1 -0.000000248 0.000001873 0.000000366 40 1 -0.000000194 0.000000466 -0.000000412 41 1 -0.000000396 0.000002615 0.000000331 42 1 0.000000559 -0.000000787 0.000001540 43 1 0.000000166 -0.000002327 -0.000001014 44 1 0.000000615 0.000000946 0.000002885 45 1 0.000000157 -0.000002136 -0.000000871 46 1 -0.000000095 0.000000257 -0.000000199 47 1 0.000000212 -0.000001960 -0.000000594 48 1 -0.000000063 0.000000459 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002885 RMS 0.000000896 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 0.000000034 Search for a local minimum. Step number 232 out of a maximum of 288 All quantities 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= -1.18D-11 DEPred=-1.51D-11 R= 7.81D-01 Trust test= 7.81D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.42651945D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 -0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.224156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595300 2.560095 2 9 0 -3.572667 -1.272264 1.666709 3 9 0 -6.950205 -1.307317 -1.571078 4 8 0 -0.926175 0.488297 -1.189487 5 7 0 -2.337248 2.045228 0.855975 6 7 0 1.552299 -0.731095 0.280552 7 7 0 -2.056191 2.825217 -0.211335 8 7 0 -3.813792 3.660734 0.926675 9 7 0 8.536342 1.812196 -1.368964 10 6 0 -1.598768 -0.113587 -0.111400 11 6 0 -0.842049 -1.436830 0.230527 12 6 0 -1.565814 0.843140 1.104101 13 6 0 -3.049142 -0.441381 -0.492669 14 6 0 -0.675951 -2.318590 -1.010150 15 6 0 0.497082 -1.198520 0.876664 16 6 0 -3.964458 -0.998948 0.401757 17 6 0 -3.519976 -0.193041 -1.784363 18 6 0 2.634597 -0.650794 1.128933 19 6 0 -5.275867 -1.299033 0.071118 20 6 0 -4.827797 -0.476983 -2.166573 21 6 0 -3.386778 2.555505 1.518556 22 6 0 2.388948 -1.078346 2.411132 23 6 0 -5.685239 -1.026158 -1.225830 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971909 3.777369 -0.126779 26 6 0 5.071600 -0.109647 1.399203 27 6 0 3.974885 0.359385 -0.700584 28 6 0 6.261741 0.388745 0.895850 29 6 0 5.160123 0.859846 -1.215763 30 6 0 6.313202 0.878168 -0.418291 31 6 0 7.538599 1.392805 -0.942212 32 1 0 -1.464039 -1.965965 0.958892 33 1 0 -0.528806 1.131597 1.293863 34 1 0 -1.974406 0.369029 1.996213 35 1 0 -0.042105 -1.822155 -1.746426 36 1 0 -1.646866 -2.529386 -1.465651 37 1 0 -0.212385 -3.269213 -0.733927 38 1 0 -1.187109 1.430093 -1.201671 39 1 0 -2.826933 0.228622 -2.503489 40 1 0 -5.949624 -1.729872 0.802054 41 1 0 -5.179903 -0.279685 -3.172799 42 1 0 -3.793321 2.101902 2.411758 43 1 0 3.058308 -1.114281 3.258707 44 1 0 -3.024281 4.579917 -0.849822 45 1 0 5.054317 -0.489600 2.415239 46 1 0 3.078629 0.343112 -1.310273 47 1 0 7.153819 0.399588 1.512878 48 1 0 5.198829 1.237906 -2.231894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439092 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076673 3.631708 6.197541 2.932418 0.000000 6 N 2.562273 5.336626 8.720845 3.129019 4.813280 7 N 5.930675 4.755639 6.548138 2.773970 1.351490 8 N 7.158651 4.994022 6.384152 4.783391 2.189757 9 N 9.352238 12.859133 15.798903 9.556366 11.101334 10 C 3.861741 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673144 2.969667 6.385352 2.407404 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916892 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231482 1.352149 3.591915 3.738331 3.481542 17 C 6.260151 3.616268 3.612973 2.746981 3.657879 18 C 2.537916 6.261435 9.979455 4.399056 5.662357 19 C 6.538938 2.333992 2.345268 4.868624 4.520571 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961498 3.835143 6.096331 4.202548 1.341979 22 C 1.712090 6.011042 10.155304 5.138956 5.874705 23 C 7.499628 3.590308 1.341039 4.994356 4.997636 24 C 3.978994 7.641535 11.139099 5.197339 6.619295 25 C 7.073807 5.392245 6.615653 4.016512 2.090194 26 C 4.702538 8.726201 12.441092 6.559890 7.734961 27 C 4.976474 8.076626 11.085722 4.927071 6.716246 28 C 6.077493 10.003438 13.546877 7.484963 8.757177 29 C 6.294000 9.440136 12.307839 6.097685 7.868152 30 C 6.766619 10.329666 13.491599 7.290770 8.821342 31 C 8.191202 11.720465 14.751663 8.516553 10.059398 32 H 2.768308 2.329923 6.077218 3.305788 4.106429 33 H 3.272548 3.896493 7.442483 2.595913 2.072904 34 H 3.416595 2.314488 6.347778 3.355846 2.059476 35 H 4.387107 4.941330 6.929477 2.535734 5.195847 36 H 4.784286 3.885968 5.443342 3.114815 5.176260 37 H 3.821658 4.587194 7.067395 3.851741 5.940212 38 H 5.206637 4.606650 6.390865 0.977350 2.436210 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940888 2.570400 2.609880 5.841366 5.225280 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869979 3.462482 6.119777 4.877829 2.131624 43 H 2.446470 6.821236 11.114605 6.183106 6.698332 44 H 8.006792 6.393877 7.112848 4.610724 3.131517 45 H 4.433281 8.694695 12.675486 7.051001 7.968180 46 H 4.908833 7.464021 10.167077 4.009255 6.076311 47 H 6.775795 10.857084 14.537806 8.520384 9.655051 48 H 7.117699 9.921653 12.430361 6.258130 8.184080 6 7 8 9 10 6 N 0.000000 7 N 5.090236 0.000000 8 N 6.964235 2.254399 0.000000 9 N 7.613546 10.703647 12.696962 0.000000 10 C 3.234836 2.975869 4.497714 10.392813 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588743 2.428883 3.608839 10.445509 1.547208 13 C 4.674940 3.425750 4.407559 11.835115 1.535057 14 C 3.025086 5.385343 7.024931 10.102399 2.553700 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524586 4.317592 4.691575 12.934759 2.577534 17 C 5.502849 3.704992 4.720979 12.228995 2.548756 18 C 1.377523 5.990197 7.759633 6.865595 4.443917 19 C 6.854945 5.239803 5.241081 14.231328 3.867771 20 C 6.838027 4.733844 5.264702 13.582221 3.844791 21 C 6.060435 2.199029 1.324460 12.290283 3.602470 22 C 2.315154 6.471043 7.945846 7.773983 4.816202 23 C 7.398527 5.388161 5.486579 14.502762 4.332895 24 C 2.454675 6.708624 8.609472 5.395591 5.555434 25 C 6.400049 1.323738 1.353564 11.740731 4.126172 26 C 3.744737 7.874812 9.663811 4.833288 6.839280 27 C 2.832083 6.534031 8.614543 4.833662 5.624629 28 C 4.879701 8.737863 10.593547 3.511325 7.940686 29 C 4.217398 7.546307 9.641897 3.511309 6.917356 30 C 5.073885 8.595381 10.588088 2.592014 7.979789 31 C 6.468531 9.728617 11.726595 1.163399 9.297900 32 H 3.329166 4.967444 6.097714 10.940797 2.143590 33 H 2.971097 2.732558 4.162030 9.472632 2.161034 34 H 4.073256 3.303456 3.919512 11.130273 2.194551 35 H 2.800210 5.292552 7.171691 9.324201 2.831204 36 H 4.064201 5.514764 6.981144 11.070519 2.769908 37 H 3.253509 6.388646 7.984478 10.137269 3.502509 38 H 3.791051 1.918969 4.050319 9.732393 1.934193 39 H 5.277273 3.548284 4.951698 11.529045 2.710643 40 H 7.586064 6.077386 5.799650 15.069929 4.730403 41 H 7.579706 5.307378 5.847978 13.991610 4.714263 42 H 6.414325 3.228223 2.153102 12.899549 4.011331 43 H 3.359212 7.329321 8.687054 7.745222 5.835013 44 H 7.101385 2.103291 2.150387 11.898647 4.960477 45 H 4.108448 8.273224 9.903759 5.634089 7.126629 46 H 2.452413 5.808174 7.969694 5.652281 4.850147 47 H 5.845862 9.678888 11.457190 3.494545 8.916805 48 H 4.846290 7.696592 9.852613 3.494774 7.247783 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834032 5.829747 20 C 4.749061 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587001 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582795 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235291 6.573621 6.148193 26 C 6.172394 6.711941 8.344799 6.612015 4.731268 27 C 5.224576 5.847242 7.072581 5.375653 4.124304 28 C 7.364727 7.843498 9.450378 7.687267 5.979220 29 C 6.587301 7.114793 8.343147 6.648646 5.509907 30 C 7.548363 8.024824 9.455170 7.708295 6.310055 31 C 8.922858 9.347719 10.754840 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579913 34 H 2.767852 1.089768 2.829550 4.236449 3.133505 35 H 2.167193 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788217 3.750411 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931639 6.400641 5.626443 43 H 4.948404 5.464095 7.199067 5.798119 3.498729 44 H 6.490803 4.461888 5.034045 7.289016 6.983630 45 H 6.359036 6.879056 8.609547 6.922027 4.861910 46 H 4.573180 5.258334 6.231653 4.612115 3.718025 47 H 8.303659 8.740471 10.432155 8.663686 6.875381 48 H 7.050527 7.552820 8.594995 6.975268 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299014 6.832943 4.530033 4.985248 22 C 6.664057 7.300775 1.373746 8.017092 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274904 9.174915 25 C 4.906904 4.337294 7.253851 5.578283 5.069969 26 C 9.134336 9.162817 2.510949 10.499930 10.528426 27 C 8.129784 7.592936 2.482733 9.429861 8.963026 28 C 10.331746 10.158937 3.780363 11.689533 11.537147 29 C 9.451427 8.762192 3.762700 10.734371 10.121744 30 C 10.479807 9.985241 4.273612 11.801960 11.358467 31 C 11.825695 11.203401 5.702207 13.133293 12.566738 32 H 2.738178 3.859480 4.307831 3.970261 4.827056 33 H 4.139901 4.491908 3.634727 5.471532 5.748345 34 H 2.893780 4.122798 4.799492 4.169900 5.117262 35 H 4.547220 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011416 5.347139 4.128569 3.849932 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699278 4.790502 7.109227 4.386672 5.355549 43 H 7.582527 8.339968 2.220425 8.924872 9.593251 44 H 5.794317 4.888784 7.956048 6.362375 5.527995 45 H 9.254829 9.552126 2.745107 10.623690 10.892628 46 H 7.371381 6.637305 2.671093 8.625688 7.994835 47 H 11.260843 11.187176 4.655543 12.627790 12.564468 48 H 9.793134 8.846776 4.630079 11.020852 10.172430 21 22 23 24 25 21 C 0.000000 22 C 6.881901 0.000000 23 C 5.063881 8.855660 0.000000 24 C 7.827619 2.538461 9.809947 0.000000 25 C 2.090980 7.665360 5.625295 7.948196 0.000000 26 C 8.869128 3.026384 11.110372 1.403718 9.062867 27 C 7.996349 3.776909 9.773106 1.403218 7.763364 28 C 9.908407 4.409871 12.216129 2.425840 9.888824 29 C 9.132430 4.958867 11.008133 2.426748 8.707915 30 C 10.032669 5.218559 12.175433 2.803578 9.731580 31 C 11.259268 6.623474 13.446253 4.232192 10.808416 32 H 4.945082 4.212170 4.845078 5.688501 6.036410 33 H 3.200938 3.826934 6.131359 4.664275 3.871316 34 H 2.646437 4.615832 5.108658 6.064874 4.137499 35 H 6.403971 4.873249 5.722726 4.902776 6.523931 36 H 6.147268 5.781242 4.315747 6.398495 6.582057 37 H 7.005554 4.632303 5.935098 5.352402 7.591964 38 H 3.674879 5.668579 5.125127 5.630429 3.138569 39 H 4.680241 7.284715 3.372950 7.430687 4.273567 40 H 5.044404 8.517358 2.162736 9.989482 6.329236 41 H 5.767357 9.439579 2.145524 9.847001 5.532916 42 H 1.081130 6.952296 5.157146 8.219129 3.150568 43 H 7.618044 1.080610 9.826925 2.948441 8.470731 44 H 3.136696 8.482499 6.216924 8.509217 1.081487 45 H 9.018247 2.729621 11.352680 2.165551 9.438707 46 H 7.395840 4.042902 8.870593 2.147512 7.057180 47 H 10.758819 5.069038 13.205101 3.408739 10.799456 48 H 9.461215 5.900690 11.162486 3.409931 8.811433 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737275 4.985715 6.842644 6.223824 7.057533 34 H 7.087436 6.531988 8.309351 7.839592 8.647167 35 H 6.243207 4.689254 7.183883 5.876896 7.031757 36 H 7.694173 6.366663 8.754327 7.608182 8.721873 37 H 6.515642 5.540854 7.612565 6.793022 7.738455 38 H 6.950308 5.295628 7.808288 6.372812 7.561281 39 H 8.816589 7.037918 9.704903 8.114786 9.397448 40 H 11.155675 10.252745 12.394143 11.584676 12.596349 41 H 11.226105 9.504230 12.161905 10.585116 11.875159 42 H 9.192553 8.547986 10.311991 9.739907 10.566386 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622547 8.174563 10.336513 8.997629 10.053744 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252962 0.000000 34 H 10.008982 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526875 1.776025 37 H 9.047406 2.476030 4.855840 4.878031 1.774296 38 H 8.729644 4.034592 2.598106 3.460081 3.490688 39 H 10.546903 4.319927 4.529529 4.581903 3.540352 40 H 13.954416 4.494531 6.149402 4.651210 6.434442 41 H 13.020485 5.807069 6.601173 6.116758 5.550741 42 H 11.839102 4.907537 3.584444 2.546366 6.838153 43 H 6.633717 5.144526 4.666044 5.396509 5.930009 44 H 11.033615 6.968096 4.765888 5.189771 7.119255 45 H 4.581220 6.840290 5.920897 7.093361 6.713321 46 H 4.596591 5.578242 4.518498 6.038765 3.823296 47 H 2.676191 8.953783 7.720527 9.141063 8.206127 48 H 2.676153 8.052311 6.726668 8.371806 6.088271 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174314 4.711906 2.413977 0.000000 40 H 4.929040 6.135529 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410179 7.181038 4.505612 5.348152 4.682230 43 H 6.816212 5.593058 6.662761 8.345200 9.357186 44 H 7.267647 8.338406 3.663385 4.659112 7.148409 45 H 8.007989 6.736590 7.464761 9.317931 11.190503 46 H 5.532241 4.920553 4.403390 6.025989 9.500976 47 H 9.741795 8.530486 8.831862 10.759918 13.294363 48 H 7.851315 7.199949 6.471360 8.093533 11.928979 41 42 43 44 45 41 H 0.000000 42 H 6.227507 0.000000 43 H 10.484701 7.616166 0.000000 44 H 5.801608 4.167719 9.289876 0.000000 45 H 11.662311 9.219360 2.255153 10.080891 0.000000 46 H 8.488830 8.010653 4.795830 7.443658 4.298394 47 H 13.211271 11.115113 4.702438 11.253943 2.452105 48 H 10.531214 10.157202 6.345180 8.983246 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710475285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 888. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1630 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1466. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3132 599. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000046 -0.000001538 -0.000000966 2 9 -0.000000066 -0.000000408 -0.000000404 3 9 -0.000000391 0.000001971 -0.000000067 4 8 -0.000000040 0.000000764 0.000000284 5 7 0.000000579 -0.000000019 0.000001195 6 7 0.000000081 -0.000000290 -0.000000696 7 7 0.000000042 0.000000216 0.000002046 8 7 0.000000378 0.000000242 0.000002199 9 7 0.000000090 -0.000000542 0.000000071 10 6 -0.000000000 0.000000301 0.000000054 11 6 -0.000000281 -0.000000013 -0.000000886 12 6 0.000000114 -0.000000154 0.000000678 13 6 -0.000000142 0.000000710 -0.000000036 14 6 -0.000000512 0.000000676 -0.000001331 15 6 -0.000000207 -0.000000612 -0.000000743 16 6 -0.000000123 0.000000378 -0.000000203 17 6 -0.000000249 0.000001551 0.000000188 18 6 0.000000033 -0.000001063 -0.000000547 19 6 -0.000000224 0.000000775 -0.000000234 20 6 -0.000000318 0.000001981 0.000000210 21 6 0.000000857 -0.000000649 0.000001790 22 6 0.000000074 -0.000001753 -0.000001094 23 6 -0.000000287 0.000001601 -0.000000063 24 6 -0.000000035 -0.000000983 -0.000000565 25 6 0.000000857 0.000000688 0.000002417 26 6 0.000000054 -0.000001602 -0.000000699 27 6 -0.000000048 -0.000000236 -0.000000207 28 6 0.000000137 -0.000001562 -0.000000383 29 6 -0.000000161 -0.000000084 -0.000000194 30 6 -0.000000023 -0.000000777 -0.000000186 31 6 0.000000347 -0.000000542 -0.000000192 32 1 -0.000000232 -0.000000326 -0.000001019 33 1 0.000000294 -0.000000691 0.000000649 34 1 0.000000280 -0.000000839 0.000000351 35 1 -0.000000460 0.000001022 -0.000001127 36 1 -0.000000576 0.000001106 -0.000001317 37 1 -0.000000591 0.000000449 -0.000001891 38 1 0.000000078 0.000000853 0.000000860 39 1 -0.000000253 0.000001855 0.000000380 40 1 -0.000000207 0.000000466 -0.000000412 41 1 -0.000000401 0.000002610 0.000000337 42 1 0.000000515 -0.000000794 0.000001615 43 1 0.000000112 -0.000002343 -0.000001083 44 1 0.000000568 0.000000980 0.000002870 45 1 0.000000190 -0.000002189 -0.000000912 46 1 -0.000000092 0.000000300 -0.000000196 47 1 0.000000237 -0.000001989 -0.000000614 48 1 -0.000000044 0.000000504 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002870 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000063 Search for a local minimum. Step number 233 out of a maximum of 288 All quantities 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=-1.22D-11 R=-5.94D-01 Trust test=-5.94D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-6.63212157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35286 0.64714 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 -0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 -0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 -0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 -0.00000 0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 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3.14087 D98 -0.00235 -0.00000 0.00000 -0.00000 0.00000 -0.00235 D99 -0.00221 -0.00000 0.00000 -0.00000 0.00000 -0.00221 D100 3.13776 -0.00000 -0.00000 0.00000 -0.00000 3.13776 D101 -3.13727 -0.00000 0.00000 -0.00000 0.00000 -3.13727 D102 0.00979 0.00000 0.00000 -0.00000 0.00000 0.00979 D103 0.00347 -0.00000 0.00000 -0.00000 0.00000 0.00347 D104 -3.13266 0.00000 0.00000 -0.00000 0.00000 -3.13265 D105 3.13799 -0.00000 -0.00000 0.00000 -0.00000 3.13798 D106 -0.00158 0.00000 -0.00000 0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 -0.00000 0.00000 -0.00000 -0.00278 D108 3.14085 0.00000 -0.00000 0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 -0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13437 -0.00000 -0.00000 0.00000 -0.00000 3.13437 D112 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D113 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 -0.00000 0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 -0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 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 0.000023 0.000004 NO Predicted change in Energy=-2.297462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595303 2.560098 2 9 0 -3.572668 -1.272256 1.666714 3 9 0 -6.950207 -1.307321 -1.571072 4 8 0 -0.926174 0.488288 -1.189491 5 7 0 -2.337244 2.045232 0.855964 6 7 0 1.552297 -0.731094 0.280556 7 7 0 -2.056184 2.825216 -0.211349 8 7 0 -3.813785 3.660740 0.926655 9 7 0 8.536335 1.812212 -1.368959 10 6 0 -1.598768 -0.113590 -0.111400 11 6 0 -0.842050 -1.436831 0.230532 12 6 0 -1.565812 0.843143 1.104095 13 6 0 -3.049143 -0.441384 -0.492667 14 6 0 -0.675953 -2.318598 -1.010140 15 6 0 0.497081 -1.198521 0.876668 16 6 0 -3.964459 -0.998946 0.401761 17 6 0 -3.519976 -0.193050 -1.784363 18 6 0 2.634597 -0.650795 1.128935 19 6 0 -5.275868 -1.299031 0.071124 20 6 0 -4.827797 -0.476992 -2.166571 21 6 0 -3.386774 2.555513 1.518541 22 6 0 2.388949 -1.078350 2.411134 23 6 0 -5.685240 -1.026161 -1.225825 24 6 0 3.909276 -0.131163 0.612460 25 6 0 -2.971900 3.777370 -0.126798 26 6 0 5.071609 -0.109686 1.399190 27 6 0 3.974871 0.359427 -0.700567 28 6 0 6.261749 0.388710 0.895838 29 6 0 5.160109 0.859892 -1.215745 30 6 0 6.313198 0.878176 -0.418287 31 6 0 7.538594 1.392817 -0.942207 32 1 0 -1.464041 -1.965963 0.958899 33 1 0 -0.528803 1.131599 1.293857 34 1 0 -1.974405 0.369037 1.996210 35 1 0 -0.042107 -1.822166 -1.746419 36 1 0 -1.646868 -2.529394 -1.465641 37 1 0 -0.212388 -3.269219 -0.733913 38 1 0 -1.187106 1.430084 -1.201680 39 1 0 -2.826933 0.228609 -2.503491 40 1 0 -5.949625 -1.729866 0.802063 41 1 0 -5.179904 -0.279699 -3.172797 42 1 0 -3.793320 2.101914 2.411744 43 1 0 3.058311 -1.114284 3.258708 44 1 0 -3.024270 4.579915 -0.849844 45 1 0 5.054336 -0.489675 2.415213 46 1 0 3.078608 0.343184 -1.310245 47 1 0 7.153835 0.399522 1.512854 48 1 0 5.198805 1.237986 -2.231864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610428 4.273331 6.297522 0.000000 5 N 5.076681 3.631710 6.197543 2.932418 0.000000 6 N 2.562273 5.336625 8.720845 3.129017 4.813274 7 N 5.930682 4.755641 6.548142 2.773971 1.351490 8 N 7.158660 4.994024 6.384153 4.783390 2.189757 9 N 9.352238 12.859130 15.798902 9.556363 11.101320 10 C 3.861745 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673151 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916889 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231484 1.352149 3.591915 3.738331 3.481544 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261434 9.979455 4.399057 5.662356 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961507 3.835144 6.096331 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138959 5.874710 23 C 7.499629 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641533 11.139099 5.197338 6.619290 25 C 7.073815 5.392248 6.615659 4.016512 2.090195 26 C 4.702538 8.726205 12.441094 6.559897 7.734977 27 C 4.976473 8.076618 11.085719 4.927058 6.716214 28 C 6.077493 10.003441 13.546879 7.484969 8.757188 29 C 6.293999 9.440128 12.307835 6.097673 7.868119 30 C 6.766618 10.329663 13.491598 7.290767 8.821331 31 C 8.191202 11.720462 14.751663 8.516550 10.059385 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272556 3.896493 7.442484 2.595914 2.072904 34 H 3.416603 2.314488 6.347778 3.355846 2.059476 35 H 4.387105 4.941330 6.929477 2.535733 5.195846 36 H 4.784283 3.885969 5.443343 3.114814 5.176260 37 H 3.821652 4.587195 7.067395 3.851740 5.940212 38 H 5.206642 4.606651 6.390866 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869989 3.462482 6.119775 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183109 6.698338 44 H 8.006800 6.393881 7.112855 4.610724 3.131517 45 H 4.433281 8.694704 12.675490 7.051014 7.968216 46 H 4.908832 7.464008 10.167071 4.009229 6.076255 47 H 6.775795 10.857090 14.537810 8.520394 9.655074 48 H 7.117698 9.921642 12.430355 6.258112 8.184031 6 7 8 9 10 6 N 0.000000 7 N 5.090230 0.000000 8 N 6.964229 2.254399 0.000000 9 N 7.613547 10.703630 12.696943 0.000000 10 C 3.234834 2.975869 4.497713 10.392809 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588738 2.428883 3.608840 10.445500 1.547208 13 C 4.674939 3.425753 4.407559 11.835112 1.535057 14 C 3.025089 5.385343 7.024930 10.102405 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524584 4.317595 4.691576 12.934756 2.577534 17 C 5.502848 3.704995 4.720978 12.228993 2.548756 18 C 1.377523 5.990195 7.759632 6.865595 4.443917 19 C 6.854944 5.239806 5.241083 14.231326 3.867771 20 C 6.838026 4.733848 5.264703 13.582219 3.844791 21 C 6.060430 2.199029 1.324460 12.290268 3.602469 22 C 2.315154 6.471047 7.945852 7.773982 4.816205 23 C 7.398526 5.388165 5.486580 14.502760 4.332895 24 C 2.454675 6.708617 8.609467 5.395591 5.555433 25 C 6.400043 1.323738 1.353564 11.740711 4.126173 26 C 3.744736 7.874828 9.663831 4.833288 6.839286 27 C 2.832084 6.533994 8.614505 4.833662 5.624617 28 C 4.879700 8.737874 10.593561 3.511325 7.940691 29 C 4.217399 7.546270 9.641857 3.511309 6.917345 30 C 5.073885 8.595367 10.588075 2.592014 7.979786 31 C 6.468531 9.728601 11.726578 1.163399 9.297897 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971091 2.732558 4.162030 9.472621 2.161034 34 H 4.073253 3.303456 3.919512 11.130264 2.194551 35 H 2.800212 5.292552 7.171690 9.324208 2.831203 36 H 4.064203 5.514765 6.981144 11.070525 2.769908 37 H 3.253512 6.388646 7.984478 10.137277 3.502509 38 H 3.791047 1.918969 4.050318 9.732385 1.934193 39 H 5.277272 3.548287 4.951697 11.529043 2.710643 40 H 7.586063 6.077389 5.799653 15.069927 4.730404 41 H 7.579706 5.307382 5.847978 13.991610 4.714263 42 H 6.414321 3.228223 2.153102 12.899536 4.011330 43 H 3.359212 7.329325 8.687061 7.745220 5.835015 44 H 7.101379 2.103291 2.150387 11.898623 4.960478 45 H 4.108445 8.273259 9.903803 5.634089 7.126641 46 H 2.452416 5.808110 7.969629 5.652281 4.850126 47 H 5.845860 9.678911 11.457219 3.494545 8.916813 48 H 4.846292 7.696535 9.852551 3.494774 7.247767 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574644 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587005 6.197631 4.757831 2.438891 23 C 5.074063 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582792 7.052456 5.333107 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711953 8.344804 6.612006 4.731267 27 C 5.224578 5.847218 7.072573 5.375669 4.124305 28 C 7.364726 7.843506 9.450381 7.687261 5.979219 29 C 6.587303 7.114770 8.343139 6.648660 5.509908 30 C 7.548364 8.024816 9.455168 7.708299 6.310055 31 C 8.922859 9.347711 10.754838 9.014321 7.720507 32 H 1.094245 2.814696 2.635134 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733546 3.788216 3.750411 39 H 3.766740 3.870757 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626443 43 H 4.948404 5.464100 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034048 7.289016 6.983629 45 H 6.359033 6.879083 8.609556 6.922009 4.861908 46 H 4.573183 5.258292 6.231638 4.612144 3.718027 47 H 8.303657 8.740488 10.432162 8.663675 6.875380 48 H 7.050530 7.552785 8.594983 6.975290 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299013 6.832943 4.530033 4.985247 22 C 6.664059 7.300777 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806560 1.470228 9.274904 9.174915 25 C 4.906908 4.337297 7.253849 5.578288 5.069973 26 C 9.134340 9.162821 2.510949 10.499933 10.528429 27 C 8.129777 7.592930 2.482733 9.429855 8.963021 28 C 10.331749 10.158940 3.780362 11.689536 11.537150 29 C 9.451420 8.762185 3.762700 10.734365 10.121739 30 C 10.479804 9.985239 4.273612 11.801958 11.358466 31 C 11.825692 11.203400 5.702207 13.133291 12.566737 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748346 34 H 2.893779 4.122798 4.799492 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023046 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790500 7.109227 4.386670 5.355546 43 H 7.582529 8.339970 2.220425 8.924873 9.593253 44 H 5.794321 4.888788 7.956046 6.362380 5.528001 45 H 9.254837 9.552133 2.745106 10.623697 10.892634 46 H 7.371368 6.637292 2.671093 8.625678 7.994825 47 H 11.260849 11.187182 4.655543 12.627795 12.564473 48 H 9.793123 8.846766 4.630079 11.020844 10.172422 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827615 2.538461 9.809947 0.000000 25 C 2.090980 7.665365 5.625299 7.948189 0.000000 26 C 8.869147 3.026384 11.110375 1.403718 9.062885 27 C 7.996315 3.776908 9.773101 1.403218 7.763323 28 C 9.908420 4.409871 12.216132 2.425840 9.888836 29 C 9.132396 4.958866 11.008129 2.426748 8.707873 30 C 10.032658 5.218558 12.175432 2.803577 9.731564 31 C 11.259254 6.623473 13.446251 4.232192 10.808398 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826939 6.131359 4.664270 3.871316 34 H 2.646437 4.615837 5.108658 6.064871 4.137499 35 H 6.403970 4.873247 5.722726 4.902778 6.523930 36 H 6.147267 5.781239 4.315747 6.398496 6.582058 37 H 7.005553 4.632298 5.935098 5.352405 7.591964 38 H 3.674878 5.668583 5.125128 5.630427 3.138569 39 H 4.680240 7.284717 3.372950 7.430686 4.273569 40 H 5.044405 8.517359 2.162736 9.989481 6.329240 41 H 5.767356 9.439580 2.145524 9.847001 5.532920 42 H 1.081130 6.952303 5.157143 8.219126 3.150568 43 H 7.618051 1.080610 9.826927 2.948440 8.470737 44 H 3.136696 8.482504 6.216930 8.509209 1.081487 45 H 9.018288 2.729623 11.352686 2.165551 9.438748 46 H 7.395782 4.042900 8.870585 2.147512 7.057112 47 H 10.758846 5.069039 13.205105 3.408739 10.799483 48 H 9.461162 5.900689 11.162478 3.409931 8.811368 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143536 8.076899 7.522892 8.394714 33 H 5.737290 4.985686 6.842654 6.223797 7.057524 34 H 7.087448 6.531967 8.309359 7.839571 8.647161 35 H 6.243199 4.689271 7.183877 5.876912 7.031762 36 H 7.694165 6.366677 8.754321 7.608196 8.721877 37 H 6.515628 5.540878 7.612555 6.793044 7.738461 38 H 6.950319 5.295605 7.808296 6.372790 7.561274 39 H 8.816594 7.037911 9.704907 8.114780 9.397447 40 H 11.155677 10.252739 12.394145 11.584670 12.596347 41 H 11.226108 9.504226 12.161907 10.585112 11.875159 42 H 9.192573 8.547955 10.312005 9.739875 10.566376 43 H 2.918971 4.322935 4.254899 5.323124 5.299480 44 H 9.622565 8.174520 10.336525 8.997583 10.053726 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375626 3.252961 0.000000 34 H 10.008974 2.605516 1.778923 0.000000 35 H 8.273445 3.059628 4.266717 4.747886 0.000000 36 H 10.001521 2.495852 4.718873 4.526875 1.776025 37 H 9.047413 2.476030 4.855839 4.878031 1.774296 38 H 8.729636 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319927 4.529530 4.581903 3.540352 40 H 13.954414 4.494530 6.149403 4.651210 6.434442 41 H 13.020485 5.807069 6.601174 6.116758 5.550741 42 H 11.839090 4.907537 3.584445 2.546366 6.838152 43 H 6.633715 5.144525 4.666050 5.396515 5.930007 44 H 11.033594 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840286 5.920930 7.093388 6.713303 46 H 4.596591 5.578247 4.518447 6.038730 3.823330 47 H 2.676191 8.953780 7.720546 9.141080 8.206116 48 H 2.676153 8.052315 6.726628 8.371776 6.088295 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410178 7.181037 4.505611 5.348150 4.682229 43 H 6.816210 5.593053 6.662765 8.345202 9.357187 44 H 7.267649 8.338407 3.663385 4.659115 7.148415 45 H 8.007972 6.736560 7.464783 9.317939 11.190509 46 H 5.532267 4.920597 4.403346 6.025976 9.500967 47 H 9.741784 8.530468 8.831877 10.759925 13.294367 48 H 7.851337 7.199984 6.471325 8.093522 11.928971 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484702 7.616175 0.000000 44 H 5.801614 4.167719 9.289881 0.000000 45 H 11.662316 9.219401 2.255158 10.080933 0.000000 46 H 8.488823 8.010601 4.795827 7.443586 4.298394 47 H 13.211276 11.115140 4.702440 11.253970 2.452106 48 H 10.531207 10.157154 6.345177 8.983175 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710842109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1407. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1407 335. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2784. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1485 494. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000034 -0.000001587 -0.000001072 2 9 -0.000000038 -0.000000396 -0.000000412 3 9 -0.000000393 0.000001975 -0.000000069 4 8 -0.000000058 0.000000795 0.000000322 5 7 0.000000321 -0.000000161 0.000001468 6 7 -0.000000222 -0.000000450 -0.000000600 7 7 0.000000503 0.000000516 0.000001585 8 7 0.000000741 -0.000000091 0.000002477 9 7 0.000000091 -0.000000556 0.000000068 10 6 -0.000000040 0.000000276 0.000000021 11 6 -0.000000190 0.000000000 -0.000000747 12 6 0.000000302 -0.000000490 0.000000568 13 6 -0.000000140 0.000000769 0.000000024 14 6 -0.000000483 0.000000691 -0.000001312 15 6 -0.000000035 -0.000000534 -0.000000861 16 6 -0.000000132 0.000000392 -0.000000216 17 6 -0.000000226 0.000001566 0.000000209 18 6 -0.000000012 -0.000001025 -0.000000827 19 6 -0.000000204 0.000000778 -0.000000233 20 6 -0.000000326 0.000001989 0.000000168 21 6 0.000000392 -0.000000180 0.000001772 22 6 0.000000075 -0.000001762 -0.000000864 23 6 -0.000000319 0.000001574 -0.000000028 24 6 0.000000074 -0.000000944 -0.000000551 25 6 0.000000474 0.000000565 0.000002473 26 6 0.000000116 -0.000001579 -0.000000673 27 6 -0.000000037 -0.000000220 -0.000000288 28 6 0.000000127 -0.000001484 -0.000000503 29 6 -0.000000011 -0.000000112 -0.000000129 30 6 0.000000051 -0.000000751 -0.000000234 31 6 0.000000138 -0.000000616 -0.000000092 32 1 -0.000000216 -0.000000314 -0.000001040 33 1 0.000000299 -0.000000636 0.000000641 34 1 0.000000244 -0.000000821 0.000000356 35 1 -0.000000493 0.000000994 -0.000001095 36 1 -0.000000562 0.000001091 -0.000001331 37 1 -0.000000608 0.000000460 -0.000001911 38 1 0.000000063 0.000000892 0.000000887 39 1 -0.000000249 0.000001870 0.000000367 40 1 -0.000000200 0.000000467 -0.000000418 41 1 -0.000000403 0.000002616 0.000000325 42 1 0.000000603 -0.000000775 0.000001492 43 1 0.000000188 -0.000002335 -0.000000992 44 1 0.000000617 0.000000941 0.000002869 45 1 0.000000162 -0.000002150 -0.000000879 46 1 -0.000000102 0.000000258 -0.000000200 47 1 0.000000209 -0.000001960 -0.000000598 48 1 -0.000000057 0.000000455 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002869 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000027 Search for a local minimum. Step number 234 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 1.77D-11 DEPred=-2.30D-11 R=-7.72D-01 Trust test=-7.72D-01 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-8.66467943D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 -0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 -0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.103130D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595300 2.560095 2 9 0 -3.572668 -1.272264 1.666709 3 9 0 -6.950205 -1.307317 -1.571078 4 8 0 -0.926175 0.488297 -1.189487 5 7 0 -2.337249 2.045228 0.855975 6 7 0 1.552299 -0.731094 0.280552 7 7 0 -2.056191 2.825218 -0.211335 8 7 0 -3.813792 3.660734 0.926675 9 7 0 8.536342 1.812196 -1.368964 10 6 0 -1.598769 -0.113587 -0.111400 11 6 0 -0.842049 -1.436830 0.230527 12 6 0 -1.565814 0.843140 1.104101 13 6 0 -3.049142 -0.441381 -0.492669 14 6 0 -0.675951 -2.318590 -1.010150 15 6 0 0.497082 -1.198520 0.876664 16 6 0 -3.964459 -0.998948 0.401757 17 6 0 -3.519976 -0.193041 -1.784363 18 6 0 2.634597 -0.650793 1.128933 19 6 0 -5.275867 -1.299033 0.071118 20 6 0 -4.827797 -0.476983 -2.166573 21 6 0 -3.386778 2.555505 1.518556 22 6 0 2.388948 -1.078346 2.411132 23 6 0 -5.685239 -1.026158 -1.225830 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971909 3.777370 -0.126779 26 6 0 5.071599 -0.109647 1.399203 27 6 0 3.974885 0.359384 -0.700584 28 6 0 6.261741 0.388746 0.895850 29 6 0 5.160124 0.859845 -1.215763 30 6 0 6.313202 0.878167 -0.418291 31 6 0 7.538599 1.392805 -0.942212 32 1 0 -1.464039 -1.965965 0.958892 33 1 0 -0.528806 1.131597 1.293863 34 1 0 -1.974406 0.369029 1.996213 35 1 0 -0.042105 -1.822154 -1.746426 36 1 0 -1.646865 -2.529385 -1.465651 37 1 0 -0.212385 -3.269212 -0.733927 38 1 0 -1.187109 1.430092 -1.201671 39 1 0 -2.826933 0.228621 -2.503489 40 1 0 -5.949624 -1.729872 0.802054 41 1 0 -5.179903 -0.279685 -3.172799 42 1 0 -3.793322 2.101901 2.411757 43 1 0 3.058309 -1.114282 3.258707 44 1 0 -3.024281 4.579917 -0.849821 45 1 0 5.054317 -0.489598 2.415240 46 1 0 3.078630 0.343111 -1.310273 47 1 0 7.153819 0.399589 1.512878 48 1 0 5.198830 1.237904 -2.231894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439092 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076673 3.631708 6.197541 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129019 4.813279 7 N 5.930675 4.755639 6.548139 2.773971 1.351491 8 N 7.158652 4.994022 6.384151 4.783391 2.189757 9 N 9.352238 12.859134 15.798904 9.556367 11.101334 10 C 3.861741 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673144 2.969667 6.385352 2.407404 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916892 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231483 1.352149 3.591915 3.738331 3.481542 17 C 6.260151 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261435 9.979455 4.399056 5.662357 19 C 6.538938 2.333992 2.345268 4.868624 4.520571 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961498 3.835142 6.096330 4.202549 1.341979 22 C 1.712090 6.011042 10.155304 5.138956 5.874705 23 C 7.499628 3.590308 1.341039 4.994356 4.997636 24 C 3.978994 7.641535 11.139099 5.197339 6.619295 25 C 7.073808 5.392245 6.615654 4.016513 2.090194 26 C 4.702538 8.726201 12.441092 6.559889 7.734960 27 C 4.976474 8.076627 11.085723 4.927071 6.716247 28 C 6.077493 10.003438 13.546878 7.484963 8.757177 29 C 6.294000 9.440136 12.307839 6.097685 7.868152 30 C 6.766619 10.329666 13.491599 7.290770 8.821343 31 C 8.191203 11.720465 14.751664 8.516553 10.059399 32 H 2.768308 2.329923 6.077218 3.305788 4.106429 33 H 3.272549 3.896493 7.442483 2.595913 2.072904 34 H 3.416595 2.314488 6.347778 3.355846 2.059476 35 H 4.387107 4.941330 6.929477 2.535734 5.195847 36 H 4.784286 3.885968 5.443343 3.114814 5.176260 37 H 3.821658 4.587194 7.067395 3.851741 5.940212 38 H 5.206637 4.606650 6.390865 0.977350 2.436211 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940888 2.570400 2.609880 5.841366 5.225280 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869980 3.462481 6.119776 4.877829 2.131624 43 H 2.446470 6.821236 11.114605 6.183106 6.698333 44 H 8.006793 6.393878 7.112849 4.610724 3.131517 45 H 4.433281 8.694695 12.675486 7.051001 7.968180 46 H 4.908833 7.464021 10.167078 4.009255 6.076313 47 H 6.775795 10.857084 14.537806 8.520384 9.655051 48 H 7.117699 9.921654 12.430361 6.258131 8.184081 6 7 8 9 10 6 N 0.000000 7 N 5.090236 0.000000 8 N 6.964234 2.254399 0.000000 9 N 7.613546 10.703648 12.696963 0.000000 10 C 3.234836 2.975869 4.497714 10.392814 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588742 2.428883 3.608839 10.445510 1.547208 13 C 4.674940 3.425751 4.407558 11.835115 1.535057 14 C 3.025086 5.385344 7.024931 10.102400 2.553699 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524586 4.317593 4.691574 12.934759 2.577534 17 C 5.502849 3.704993 4.720979 12.228996 2.548756 18 C 1.377523 5.990197 7.759633 6.865595 4.443917 19 C 6.854945 5.239803 5.241080 14.231328 3.867771 20 C 6.838027 4.733844 5.264702 13.582221 3.844791 21 C 6.060435 2.199030 1.324460 12.290284 3.602470 22 C 2.315154 6.471043 7.945846 7.773983 4.816202 23 C 7.398527 5.388161 5.486578 14.502762 4.332895 24 C 2.454675 6.708624 8.609473 5.395591 5.555434 25 C 6.400049 1.323738 1.353564 11.740732 4.126172 26 C 3.744737 7.874812 9.663811 4.833288 6.839280 27 C 2.832083 6.534032 8.614544 4.833662 5.624629 28 C 4.879701 8.737863 10.593547 3.511325 7.940686 29 C 4.217398 7.546308 9.641898 3.511309 6.917356 30 C 5.073885 8.595381 10.588089 2.592014 7.979790 31 C 6.468531 9.728617 11.726595 1.163399 9.297900 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971097 2.732558 4.162030 9.472633 2.161034 34 H 4.073256 3.303456 3.919512 11.130273 2.194551 35 H 2.800210 5.292553 7.171691 9.324201 2.831203 36 H 4.064201 5.514765 6.981144 11.070519 2.769908 37 H 3.253509 6.388646 7.984478 10.137269 3.502509 38 H 3.791051 1.918970 4.050319 9.732394 1.934193 39 H 5.277273 3.548285 4.951698 11.529045 2.710643 40 H 7.586064 6.077386 5.799650 15.069930 4.730404 41 H 7.579706 5.307379 5.847978 13.991611 4.714263 42 H 6.414325 3.228223 2.153102 12.899550 4.011331 43 H 3.359212 7.329322 8.687055 7.745222 5.835013 44 H 7.101385 2.103291 2.150387 11.898647 4.960478 45 H 4.108448 8.273223 9.903759 5.634089 7.126628 46 H 2.452413 5.808176 7.969695 5.652281 4.850147 47 H 5.845862 9.678888 11.457189 3.494545 8.916805 48 H 4.846290 7.696593 9.852615 3.494774 7.247784 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587001 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582795 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235292 6.573621 6.148193 26 C 6.172394 6.711940 8.344799 6.612015 4.731268 27 C 5.224576 5.847243 7.072582 5.375653 4.124304 28 C 7.364727 7.843498 9.450378 7.687267 5.979220 29 C 6.587301 7.114793 8.343147 6.648646 5.509907 30 C 7.548363 8.024824 9.455170 7.708295 6.310055 31 C 8.922858 9.347720 10.754841 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767852 1.089768 2.829550 4.236449 3.133505 35 H 2.167193 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607344 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931638 6.400640 5.626443 43 H 4.948403 5.464095 7.199067 5.798119 3.498729 44 H 6.490804 4.461888 5.034045 7.289017 6.983630 45 H 6.359036 6.879055 8.609547 6.922028 4.861910 46 H 4.573180 5.258335 6.231653 4.612114 3.718025 47 H 8.303659 8.740471 10.432155 8.663686 6.875381 48 H 7.050527 7.552821 8.594995 6.975267 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299014 6.832944 4.530032 4.985247 22 C 6.664058 7.300775 1.373746 8.017092 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274905 9.174915 25 C 4.906904 4.337295 7.253851 5.578284 5.069970 26 C 9.134336 9.162817 2.510949 10.499930 10.528426 27 C 8.129784 7.592937 2.482733 9.429861 8.963026 28 C 10.331746 10.158937 3.780363 11.689533 11.537148 29 C 9.451427 8.762192 3.762700 10.734371 10.121744 30 C 10.479807 9.985241 4.273612 11.801960 11.358468 31 C 11.825695 11.203402 5.702207 13.133293 12.566738 32 H 2.738178 3.859479 4.307831 3.970261 4.827056 33 H 4.139901 4.491908 3.634727 5.471532 5.748345 34 H 2.893780 4.122798 4.799492 4.169900 5.117262 35 H 4.547221 3.840707 4.099330 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790502 7.109227 4.386671 5.355548 43 H 7.582528 8.339968 2.220425 8.924873 9.593252 44 H 5.794317 4.888785 7.956048 6.362376 5.527997 45 H 9.254829 9.552125 2.745107 10.623690 10.892628 46 H 7.371381 6.637305 2.671093 8.625689 7.994835 47 H 11.260843 11.187176 4.655543 12.627790 12.564468 48 H 9.793134 8.846777 4.630079 11.020853 10.172430 21 22 23 24 25 21 C 0.000000 22 C 6.881902 0.000000 23 C 5.063880 8.855660 0.000000 24 C 7.827619 2.538461 9.809947 0.000000 25 C 2.090980 7.665361 5.625295 7.948197 0.000000 26 C 8.869128 3.026384 11.110372 1.403718 9.062866 27 C 7.996350 3.776909 9.773106 1.403218 7.763365 28 C 9.908407 4.409871 12.216129 2.425840 9.888824 29 C 9.132431 4.958868 11.008134 2.426748 8.707916 30 C 10.032670 5.218559 12.175433 2.803578 9.731580 31 C 11.259269 6.623474 13.446253 4.232192 10.808417 32 H 4.945082 4.212170 4.845078 5.688501 6.036410 33 H 3.200938 3.826934 6.131359 4.664275 3.871316 34 H 2.646437 4.615832 5.108658 6.064874 4.137499 35 H 6.403971 4.873249 5.722726 4.902776 6.523931 36 H 6.147267 5.781241 4.315747 6.398494 6.582057 37 H 7.005553 4.632302 5.935099 5.352402 7.591964 38 H 3.674879 5.668579 5.125127 5.630429 3.138569 39 H 4.680241 7.284715 3.372950 7.430687 4.273568 40 H 5.044403 8.517358 2.162736 9.989482 6.329236 41 H 5.767357 9.439579 2.145524 9.847001 5.532917 42 H 1.081130 6.952297 5.157145 8.219129 3.150568 43 H 7.618045 1.080610 9.826926 2.948441 8.470732 44 H 3.136696 8.482500 6.216925 8.509217 1.081487 45 H 9.018247 2.729621 11.352680 2.165551 9.438706 46 H 7.395841 4.042902 8.870593 2.147512 7.057182 47 H 10.758819 5.069038 13.205101 3.408739 10.799456 48 H 9.461216 5.900690 11.162486 3.409931 8.811434 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737275 4.985716 6.842644 6.223825 7.057533 34 H 7.087436 6.531988 8.309351 7.839592 8.647167 35 H 6.243207 4.689254 7.183883 5.876896 7.031757 36 H 7.694173 6.366662 8.754327 7.608182 8.721872 37 H 6.515642 5.540853 7.612565 6.793021 7.738455 38 H 6.950307 5.295629 7.808288 6.372813 7.561281 39 H 8.816589 7.037918 9.704903 8.114787 9.397448 40 H 11.155675 10.252745 12.394143 11.584676 12.596349 41 H 11.226105 9.504231 12.161905 10.585116 11.875159 42 H 9.192553 8.547986 10.311992 9.739908 10.566387 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622546 8.174564 10.336513 8.997629 10.053744 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252962 0.000000 34 H 10.008982 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526875 1.776025 37 H 9.047405 2.476030 4.855840 4.878031 1.774296 38 H 8.729644 4.034592 2.598106 3.460081 3.490688 39 H 10.546903 4.319927 4.529529 4.581903 3.540352 40 H 13.954416 4.494531 6.149402 4.651211 6.434442 41 H 13.020486 5.807069 6.601173 6.116758 5.550741 42 H 11.839103 4.907536 3.584444 2.546366 6.838152 43 H 6.633717 5.144526 4.666045 5.396510 5.930009 44 H 11.033615 6.968097 4.765888 5.189771 7.119255 45 H 4.581221 6.840290 5.920897 7.093361 6.713321 46 H 4.596591 5.578242 4.518499 6.038766 3.823295 47 H 2.676191 8.953783 7.720526 9.141063 8.206127 48 H 2.676153 8.052311 6.726669 8.371807 6.088270 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929040 6.135529 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410178 7.181037 4.505612 5.348152 4.682229 43 H 6.816212 5.593057 6.662761 8.345200 9.357187 44 H 7.267648 8.338407 3.663386 4.659114 7.148410 45 H 8.007989 6.736591 7.464760 9.317930 11.190503 46 H 5.532240 4.920552 4.403391 6.025989 9.500976 47 H 9.741795 8.530486 8.831862 10.759918 13.294363 48 H 7.851315 7.199948 6.471360 8.093534 11.928980 41 42 43 44 45 41 H 0.000000 42 H 6.227506 0.000000 43 H 10.484701 7.616167 0.000000 44 H 5.801609 4.167719 9.289876 0.000000 45 H 11.662311 9.219359 2.255153 10.080890 0.000000 46 H 8.488831 8.010654 4.795830 7.443660 4.298394 47 H 13.211271 11.115113 4.702438 11.253942 2.452105 48 H 10.531214 10.157203 6.345180 8.983247 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710095268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3400 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3508 241. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001549 -0.000001007 2 9 -0.000000055 -0.000000406 -0.000000398 3 9 -0.000000375 0.000001976 -0.000000063 4 8 -0.000000057 0.000000787 0.000000290 5 7 0.000000553 -0.000000152 0.000001304 6 7 0.000000007 -0.000000332 -0.000000670 7 7 0.000000181 0.000000324 0.000001903 8 7 0.000000532 0.000000168 0.000002226 9 7 0.000000143 -0.000000526 0.000000047 10 6 -0.000000004 0.000000307 0.000000057 11 6 -0.000000242 -0.000000006 -0.000000846 12 6 0.000000165 -0.000000257 0.000000641 13 6 -0.000000126 0.000000737 -0.000000013 14 6 -0.000000499 0.000000673 -0.000001324 15 6 -0.000000174 -0.000000607 -0.000000769 16 6 -0.000000146 0.000000366 -0.000000188 17 6 -0.000000268 0.000001558 0.000000165 18 6 0.000000028 -0.000001062 -0.000000598 19 6 -0.000000223 0.000000779 -0.000000248 20 6 -0.000000323 0.000001979 0.000000208 21 6 0.000000701 -0.000000445 0.000001738 22 6 0.000000081 -0.000001750 -0.000001036 23 6 -0.000000293 0.000001597 -0.000000059 24 6 -0.000000035 -0.000000977 -0.000000569 25 6 0.000000665 0.000000663 0.000002480 26 6 0.000000114 -0.000001586 -0.000000671 27 6 -0.000000028 -0.000000218 -0.000000265 28 6 0.000000159 -0.000001489 -0.000000520 29 6 -0.000000023 -0.000000091 -0.000000122 30 6 0.000000074 -0.000000737 -0.000000235 31 6 0.000000065 -0.000000655 -0.000000068 32 1 -0.000000229 -0.000000321 -0.000001025 33 1 0.000000294 -0.000000673 0.000000641 34 1 0.000000266 -0.000000836 0.000000360 35 1 -0.000000472 0.000001015 -0.000001116 36 1 -0.000000577 0.000001099 -0.000001325 37 1 -0.000000596 0.000000448 -0.000001899 38 1 0.000000075 0.000000862 0.000000864 39 1 -0.000000246 0.000001863 0.000000374 40 1 -0.000000202 0.000000466 -0.000000412 41 1 -0.000000397 0.000002612 0.000000339 42 1 0.000000534 -0.000000813 0.000001607 43 1 0.000000126 -0.000002336 -0.000001066 44 1 0.000000589 0.000000955 0.000002875 45 1 0.000000174 -0.000002183 -0.000000891 46 1 -0.000000105 0.000000284 -0.000000197 47 1 0.000000202 -0.000001986 -0.000000609 48 1 -0.000000063 0.000000477 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002875 RMS 0.000000897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000034 Search for a local minimum. Step number 235 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -3.64D-11 DEPred=-5.10D-12 R= 7.13D+00 Trust test= 7.13D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.85896197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.004076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595305 2.560100 2 9 0 -3.572669 -1.272254 1.666717 3 9 0 -6.950207 -1.307323 -1.571070 4 8 0 -0.926174 0.488284 -1.189492 5 7 0 -2.337242 2.045234 0.855960 6 7 0 1.552296 -0.731093 0.280557 7 7 0 -2.056180 2.825216 -0.211354 8 7 0 -3.813783 3.660742 0.926645 9 7 0 8.536332 1.812219 -1.368957 10 6 0 -1.598768 -0.113591 -0.111400 11 6 0 -0.842050 -1.436832 0.230535 12 6 0 -1.565811 0.843144 1.104094 13 6 0 -3.049143 -0.441385 -0.492666 14 6 0 -0.675953 -2.318600 -1.010136 15 6 0 0.497081 -1.198521 0.876670 16 6 0 -3.964459 -0.998945 0.401763 17 6 0 -3.519976 -0.193054 -1.784362 18 6 0 2.634597 -0.650796 1.128936 19 6 0 -5.275869 -1.299030 0.071126 20 6 0 -4.827797 -0.476996 -2.166571 21 6 0 -3.386773 2.555516 1.518534 22 6 0 2.388950 -1.078352 2.411134 23 6 0 -5.685240 -1.026163 -1.225823 24 6 0 3.909275 -0.131163 0.612461 25 6 0 -2.971895 3.777372 -0.126805 26 6 0 5.071613 -0.109702 1.399185 27 6 0 3.974866 0.359443 -0.700560 28 6 0 6.261752 0.388696 0.895833 29 6 0 5.160103 0.859911 -1.215738 30 6 0 6.313196 0.878179 -0.418286 31 6 0 7.538591 1.392822 -0.942206 32 1 0 -1.464042 -1.965962 0.958903 33 1 0 -0.528803 1.131600 1.293855 34 1 0 -1.974405 0.369040 1.996209 35 1 0 -0.042107 -1.822170 -1.746416 36 1 0 -1.646869 -2.529397 -1.465636 37 1 0 -0.212389 -3.269222 -0.733908 38 1 0 -1.187105 1.430080 -1.201683 39 1 0 -2.826933 0.228604 -2.503491 40 1 0 -5.949626 -1.729864 0.802065 41 1 0 -5.179904 -0.279704 -3.172797 42 1 0 -3.793321 2.101918 2.411737 43 1 0 3.058312 -1.114286 3.258708 44 1 0 -3.024263 4.579915 -0.849852 45 1 0 5.054344 -0.489705 2.415202 46 1 0 3.078600 0.343212 -1.310234 47 1 0 7.153842 0.399496 1.512844 48 1 0 5.198796 1.238017 -2.231852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610430 4.273331 6.297522 0.000000 5 N 5.076684 3.631712 6.197544 2.932419 0.000000 6 N 2.562273 5.336624 8.720844 3.129016 4.813272 7 N 5.930684 4.755644 6.548145 2.773972 1.351490 8 N 7.158665 4.994026 6.384153 4.783390 2.189758 9 N 9.352237 12.859129 15.798901 9.556361 11.101314 10 C 3.861747 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673154 2.969669 6.385352 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916997 14 C 3.916887 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481545 17 C 6.260154 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261435 9.979455 4.399057 5.662356 19 C 6.538940 2.333991 2.345268 4.868624 4.520575 20 C 7.406454 4.111189 2.355565 4.136316 4.658347 21 C 5.961512 3.835145 6.096330 4.202547 1.341979 22 C 1.712090 6.011044 10.155306 5.138960 5.874712 23 C 7.499630 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641533 11.139099 5.197338 6.619288 25 C 7.073818 5.392251 6.615662 4.016513 2.090195 26 C 4.702538 8.726208 12.441095 6.559899 7.734983 27 C 4.976473 8.076615 11.085717 4.927052 6.716201 28 C 6.077493 10.003442 13.546880 7.484971 8.757192 29 C 6.293999 9.440125 12.307834 6.097668 7.868107 30 C 6.766618 10.329663 13.491597 7.290765 8.821327 31 C 8.191202 11.720461 14.751662 8.516548 10.059380 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272559 3.896493 7.442484 2.595915 2.072904 34 H 3.416607 2.314489 6.347777 3.355846 2.059477 35 H 4.387104 4.941330 6.929477 2.535732 5.195846 36 H 4.784282 3.885968 5.443342 3.114813 5.176260 37 H 3.821649 4.587195 7.067395 3.851740 5.940212 38 H 5.206644 4.606652 6.390866 0.977350 2.436210 39 H 6.469806 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225283 41 H 8.361934 5.195118 2.599135 4.755788 5.451325 42 H 5.869994 3.462481 6.119771 4.877827 2.131624 43 H 2.446470 6.821239 11.114606 6.183110 6.698341 44 H 8.006802 6.393884 7.112859 4.610724 3.131518 45 H 4.433281 8.694709 12.675492 7.051020 7.968230 46 H 4.908832 7.464003 10.167068 4.009219 6.076233 47 H 6.775795 10.857093 14.537811 8.520397 9.655083 48 H 7.117698 9.921637 12.430352 6.258104 8.184011 6 7 8 9 10 6 N 0.000000 7 N 5.090227 0.000000 8 N 6.964227 2.254399 0.000000 9 N 7.613547 10.703622 12.696936 0.000000 10 C 3.234833 2.975870 4.497713 10.392808 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588737 2.428883 3.608840 10.445496 1.547209 13 C 4.674938 3.425755 4.407559 11.835111 1.535057 14 C 3.025090 5.385344 7.024930 10.102407 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524584 4.317598 4.691577 12.934755 2.577534 17 C 5.502847 3.704998 4.720977 12.228992 2.548756 18 C 1.377523 5.990194 7.759632 6.865595 4.443917 19 C 6.854944 5.239809 5.241083 14.231325 3.867771 20 C 6.838026 4.733850 5.264702 13.582218 3.844791 21 C 6.060428 2.199029 1.324461 12.290262 3.602469 22 C 2.315154 6.471048 7.945856 7.773982 4.816206 23 C 7.398526 5.388168 5.486580 14.502759 4.332896 24 C 2.454675 6.708614 8.609465 5.395591 5.555432 25 C 6.400040 1.323738 1.353564 11.740701 4.126173 26 C 3.744735 7.874834 9.663840 4.833288 6.839288 27 C 2.832085 6.533978 8.614490 4.833662 5.624613 28 C 4.879700 8.737877 10.593567 3.511325 7.940692 29 C 4.217400 7.546254 9.641841 3.511309 6.917341 30 C 5.073885 8.595361 10.588070 2.592014 7.979785 31 C 6.468531 9.728594 11.726571 1.163399 9.297895 32 H 3.329166 4.967446 6.097715 10.940798 2.143590 33 H 2.971089 2.732557 4.162031 9.472617 2.161034 34 H 4.073252 3.303456 3.919513 11.130261 2.194551 35 H 2.800213 5.292552 7.171689 9.324210 2.831203 36 H 4.064203 5.514766 6.981143 11.070527 2.769908 37 H 3.253514 6.388646 7.984477 10.137280 3.502509 38 H 3.791045 1.918970 4.050318 9.732381 1.934193 39 H 5.277271 3.548288 4.951695 11.529042 2.710643 40 H 7.586063 6.077392 5.799654 15.069926 4.730404 41 H 7.579705 5.307384 5.847977 13.991609 4.714263 42 H 6.414320 3.228223 2.153102 12.899532 4.011329 43 H 3.359212 7.329327 8.687066 7.745219 5.835016 44 H 7.101375 2.103291 2.150387 11.898612 4.960479 45 H 4.108444 8.273273 9.903822 5.634089 7.126646 46 H 2.452417 5.808084 7.969603 5.652281 4.850117 47 H 5.845860 9.678920 11.457232 3.494545 8.916816 48 H 4.846293 7.696511 9.852527 3.494774 7.247760 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587008 6.197632 4.757830 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582791 7.052455 5.333107 3.584987 25 C 5.643745 3.478775 4.235296 6.573621 6.148192 26 C 6.172392 6.711959 8.344806 6.612003 4.731267 27 C 5.224579 5.847208 7.072570 5.375675 4.124306 28 C 7.364726 7.843510 9.450383 7.687258 5.979219 29 C 6.587304 7.114761 8.343136 6.648666 5.509908 30 C 7.548364 8.024813 9.455167 7.708301 6.310055 31 C 8.922859 9.347707 10.754837 9.014323 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151375 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626444 43 H 4.948404 5.464102 7.199070 5.798116 3.498729 44 H 6.490804 4.461888 5.034050 7.289017 6.983628 45 H 6.359032 6.879095 8.609560 6.922002 4.861907 46 H 4.573185 5.258276 6.231632 4.612155 3.718027 47 H 8.303657 8.740495 10.432164 8.663670 6.875380 48 H 7.050531 7.552772 8.594978 6.975299 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299012 6.832943 4.530033 4.985245 22 C 6.664060 7.300778 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806559 1.470228 9.274903 9.174915 25 C 4.906910 4.337299 7.253848 5.578291 5.069976 26 C 9.134342 9.162823 2.510949 10.499934 10.528430 27 C 8.129774 7.592927 2.482733 9.429853 8.963018 28 C 10.331750 10.158941 3.780362 11.689537 11.537151 29 C 9.451417 8.762182 3.762700 10.734363 10.121737 30 C 10.479804 9.985238 4.273612 11.801957 11.358466 31 C 11.825691 11.203399 5.702207 13.133290 12.566736 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748346 34 H 2.893780 4.122798 4.799492 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023046 2.901098 4.936318 5.078000 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699275 4.790497 7.109229 4.386668 5.355542 43 H 7.582530 8.339971 2.220425 8.924874 9.593254 44 H 5.794324 4.888791 7.956044 6.362384 5.528004 45 H 9.254841 9.552136 2.745106 10.623700 10.892636 46 H 7.371363 6.637287 2.671093 8.625674 7.994821 47 H 11.260851 11.187184 4.655543 12.627797 12.564475 48 H 9.793118 8.846761 4.630079 11.020840 10.172418 21 22 23 24 25 21 C 0.000000 22 C 6.881912 0.000000 23 C 5.063879 8.855661 0.000000 24 C 7.827614 2.538461 9.809946 0.000000 25 C 2.090980 7.665367 5.625302 7.948186 0.000000 26 C 8.869156 3.026384 11.110376 1.403718 9.062892 27 C 7.996302 3.776907 9.773099 1.403218 7.763306 28 C 9.908426 4.409872 12.216132 2.425840 9.888840 29 C 9.132383 4.958866 11.008126 2.426748 8.707855 30 C 10.032654 5.218558 12.175431 2.803577 9.731557 31 C 11.259249 6.623473 13.446250 4.232192 10.808389 32 H 4.945083 4.212170 4.845077 5.688501 6.036412 33 H 3.200939 3.826942 6.131360 4.664269 3.871316 34 H 2.646437 4.615840 5.108658 6.064871 4.137499 35 H 6.403969 4.873247 5.722726 4.902778 6.523930 36 H 6.147266 5.781238 4.315747 6.398496 6.582059 37 H 7.005553 4.632296 5.935098 5.352405 7.591965 38 H 3.674878 5.668584 5.125128 5.630425 3.138569 39 H 4.680238 7.284718 3.372950 7.430686 4.273570 40 H 5.044405 8.517360 2.162736 9.989481 6.329244 41 H 5.767354 9.439581 2.145524 9.847001 5.532922 42 H 1.081130 6.952308 5.157140 8.219126 3.150568 43 H 7.618056 1.080610 9.826928 2.948440 8.470739 44 H 3.136696 8.482505 6.216934 8.509205 1.081487 45 H 9.018306 2.729624 11.352688 2.165551 9.438764 46 H 7.395760 4.042900 8.870581 2.147512 7.057085 47 H 10.758858 5.069039 13.205107 3.408739 10.799493 48 H 9.461141 5.900688 11.162475 3.409931 8.811341 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143537 8.076899 7.522892 8.394714 33 H 5.737297 4.985674 6.842658 6.223786 7.057521 34 H 7.087454 6.531959 8.309363 7.839564 8.647159 35 H 6.243195 4.689278 7.183875 5.876918 7.031764 36 H 7.694161 6.366682 8.754319 7.608201 8.721878 37 H 6.515622 5.540887 7.612551 6.793053 7.738463 38 H 6.950323 5.295595 7.808299 6.372781 7.561271 39 H 8.816595 7.037908 9.704908 8.114777 9.397446 40 H 11.155679 10.252737 12.394146 11.584668 12.596347 41 H 11.226109 9.504224 12.161908 10.585110 11.875158 42 H 9.192582 8.547943 10.312012 9.739864 10.566374 43 H 2.918972 4.322934 4.254899 5.323123 5.299479 44 H 9.622571 8.174502 10.336528 8.997564 10.053718 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375622 3.252961 0.000000 34 H 10.008972 2.605516 1.778923 0.000000 35 H 8.273447 3.059628 4.266717 4.747886 0.000000 36 H 10.001523 2.495852 4.718873 4.526875 1.776026 37 H 9.047416 2.476030 4.855839 4.878031 1.774296 38 H 8.729633 4.034592 2.598107 3.460081 3.490686 39 H 10.546900 4.319926 4.529530 4.581902 3.540351 40 H 13.954413 4.494530 6.149403 4.651211 6.434442 41 H 13.020484 5.807068 6.601174 6.116757 5.550740 42 H 11.839087 4.907537 3.584446 2.546366 6.838150 43 H 6.633715 5.144525 4.666052 5.396518 5.930006 44 H 11.033584 6.968099 4.765887 5.189772 7.119254 45 H 4.581221 6.840285 5.920944 7.093399 6.713296 46 H 4.596591 5.578248 4.518427 6.038716 3.823342 47 H 2.676191 8.953780 7.720555 9.141087 8.206112 48 H 2.676153 8.052317 6.726613 8.371764 6.088305 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929040 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410176 7.181037 4.505611 5.348147 4.682227 43 H 6.816209 5.593051 6.662766 8.345202 9.357189 44 H 7.267650 8.338407 3.663386 4.659117 7.148419 45 H 8.007965 6.736548 7.464791 9.317942 11.190512 46 H 5.532277 4.920613 4.403328 6.025970 9.500963 47 H 9.741780 8.530460 8.831883 10.759927 13.294369 48 H 7.851345 7.199997 6.471311 8.093517 11.928968 41 42 43 44 45 41 H 0.000000 42 H 6.227500 0.000000 43 H 10.484703 7.616181 0.000000 44 H 5.801617 4.167719 9.289883 0.000000 45 H 11.662318 9.219419 2.255160 10.080948 0.000000 46 H 8.488819 8.010581 4.795825 7.443557 4.298394 47 H 13.211277 11.115153 4.702440 11.253980 2.452106 48 H 10.531204 10.157136 6.345176 8.983145 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710625493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1407 335. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2025 888. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 -0.000001613 -0.000001108 2 9 -0.000000013 -0.000000382 -0.000000417 3 9 -0.000000403 0.000001976 -0.000000069 4 8 -0.000000105 0.000000886 0.000000348 5 7 0.000000191 -0.000000029 0.000001334 6 7 -0.000000162 -0.000000457 -0.000000659 7 7 0.000000657 0.000000540 0.000001683 8 7 0.000000753 0.000000000 0.000002709 9 7 0.000000094 -0.000000564 0.000000065 10 6 -0.000000115 0.000000345 0.000000031 11 6 -0.000000201 0.000000010 -0.000000758 12 6 0.000000274 -0.000000491 0.000000513 13 6 -0.000000154 0.000000775 0.000000027 14 6 -0.000000466 0.000000677 -0.000001307 15 6 -0.000000068 -0.000000572 -0.000000797 16 6 -0.000000104 0.000000410 -0.000000235 17 6 -0.000000203 0.000001573 0.000000256 18 6 -0.000000033 -0.000001065 -0.000000802 19 6 -0.000000200 0.000000780 -0.000000237 20 6 -0.000000321 0.000001991 0.000000152 21 6 0.000000409 -0.000000305 0.000001788 22 6 0.000000058 -0.000001730 -0.000000835 23 6 -0.000000322 0.000001566 -0.000000025 24 6 0.000000093 -0.000000932 -0.000000541 25 6 0.000000462 0.000000317 0.000002271 26 6 0.000000112 -0.000001586 -0.000000668 27 6 -0.000000046 -0.000000216 -0.000000304 28 6 0.000000118 -0.000001472 -0.000000504 29 6 0.000000001 -0.000000124 -0.000000133 30 6 0.000000078 -0.000000746 -0.000000241 31 6 0.000000124 -0.000000611 -0.000000079 32 1 -0.000000207 -0.000000321 -0.000001027 33 1 0.000000301 -0.000000643 0.000000632 34 1 0.000000243 -0.000000834 0.000000354 35 1 -0.000000506 0.000000992 -0.000001074 36 1 -0.000000555 0.000001083 -0.000001337 37 1 -0.000000611 0.000000451 -0.000001912 38 1 0.000000086 0.000000869 0.000000895 39 1 -0.000000254 0.000001871 0.000000363 40 1 -0.000000198 0.000000467 -0.000000415 41 1 -0.000000403 0.000002616 0.000000320 42 1 0.000000593 -0.000000751 0.000001471 43 1 0.000000178 -0.000002327 -0.000000998 44 1 0.000000613 0.000000969 0.000002861 45 1 0.000000155 -0.000002141 -0.000000879 46 1 -0.000000107 0.000000258 -0.000000199 47 1 0.000000211 -0.000001964 -0.000000595 48 1 -0.000000066 0.000000458 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002861 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000037 Search for a local minimum. Step number 236 out of a maximum of 288 All quantities 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= 2.05D-11 DEPred=-1.00D-11 R=-2.04D+00 Trust test=-2.04D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.13454615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 0.00979 D103 0.00348 0.00000 0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 0.00000 -0.00001 -0.00001 -3.13265 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14085 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 0.00000 0.00000 0.00000 0.00000 3.13437 D112 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.574109D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595300 2.560095 2 9 0 -3.572667 -1.272263 1.666709 3 9 0 -6.950205 -1.307317 -1.571077 4 8 0 -0.926175 0.488297 -1.189488 5 7 0 -2.337248 2.045229 0.855974 6 7 0 1.552299 -0.731095 0.280552 7 7 0 -2.056192 2.825217 -0.211336 8 7 0 -3.813792 3.660734 0.926675 9 7 0 8.536342 1.812196 -1.368964 10 6 0 -1.598769 -0.113587 -0.111400 11 6 0 -0.842049 -1.436830 0.230527 12 6 0 -1.565814 0.843140 1.104100 13 6 0 -3.049142 -0.441381 -0.492669 14 6 0 -0.675951 -2.318590 -1.010150 15 6 0 0.497082 -1.198520 0.876664 16 6 0 -3.964459 -0.998947 0.401757 17 6 0 -3.519976 -0.193042 -1.784363 18 6 0 2.634597 -0.650793 1.128933 19 6 0 -5.275867 -1.299032 0.071118 20 6 0 -4.827797 -0.476983 -2.166573 21 6 0 -3.386778 2.555505 1.518556 22 6 0 2.388948 -1.078346 2.411132 23 6 0 -5.685239 -1.026158 -1.225829 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971910 3.777369 -0.126780 26 6 0 5.071600 -0.109649 1.399203 27 6 0 3.974884 0.359386 -0.700583 28 6 0 6.261742 0.388743 0.895850 29 6 0 5.160123 0.859848 -1.215762 30 6 0 6.313202 0.878168 -0.418291 31 6 0 7.538599 1.392805 -0.942211 32 1 0 -1.464039 -1.965965 0.958892 33 1 0 -0.528806 1.131598 1.293862 34 1 0 -1.974405 0.369029 1.996213 35 1 0 -0.042105 -1.822155 -1.746426 36 1 0 -1.646865 -2.529386 -1.465651 37 1 0 -0.212385 -3.269213 -0.733926 38 1 0 -1.187109 1.430092 -1.201672 39 1 0 -2.826933 0.228621 -2.503489 40 1 0 -5.949624 -1.729872 0.802055 41 1 0 -5.179904 -0.279686 -3.172799 42 1 0 -3.793320 2.101902 2.411758 43 1 0 3.058308 -1.114281 3.258707 44 1 0 -3.024283 4.579916 -0.849822 45 1 0 5.054318 -0.489603 2.415238 46 1 0 3.078629 0.343115 -1.310272 47 1 0 7.153820 0.399585 1.512877 48 1 0 5.198829 1.237909 -2.231892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439092 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610425 4.273331 6.297522 0.000000 5 N 5.076673 3.631708 6.197541 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129020 4.813279 7 N 5.930676 4.755638 6.548137 2.773971 1.351490 8 N 7.158651 4.994021 6.384151 4.783391 2.189757 9 N 9.352238 12.859133 15.798904 9.556367 11.101334 10 C 3.861741 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673144 2.969667 6.385352 2.407404 1.449722 13 C 5.018739 2.372205 4.138974 2.420093 2.916995 14 C 3.916892 4.080606 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231482 1.352149 3.591915 3.738331 3.481542 17 C 6.260151 3.616268 3.612973 2.746981 3.657879 18 C 2.537916 6.261435 9.979455 4.399057 5.662357 19 C 6.538938 2.333992 2.345268 4.868624 4.520571 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961498 3.835142 6.096331 4.202549 1.341979 22 C 1.712090 6.011042 10.155304 5.138956 5.874705 23 C 7.499628 3.590308 1.341039 4.994355 4.997636 24 C 3.978994 7.641535 11.139099 5.197340 6.619295 25 C 7.073808 5.392244 6.615653 4.016513 2.090194 26 C 4.702538 8.726201 12.441092 6.559890 7.734962 27 C 4.976474 8.076626 11.085723 4.927071 6.716246 28 C 6.077493 10.003438 13.546878 7.484964 8.757178 29 C 6.294000 9.440136 12.307840 6.097685 7.868151 30 C 6.766619 10.329666 13.491599 7.290770 8.821342 31 C 8.191203 11.720465 14.751664 8.516554 10.059398 32 H 2.768308 2.329923 6.077218 3.305788 4.106429 33 H 3.272549 3.896493 7.442483 2.595913 2.072904 34 H 3.416594 2.314488 6.347778 3.355846 2.059476 35 H 4.387107 4.941330 6.929477 2.535734 5.195847 36 H 4.784286 3.885969 5.443343 3.114814 5.176260 37 H 3.821658 4.587195 7.067395 3.851741 5.940212 38 H 5.206638 4.606650 6.390864 0.977350 2.436210 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940888 2.570400 2.609880 5.841366 5.225279 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869978 3.462481 6.119778 4.877829 2.131624 43 H 2.446470 6.821236 11.114604 6.183106 6.698333 44 H 8.006793 6.393877 7.112847 4.610724 3.131517 45 H 4.433281 8.694695 12.675486 7.051002 7.968182 46 H 4.908833 7.464021 10.167078 4.009255 6.076310 47 H 6.775795 10.857084 14.537807 8.520385 9.655053 48 H 7.117699 9.921653 12.430361 6.258130 8.184079 6 7 8 9 10 6 N 0.000000 7 N 5.090237 0.000000 8 N 6.964235 2.254399 0.000000 9 N 7.613546 10.703648 12.696963 0.000000 10 C 3.234836 2.975869 4.497714 10.392814 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588742 2.428883 3.608839 10.445509 1.547208 13 C 4.674940 3.425750 4.407558 11.835115 1.535057 14 C 3.025086 5.385343 7.024931 10.102400 2.553700 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524586 4.317591 4.691574 12.934759 2.577534 17 C 5.502849 3.704992 4.720979 12.228996 2.548756 18 C 1.377523 5.990198 7.759633 6.865595 4.443917 19 C 6.854945 5.239802 5.241080 14.231329 3.867771 20 C 6.838027 4.733843 5.264703 13.582221 3.844791 21 C 6.060435 2.199030 1.324460 12.290283 3.602470 22 C 2.315154 6.471044 7.945846 7.773983 4.816202 23 C 7.398527 5.388160 5.486578 14.502763 4.332895 24 C 2.454675 6.708625 8.609472 5.395591 5.555434 25 C 6.400049 1.323738 1.353564 11.740732 4.126172 26 C 3.744737 7.874814 9.663812 4.833288 6.839280 27 C 2.832083 6.534031 8.614543 4.833662 5.624629 28 C 4.879701 8.737865 10.593548 3.511325 7.940687 29 C 4.217398 7.546307 9.641896 3.511309 6.917356 30 C 5.073885 8.595382 10.588089 2.592014 7.979790 31 C 6.468531 9.728618 11.726595 1.163399 9.297901 32 H 3.329166 4.967444 6.097714 10.940797 2.143590 33 H 2.971097 2.732559 4.162030 9.472632 2.161034 34 H 4.073255 3.303456 3.919512 11.130272 2.194551 35 H 2.800210 5.292552 7.171691 9.324202 2.831204 36 H 4.064201 5.514764 6.981144 11.070519 2.769908 37 H 3.253509 6.388646 7.984478 10.137269 3.502509 38 H 3.791052 1.918969 4.050319 9.732394 1.934193 39 H 5.277273 3.548284 4.951698 11.529046 2.710643 40 H 7.586064 6.077385 5.799649 15.069930 4.730403 41 H 7.579706 5.307377 5.847979 13.991611 4.714263 42 H 6.414324 3.228223 2.153102 12.899549 4.011331 43 H 3.359212 7.329322 8.687054 7.745222 5.835013 44 H 7.101386 2.103291 2.150387 11.898648 4.960477 45 H 4.108447 8.273226 9.903761 5.634089 7.126629 46 H 2.452413 5.808173 7.969692 5.652281 4.850146 47 H 5.845862 9.678890 11.457191 3.494545 8.916806 48 H 4.846290 7.696591 9.852612 3.494774 7.247783 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587001 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582795 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235291 6.573621 6.148193 26 C 6.172394 6.711941 8.344800 6.612015 4.731268 27 C 5.224576 5.847241 7.072581 5.375654 4.124305 28 C 7.364727 7.843498 9.450378 7.687266 5.979220 29 C 6.587302 7.114792 8.343147 6.648647 5.509907 30 C 7.548364 8.024824 9.455170 7.708295 6.310055 31 C 8.922858 9.347719 10.754841 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579913 34 H 2.767852 1.089768 2.829551 4.236449 3.133505 35 H 2.167193 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607344 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931639 6.400641 5.626442 43 H 4.948403 5.464095 7.199067 5.798119 3.498729 44 H 6.490803 4.461888 5.034044 7.289016 6.983630 45 H 6.359036 6.879057 8.609548 6.922026 4.861910 46 H 4.573180 5.258333 6.231652 4.612116 3.718025 47 H 8.303659 8.740472 10.432156 8.663685 6.875381 48 H 7.050527 7.552819 8.594995 6.975269 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299015 6.832943 4.530033 4.985248 22 C 6.664057 7.300775 1.373746 8.017092 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274905 9.174916 25 C 4.906903 4.337294 7.253852 5.578282 5.069969 26 C 9.134336 9.162817 2.510949 10.499930 10.528426 27 C 8.129784 7.592937 2.482733 9.429861 8.963026 28 C 10.331746 10.158938 3.780363 11.689534 11.537148 29 C 9.451427 8.762192 3.762700 10.734371 10.121744 30 C 10.479807 9.985241 4.273612 11.801960 11.358468 31 C 11.825695 11.203402 5.702207 13.133293 12.566739 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139901 4.491908 3.634727 5.471532 5.748345 34 H 2.893780 4.122799 4.799491 4.169901 5.117262 35 H 4.547221 3.840708 4.099331 5.565015 4.988873 36 H 3.346744 3.011415 5.347139 4.128570 3.849932 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023044 2.901096 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699278 4.790503 7.109226 4.386673 5.355550 43 H 7.582527 8.339968 2.220425 8.924872 9.593251 44 H 5.794316 4.888784 7.956049 6.362374 5.527995 45 H 9.254829 9.552126 2.745107 10.623690 10.892628 46 H 7.371381 6.637305 2.671093 8.625688 7.994835 47 H 11.260843 11.187176 4.655543 12.627791 12.564468 48 H 9.793134 8.846777 4.630079 11.020852 10.172431 21 22 23 24 25 21 C 0.000000 22 C 6.881901 0.000000 23 C 5.063881 8.855660 0.000000 24 C 7.827619 2.538461 9.809947 0.000000 25 C 2.090980 7.665361 5.625294 7.948197 0.000000 26 C 8.869129 3.026384 11.110372 1.403718 9.062869 27 C 7.996348 3.776909 9.773106 1.403218 7.763363 28 C 9.908408 4.409871 12.216130 2.425840 9.888826 29 C 9.132429 4.958867 11.008134 2.426748 8.707915 30 C 10.032669 5.218559 12.175433 2.803578 9.731581 31 C 11.259268 6.623474 13.446253 4.232192 10.808417 32 H 4.945082 4.212170 4.845078 5.688501 6.036410 33 H 3.200938 3.826934 6.131359 4.664274 3.871316 34 H 2.646437 4.615831 5.108659 6.064873 4.137499 35 H 6.403971 4.873249 5.722726 4.902776 6.523931 36 H 6.147268 5.781241 4.315747 6.398495 6.582057 37 H 7.005554 4.632302 5.935099 5.352402 7.591964 38 H 3.674879 5.668580 5.125126 5.630430 3.138569 39 H 4.680242 7.284715 3.372950 7.430687 4.273568 40 H 5.044404 8.517358 2.162736 9.989482 6.329235 41 H 5.767358 9.439579 2.145524 9.847001 5.532916 42 H 1.081130 6.952295 5.157147 8.219128 3.150568 43 H 7.618043 1.080610 9.826925 2.948441 8.470732 44 H 3.136696 8.482500 6.216923 8.509218 1.081487 45 H 9.018249 2.729621 11.352680 2.165551 9.438710 46 H 7.395838 4.042902 8.870593 2.147512 7.057179 47 H 10.758820 5.069038 13.205101 3.408739 10.799459 48 H 9.461213 5.900690 11.162486 3.409931 8.811432 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522889 8.394713 33 H 5.737276 4.985714 6.842644 6.223823 7.057533 34 H 7.087436 6.531987 8.309350 7.839591 8.647167 35 H 6.243207 4.689255 7.183883 5.876897 7.031758 36 H 7.694172 6.366663 8.754326 7.608183 8.721873 37 H 6.515641 5.540855 7.612564 6.793022 7.738455 38 H 6.950309 5.295628 7.808290 6.372812 7.561282 39 H 8.816590 7.037918 9.704904 8.114787 9.397449 40 H 11.155675 10.252745 12.394143 11.584676 12.596349 41 H 11.226105 9.504231 12.161905 10.585116 11.875160 42 H 9.192553 8.547984 10.311991 9.739905 10.566385 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622549 8.174563 10.336515 8.997629 10.053745 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252962 0.000000 34 H 10.008981 2.605515 1.778923 0.000000 35 H 8.273440 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526875 1.776025 37 H 9.047406 2.476030 4.855840 4.878031 1.774296 38 H 8.729645 4.034592 2.598105 3.460081 3.490688 39 H 10.546904 4.319927 4.529529 4.581903 3.540352 40 H 13.954416 4.494531 6.149402 4.651211 6.434443 41 H 13.020486 5.807069 6.601173 6.116758 5.550741 42 H 11.839102 4.907536 3.584444 2.546365 6.838153 43 H 6.633717 5.144526 4.666045 5.396509 5.930009 44 H 11.033616 6.968096 4.765888 5.189771 7.119255 45 H 4.581221 6.840290 5.920899 7.093361 6.713320 46 H 4.596591 5.578242 4.518495 6.038764 3.823298 47 H 2.676191 8.953782 7.720527 9.141063 8.206127 48 H 2.676153 8.052312 6.726666 8.371805 6.088272 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929041 6.135529 6.056553 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410179 7.181038 4.505612 5.348153 4.682230 43 H 6.816212 5.593057 6.662761 8.345200 9.357186 44 H 7.267647 8.338407 3.663386 4.659113 7.148408 45 H 8.007988 6.736589 7.464762 9.317931 11.190503 46 H 5.532242 4.920555 4.403389 6.025989 9.500976 47 H 9.741794 8.530485 8.831864 10.759919 13.294363 48 H 7.851316 7.199950 6.471359 8.093534 11.928980 41 42 43 44 45 41 H 0.000000 42 H 6.227508 0.000000 43 H 10.484701 7.616165 0.000000 44 H 5.801608 4.167719 9.289877 0.000000 45 H 11.662311 9.219360 2.255153 10.080894 0.000000 46 H 8.488831 8.010651 4.795830 7.443657 4.298394 47 H 13.211272 11.115113 4.702438 11.253946 2.452105 48 H 10.531215 10.157200 6.345180 8.983245 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710331121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3112. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3370 687. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3112. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3400 709. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000006 -0.000001549 -0.000001007 2 9 -0.000000055 -0.000000408 -0.000000405 3 9 -0.000000377 0.000001974 -0.000000065 4 8 -0.000000017 0.000000761 0.000000275 5 7 0.000000621 -0.000000249 0.000001367 6 7 -0.000000054 -0.000000354 -0.000000623 7 7 0.000000123 0.000000344 0.000001880 8 7 0.000000562 0.000000157 0.000002127 9 7 0.000000143 -0.000000523 0.000000048 10 6 0.000000028 0.000000273 0.000000050 11 6 -0.000000229 -0.000000009 -0.000000814 12 6 0.000000187 -0.000000282 0.000000659 13 6 -0.000000131 0.000000727 0.000000004 14 6 -0.000000506 0.000000692 -0.000001317 15 6 -0.000000156 -0.000000572 -0.000000818 16 6 -0.000000153 0.000000365 -0.000000181 17 6 -0.000000275 0.000001555 0.000000144 18 6 0.000000046 -0.000001034 -0.000000641 19 6 -0.000000222 0.000000777 -0.000000243 20 6 -0.000000326 0.000001981 0.000000205 21 6 0.000000678 -0.000000385 0.000001714 22 6 0.000000088 -0.000001759 -0.000001037 23 6 -0.000000294 0.000001598 -0.000000058 24 6 -0.000000041 -0.000000980 -0.000000577 25 6 0.000000622 0.000000765 0.000002544 26 6 0.000000120 -0.000001587 -0.000000674 27 6 -0.000000027 -0.000000216 -0.000000261 28 6 0.000000164 -0.000001495 -0.000000523 29 6 -0.000000035 -0.000000091 -0.000000116 30 6 0.000000070 -0.000000738 -0.000000231 31 6 0.000000072 -0.000000655 -0.000000072 32 1 -0.000000236 -0.000000318 -0.000001031 33 1 0.000000293 -0.000000671 0.000000644 34 1 0.000000263 -0.000000830 0.000000362 35 1 -0.000000467 0.000001013 -0.000001126 36 1 -0.000000579 0.000001100 -0.000001326 37 1 -0.000000597 0.000000454 -0.000001900 38 1 0.000000066 0.000000872 0.000000860 39 1 -0.000000247 0.000001862 0.000000375 40 1 -0.000000203 0.000000466 -0.000000413 41 1 -0.000000398 0.000002612 0.000000340 42 1 0.000000538 -0.000000825 0.000001616 43 1 0.000000145 -0.000002340 -0.000001048 44 1 0.000000593 0.000000933 0.000002890 45 1 0.000000174 -0.000002185 -0.000000886 46 1 -0.000000100 0.000000283 -0.000000194 47 1 0.000000201 -0.000001984 -0.000000608 48 1 -0.000000063 0.000000477 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002890 RMS 0.000000898 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 0.000000041 Search for a local minimum. Step number 237 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 1.96D-11 DEPred=-9.57D-12 R=-2.04D+00 Trust test=-2.04D+00 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.61737995D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 -0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 -0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 -0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00001 -0.00001 3.13416 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98617 -0.00000 0.00000 -0.00000 -0.00000 -0.98617 D11 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D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.000037 0.000004 NO Predicted change in Energy=-1.263596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595306 2.560100 2 9 0 -3.572669 -1.272252 1.666718 3 9 0 -6.950207 -1.307324 -1.571068 4 8 0 -0.926173 0.488282 -1.189493 5 7 0 -2.337241 2.045234 0.855957 6 7 0 1.552296 -0.731093 0.280558 7 7 0 -2.056177 2.825216 -0.211357 8 7 0 -3.813781 3.660744 0.926641 9 7 0 8.536330 1.812224 -1.368956 10 6 0 -1.598768 -0.113592 -0.111400 11 6 0 -0.842051 -1.436833 0.230536 12 6 0 -1.565811 0.843145 1.104093 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675954 -2.318602 -1.010134 15 6 0 0.497081 -1.198521 0.876671 16 6 0 -3.964459 -0.998945 0.401764 17 6 0 -3.519976 -0.193056 -1.784362 18 6 0 2.634596 -0.650796 1.128937 19 6 0 -5.275869 -1.299030 0.071127 20 6 0 -4.827798 -0.476997 -2.166570 21 6 0 -3.386772 2.555518 1.518531 22 6 0 2.388950 -1.078354 2.411135 23 6 0 -5.685241 -1.026164 -1.225822 24 6 0 3.909275 -0.131163 0.612461 25 6 0 -2.971892 3.777372 -0.126810 26 6 0 5.071614 -0.109710 1.399182 27 6 0 3.974863 0.359452 -0.700556 28 6 0 6.261754 0.388689 0.895831 29 6 0 5.160099 0.859921 -1.215734 30 6 0 6.313195 0.878182 -0.418285 31 6 0 7.538589 1.392826 -0.942205 32 1 0 -1.464042 -1.965962 0.958905 33 1 0 -0.528802 1.131600 1.293854 34 1 0 -1.974405 0.369042 1.996209 35 1 0 -0.042108 -1.822173 -1.746414 36 1 0 -1.646870 -2.529399 -1.465634 37 1 0 -0.212390 -3.269224 -0.733904 38 1 0 -1.187104 1.430078 -1.201684 39 1 0 -2.826933 0.228601 -2.503491 40 1 0 -5.949626 -1.729863 0.802067 41 1 0 -5.179904 -0.279707 -3.172797 42 1 0 -3.793321 2.101921 2.411733 43 1 0 3.058313 -1.114288 3.258708 44 1 0 -3.024259 4.579915 -0.849857 45 1 0 5.054347 -0.489721 2.415197 46 1 0 3.078595 0.343227 -1.310228 47 1 0 7.153845 0.399483 1.512840 48 1 0 5.198790 1.238034 -2.231846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610430 4.273331 6.297522 0.000000 5 N 5.076687 3.631712 6.197545 2.932419 0.000000 6 N 2.562273 5.336624 8.720844 3.129015 4.813270 7 N 5.930686 4.755645 6.548147 2.773972 1.351490 8 N 7.158667 4.994026 6.384154 4.783389 2.189758 9 N 9.352237 12.859127 15.798901 9.556359 11.101309 10 C 3.861748 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673156 2.969668 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916886 4.080605 6.379936 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481546 17 C 6.260155 3.616268 3.612973 2.746981 3.657881 18 C 2.537916 6.261434 9.979455 4.399057 5.662355 19 C 6.538941 2.333991 2.345268 4.868624 4.520575 20 C 7.406454 4.111189 2.355565 4.136317 4.658347 21 C 5.961514 3.835145 6.096330 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138960 5.874714 23 C 7.499631 3.590307 1.341039 4.994356 4.997639 24 C 3.978994 7.641533 11.139098 5.197337 6.619286 25 C 7.073820 5.392252 6.615664 4.016513 2.090195 26 C 4.702538 8.726208 12.441096 6.559900 7.734986 27 C 4.976473 8.076613 11.085716 4.927049 6.716193 28 C 6.077493 10.003442 13.546880 7.484971 8.757193 29 C 6.293999 9.440123 12.307832 6.097665 7.868099 30 C 6.766618 10.329661 13.491597 7.290764 8.821323 31 C 8.191202 11.720460 14.751661 8.516546 10.059376 32 H 2.768308 2.329922 6.077218 3.305787 4.106430 33 H 3.272561 3.896493 7.442484 2.595915 2.072904 34 H 3.416609 2.314489 6.347777 3.355846 2.059477 35 H 4.387103 4.941330 6.929477 2.535732 5.195846 36 H 4.784281 3.885968 5.443342 3.114813 5.176260 37 H 3.821647 4.587194 7.067395 3.851739 5.940212 38 H 5.206645 4.606652 6.390867 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225284 41 H 8.361935 5.195118 2.599135 4.755789 5.451325 42 H 5.869997 3.462481 6.119770 4.877827 2.131624 43 H 2.446471 6.821239 11.114607 6.183111 6.698342 44 H 8.006804 6.393885 7.112862 4.610724 3.131518 45 H 4.433281 8.694710 12.675493 7.051022 7.968237 46 H 4.908832 7.463999 10.167066 4.009213 6.076221 47 H 6.775795 10.857094 14.537812 8.520398 9.655087 48 H 7.117698 9.921634 12.430350 6.258099 8.184000 6 7 8 9 10 6 N 0.000000 7 N 5.090225 0.000000 8 N 6.964225 2.254399 0.000000 9 N 7.613547 10.703616 12.696930 0.000000 10 C 3.234832 2.975871 4.497713 10.392806 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562212 12 C 3.588735 2.428883 3.608840 10.445493 1.547209 13 C 4.674937 3.425756 4.407559 11.835110 1.535057 14 C 3.025090 5.385344 7.024930 10.102409 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524583 4.317599 4.691577 12.934754 2.577534 17 C 5.502847 3.704999 4.720978 12.228991 2.548756 18 C 1.377523 5.990193 7.759631 6.865595 4.443917 19 C 6.854943 5.239811 5.241084 14.231324 3.867771 20 C 6.838026 4.733852 5.264702 13.582218 3.844791 21 C 6.060427 2.199029 1.324461 12.290257 3.602469 22 C 2.315154 6.471049 7.945857 7.773982 4.816206 23 C 7.398526 5.388169 5.486580 14.502759 4.332896 24 C 2.454675 6.708612 8.609463 5.395591 5.555431 25 C 6.400038 1.323738 1.353564 11.740695 4.126174 26 C 3.744735 7.874836 9.663843 4.833288 6.839289 27 C 2.832085 6.533969 8.614480 4.833662 5.624610 28 C 4.879700 8.737878 10.593568 3.511325 7.940693 29 C 4.217400 7.546245 9.641831 3.511309 6.917338 30 C 5.073885 8.595357 10.588065 2.592014 7.979784 31 C 6.468531 9.728588 11.726566 1.163399 9.297894 32 H 3.329167 4.967446 6.097715 10.940798 2.143590 33 H 2.971087 2.732557 4.162031 9.472614 2.161034 34 H 4.073251 3.303456 3.919513 11.130259 2.194551 35 H 2.800214 5.292552 7.171689 9.324211 2.831203 36 H 4.064204 5.514767 6.981143 11.070528 2.769908 37 H 3.253515 6.388646 7.984477 10.137283 3.502508 38 H 3.791044 1.918970 4.050317 9.732378 1.934193 39 H 5.277271 3.548290 4.951695 11.529041 2.710643 40 H 7.586062 6.077394 5.799655 15.069925 4.730404 41 H 7.579705 5.307386 5.847977 13.991608 4.714263 42 H 6.414319 3.228223 2.153102 12.899528 4.011329 43 H 3.359212 7.329328 8.687067 7.745219 5.835017 44 H 7.101373 2.103291 2.150387 11.898605 4.960479 45 H 4.108444 8.273279 9.903830 5.634089 7.126648 46 H 2.452418 5.808070 7.969589 5.652281 4.850112 47 H 5.845860 9.678923 11.457237 3.494545 8.916818 48 H 4.846293 7.696497 9.852512 3.494774 7.247756 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439586 22 C 3.914446 4.587009 6.197632 4.757829 2.438891 23 C 5.074063 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582789 7.052455 5.333107 3.584987 25 C 5.643745 3.478775 4.235297 6.573622 6.148192 26 C 6.172392 6.711961 8.344806 6.612001 4.731267 27 C 5.224579 5.847203 7.072568 5.375678 4.124306 28 C 7.364726 7.843511 9.450383 7.687257 5.979219 29 C 6.587304 7.114755 8.343134 6.648669 5.509908 30 C 7.548364 8.024811 9.455166 7.708302 6.310055 31 C 8.922859 9.347705 10.754836 9.014324 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931634 6.400638 5.626444 43 H 4.948404 5.464104 7.199071 5.798115 3.498729 44 H 6.490804 4.461888 5.034051 7.289017 6.983628 45 H 6.359031 6.879100 8.609562 6.921998 4.861907 46 H 4.573185 5.258266 6.231628 4.612161 3.718028 47 H 8.303656 8.740498 10.432165 8.663668 6.875379 48 H 7.050531 7.552764 8.594975 6.975304 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299011 6.832943 4.530033 4.985245 22 C 6.664060 7.300778 1.373746 8.017094 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806559 1.470228 9.274903 9.174914 25 C 4.906912 4.337300 7.253847 5.578292 5.069977 26 C 9.134342 9.162823 2.510949 10.499934 10.528431 27 C 8.129772 7.592925 2.482733 9.429851 8.963017 28 C 10.331750 10.158942 3.780362 11.689537 11.537151 29 C 9.451415 8.762180 3.762700 10.734361 10.121735 30 C 10.479803 9.985238 4.273612 11.801957 11.358465 31 C 11.825690 11.203398 5.702207 13.133289 12.566736 32 H 2.738177 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748346 34 H 2.893779 4.122798 4.799492 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023047 2.901098 4.936317 5.078000 4.221682 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699274 4.790496 7.109229 4.386667 5.355541 43 H 7.582530 8.339971 2.220425 8.924875 9.593254 44 H 5.794326 4.888792 7.956043 6.362386 5.528006 45 H 9.254842 9.552138 2.745106 10.623701 10.892637 46 H 7.371360 6.637284 2.671093 8.625672 7.994819 47 H 11.260852 11.187185 4.655543 12.627798 12.564475 48 H 9.793116 8.846759 4.630079 11.020838 10.172416 21 22 23 24 25 21 C 0.000000 22 C 6.881913 0.000000 23 C 5.063879 8.855662 0.000000 24 C 7.827612 2.538461 9.809946 0.000000 25 C 2.090980 7.665368 5.625304 7.948184 0.000000 26 C 8.869159 3.026385 11.110377 1.403718 9.062894 27 C 7.996294 3.776907 9.773098 1.403218 7.763296 28 C 9.908428 4.409872 12.216133 2.425840 9.888841 29 C 9.132374 4.958866 11.008125 2.426748 8.707845 30 C 10.032650 5.218557 12.175430 2.803577 9.731552 31 C 11.259245 6.623473 13.446250 4.232192 10.808384 32 H 4.945083 4.212170 4.845077 5.688502 6.036412 33 H 3.200940 3.826943 6.131360 4.664267 3.871316 34 H 2.646437 4.615841 5.108658 6.064870 4.137499 35 H 6.403969 4.873246 5.722726 4.902779 6.523930 36 H 6.147266 5.781238 4.315746 6.398497 6.582059 37 H 7.005553 4.632295 5.935098 5.352406 7.591965 38 H 3.674877 5.668585 5.125129 5.630424 3.138569 39 H 4.680238 7.284718 3.372950 7.430686 4.273571 40 H 5.044405 8.517360 2.162736 9.989480 6.329246 41 H 5.767354 9.439581 2.145524 9.847001 5.532924 42 H 1.081130 6.952310 5.157139 8.219125 3.150568 43 H 7.618058 1.080610 9.826928 2.948439 8.470740 44 H 3.136696 8.482506 6.216936 8.509202 1.081487 45 H 9.018314 2.729624 11.352689 2.165551 9.438771 46 H 7.395747 4.042900 8.870579 2.147512 7.057069 47 H 10.758863 5.069039 13.205108 3.408739 10.799497 48 H 9.461129 5.900688 11.162473 3.409931 8.811326 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143537 8.076898 7.522893 8.394714 33 H 5.737300 4.985668 6.842659 6.223780 7.057518 34 H 7.087456 6.531954 8.309364 7.839559 8.647157 35 H 6.243194 4.689282 7.183874 5.876922 7.031765 36 H 7.694160 6.366685 8.754318 7.608204 8.721879 37 H 6.515619 5.540893 7.612549 6.793058 7.738466 38 H 6.950324 5.295589 7.808299 6.372775 7.561269 39 H 8.816596 7.037906 9.704908 8.114775 9.397445 40 H 11.155679 10.252736 12.394146 11.584666 12.596346 41 H 11.226109 9.504223 12.161909 10.585108 11.875158 42 H 9.192586 8.547936 10.312015 9.739857 10.566371 43 H 2.918972 4.322933 4.254899 5.323123 5.299479 44 H 9.622574 8.174491 10.336529 8.997552 10.053712 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375619 3.252961 0.000000 34 H 10.008970 2.605516 1.778923 0.000000 35 H 8.273448 3.059628 4.266717 4.747886 0.000000 36 H 10.001524 2.495852 4.718873 4.526875 1.776026 37 H 9.047419 2.476030 4.855838 4.878031 1.774296 38 H 8.729630 4.034592 2.598107 3.460081 3.490685 39 H 10.546900 4.319926 4.529530 4.581902 3.540351 40 H 13.954412 4.494530 6.149403 4.651210 6.434442 41 H 13.020483 5.807068 6.601175 6.116757 5.550740 42 H 11.839084 4.907537 3.584447 2.546366 6.838150 43 H 6.633714 5.144525 4.666054 5.396520 5.930005 44 H 11.033578 6.968099 4.765887 5.189772 7.119254 45 H 4.581221 6.840284 5.920950 7.093405 6.713293 46 H 4.596591 5.578250 4.518416 6.038708 3.823350 47 H 2.676191 8.953779 7.720558 9.141090 8.206110 48 H 2.676153 8.052317 6.726603 8.371757 6.088311 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929040 6.135529 6.056556 4.951112 0.000000 41 H 4.523036 6.289801 4.769812 2.498563 4.300578 42 H 6.410176 7.181037 4.505610 5.348146 4.682226 43 H 6.816208 5.593050 6.662767 8.345203 9.357189 44 H 7.267650 8.338407 3.663386 4.659119 7.148421 45 H 8.007962 6.736542 7.464796 9.317943 11.190513 46 H 5.532282 4.920623 4.403318 6.025967 9.500961 47 H 9.741778 8.530457 8.831885 10.759928 13.294370 48 H 7.851350 7.200005 6.471302 8.093515 11.928966 41 42 43 44 45 41 H 0.000000 42 H 6.227498 0.000000 43 H 10.484703 7.616183 0.000000 44 H 5.801619 4.167719 9.289883 0.000000 45 H 11.662319 9.219428 2.255161 10.080956 0.000000 46 H 8.488817 8.010569 4.795825 7.443540 4.298394 47 H 13.211278 11.115158 4.702440 11.253984 2.452106 48 H 10.531202 10.157124 6.345175 8.983128 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710893396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 846. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3518 2981. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 846. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2298 1793. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000032 -0.000001609 -0.000001111 2 9 -0.000000018 -0.000000384 -0.000000404 3 9 -0.000000395 0.000001978 -0.000000066 4 8 -0.000000138 0.000000897 0.000000357 5 7 0.000000134 0.000000026 0.000001313 6 7 -0.000000131 -0.000000443 -0.000000682 7 7 0.000000715 0.000000538 0.000001647 8 7 0.000000741 -0.000000035 0.000002779 9 7 0.000000089 -0.000000568 0.000000066 10 6 -0.000000132 0.000000366 0.000000037 11 6 -0.000000200 0.000000007 -0.000000778 12 6 0.000000274 -0.000000495 0.000000499 13 6 -0.000000139 0.000000790 0.000000016 14 6 -0.000000461 0.000000665 -0.000001312 15 6 -0.000000069 -0.000000595 -0.000000767 16 6 -0.000000112 0.000000405 -0.000000239 17 6 -0.000000204 0.000001578 0.000000260 18 6 -0.000000043 -0.000001082 -0.000000786 19 6 -0.000000204 0.000000781 -0.000000244 20 6 -0.000000322 0.000001988 0.000000157 21 6 0.000000396 -0.000000298 0.000001812 22 6 0.000000055 -0.000001725 -0.000000829 23 6 -0.000000321 0.000001565 -0.000000025 24 6 0.000000099 -0.000000930 -0.000000531 25 6 0.000000487 0.000000259 0.000002253 26 6 0.000000103 -0.000001586 -0.000000665 27 6 -0.000000048 -0.000000219 -0.000000305 28 6 0.000000111 -0.000001473 -0.000000493 29 6 0.000000003 -0.000000124 -0.000000141 30 6 0.000000076 -0.000000746 -0.000000246 31 6 0.000000138 -0.000000604 -0.000000084 32 1 -0.000000202 -0.000000322 -0.000001025 33 1 0.000000301 -0.000000639 0.000000630 34 1 0.000000243 -0.000000836 0.000000354 35 1 -0.000000508 0.000000993 -0.000001068 36 1 -0.000000553 0.000001082 -0.000001336 37 1 -0.000000610 0.000000449 -0.000001913 38 1 0.000000090 0.000000863 0.000000904 39 1 -0.000000251 0.000001873 0.000000360 40 1 -0.000000196 0.000000467 -0.000000416 41 1 -0.000000401 0.000002617 0.000000321 42 1 0.000000596 -0.000000743 0.000001459 43 1 0.000000167 -0.000002326 -0.000001009 44 1 0.000000613 0.000000981 0.000002849 45 1 0.000000155 -0.000002137 -0.000000883 46 1 -0.000000109 0.000000256 -0.000000202 47 1 0.000000214 -0.000001962 -0.000000594 48 1 -0.000000065 0.000000456 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002849 RMS 0.000000897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000046 Search for a local minimum. Step number 238 out of a maximum of 288 All quantities 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= 1.05D-11 DEPred=-1.26D-11 R=-8.28D-01 Trust test=-8.28D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-3.16524087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.416735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595299 2.560094 2 9 0 -3.572667 -1.272263 1.666709 3 9 0 -6.950206 -1.307317 -1.571078 4 8 0 -0.926175 0.488298 -1.189488 5 7 0 -2.337249 2.045228 0.855975 6 7 0 1.552299 -0.731095 0.280551 7 7 0 -2.056194 2.825216 -0.211336 8 7 0 -3.813793 3.660733 0.926677 9 7 0 8.536343 1.812195 -1.368964 10 6 0 -1.598769 -0.113587 -0.111400 11 6 0 -0.842048 -1.436829 0.230526 12 6 0 -1.565813 0.843140 1.104100 13 6 0 -3.049142 -0.441381 -0.492669 14 6 0 -0.675950 -2.318590 -1.010151 15 6 0 0.497082 -1.198520 0.876663 16 6 0 -3.964458 -0.998947 0.401757 17 6 0 -3.519976 -0.193041 -1.784363 18 6 0 2.634597 -0.650793 1.128933 19 6 0 -5.275867 -1.299032 0.071118 20 6 0 -4.827797 -0.476983 -2.166573 21 6 0 -3.386777 2.555504 1.518558 22 6 0 2.388947 -1.078345 2.411132 23 6 0 -5.685239 -1.026157 -1.225830 24 6 0 3.909278 -0.131163 0.612458 25 6 0 -2.971912 3.777368 -0.126779 26 6 0 5.071599 -0.109646 1.399204 27 6 0 3.974886 0.359383 -0.700584 28 6 0 6.261741 0.388746 0.895851 29 6 0 5.160125 0.859844 -1.215763 30 6 0 6.313203 0.878167 -0.418291 31 6 0 7.538600 1.392803 -0.942211 32 1 0 -1.464039 -1.965965 0.958891 33 1 0 -0.528806 1.131598 1.293862 34 1 0 -1.974405 0.369029 1.996213 35 1 0 -0.042105 -1.822154 -1.746427 36 1 0 -1.646865 -2.529385 -1.465652 37 1 0 -0.212385 -3.269212 -0.733928 38 1 0 -1.187110 1.430093 -1.201672 39 1 0 -2.826934 0.228621 -2.503489 40 1 0 -5.949624 -1.729872 0.802055 41 1 0 -5.179904 -0.279685 -3.172798 42 1 0 -3.793319 2.101901 2.411761 43 1 0 3.058308 -1.114280 3.258707 44 1 0 -3.024286 4.579915 -0.849821 45 1 0 5.054316 -0.489597 2.415240 46 1 0 3.078631 0.343110 -1.310274 47 1 0 7.153819 0.399589 1.512879 48 1 0 5.198831 1.237903 -2.231895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439091 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076672 3.631707 6.197541 2.932419 0.000000 6 N 2.562273 5.336626 8.720846 3.129020 4.813280 7 N 5.930675 4.755637 6.548136 2.773970 1.351490 8 N 7.158650 4.994020 6.384151 4.783391 2.189757 9 N 9.352238 12.859134 15.798905 9.556368 11.101336 10 C 3.861741 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089658 6.369626 2.393665 3.840773 12 C 3.673143 2.969667 6.385352 2.407404 1.449722 13 C 5.018739 2.372205 4.138974 2.420093 2.916994 14 C 3.916892 4.080606 6.379937 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023243 4.307640 16 C 5.231482 1.352149 3.591915 3.738331 3.481541 17 C 6.260151 3.616268 3.612973 2.746980 3.657879 18 C 2.537916 6.261435 9.979455 4.399057 5.662357 19 C 6.538937 2.333992 2.345268 4.868624 4.520570 20 C 7.406451 4.111189 2.355565 4.136316 4.658345 21 C 5.961496 3.835141 6.096331 4.202549 1.341979 22 C 1.712089 6.011041 10.155304 5.138956 5.874704 23 C 7.499628 3.590308 1.341039 4.994355 4.997635 24 C 3.978994 7.641535 11.139100 5.197340 6.619295 25 C 7.073807 5.392243 6.615651 4.016513 2.090194 26 C 4.702538 8.726201 12.441092 6.559890 7.734960 27 C 4.976474 8.076627 11.085723 4.927073 6.716248 28 C 6.077493 10.003438 13.546878 7.484964 8.757177 29 C 6.294000 9.440137 12.307840 6.097687 7.868154 30 C 6.766619 10.329666 13.491600 7.290771 8.821344 31 C 8.191203 11.720466 14.751665 8.516555 10.059400 32 H 2.768308 2.329923 6.077218 3.305788 4.106429 33 H 3.272548 3.896493 7.442483 2.595912 2.072904 34 H 3.416593 2.314488 6.347779 3.355846 2.059476 35 H 4.387108 4.941331 6.929478 2.535734 5.195847 36 H 4.784287 3.885969 5.443343 3.114814 5.176260 37 H 3.821659 4.587195 7.067396 3.851741 5.940212 38 H 5.206637 4.606650 6.390864 0.977350 2.436210 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940887 2.570400 2.609880 5.841365 5.225279 41 H 8.361931 5.195118 2.599135 4.755788 5.451323 42 H 5.869976 3.462481 6.119779 4.877829 2.131624 43 H 2.446470 6.821235 11.114604 6.183106 6.698332 44 H 8.006792 6.393875 7.112844 4.610724 3.131517 45 H 4.433280 8.694694 12.675486 7.051001 7.968179 46 H 4.908833 7.464022 10.167079 4.009257 6.076314 47 H 6.775794 10.857083 14.537806 8.520385 9.655051 48 H 7.117699 9.921654 12.430362 6.258133 8.184083 6 7 8 9 10 6 N 0.000000 7 N 5.090238 0.000000 8 N 6.964235 2.254399 0.000000 9 N 7.613546 10.703651 12.696965 0.000000 10 C 3.234837 2.975868 4.497714 10.392814 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588743 2.428883 3.608839 10.445510 1.547208 13 C 4.674941 3.425749 4.407558 11.835116 1.535057 14 C 3.025086 5.385343 7.024931 10.102399 2.553700 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524586 4.317590 4.691573 12.934760 2.577534 17 C 5.502849 3.704990 4.720979 12.228997 2.548756 18 C 1.377523 5.990199 7.759633 6.865595 4.443917 19 C 6.854945 5.239800 5.241079 14.231329 3.867771 20 C 6.838027 4.733842 5.264703 13.582222 3.844791 21 C 6.060435 2.199030 1.324460 12.290285 3.602470 22 C 2.315154 6.471044 7.945845 7.773983 4.816202 23 C 7.398528 5.388158 5.486578 14.502763 4.332895 24 C 2.454675 6.708626 8.609473 5.395591 5.555434 25 C 6.400050 1.323738 1.353564 11.740735 4.126172 26 C 3.744737 7.874814 9.663810 4.833288 6.839280 27 C 2.832083 6.534035 8.614546 4.833662 5.624630 28 C 4.879701 8.737865 10.593547 3.511325 7.940687 29 C 4.217398 7.546311 9.641899 3.511309 6.917357 30 C 5.073885 8.595384 10.588090 2.592014 7.979790 31 C 6.468531 9.728620 11.726597 1.163399 9.297901 32 H 3.329166 4.967444 6.097714 10.940797 2.143590 33 H 2.971097 2.732559 4.162029 9.472633 2.161034 34 H 4.073255 3.303456 3.919512 11.130272 2.194551 35 H 2.800209 5.292552 7.171692 9.324201 2.831204 36 H 4.064201 5.514763 6.981144 11.070519 2.769908 37 H 3.253508 6.388646 7.984478 10.137268 3.502509 38 H 3.791053 1.918969 4.050319 9.732396 1.934193 39 H 5.277273 3.548283 4.951699 11.529046 2.710643 40 H 7.586064 6.077383 5.799648 15.069930 4.730403 41 H 7.579707 5.307376 5.847979 13.991612 4.714263 42 H 6.414324 3.228223 2.153102 12.899549 4.011332 43 H 3.359212 7.329322 8.687052 7.745222 5.835012 44 H 7.101387 2.103291 2.150387 11.898652 4.960477 45 H 4.108448 8.273224 9.903758 5.634089 7.126628 46 H 2.452413 5.808179 7.969697 5.652281 4.850148 47 H 5.845862 9.678890 11.457189 3.494545 8.916805 48 H 4.846290 7.696597 9.852617 3.494774 7.247784 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814345 4.491182 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834033 5.829747 20 C 4.749061 4.804223 2.442711 4.686861 6.175455 21 C 4.906465 2.533748 3.624962 6.123704 5.439586 22 C 3.914446 4.587000 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582795 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235290 6.573621 6.148193 26 C 6.172394 6.711940 8.344799 6.612015 4.731268 27 C 5.224576 5.847243 7.072582 5.375653 4.124305 28 C 7.364727 7.843498 9.450378 7.687267 5.979220 29 C 6.587302 7.114794 8.343148 6.648645 5.509907 30 C 7.548364 8.024824 9.455171 7.708295 6.310055 31 C 8.922858 9.347720 10.754841 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579913 34 H 2.767852 1.089768 2.829551 4.236449 3.133504 35 H 2.167193 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012734 1.093103 2.717557 38 H 3.223275 2.409256 2.733544 3.788217 3.750411 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607344 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931640 6.400641 5.626442 43 H 4.948403 5.464094 7.199067 5.798120 3.498729 44 H 6.490803 4.461887 5.034043 7.289016 6.983631 45 H 6.359036 6.879055 8.609547 6.922028 4.861910 46 H 4.573180 5.258336 6.231654 4.612114 3.718025 47 H 8.303659 8.740470 10.432156 8.663686 6.875381 48 H 7.050527 7.552821 8.594997 6.975267 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299015 6.832943 4.530033 4.985249 22 C 6.664057 7.300775 1.373746 8.017091 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806561 1.470228 9.274905 9.174916 25 C 4.906902 4.337293 7.253852 5.578281 5.069967 26 C 9.134336 9.162817 2.510949 10.499929 10.528426 27 C 8.129785 7.592938 2.482733 9.429862 8.963027 28 C 10.331746 10.158938 3.780363 11.689533 11.537148 29 C 9.451428 8.762193 3.762700 10.734372 10.121745 30 C 10.479807 9.985242 4.273612 11.801960 11.358468 31 C 11.825696 11.203403 5.702208 13.133293 12.566740 32 H 2.738178 3.859479 4.307831 3.970262 4.827055 33 H 4.139901 4.491908 3.634727 5.471532 5.748345 34 H 2.893780 4.122799 4.799491 4.169901 5.117262 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011416 5.347139 4.128570 3.849932 37 H 4.530115 4.637500 4.293213 5.492592 5.581312 38 H 4.023044 2.901096 4.936319 5.077997 4.221679 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699279 4.790504 7.109225 4.386674 5.355551 43 H 7.582527 8.339967 2.220425 8.924872 9.593251 44 H 5.794314 4.888782 7.956050 6.362372 5.527993 45 H 9.254828 9.552125 2.745107 10.623690 10.892628 46 H 7.371382 6.637306 2.671093 8.625689 7.994836 47 H 11.260843 11.187176 4.655543 12.627790 12.564468 48 H 9.793135 8.846778 4.630079 11.020854 10.172432 21 22 23 24 25 21 C 0.000000 22 C 6.881900 0.000000 23 C 5.063881 8.855659 0.000000 24 C 7.827619 2.538461 9.809948 0.000000 25 C 2.090980 7.665361 5.625292 7.948198 0.000000 26 C 8.869127 3.026384 11.110372 1.403718 9.062868 27 C 7.996351 3.776909 9.773107 1.403218 7.763367 28 C 9.908407 4.409871 12.216130 2.425840 9.888826 29 C 9.132432 4.958868 11.008134 2.426748 8.707919 30 C 10.032670 5.218559 12.175434 2.803578 9.731583 31 C 11.259269 6.623474 13.446254 4.232192 10.808420 32 H 4.945082 4.212170 4.845078 5.688501 6.036410 33 H 3.200938 3.826934 6.131359 4.664275 3.871316 34 H 2.646437 4.615830 5.108659 6.064873 4.137498 35 H 6.403972 4.873249 5.722727 4.902776 6.523931 36 H 6.147268 5.781242 4.315748 6.398495 6.582056 37 H 7.005554 4.632303 5.935099 5.352402 7.591964 38 H 3.674879 5.668580 5.125126 5.630431 3.138569 39 H 4.680243 7.284715 3.372950 7.430687 4.273567 40 H 5.044403 8.517358 2.162736 9.989482 6.329233 41 H 5.767359 9.439579 2.145524 9.847002 5.532915 42 H 1.081130 6.952293 5.157148 8.219128 3.150568 43 H 7.618042 1.080610 9.826925 2.948441 8.470731 44 H 3.136696 8.482500 6.216921 8.509220 1.081487 45 H 9.018245 2.729621 11.352680 2.165551 9.438707 46 H 7.395842 4.042902 8.870594 2.147512 7.057185 47 H 10.758818 5.069038 13.205101 3.408739 10.799458 48 H 9.461218 5.900690 11.162487 3.409931 8.811438 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737274 4.985716 6.842643 6.223825 7.057533 34 H 7.087434 6.531988 8.309349 7.839592 8.647167 35 H 6.243208 4.689254 7.183883 5.876896 7.031757 36 H 7.694173 6.366662 8.754327 7.608182 8.721872 37 H 6.515642 5.540853 7.612565 6.793020 7.738454 38 H 6.950309 5.295631 7.808290 6.372815 7.561283 39 H 8.816590 7.037919 9.704904 8.114788 9.397450 40 H 11.155675 10.252746 12.394143 11.584676 12.596350 41 H 11.226105 9.504232 12.161906 10.585117 11.875160 42 H 9.192551 8.547986 10.311989 9.739907 10.566386 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622549 8.174568 10.336516 8.997634 10.053748 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252963 0.000000 34 H 10.008982 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526875 1.776025 37 H 9.047405 2.476030 4.855840 4.878031 1.774296 38 H 8.729646 4.034592 2.598105 3.460080 3.490688 39 H 10.546905 4.319927 4.529529 4.581903 3.540352 40 H 13.954417 4.494531 6.149403 4.651211 6.434443 41 H 13.020487 5.807069 6.601173 6.116759 5.550741 42 H 11.839102 4.907537 3.584444 2.546365 6.838153 43 H 6.633717 5.144526 4.666044 5.396507 5.930009 44 H 11.033620 6.968096 4.765888 5.189771 7.119255 45 H 4.581221 6.840290 5.920896 7.093359 6.713321 46 H 4.596591 5.578242 4.518499 6.038766 3.823295 47 H 2.676191 8.953783 7.720526 9.141062 8.206128 48 H 2.676153 8.052311 6.726669 8.371806 6.088270 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929042 6.135530 6.056553 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410180 7.181038 4.505613 5.348155 4.682231 43 H 6.816212 5.593058 6.662761 8.345200 9.357186 44 H 7.267646 8.338406 3.663386 4.659112 7.148406 45 H 8.007989 6.736591 7.464761 9.317931 11.190502 46 H 5.532240 4.920552 4.403393 6.025991 9.500977 47 H 9.741795 8.530487 8.831864 10.759919 13.294363 48 H 7.851314 7.199948 6.471363 8.093535 11.928981 41 42 43 44 45 41 H 0.000000 42 H 6.227509 0.000000 43 H 10.484700 7.616162 0.000000 44 H 5.801606 4.167719 9.289877 0.000000 45 H 11.662311 9.219356 2.255153 10.080892 0.000000 46 H 8.488832 8.010654 4.795830 7.443663 4.298394 47 H 13.211272 11.115110 4.702438 11.253945 2.452105 48 H 10.531216 10.157204 6.345180 8.983252 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743430 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710418806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1631 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 1485 494. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001550 -0.000000997 2 9 -0.000000052 -0.000000406 -0.000000421 3 9 -0.000000386 0.000001971 -0.000000069 4 8 0.000000019 0.000000743 0.000000264 5 7 0.000000678 -0.000000298 0.000001401 6 7 -0.000000075 -0.000000361 -0.000000608 7 7 0.000000050 0.000000339 0.000001911 8 7 0.000000564 0.000000183 0.000002051 9 7 0.000000144 -0.000000520 0.000000049 10 6 0.000000045 0.000000249 0.000000045 11 6 -0.000000237 -0.000000005 -0.000000804 12 6 0.000000184 -0.000000273 0.000000679 13 6 -0.000000148 0.000000710 0.000000011 14 6 -0.000000512 0.000000702 -0.000001316 15 6 -0.000000153 -0.000000550 -0.000000842 16 6 -0.000000142 0.000000370 -0.000000177 17 6 -0.000000273 0.000001548 0.000000142 18 6 0.000000051 -0.000001019 -0.000000649 19 6 -0.000000217 0.000000775 -0.000000236 20 6 -0.000000323 0.000001984 0.000000203 21 6 0.000000699 -0.000000394 0.000001688 22 6 0.000000091 -0.000001768 -0.000001045 23 6 -0.000000295 0.000001600 -0.000000057 24 6 -0.000000046 -0.000000983 -0.000000587 25 6 0.000000616 0.000000835 0.000002568 26 6 0.000000125 -0.000001585 -0.000000676 27 6 -0.000000026 -0.000000216 -0.000000257 28 6 0.000000168 -0.000001497 -0.000000525 29 6 -0.000000042 -0.000000090 -0.000000113 30 6 0.000000066 -0.000000740 -0.000000225 31 6 0.000000073 -0.000000656 -0.000000074 32 1 -0.000000242 -0.000000318 -0.000001031 33 1 0.000000293 -0.000000676 0.000000648 34 1 0.000000263 -0.000000828 0.000000361 35 1 -0.000000464 0.000001013 -0.000001132 36 1 -0.000000582 0.000001103 -0.000001325 37 1 -0.000000597 0.000000455 -0.000001899 38 1 0.000000061 0.000000880 0.000000848 39 1 -0.000000251 0.000001859 0.000000379 40 1 -0.000000206 0.000000466 -0.000000413 41 1 -0.000000401 0.000002611 0.000000339 42 1 0.000000535 -0.000000835 0.000001630 43 1 0.000000152 -0.000002342 -0.000001043 44 1 0.000000592 0.000000924 0.000002899 45 1 0.000000176 -0.000002189 -0.000000884 46 1 -0.000000097 0.000000285 -0.000000191 47 1 0.000000199 -0.000001986 -0.000000610 48 1 -0.000000062 0.000000479 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002899 RMS 0.000000899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000051 Search for a local minimum. Step number 239 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -3.46D-11 DEPred=-1.42D-11 R= 2.44D+00 Trust test= 2.44D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-3.88013785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 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2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 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0.00979 0.00000 0.00000 0.00001 0.00001 0.00980 D103 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00348 D104 -3.13266 0.00000 0.00000 0.00001 0.00001 -3.13265 D105 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D106 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D108 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 -0.00001 -0.00001 3.13437 D112 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.748719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595308 2.560101 2 9 0 -3.572669 -1.272251 1.666719 3 9 0 -6.950208 -1.307325 -1.571067 4 8 0 -0.926173 0.488280 -1.189494 5 7 0 -2.337239 2.045235 0.855955 6 7 0 1.552295 -0.731093 0.280559 7 7 0 -2.056175 2.825216 -0.211359 8 7 0 -3.813779 3.660746 0.926637 9 7 0 8.536328 1.812228 -1.368954 10 6 0 -1.598768 -0.113592 -0.111401 11 6 0 -0.842051 -1.436833 0.230537 12 6 0 -1.565810 0.843145 1.104092 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675955 -2.318604 -1.010132 15 6 0 0.497080 -1.198521 0.876672 16 6 0 -3.964459 -0.998944 0.401765 17 6 0 -3.519976 -0.193057 -1.784362 18 6 0 2.634596 -0.650797 1.128937 19 6 0 -5.275869 -1.299030 0.071129 20 6 0 -4.827798 -0.476999 -2.166570 21 6 0 -3.386771 2.555519 1.518527 22 6 0 2.388951 -1.078355 2.411135 23 6 0 -5.685241 -1.026165 -1.225821 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971889 3.777373 -0.126813 26 6 0 5.071616 -0.109717 1.399180 27 6 0 3.974860 0.359460 -0.700553 28 6 0 6.261755 0.388683 0.895828 29 6 0 5.160096 0.859930 -1.215730 30 6 0 6.313194 0.878183 -0.418285 31 6 0 7.538588 1.392829 -0.942204 32 1 0 -1.464043 -1.965962 0.958906 33 1 0 -0.528801 1.131600 1.293853 34 1 0 -1.974405 0.369043 1.996208 35 1 0 -0.042109 -1.822175 -1.746413 36 1 0 -1.646870 -2.529401 -1.465632 37 1 0 -0.212391 -3.269225 -0.733902 38 1 0 -1.187103 1.430077 -1.201686 39 1 0 -2.826933 0.228598 -2.503492 40 1 0 -5.949626 -1.729862 0.802069 41 1 0 -5.179905 -0.279710 -3.172796 42 1 0 -3.793321 2.101923 2.411730 43 1 0 3.058313 -1.114289 3.258708 44 1 0 -3.024255 4.579916 -0.849860 45 1 0 5.054351 -0.489734 2.415192 46 1 0 3.078591 0.343240 -1.310223 47 1 0 7.153848 0.399472 1.512835 48 1 0 5.198785 1.238049 -2.231840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610431 4.273331 6.297522 0.000000 5 N 5.076688 3.631713 6.197546 2.932419 0.000000 6 N 2.562273 5.336623 8.720844 3.129014 4.813269 7 N 5.930688 4.755646 6.548149 2.773972 1.351490 8 N 7.158669 4.994027 6.384155 4.783389 2.189758 9 N 9.352237 12.859126 15.798900 9.556358 11.101306 10 C 3.861748 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673158 2.969668 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916886 4.080605 6.379936 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307639 16 C 5.231487 1.352149 3.591915 3.738332 3.481546 17 C 6.260156 3.616268 3.612973 2.746981 3.657881 18 C 2.537916 6.261434 9.979455 4.399057 5.662355 19 C 6.538941 2.333991 2.345268 4.868624 4.520576 20 C 7.406455 4.111189 2.355565 4.136317 4.658348 21 C 5.961517 3.835146 6.096330 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138961 5.874715 23 C 7.499631 3.590307 1.341039 4.994356 4.997640 24 C 3.978994 7.641532 11.139098 5.197336 6.619285 25 C 7.073822 5.392253 6.615666 4.016513 2.090195 26 C 4.702538 8.726209 12.441096 6.559901 7.734988 27 C 4.976473 8.076611 11.085715 4.927046 6.716186 28 C 6.077493 10.003443 13.546880 7.484972 8.757195 29 C 6.293999 9.440121 12.307831 6.097662 7.868092 30 C 6.766618 10.329660 13.491596 7.290763 8.821320 31 C 8.191202 11.720459 14.751661 8.516545 10.059373 32 H 2.768307 2.329922 6.077217 3.305787 4.106430 33 H 3.272563 3.896493 7.442484 2.595915 2.072904 34 H 3.416611 2.314488 6.347777 3.355846 2.059477 35 H 4.387103 4.941330 6.929477 2.535731 5.195846 36 H 4.784280 3.885968 5.443342 3.114813 5.176261 37 H 3.821646 4.587194 7.067395 3.851739 5.940212 38 H 5.206646 4.606652 6.390867 0.977350 2.436211 39 H 6.469808 4.494366 4.497763 2.325277 3.850436 40 H 6.940890 2.570399 2.609880 5.841366 5.225285 41 H 8.361935 5.195118 2.599135 4.755789 5.451326 42 H 5.870000 3.462482 6.119769 4.877827 2.131624 43 H 2.446471 6.821239 11.114607 6.183111 6.698344 44 H 8.006806 6.393886 7.112865 4.610725 3.131518 45 H 4.433281 8.694712 12.675494 7.051024 7.968243 46 H 4.908832 7.463996 10.167064 4.009207 6.076210 47 H 6.775795 10.857094 14.537812 8.520400 9.655090 48 H 7.117698 9.921632 12.430349 6.258095 8.183990 6 7 8 9 10 6 N 0.000000 7 N 5.090223 0.000000 8 N 6.964224 2.254399 0.000000 9 N 7.613547 10.703612 12.696925 0.000000 10 C 3.234832 2.975871 4.497713 10.392805 0.000000 11 C 2.496691 4.453587 5.941467 10.053296 1.562212 12 C 3.588734 2.428883 3.608840 10.445491 1.547209 13 C 4.674937 3.425757 4.407559 11.835109 1.535057 14 C 3.025091 5.385344 7.024930 10.102410 2.553699 15 C 1.298968 4.888086 6.496036 8.873385 2.558503 16 C 5.524583 4.317600 4.691578 12.934753 2.577534 17 C 5.502846 3.705000 4.720978 12.228991 2.548756 18 C 1.377523 5.990192 7.759631 6.865595 4.443917 19 C 6.854943 5.239812 5.241085 14.231323 3.867771 20 C 6.838025 4.733853 5.264702 13.582217 3.844791 21 C 6.060426 2.199029 1.324461 12.290254 3.602468 22 C 2.315154 6.471050 7.945858 7.773982 4.816207 23 C 7.398525 5.388171 5.486581 14.502758 4.332896 24 C 2.454675 6.708610 8.609462 5.395591 5.555431 25 C 6.400036 1.323738 1.353564 11.740689 4.126174 26 C 3.744735 7.874838 9.663846 4.833288 6.839290 27 C 2.832086 6.533961 8.614472 4.833662 5.624607 28 C 4.879700 8.737878 10.593570 3.511325 7.940693 29 C 4.217400 7.546237 9.641823 3.511309 6.917336 30 C 5.073885 8.595353 10.588061 2.592014 7.979783 31 C 6.468531 9.728584 11.726562 1.163399 9.297893 32 H 3.329167 4.967446 6.097716 10.940799 2.143590 33 H 2.971086 2.732557 4.162031 9.472612 2.161034 34 H 4.073250 3.303456 3.919513 11.130257 2.194551 35 H 2.800214 5.292552 7.171688 9.324213 2.831203 36 H 4.064204 5.514767 6.981143 11.070530 2.769907 37 H 3.253516 6.388646 7.984477 10.137285 3.502508 38 H 3.791043 1.918971 4.050317 9.732376 1.934194 39 H 5.277271 3.548291 4.951695 11.529040 2.710643 40 H 7.586062 6.077395 5.799656 15.069924 4.730404 41 H 7.579705 5.307387 5.847977 13.991608 4.714264 42 H 6.414318 3.228223 2.153102 12.899525 4.011329 43 H 3.359212 7.329329 8.687069 7.745219 5.835018 44 H 7.101371 2.103291 2.150387 11.898599 4.960480 45 H 4.108443 8.273285 9.903838 5.634089 7.126650 46 H 2.452418 5.808057 7.969576 5.652281 4.850108 47 H 5.845860 9.678926 11.457241 3.494545 8.916819 48 H 4.846294 7.696486 9.852500 3.494774 7.247753 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438822 4.406865 2.451882 4.834032 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439586 22 C 3.914446 4.587010 6.197632 4.757829 2.438891 23 C 5.074063 5.088470 2.797945 5.177825 6.532326 24 C 4.942240 5.582789 7.052454 5.333108 3.584987 25 C 5.643745 3.478775 4.235298 6.573622 6.148191 26 C 6.172392 6.711963 8.344807 6.612000 4.731267 27 C 5.224580 5.847198 7.072566 5.375681 4.124306 28 C 7.364725 7.843513 9.450383 7.687256 5.979219 29 C 6.587305 7.114751 8.343132 6.648672 5.509908 30 C 7.548364 8.024809 9.455165 7.708303 6.310055 31 C 8.922859 9.347703 10.754835 9.014325 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579910 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703355 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733547 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147799 5.092094 3.427727 5.607343 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873368 3.931633 6.400638 5.626444 43 H 4.948404 5.464105 7.199071 5.798115 3.498729 44 H 6.490804 4.461888 5.034053 7.289017 6.983628 45 H 6.359030 6.879105 8.609563 6.921995 4.861907 46 H 4.573186 5.258258 6.231625 4.612167 3.718028 47 H 8.303656 8.740501 10.432166 8.663666 6.875379 48 H 7.050532 7.552757 8.594972 6.975308 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299011 6.832943 4.530033 4.985245 22 C 6.664060 7.300778 1.373746 8.017094 8.567291 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274903 9.174914 25 C 4.906913 4.337302 7.253846 5.578294 5.069979 26 C 9.134343 9.162824 2.510949 10.499935 10.528431 27 C 8.129770 7.592924 2.482733 9.429850 8.963016 28 C 10.331751 10.158942 3.780362 11.689537 11.537152 29 C 9.451414 8.762179 3.762700 10.734360 10.121734 30 C 10.479802 9.985237 4.273612 11.801956 11.358465 31 C 11.825689 11.203397 5.702207 13.133288 12.566735 32 H 2.738177 3.859478 4.307831 3.970260 4.827055 33 H 4.139902 4.491910 3.634724 5.471532 5.748346 34 H 2.893779 4.122797 4.799493 4.169899 5.117260 35 H 4.547220 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011414 5.347139 4.128568 3.849931 37 H 4.530113 4.637499 4.293212 5.492591 5.581312 38 H 4.023047 2.901099 4.936317 5.078000 4.221682 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699274 4.790495 7.109229 4.386667 5.355540 43 H 7.582531 8.339972 2.220425 8.924875 9.593254 44 H 5.794327 4.888794 7.956041 6.362388 5.528009 45 H 9.254843 9.552139 2.745106 10.623702 10.892638 46 H 7.371358 6.637282 2.671093 8.625670 7.994817 47 H 11.260853 11.187186 4.655543 12.627798 12.564476 48 H 9.793113 8.846757 4.630079 11.020836 10.172415 21 22 23 24 25 21 C 0.000000 22 C 6.881915 0.000000 23 C 5.063879 8.855662 0.000000 24 C 7.827611 2.538461 9.809946 0.000000 25 C 2.090980 7.665369 5.625306 7.948182 0.000000 26 C 8.869162 3.026385 11.110377 1.403718 9.062897 27 C 7.996287 3.776907 9.773096 1.403218 7.763288 28 C 9.908430 4.409872 12.216133 2.425840 9.888842 29 C 9.132367 4.958865 11.008124 2.426748 8.707836 30 C 10.032648 5.218557 12.175430 2.803577 9.731548 31 C 11.259241 6.623473 13.446249 4.232192 10.808379 32 H 4.945083 4.212170 4.845076 5.688502 6.036413 33 H 3.200940 3.826944 6.131360 4.664266 3.871316 34 H 2.646438 4.615843 5.108657 6.064870 4.137499 35 H 6.403969 4.873246 5.722726 4.902779 6.523930 36 H 6.147266 5.781237 4.315746 6.398497 6.582060 37 H 7.005553 4.632294 5.935098 5.352407 7.591965 38 H 3.674877 5.668586 5.125129 5.630423 3.138569 39 H 4.680237 7.284719 3.372950 7.430685 4.273572 40 H 5.044406 8.517360 2.162736 9.989480 6.329248 41 H 5.767354 9.439581 2.145524 9.847001 5.532926 42 H 1.081130 6.952312 5.157138 8.219124 3.150568 43 H 7.618060 1.080610 9.826928 2.948439 8.470741 44 H 3.136696 8.482506 6.216939 8.509200 1.081487 45 H 9.018321 2.729624 11.352690 2.165551 9.438778 46 H 7.395736 4.042899 8.870577 2.147512 7.057056 47 H 10.758867 5.069039 13.205108 3.408739 10.799501 48 H 9.461118 5.900688 11.162471 3.409931 8.811313 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522893 8.394714 33 H 5.737302 4.985662 6.842661 6.223775 7.057516 34 H 7.087458 6.531950 8.309366 7.839555 8.647156 35 H 6.243192 4.689285 7.183873 5.876925 7.031766 36 H 7.694159 6.366688 8.754317 7.608207 8.721880 37 H 6.515617 5.540897 7.612548 6.793063 7.738467 38 H 6.950326 5.295585 7.808300 6.372770 7.561267 39 H 8.816597 7.037905 9.704909 8.114773 9.397445 40 H 11.155679 10.252735 12.394146 11.584665 12.596345 41 H 11.226110 9.504222 12.161909 10.585108 11.875157 42 H 9.192590 8.547931 10.312017 9.739851 10.566369 43 H 2.918972 4.322933 4.254899 5.323122 5.299478 44 H 9.622576 8.174482 10.336529 8.997542 10.053708 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375617 3.252961 0.000000 34 H 10.008968 2.605516 1.778922 0.000000 35 H 8.273449 3.059628 4.266717 4.747886 0.000000 36 H 10.001525 2.495851 4.718873 4.526875 1.776026 37 H 9.047420 2.476030 4.855838 4.878031 1.774296 38 H 8.729628 4.034592 2.598108 3.460081 3.490685 39 H 10.546899 4.319926 4.529531 4.581902 3.540351 40 H 13.954412 4.494530 6.149403 4.651210 6.434442 41 H 13.020483 5.807068 6.601175 6.116757 5.550740 42 H 11.839081 4.907537 3.584447 2.546367 6.838150 43 H 6.633714 5.144525 4.666055 5.396521 5.930005 44 H 11.033572 6.968099 4.765887 5.189772 7.119254 45 H 4.581221 6.840283 5.920956 7.093410 6.713289 46 H 4.596591 5.578250 4.518407 6.038702 3.823356 47 H 2.676191 8.953779 7.720561 9.141093 8.206108 48 H 2.676153 8.052318 6.726596 8.371752 6.088315 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174313 4.711905 2.413979 0.000000 40 H 4.929040 6.135528 6.056556 4.951112 0.000000 41 H 4.523036 6.289801 4.769812 2.498563 4.300578 42 H 6.410175 7.181036 4.505610 5.348145 4.682226 43 H 6.816208 5.593049 6.662768 8.345204 9.357189 44 H 7.267651 8.338407 3.663386 4.659120 7.148424 45 H 8.007959 6.736537 7.464799 9.317945 11.190513 46 H 5.532287 4.920631 4.403310 6.025964 9.500959 47 H 9.741776 8.530454 8.831887 10.759929 13.294370 48 H 7.851354 7.200012 6.471295 8.093512 11.928964 41 42 43 44 45 41 H 0.000000 42 H 6.227497 0.000000 43 H 10.484704 7.616186 0.000000 44 H 5.801622 4.167719 9.289884 0.000000 45 H 11.662320 9.219435 2.255162 10.080962 0.000000 46 H 8.488816 8.010559 4.795824 7.443526 4.298394 47 H 13.211279 11.115163 4.702441 11.253987 2.452106 48 H 10.531201 10.157115 6.345174 8.983114 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710972363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000001 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 979. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 979. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1655 988. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000039 -0.000001609 -0.000001121 2 9 -0.000000023 -0.000000386 -0.000000385 3 9 -0.000000386 0.000001982 -0.000000062 4 8 -0.000000176 0.000000914 0.000000371 5 7 0.000000075 0.000000068 0.000001287 6 7 -0.000000124 -0.000000441 -0.000000689 7 7 0.000000792 0.000000547 0.000001605 8 7 0.000000739 -0.000000071 0.000002855 9 7 0.000000086 -0.000000572 0.000000067 10 6 -0.000000148 0.000000385 0.000000043 11 6 -0.000000190 0.000000003 -0.000000783 12 6 0.000000282 -0.000000509 0.000000476 13 6 -0.000000121 0.000000810 0.000000007 14 6 -0.000000455 0.000000656 -0.000001313 15 6 -0.000000065 -0.000000612 -0.000000754 16 6 -0.000000123 0.000000402 -0.000000248 17 6 -0.000000205 0.000001585 0.000000265 18 6 -0.000000049 -0.000001093 -0.000000788 19 6 -0.000000208 0.000000783 -0.000000249 20 6 -0.000000326 0.000001985 0.000000157 21 6 0.000000369 -0.000000276 0.000001837 22 6 0.000000056 -0.000001719 -0.000000818 23 6 -0.000000320 0.000001562 -0.000000025 24 6 0.000000107 -0.000000927 -0.000000522 25 6 0.000000491 0.000000192 0.000002237 26 6 0.000000098 -0.000001587 -0.000000663 27 6 -0.000000049 -0.000000220 -0.000000309 28 6 0.000000106 -0.000001472 -0.000000488 29 6 0.000000008 -0.000000126 -0.000000145 30 6 0.000000075 -0.000000745 -0.000000251 31 6 0.000000142 -0.000000600 -0.000000085 32 1 -0.000000194 -0.000000321 -0.000001027 33 1 0.000000300 -0.000000632 0.000000626 34 1 0.000000243 -0.000000837 0.000000354 35 1 -0.000000512 0.000000992 -0.000001062 36 1 -0.000000551 0.000001079 -0.000001338 37 1 -0.000000611 0.000000448 -0.000001914 38 1 0.000000093 0.000000856 0.000000917 39 1 -0.000000247 0.000001878 0.000000356 40 1 -0.000000193 0.000000467 -0.000000416 41 1 -0.000000398 0.000002617 0.000000322 42 1 0.000000602 -0.000000733 0.000001443 43 1 0.000000163 -0.000002324 -0.000001011 44 1 0.000000614 0.000000989 0.000002840 45 1 0.000000154 -0.000002132 -0.000000885 46 1 -0.000000111 0.000000253 -0.000000205 47 1 0.000000216 -0.000001960 -0.000000592 48 1 -0.000000064 0.000000453 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002855 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000058 Search for a local minimum. Step number 240 out of a maximum of 288 All quantities 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= 2.73D-12 DEPred=-1.75D-11 R=-1.56D-01 Trust test=-1.56D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-4.77526551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 -0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00001 0.00001 3.12069 D3 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D4 3.13416 -0.00000 0.00000 0.00001 0.00001 3.13417 D5 -2.80321 0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 -0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 -0.00000 0.00000 -0.00000 -0.00000 3.11056 D9 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 0.00000 0.00000 0.00001 0.00001 -0.98616 D11 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-0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.075486D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595298 2.560094 2 9 0 -3.572667 -1.272264 1.666708 3 9 0 -6.950206 -1.307315 -1.571078 4 8 0 -0.926176 0.488299 -1.189487 5 7 0 -2.337250 2.045227 0.855977 6 7 0 1.552300 -0.731095 0.280550 7 7 0 -2.056196 2.825216 -0.211334 8 7 0 -3.813794 3.660732 0.926681 9 7 0 8.536344 1.812192 -1.368964 10 6 0 -1.598769 -0.113587 -0.111400 11 6 0 -0.842048 -1.436829 0.230525 12 6 0 -1.565814 0.843139 1.104101 13 6 0 -3.049143 -0.441380 -0.492669 14 6 0 -0.675950 -2.318588 -1.010152 15 6 0 0.497083 -1.198520 0.876662 16 6 0 -3.964458 -0.998947 0.401756 17 6 0 -3.519976 -0.193040 -1.784363 18 6 0 2.634597 -0.650793 1.128932 19 6 0 -5.275867 -1.299032 0.071118 20 6 0 -4.827797 -0.476981 -2.166573 21 6 0 -3.386778 2.555503 1.518561 22 6 0 2.388947 -1.078344 2.411132 23 6 0 -5.685239 -1.026156 -1.225830 24 6 0 3.909278 -0.131163 0.612458 25 6 0 -2.971915 3.777367 -0.126776 26 6 0 5.071598 -0.109640 1.399206 27 6 0 3.974888 0.359377 -0.700587 28 6 0 6.261740 0.388751 0.895853 29 6 0 5.160127 0.859837 -1.215766 30 6 0 6.313204 0.878165 -0.418291 31 6 0 7.538601 1.392801 -0.942212 32 1 0 -1.464038 -1.965966 0.958889 33 1 0 -0.528806 1.131598 1.293862 34 1 0 -1.974404 0.369028 1.996214 35 1 0 -0.042104 -1.822152 -1.746428 36 1 0 -1.646864 -2.529384 -1.465654 37 1 0 -0.212384 -3.269211 -0.733930 38 1 0 -1.187111 1.430094 -1.201670 39 1 0 -2.826934 0.228623 -2.503489 40 1 0 -5.949624 -1.729872 0.802054 41 1 0 -5.179904 -0.279683 -3.172799 42 1 0 -3.793318 2.101900 2.411764 43 1 0 3.058307 -1.114279 3.258707 44 1 0 -3.024289 4.579914 -0.849818 45 1 0 5.054313 -0.489586 2.415244 46 1 0 3.078634 0.343099 -1.310278 47 1 0 7.153816 0.399599 1.512883 48 1 0 5.198835 1.237891 -2.231899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439091 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076671 3.631706 6.197540 2.932418 0.000000 6 N 2.562273 5.336627 8.720846 3.129021 4.813281 7 N 5.930674 4.755636 6.548134 2.773970 1.351490 8 N 7.158648 4.994019 6.384150 4.783392 2.189757 9 N 9.352238 12.859135 15.798905 9.556369 11.101339 10 C 3.861740 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089658 6.369626 2.393665 3.840773 12 C 3.673141 2.969667 6.385352 2.407404 1.449722 13 C 5.018738 2.372205 4.138974 2.420092 2.916994 14 C 3.916893 4.080607 6.379937 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023243 4.307640 16 C 5.231482 1.352149 3.591915 3.738331 3.481540 17 C 6.260150 3.616268 3.612973 2.746980 3.657878 18 C 2.537916 6.261435 9.979455 4.399057 5.662358 19 C 6.538937 2.333992 2.345268 4.868623 4.520569 20 C 7.406450 4.111189 2.355565 4.136316 4.658344 21 C 5.961494 3.835141 6.096331 4.202549 1.341979 22 C 1.712089 6.011041 10.155304 5.138956 5.874703 23 C 7.499627 3.590308 1.341039 4.994355 4.997635 24 C 3.978994 7.641535 11.139100 5.197341 6.619296 25 C 7.073805 5.392241 6.615648 4.016512 2.090194 26 C 4.702538 8.726201 12.441092 6.559890 7.734958 27 C 4.976474 8.076629 11.085724 4.927075 6.716254 28 C 6.077493 10.003437 13.546878 7.484964 8.757176 29 C 6.294000 9.440138 12.307841 6.097689 7.868159 30 C 6.766619 10.329667 13.491600 7.290772 8.821346 31 C 8.191203 11.720466 14.751665 8.516556 10.059402 32 H 2.768308 2.329924 6.077219 3.305788 4.106429 33 H 3.272547 3.896493 7.442483 2.595912 2.072904 34 H 3.416591 2.314489 6.347779 3.355845 2.059476 35 H 4.387108 4.941331 6.929478 2.535734 5.195847 36 H 4.784287 3.885970 5.443344 3.114815 5.176260 37 H 3.821660 4.587196 7.067396 3.851742 5.940212 38 H 5.206636 4.606649 6.390863 0.977350 2.436210 39 H 6.469802 4.494366 4.497763 2.325277 3.850435 40 H 6.940887 2.570400 2.609880 5.841365 5.225278 41 H 8.361931 5.195118 2.599135 4.755788 5.451323 42 H 5.869974 3.462481 6.119781 4.877830 2.131624 43 H 2.446470 6.821235 11.114604 6.183106 6.698330 44 H 8.006791 6.393873 7.112841 4.610724 3.131517 45 H 4.433280 8.694693 12.675485 7.051000 7.968174 46 H 4.908833 7.464024 10.167080 4.009261 6.076323 47 H 6.775794 10.857083 14.537806 8.520384 9.655048 48 H 7.117699 9.921657 12.430364 6.258136 8.184091 6 7 8 9 10 6 N 0.000000 7 N 5.090240 0.000000 8 N 6.964236 2.254400 0.000000 9 N 7.613546 10.703655 12.696968 0.000000 10 C 3.234837 2.975868 4.497714 10.392815 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588743 2.428883 3.608839 10.445511 1.547208 13 C 4.674941 3.425747 4.407558 11.835117 1.535057 14 C 3.025086 5.385343 7.024931 10.102399 2.553700 15 C 1.298968 4.888090 6.496036 8.873385 2.558504 16 C 5.524586 4.317589 4.691572 12.934760 2.577534 17 C 5.502850 3.704989 4.720979 12.228997 2.548756 18 C 1.377523 5.990200 7.759633 6.865595 4.443917 19 C 6.854946 5.239798 5.241078 14.231330 3.867771 20 C 6.838028 4.733840 5.264702 13.582223 3.844791 21 C 6.060436 2.199030 1.324460 12.290287 3.602470 22 C 2.315154 6.471043 7.945843 7.773983 4.816202 23 C 7.398528 5.388156 5.486577 14.502764 4.332895 24 C 2.454675 6.708628 8.609474 5.395591 5.555435 25 C 6.400052 1.323738 1.353565 11.740740 4.126171 26 C 3.744737 7.874812 9.663808 4.833288 6.839279 27 C 2.832083 6.534042 8.614552 4.833662 5.624632 28 C 4.879701 8.737865 10.593545 3.511325 7.940686 29 C 4.217398 7.546318 9.641906 3.511309 6.917359 30 C 5.073885 8.595388 10.588093 2.592014 7.979791 31 C 6.468531 9.728624 11.726600 1.163399 9.297902 32 H 3.329166 4.967444 6.097714 10.940797 2.143591 33 H 2.971098 2.732559 4.162029 9.472634 2.161034 34 H 4.073255 3.303456 3.919512 11.130273 2.194551 35 H 2.800209 5.292552 7.171692 9.324200 2.831204 36 H 4.064200 5.514763 6.981145 11.070518 2.769908 37 H 3.253508 6.388645 7.984478 10.137267 3.502509 38 H 3.791054 1.918968 4.050319 9.732398 1.934193 39 H 5.277274 3.548281 4.951699 11.529047 2.710643 40 H 7.586065 6.077381 5.799647 15.069931 4.730403 41 H 7.579707 5.307374 5.847978 13.991613 4.714263 42 H 6.414325 3.228223 2.153102 12.899551 4.011332 43 H 3.359212 7.329321 8.687051 7.745222 5.835012 44 H 7.101389 2.103291 2.150387 11.898658 4.960476 45 H 4.108448 8.273220 9.903751 5.634089 7.126627 46 H 2.452412 5.808189 7.969708 5.652281 4.850151 47 H 5.845862 9.678888 11.457185 3.494545 8.916804 48 H 4.846290 7.696607 9.852627 3.494774 7.247787 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069812 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814345 4.491182 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834034 5.829748 20 C 4.749062 4.804223 2.442711 4.686861 6.175455 21 C 4.906466 2.533748 3.624962 6.123704 5.439586 22 C 3.914446 4.586999 6.197628 4.757834 2.438891 23 C 5.074064 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582795 7.052457 5.333105 3.584987 25 C 5.643744 3.478774 4.235289 6.573620 6.148194 26 C 6.172394 6.711938 8.344799 6.612017 4.731268 27 C 5.224576 5.847247 7.072584 5.375650 4.124304 28 C 7.364727 7.843496 9.450378 7.687267 5.979220 29 C 6.587301 7.114797 8.343150 6.648643 5.509907 30 C 7.548364 8.024825 9.455171 7.708294 6.310055 31 C 8.922858 9.347721 10.754842 9.014315 7.720507 32 H 1.094245 2.814697 2.635135 2.150012 2.107541 33 H 2.797432 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829551 4.236449 3.133504 35 H 2.167193 4.189389 3.538463 1.091014 2.749590 36 H 2.172195 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012734 1.093103 2.717557 38 H 3.223275 2.409255 2.733544 3.788217 3.750412 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147801 5.092093 3.427727 5.607345 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931641 6.400642 5.626442 43 H 4.948403 5.464093 7.199066 5.798120 3.498729 44 H 6.490803 4.461887 5.034042 7.289016 6.983631 45 H 6.359036 6.879050 8.609546 6.922031 4.861910 46 H 4.573179 5.258342 6.231656 4.612110 3.718025 47 H 8.303659 8.740468 10.432155 8.663688 6.875381 48 H 7.050527 7.552827 8.594999 6.975264 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299016 6.832942 4.530032 4.985249 22 C 6.664057 7.300775 1.373746 8.017091 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806561 1.470228 9.274905 9.174916 25 C 4.906900 4.337291 7.253853 5.578278 5.069966 26 C 9.134336 9.162817 2.510949 10.499929 10.528425 27 C 8.129786 7.592939 2.482733 9.429863 8.963028 28 C 10.331746 10.158937 3.780363 11.689533 11.537148 29 C 9.451430 8.762194 3.762700 10.734373 10.121746 30 C 10.479808 9.985242 4.273612 11.801961 11.358469 31 C 11.825696 11.203403 5.702208 13.133294 12.566740 32 H 2.738179 3.859479 4.307831 3.970262 4.827056 33 H 4.139902 4.491908 3.634727 5.471532 5.748345 34 H 2.893780 4.122799 4.799490 4.169902 5.117263 35 H 4.547222 3.840708 4.099331 5.565016 4.988874 36 H 3.346745 3.011416 5.347139 4.128571 3.849932 37 H 4.530115 4.637500 4.293213 5.492592 5.581313 38 H 4.023044 2.901095 4.936320 5.077997 4.221679 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699280 4.790506 7.109224 4.386675 5.355553 43 H 7.582526 8.339967 2.220426 8.924871 9.593251 44 H 5.794312 4.888780 7.956051 6.362369 5.527990 45 H 9.254827 9.552124 2.745107 10.623689 10.892627 46 H 7.371384 6.637308 2.671093 8.625691 7.994838 47 H 11.260842 11.187176 4.655543 12.627790 12.564468 48 H 9.793137 8.846780 4.630079 11.020855 10.172433 21 22 23 24 25 21 C 0.000000 22 C 6.881898 0.000000 23 C 5.063881 8.855659 0.000000 24 C 7.827619 2.538461 9.809948 0.000000 25 C 2.090980 7.665360 5.625290 7.948200 0.000000 26 C 8.869124 3.026383 11.110372 1.403718 9.062866 27 C 7.996356 3.776909 9.773108 1.403218 7.763374 28 C 9.908404 4.409871 12.216130 2.425840 9.888826 29 C 9.132437 4.958868 11.008136 2.426748 8.707927 30 C 10.032672 5.218559 12.175434 2.803578 9.731587 31 C 11.259271 6.623474 13.446254 4.232193 10.808424 32 H 4.945082 4.212170 4.845078 5.688501 6.036409 33 H 3.200937 3.826933 6.131359 4.664275 3.871316 34 H 2.646437 4.615829 5.108660 6.064873 4.137498 35 H 6.403972 4.873250 5.722727 4.902775 6.523931 36 H 6.147269 5.781242 4.315748 6.398494 6.582056 37 H 7.005554 4.632304 5.935099 5.352402 7.591964 38 H 3.674879 5.668579 5.125125 5.630432 3.138569 39 H 4.680243 7.284715 3.372950 7.430687 4.273566 40 H 5.044403 8.517358 2.162736 9.989482 6.329231 41 H 5.767359 9.439578 2.145524 9.847002 5.532913 42 H 1.081130 6.952291 5.157149 8.219127 3.150568 43 H 7.618040 1.080610 9.826925 2.948441 8.470731 44 H 3.136696 8.482500 6.216918 8.509222 1.081487 45 H 9.018238 2.729621 11.352679 2.165551 9.438702 46 H 7.395851 4.042902 8.870596 2.147512 7.057196 47 H 10.758814 5.069038 13.205101 3.408739 10.799455 48 H 9.461226 5.900690 11.162489 3.409931 8.811449 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737272 4.985720 6.842642 6.223829 7.057534 34 H 7.087432 6.531990 8.309347 7.839594 8.647167 35 H 6.243209 4.689251 7.183884 5.876893 7.031757 36 H 7.694174 6.366660 8.754328 7.608179 8.721872 37 H 6.515645 5.540849 7.612566 6.793017 7.738453 38 H 6.950308 5.295635 7.808289 6.372819 7.561285 39 H 8.816589 7.037921 9.704904 8.114789 9.397450 40 H 11.155674 10.252747 12.394143 11.584678 12.596350 41 H 11.226105 9.504233 12.161905 10.585118 11.875161 42 H 9.192547 8.547990 10.311986 9.739911 10.566387 43 H 2.918970 4.322938 4.254899 5.323127 5.299481 44 H 9.622548 8.174576 10.336516 8.997642 10.053753 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375638 3.252963 0.000000 34 H 10.008982 2.605515 1.778923 0.000000 35 H 8.273438 3.059628 4.266718 4.747886 0.000000 36 H 10.001515 2.495852 4.718874 4.526875 1.776025 37 H 9.047404 2.476030 4.855840 4.878031 1.774296 38 H 8.729648 4.034592 2.598104 3.460080 3.490688 39 H 10.546905 4.319927 4.529528 4.581904 3.540352 40 H 13.954417 4.494532 6.149403 4.651212 6.434444 41 H 13.020487 5.807069 6.601173 6.116759 5.550741 42 H 11.839104 4.907537 3.584443 2.546365 6.838154 43 H 6.633717 5.144526 4.666043 5.396505 5.930010 44 H 11.033625 6.968096 4.765888 5.189771 7.119255 45 H 4.581221 6.840291 5.920891 7.093354 6.713324 46 H 4.596591 5.578241 4.518506 6.038771 3.823290 47 H 2.676191 8.953783 7.720523 9.141058 8.206129 48 H 2.676153 8.052311 6.726675 8.371811 6.088266 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174314 4.711905 2.413976 0.000000 40 H 4.929042 6.135530 6.056552 4.951112 0.000000 41 H 4.523037 6.289802 4.769809 2.498563 4.300578 42 H 6.410181 7.181038 4.505613 5.348156 4.682232 43 H 6.816213 5.593059 6.662760 8.345199 9.357186 44 H 7.267646 8.338406 3.663385 4.659110 7.148403 45 H 8.007992 6.736596 7.464758 9.317930 11.190501 46 H 5.532236 4.920545 4.403400 6.025993 9.500979 47 H 9.741797 8.530489 8.831862 10.759918 13.294362 48 H 7.851311 7.199942 6.471369 8.093537 11.928982 41 42 43 44 45 41 H 0.000000 42 H 6.227511 0.000000 43 H 10.484700 7.616160 0.000000 44 H 5.801603 4.167719 9.289876 0.000000 45 H 11.662310 9.219349 2.255152 10.080887 0.000000 46 H 8.488833 8.010662 4.795830 7.443676 4.298394 47 H 13.211271 11.115105 4.702438 11.253943 2.452105 48 H 10.531217 10.157211 6.345181 8.983265 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743430 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710460958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000001 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2612 2126. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000025 -0.000001548 -0.000000982 2 9 -0.000000047 -0.000000404 -0.000000441 3 9 -0.000000394 0.000001967 -0.000000073 4 8 0.000000061 0.000000721 0.000000247 5 7 0.000000740 -0.000000339 0.000001435 6 7 -0.000000078 -0.000000359 -0.000000601 7 7 -0.000000038 0.000000327 0.000001952 8 7 0.000000563 0.000000215 0.000001968 9 7 0.000000146 -0.000000517 0.000000049 10 6 0.000000064 0.000000229 0.000000037 11 6 -0.000000248 -0.000000001 -0.000000803 12 6 0.000000175 -0.000000256 0.000000707 13 6 -0.000000165 0.000000688 0.000000019 14 6 -0.000000520 0.000000712 -0.000001316 15 6 -0.000000156 -0.000000532 -0.000000853 16 6 -0.000000130 0.000000371 -0.000000164 17 6 -0.000000272 0.000001539 0.000000134 18 6 0.000000056 -0.000001007 -0.000000644 19 6 -0.000000213 0.000000773 -0.000000231 20 6 -0.000000319 0.000001987 0.000000204 21 6 0.000000729 -0.000000417 0.000001662 22 6 0.000000091 -0.000001775 -0.000001060 23 6 -0.000000296 0.000001604 -0.000000059 24 6 -0.000000055 -0.000000988 -0.000000596 25 6 0.000000619 0.000000914 0.000002589 26 6 0.000000130 -0.000001584 -0.000000678 27 6 -0.000000025 -0.000000216 -0.000000253 28 6 0.000000173 -0.000001500 -0.000000526 29 6 -0.000000049 -0.000000087 -0.000000111 30 6 0.000000063 -0.000000742 -0.000000219 31 6 0.000000075 -0.000000658 -0.000000077 32 1 -0.000000251 -0.000000318 -0.000001029 33 1 0.000000294 -0.000000683 0.000000652 34 1 0.000000264 -0.000000827 0.000000362 35 1 -0.000000460 0.000001015 -0.000001139 36 1 -0.000000585 0.000001106 -0.000001323 37 1 -0.000000595 0.000000456 -0.000001897 38 1 0.000000057 0.000000889 0.000000832 39 1 -0.000000255 0.000001854 0.000000384 40 1 -0.000000208 0.000000465 -0.000000412 41 1 -0.000000403 0.000002611 0.000000338 42 1 0.000000529 -0.000000845 0.000001647 43 1 0.000000153 -0.000002344 -0.000001043 44 1 0.000000590 0.000000916 0.000002907 45 1 0.000000177 -0.000002195 -0.000000883 46 1 -0.000000095 0.000000288 -0.000000189 47 1 0.000000198 -0.000001988 -0.000000612 48 1 -0.000000061 0.000000481 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002907 RMS 0.000000900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000064 Search for a local minimum. Step number 241 out of a maximum of 288 All quantities 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= 3.27D-11 DEPred=-2.08D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-5.88770387D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 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 0.000330 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.525456D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595309 2.560101 2 9 0 -3.572669 -1.272250 1.666720 3 9 0 -6.950208 -1.307326 -1.571065 4 8 0 -0.926173 0.488278 -1.189495 5 7 0 -2.337238 2.045236 0.855953 6 7 0 1.552295 -0.731093 0.280560 7 7 0 -2.056173 2.825216 -0.211361 8 7 0 -3.813777 3.660747 0.926632 9 7 0 8.536327 1.812231 -1.368953 10 6 0 -1.598768 -0.113593 -0.111401 11 6 0 -0.842051 -1.436833 0.230538 12 6 0 -1.565810 0.843146 1.104091 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675956 -2.318605 -1.010130 15 6 0 0.497080 -1.198521 0.876673 16 6 0 -3.964459 -0.998944 0.401765 17 6 0 -3.519976 -0.193059 -1.784362 18 6 0 2.634596 -0.650797 1.128938 19 6 0 -5.275869 -1.299030 0.071130 20 6 0 -4.827798 -0.477001 -2.166569 21 6 0 -3.386770 2.555521 1.518524 22 6 0 2.388951 -1.078356 2.411135 23 6 0 -5.685241 -1.026166 -1.225820 24 6 0 3.909274 -0.131162 0.612462 25 6 0 -2.971886 3.777374 -0.126816 26 6 0 5.071618 -0.109724 1.399177 27 6 0 3.974857 0.359468 -0.700550 28 6 0 6.261756 0.388677 0.895826 29 6 0 5.160093 0.859939 -1.215727 30 6 0 6.313193 0.878185 -0.418284 31 6 0 7.538587 1.392832 -0.942203 32 1 0 -1.464043 -1.965961 0.958908 33 1 0 -0.528801 1.131600 1.293852 34 1 0 -1.974406 0.369045 1.996207 35 1 0 -0.042109 -1.822178 -1.746411 36 1 0 -1.646871 -2.529403 -1.465630 37 1 0 -0.212392 -3.269227 -0.733899 38 1 0 -1.187102 1.430075 -1.201688 39 1 0 -2.826933 0.228595 -2.503492 40 1 0 -5.949626 -1.729861 0.802070 41 1 0 -5.179905 -0.279713 -3.172796 42 1 0 -3.793321 2.101925 2.411726 43 1 0 3.058314 -1.114290 3.258708 44 1 0 -3.024251 4.579916 -0.849864 45 1 0 5.054354 -0.489749 2.415187 46 1 0 3.078586 0.343254 -1.310217 47 1 0 7.153851 0.399459 1.512831 48 1 0 5.198780 1.238065 -2.231834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439097 0.000000 3 F 8.755116 4.678916 0.000000 4 O 4.610432 4.273331 6.297523 0.000000 5 N 5.076690 3.631714 6.197546 2.932419 0.000000 6 N 2.562273 5.336622 8.720843 3.129014 4.813268 7 N 5.930689 4.755647 6.548151 2.773973 1.351490 8 N 7.158671 4.994029 6.384156 4.783389 2.189758 9 N 9.352237 12.859125 15.798900 9.556357 11.101302 10 C 3.861749 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089656 6.369625 2.393664 3.840773 12 C 3.673160 2.969668 6.385353 2.407406 1.449722 13 C 5.018745 2.372205 4.138974 2.420093 2.916998 14 C 3.916885 4.080604 6.379935 2.823717 5.028443 15 C 1.749970 4.146379 7.839985 3.023242 4.307639 16 C 5.231487 1.352148 3.591915 3.738332 3.481547 17 C 6.260156 3.616268 3.612973 2.746981 3.657882 18 C 2.537916 6.261433 9.979454 4.399056 5.662354 19 C 6.538941 2.333991 2.345268 4.868624 4.520577 20 C 7.406455 4.111189 2.355565 4.136317 4.658349 21 C 5.961519 3.835146 6.096330 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138961 5.874716 23 C 7.499631 3.590307 1.341039 4.994356 4.997641 24 C 3.978994 7.641531 11.139098 5.197336 6.619283 25 C 7.073824 5.392255 6.615669 4.016513 2.090195 26 C 4.702538 8.726209 12.441096 6.559902 7.734991 27 C 4.976473 8.076609 11.085714 4.927043 6.716179 28 C 6.077493 10.003443 13.546881 7.484972 8.757196 29 C 6.293999 9.440119 12.307830 6.097659 7.868085 30 C 6.766618 10.329660 13.491596 7.290762 8.821318 31 C 8.191202 11.720458 14.751660 8.516544 10.059369 32 H 2.768307 2.329921 6.077217 3.305787 4.106431 33 H 3.272564 3.896492 7.442485 2.595916 2.072904 34 H 3.416613 2.314488 6.347776 3.355847 2.059477 35 H 4.387102 4.941329 6.929477 2.535731 5.195845 36 H 4.784280 3.885967 5.443341 3.114812 5.176261 37 H 3.821645 4.587193 7.067394 3.851739 5.940212 38 H 5.206648 4.606653 6.390868 0.977350 2.436211 39 H 6.469808 4.494366 4.497763 2.325277 3.850436 40 H 6.940890 2.570399 2.609880 5.841366 5.225286 41 H 8.361935 5.195118 2.599135 4.755789 5.451327 42 H 5.870003 3.462482 6.119768 4.877826 2.131624 43 H 2.446471 6.821240 11.114607 6.183112 6.698345 44 H 8.006807 6.393888 7.112868 4.610725 3.131518 45 H 4.433281 8.694713 12.675494 7.051026 7.968250 46 H 4.908832 7.463993 10.167063 4.009202 6.076199 47 H 6.775795 10.857095 14.537813 8.520401 9.655094 48 H 7.117698 9.921629 12.430348 6.258091 8.183980 6 7 8 9 10 6 N 0.000000 7 N 5.090222 0.000000 8 N 6.964222 2.254399 0.000000 9 N 7.613547 10.703607 12.696921 0.000000 10 C 3.234831 2.975872 4.497713 10.392804 0.000000 11 C 2.496691 4.453587 5.941467 10.053297 1.562212 12 C 3.588733 2.428883 3.608840 10.445489 1.547209 13 C 4.674937 3.425759 4.407560 11.835108 1.535057 14 C 3.025091 5.385344 7.024929 10.102411 2.553699 15 C 1.298968 4.888086 6.496036 8.873385 2.558503 16 C 5.524582 4.317602 4.691579 12.934752 2.577534 17 C 5.502846 3.705002 4.720978 12.228990 2.548756 18 C 1.377523 5.990191 7.759630 6.865595 4.443917 19 C 6.854942 5.239814 5.241086 14.231323 3.867771 20 C 6.838025 4.733856 5.264703 13.582217 3.844791 21 C 6.060425 2.199029 1.324461 12.290250 3.602468 22 C 2.315154 6.471050 7.945860 7.773982 4.816208 23 C 7.398525 5.388173 5.486582 14.502758 4.332896 24 C 2.454675 6.708608 8.609460 5.395591 5.555431 25 C 6.400034 1.323738 1.353564 11.740684 4.126175 26 C 3.744735 7.874840 9.663850 4.833288 6.839291 27 C 2.832086 6.533953 8.614464 4.833662 5.624605 28 C 4.879699 8.737879 10.593572 3.511325 7.940694 29 C 4.217400 7.546228 9.641814 3.511309 6.917333 30 C 5.073885 8.595349 10.588058 2.592014 7.979782 31 C 6.468531 9.728580 11.726558 1.163399 9.297892 32 H 3.329167 4.967447 6.097716 10.940799 2.143590 33 H 2.971085 2.732557 4.162031 9.472610 2.161034 34 H 4.073250 3.303456 3.919513 11.130256 2.194551 35 H 2.800215 5.292552 7.171688 9.324214 2.831203 36 H 4.064205 5.514768 6.981143 11.070531 2.769907 37 H 3.253517 6.388647 7.984477 10.137287 3.502508 38 H 3.791042 1.918971 4.050317 9.732373 1.934194 39 H 5.277271 3.548292 4.951695 11.529040 2.710643 40 H 7.586061 6.077397 5.799658 15.069923 4.730404 41 H 7.579705 5.307390 5.847978 13.991608 4.714264 42 H 6.414317 3.228223 2.153102 12.899522 4.011328 43 H 3.359212 7.329329 8.687071 7.745218 5.835018 44 H 7.101369 2.103291 2.150387 11.898592 4.960480 45 H 4.108443 8.273291 9.903846 5.634089 7.126652 46 H 2.452419 5.808044 7.969563 5.652281 4.850104 47 H 5.845859 9.678929 11.457247 3.494545 8.916820 48 H 4.846294 7.696473 9.852486 3.494774 7.247750 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814343 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438822 4.406865 2.451882 4.834032 5.829746 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123701 5.439586 22 C 3.914446 4.587011 6.197633 4.757828 2.438891 23 C 5.074063 5.088470 2.797945 5.177824 6.532326 24 C 4.942240 5.582788 7.052454 5.333108 3.584987 25 C 5.643745 3.478775 4.235299 6.573622 6.148191 26 C 6.172391 6.711966 8.344808 6.611998 4.731267 27 C 5.224580 5.847193 7.072564 5.375684 4.124306 28 C 7.364725 7.843514 9.450384 7.687255 5.979219 29 C 6.587305 7.114746 8.343130 6.648675 5.509908 30 C 7.548364 8.024808 9.455164 7.708304 6.310055 31 C 8.922859 9.347701 10.754834 9.014327 7.720508 32 H 1.094245 2.814696 2.635134 2.150012 2.107542 33 H 2.797429 1.092979 3.466707 4.151374 2.579910 34 H 2.767853 1.089768 2.829549 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240768 2.696819 1.092974 3.442986 37 H 2.164318 4.703355 4.012732 1.093103 2.717556 38 H 3.223274 2.409257 2.733547 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147799 5.092094 3.427727 5.607343 6.468996 41 H 5.633701 5.710889 3.427738 5.396273 7.033532 42 H 5.098077 2.873368 3.931633 6.400638 5.626445 43 H 4.948404 5.464106 7.199072 5.798114 3.498729 44 H 6.490805 4.461888 5.034054 7.289018 6.983627 45 H 6.359030 6.879110 8.609565 6.921992 4.861906 46 H 4.573187 5.258250 6.231622 4.612172 3.718028 47 H 8.303656 8.740504 10.432167 8.663664 6.875379 48 H 7.050532 7.552750 8.594969 6.975313 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299011 6.832943 4.530034 4.985245 22 C 6.664060 7.300779 1.373746 8.017094 8.567291 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274902 9.174914 25 C 4.906915 4.337303 7.253845 5.578297 5.069981 26 C 9.134343 9.162825 2.510949 10.499935 10.528432 27 C 8.129768 7.592922 2.482733 9.429849 8.963015 28 C 10.331751 10.158943 3.780362 11.689537 11.537152 29 C 9.451412 8.762178 3.762700 10.734359 10.121733 30 C 10.479801 9.985237 4.273612 11.801955 11.358464 31 C 11.825689 11.203397 5.702207 13.133287 12.566735 32 H 2.738176 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491910 3.634724 5.471532 5.748347 34 H 2.893778 4.122797 4.799493 4.169899 5.117260 35 H 4.547220 3.840707 4.099331 5.565014 4.988873 36 H 3.346742 3.011414 5.347139 4.128568 3.849930 37 H 4.530113 4.637498 4.293212 5.492590 5.581311 38 H 4.023047 2.901099 4.936316 5.078001 4.221683 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699273 4.790494 7.109230 4.386666 5.355539 43 H 7.582531 8.339972 2.220425 8.924875 9.593255 44 H 5.794329 4.888796 7.956040 6.362391 5.528012 45 H 9.254845 9.552140 2.745106 10.623703 10.892639 46 H 7.371355 6.637279 2.671094 8.625667 7.994815 47 H 11.260854 11.187187 4.655543 12.627799 12.564477 48 H 9.793111 8.846754 4.630079 11.020834 10.172413 21 22 23 24 25 21 C 0.000000 22 C 6.881917 0.000000 23 C 5.063879 8.855662 0.000000 24 C 7.827610 2.538461 9.809946 0.000000 25 C 2.090980 7.665370 5.625309 7.948179 0.000000 26 C 8.869166 3.026385 11.110377 1.403718 9.062899 27 C 7.996280 3.776906 9.773095 1.403218 7.763279 28 C 9.908433 4.409872 12.216133 2.425840 9.888843 29 C 9.132360 4.958865 11.008123 2.426748 8.707826 30 C 10.032645 5.218557 12.175430 2.803577 9.731544 31 C 11.259238 6.623473 13.446249 4.232192 10.808374 32 H 4.945083 4.212170 4.845076 5.688502 6.036413 33 H 3.200940 3.826945 6.131360 4.664265 3.871316 34 H 2.646438 4.615844 5.108657 6.064870 4.137500 35 H 6.403968 4.873245 5.722726 4.902779 6.523930 36 H 6.147265 5.781237 4.315746 6.398497 6.582060 37 H 7.005553 4.632293 5.935097 5.352408 7.591965 38 H 3.674877 5.668586 5.125130 5.630422 3.138569 39 H 4.680237 7.284719 3.372950 7.430685 4.273573 40 H 5.044406 8.517360 2.162736 9.989479 6.329250 41 H 5.767353 9.439581 2.145524 9.847000 5.532928 42 H 1.081130 6.952315 5.157137 8.219124 3.150568 43 H 7.618062 1.080610 9.826928 2.948439 8.470742 44 H 3.136696 8.482507 6.216942 8.509197 1.081487 45 H 9.018329 2.729625 11.352691 2.165551 9.438785 46 H 7.395724 4.042899 8.870575 2.147512 7.057041 47 H 10.758872 5.069039 13.205109 3.408739 10.799505 48 H 9.461108 5.900687 11.162470 3.409931 8.811298 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808400 6.143538 8.076898 7.522894 8.394714 33 H 5.737305 4.985656 6.842663 6.223769 7.057514 34 H 7.087461 6.531946 8.309368 7.839552 8.647155 35 H 6.243190 4.689288 7.183872 5.876928 7.031767 36 H 7.694157 6.366691 8.754316 7.608210 8.721881 37 H 6.515614 5.540902 7.612546 6.793067 7.738469 38 H 6.950327 5.295579 7.808301 6.372765 7.561265 39 H 8.816598 7.037903 9.704910 8.114772 9.397445 40 H 11.155680 10.252733 12.394146 11.584664 12.596345 41 H 11.226110 9.504221 12.161909 10.585107 11.875157 42 H 9.192594 8.547925 10.312020 9.739844 10.566367 43 H 2.918972 4.322932 4.254899 5.323122 5.299478 44 H 9.622578 8.174472 10.336530 8.997532 10.053702 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375615 3.252960 0.000000 34 H 10.008967 2.605516 1.778922 0.000000 35 H 8.273451 3.059628 4.266717 4.747886 0.000000 36 H 10.001527 2.495851 4.718873 4.526874 1.776026 37 H 9.047422 2.476030 4.855838 4.878031 1.774296 38 H 8.729625 4.034592 2.598108 3.460082 3.490685 39 H 10.546899 4.319926 4.529531 4.581902 3.540351 40 H 13.954411 4.494529 6.149403 4.651209 6.434442 41 H 13.020483 5.807068 6.601175 6.116756 5.550740 42 H 11.839079 4.907537 3.584448 2.546367 6.838149 43 H 6.633714 5.144525 4.666056 5.396523 5.930004 44 H 11.033566 6.968100 4.765887 5.189772 7.119254 45 H 4.581221 6.840282 5.920962 7.093415 6.713286 46 H 4.596591 5.578251 4.518397 6.038695 3.823362 47 H 2.676191 8.953778 7.720565 9.141097 8.206106 48 H 2.676153 8.052319 6.726588 8.371746 6.088320 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174312 4.711904 2.413979 0.000000 40 H 4.929039 6.135527 6.056557 4.951112 0.000000 41 H 4.523036 6.289801 4.769813 2.498564 4.300578 42 H 6.410174 7.181036 4.505610 5.348144 4.682225 43 H 6.816207 5.593048 6.662769 8.345204 9.357189 44 H 7.267652 8.338408 3.663386 4.659122 7.148427 45 H 8.007955 6.736532 7.464803 9.317946 11.190514 46 H 5.532292 4.920640 4.403300 6.025962 9.500957 47 H 9.741774 8.530451 8.831890 10.759930 13.294371 48 H 7.851358 7.200019 6.471287 8.093510 11.928962 41 42 43 44 45 41 H 0.000000 42 H 6.227496 0.000000 43 H 10.484704 7.616188 0.000000 44 H 5.801625 4.167719 9.289885 0.000000 45 H 11.662321 9.219444 2.255162 10.080969 0.000000 46 H 8.488814 8.010549 4.795824 7.443511 4.298394 47 H 13.211279 11.115169 4.702441 11.253991 2.452106 48 H 10.531199 10.157106 6.345174 8.983098 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743424 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710964248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000001 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1485 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3508 241. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000045 -0.000001612 -0.000001135 2 9 -0.000000029 -0.000000389 -0.000000362 3 9 -0.000000378 0.000001986 -0.000000058 4 8 -0.000000223 0.000000936 0.000000391 5 7 0.000000008 0.000000110 0.000001252 6 7 -0.000000124 -0.000000445 -0.000000693 7 7 0.000000887 0.000000562 0.000001559 8 7 0.000000738 -0.000000107 0.000002945 9 7 0.000000082 -0.000000576 0.000000068 10 6 -0.000000169 0.000000406 0.000000052 11 6 -0.000000178 -0.000000002 -0.000000783 12 6 0.000000295 -0.000000528 0.000000444 13 6 -0.000000103 0.000000833 -0.000000003 14 6 -0.000000446 0.000000645 -0.000001312 15 6 -0.000000059 -0.000000630 -0.000000746 16 6 -0.000000136 0.000000403 -0.000000265 17 6 -0.000000203 0.000001594 0.000000277 18 6 -0.000000055 -0.000001105 -0.000000797 19 6 -0.000000211 0.000000785 -0.000000253 20 6 -0.000000329 0.000001982 0.000000156 21 6 0.000000336 -0.000000247 0.000001864 22 6 0.000000056 -0.000001713 -0.000000800 23 6 -0.000000320 0.000001556 -0.000000023 24 6 0.000000117 -0.000000920 -0.000000512 25 6 0.000000489 0.000000108 0.000002215 26 6 0.000000092 -0.000001588 -0.000000662 27 6 -0.000000050 -0.000000221 -0.000000313 28 6 0.000000101 -0.000001468 -0.000000485 29 6 0.000000015 -0.000000130 -0.000000148 30 6 0.000000076 -0.000000745 -0.000000256 31 6 0.000000146 -0.000000596 -0.000000083 32 1 -0.000000183 -0.000000321 -0.000001030 33 1 0.000000299 -0.000000624 0.000000622 34 1 0.000000243 -0.000000838 0.000000353 35 1 -0.000000517 0.000000989 -0.000001054 36 1 -0.000000546 0.000001076 -0.000001339 37 1 -0.000000613 0.000000447 -0.000001917 38 1 0.000000098 0.000000846 0.000000934 39 1 -0.000000242 0.000001883 0.000000350 40 1 -0.000000191 0.000000468 -0.000000417 41 1 -0.000000396 0.000002617 0.000000323 42 1 0.000000608 -0.000000722 0.000001424 43 1 0.000000163 -0.000002321 -0.000001010 44 1 0.000000616 0.000000997 0.000002832 45 1 0.000000152 -0.000002126 -0.000000885 46 1 -0.000000113 0.000000249 -0.000000207 47 1 0.000000219 -0.000001957 -0.000000590 48 1 -0.000000065 0.000000450 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002945 RMS 0.000000900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000072 Search for a local minimum. Step number 242 out of a maximum of 288 All quantities 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= 1.68D-11 DEPred=-2.53D-11 R=-6.66D-01 Trust test=-6.66D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-7.29916816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47696 0.52304 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 -0.00000 0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 -0.00000 0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 -0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 -0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 -0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 -0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04304 -0.00000 -0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 -0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 -0.00000 0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 -0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 -0.00000 0.00000 -0.00000 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3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 -0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.221833D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595303 2.560097 2 9 0 -3.572668 -1.272257 1.666714 3 9 0 -6.950207 -1.307320 -1.571072 4 8 0 -0.926174 0.488289 -1.189491 5 7 0 -2.337244 2.045231 0.855965 6 7 0 1.552297 -0.731094 0.280555 7 7 0 -2.056185 2.825216 -0.211347 8 7 0 -3.813786 3.660739 0.926658 9 7 0 8.536336 1.812211 -1.368959 10 6 0 -1.598768 -0.113590 -0.111400 11 6 0 -0.842050 -1.436831 0.230531 12 6 0 -1.565812 0.843142 1.104096 13 6 0 -3.049143 -0.441384 -0.492667 14 6 0 -0.675952 -2.318597 -1.010142 15 6 0 0.497081 -1.198521 0.876668 16 6 0 -3.964459 -0.998946 0.401761 17 6 0 -3.519976 -0.193049 -1.784363 18 6 0 2.634597 -0.650795 1.128935 19 6 0 -5.275868 -1.299031 0.071123 20 6 0 -4.827798 -0.476991 -2.166571 21 6 0 -3.386774 2.555512 1.518543 22 6 0 2.388949 -1.078350 2.411133 23 6 0 -5.685240 -1.026161 -1.225825 24 6 0 3.909276 -0.131163 0.612460 25 6 0 -2.971901 3.777370 -0.126796 26 6 0 5.071607 -0.109680 1.399192 27 6 0 3.974873 0.359420 -0.700569 28 6 0 6.261748 0.388715 0.895840 29 6 0 5.160111 0.859886 -1.215747 30 6 0 6.313199 0.878175 -0.418288 31 6 0 7.538594 1.392816 -0.942208 32 1 0 -1.464041 -1.965964 0.958898 33 1 0 -0.528803 1.131599 1.293857 34 1 0 -1.974405 0.369036 1.996211 35 1 0 -0.042106 -1.822164 -1.746420 36 1 0 -1.646868 -2.529393 -1.465643 37 1 0 -0.212388 -3.269218 -0.733915 38 1 0 -1.187107 1.430085 -1.201679 39 1 0 -2.826933 0.228610 -2.503490 40 1 0 -5.949625 -1.729867 0.802062 41 1 0 -5.179904 -0.279697 -3.172797 42 1 0 -3.793319 2.101912 2.411746 43 1 0 3.058310 -1.114284 3.258708 44 1 0 -3.024271 4.579915 -0.849841 45 1 0 5.054333 -0.489664 2.415217 46 1 0 3.078611 0.343173 -1.310249 47 1 0 7.153833 0.399532 1.512858 48 1 0 5.198809 1.237974 -2.231868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610428 4.273331 6.297522 0.000000 5 N 5.076680 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336625 8.720845 3.129018 4.813275 7 N 5.930681 4.755641 6.548142 2.773971 1.351490 8 N 7.158659 4.994024 6.384152 4.783390 2.189757 9 N 9.352238 12.859130 15.798903 9.556363 11.101321 10 C 3.861745 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673150 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916889 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231484 1.352149 3.591915 3.738331 3.481543 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261434 9.979455 4.399057 5.662356 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961506 3.835143 6.096331 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138959 5.874709 23 C 7.499629 3.590307 1.341039 4.994355 4.997637 24 C 3.978994 7.641534 11.139099 5.197339 6.619290 25 C 7.073814 5.392247 6.615658 4.016513 2.090195 26 C 4.702538 8.726205 12.441094 6.559896 7.734974 27 C 4.976473 8.076619 11.085719 4.927060 6.716218 28 C 6.077493 10.003440 13.546879 7.484968 8.757186 29 C 6.293999 9.440129 12.307836 6.097675 7.868124 30 C 6.766618 10.329664 13.491598 7.290767 8.821332 31 C 8.191202 11.720462 14.751663 8.516550 10.059387 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272555 3.896493 7.442484 2.595914 2.072904 34 H 3.416601 2.314489 6.347778 3.355846 2.059476 35 H 4.387105 4.941330 6.929478 2.535733 5.195846 36 H 4.784284 3.885969 5.443343 3.114813 5.176260 37 H 3.821653 4.587195 7.067395 3.851740 5.940212 38 H 5.206642 4.606651 6.390865 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570399 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869988 3.462481 6.119775 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183109 6.698337 44 H 8.006799 6.393880 7.112853 4.610724 3.131517 45 H 4.433281 8.694703 12.675489 7.051013 7.968210 46 H 4.908832 7.464010 10.167072 4.009233 6.076264 47 H 6.775795 10.857089 14.537809 8.520392 9.655070 48 H 7.117699 9.921643 12.430356 6.258114 8.184038 6 7 8 9 10 6 N 0.000000 7 N 5.090231 0.000000 8 N 6.964230 2.254399 0.000000 9 N 7.613547 10.703632 12.696946 0.000000 10 C 3.234834 2.975869 4.497713 10.392810 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588739 2.428883 3.608840 10.445501 1.547208 13 C 4.674939 3.425752 4.407559 11.835113 1.535057 14 C 3.025088 5.385343 7.024930 10.102405 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317595 4.691575 12.934756 2.577534 17 C 5.502848 3.704995 4.720978 12.228994 2.548756 18 C 1.377523 5.990196 7.759632 6.865595 4.443917 19 C 6.854944 5.239806 5.241082 14.231326 3.867771 20 C 6.838026 4.733847 5.264702 13.582220 3.844791 21 C 6.060430 2.199029 1.324460 12.290269 3.602469 22 C 2.315154 6.471047 7.945851 7.773983 4.816204 23 C 7.398527 5.388164 5.486579 14.502761 4.332895 24 C 2.454675 6.708618 8.609467 5.395591 5.555433 25 C 6.400044 1.323738 1.353564 11.740713 4.126173 26 C 3.744736 7.874826 9.663828 4.833288 6.839285 27 C 2.832084 6.533999 8.614510 4.833662 5.624619 28 C 4.879700 8.737872 10.593558 3.511325 7.940690 29 C 4.217399 7.546275 9.641862 3.511309 6.917346 30 C 5.073885 8.595369 10.588076 2.592014 7.979787 31 C 6.468531 9.728603 11.726580 1.163399 9.297897 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971092 2.732558 4.162030 9.472622 2.161034 34 H 4.073253 3.303456 3.919512 11.130265 2.194551 35 H 2.800212 5.292552 7.171690 9.324207 2.831203 36 H 4.064202 5.514765 6.981144 11.070524 2.769908 37 H 3.253512 6.388646 7.984478 10.137277 3.502509 38 H 3.791048 1.918970 4.050318 9.732386 1.934193 39 H 5.277272 3.548286 4.951697 11.529044 2.710643 40 H 7.586063 6.077389 5.799652 15.069927 4.730404 41 H 7.579706 5.307381 5.847978 13.991610 4.714263 42 H 6.414321 3.228223 2.153102 12.899537 4.011330 43 H 3.359212 7.329325 8.687060 7.745220 5.835015 44 H 7.101380 2.103291 2.150387 11.898627 4.960478 45 H 4.108445 8.273254 9.903797 5.634089 7.126639 46 H 2.452415 5.808120 7.969638 5.652281 4.850129 47 H 5.845861 9.678908 11.457215 3.494545 8.916812 48 H 4.846292 7.696543 9.852560 3.494774 7.247769 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587005 6.197630 4.757831 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582792 7.052456 5.333106 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711951 8.344803 6.612008 4.731268 27 C 5.224578 5.847221 7.072574 5.375667 4.124305 28 C 7.364726 7.843505 9.450381 7.687262 5.979220 29 C 6.587303 7.114773 8.343140 6.648658 5.509908 30 C 7.548364 8.024817 9.455168 7.708299 6.310055 31 C 8.922859 9.347711 10.754838 9.014321 7.720508 32 H 1.094245 2.814697 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766740 3.870757 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626443 43 H 4.948404 5.464099 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359033 6.879079 8.609555 6.922012 4.861908 46 H 4.573183 5.258298 6.231640 4.612140 3.718026 47 H 8.303658 8.740485 10.432161 8.663677 6.875380 48 H 7.050529 7.552790 8.594985 6.975287 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299013 6.832943 4.530033 4.985247 22 C 6.664058 7.300777 1.373746 8.017092 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174915 25 C 4.906907 4.337297 7.253849 5.578287 5.069973 26 C 9.134339 9.162821 2.510949 10.499932 10.528428 27 C 8.129778 7.592931 2.482733 9.429856 8.963022 28 C 10.331748 10.158940 3.780363 11.689535 11.537150 29 C 9.451421 8.762186 3.762700 10.734366 10.121740 30 C 10.479805 9.985240 4.273612 11.801958 11.358467 31 C 11.825693 11.203400 5.702207 13.133291 12.566738 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748345 34 H 2.893780 4.122798 4.799491 4.169900 5.117262 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346744 3.011415 5.347139 4.128570 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790500 7.109227 4.386671 5.355546 43 H 7.582529 8.339969 2.220425 8.924873 9.593253 44 H 5.794320 4.888787 7.956046 6.362379 5.528000 45 H 9.254836 9.552132 2.745106 10.623696 10.892633 46 H 7.371370 6.637294 2.671093 8.625680 7.994827 47 H 11.260848 11.187181 4.655543 12.627794 12.564472 48 H 9.793124 8.846768 4.630079 11.020845 10.172424 21 22 23 24 25 21 C 0.000000 22 C 6.881907 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827615 2.538461 9.809947 0.000000 25 C 2.090980 7.665365 5.625298 7.948190 0.000000 26 C 8.869144 3.026384 11.110375 1.403718 9.062882 27 C 7.996320 3.776908 9.773102 1.403218 7.763329 28 C 9.908418 4.409871 12.216131 2.425840 9.888834 29 C 9.132400 4.958866 11.008129 2.426748 8.707879 30 C 10.032659 5.218558 12.175432 2.803577 9.731566 31 C 11.259255 6.623474 13.446252 4.232192 10.808400 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826938 6.131359 4.664270 3.871316 34 H 2.646437 4.615836 5.108658 6.064871 4.137499 35 H 6.403970 4.873248 5.722727 4.902777 6.523930 36 H 6.147267 5.781240 4.315747 6.398496 6.582058 37 H 7.005553 4.632299 5.935099 5.352405 7.591964 38 H 3.674878 5.668583 5.125127 5.630427 3.138569 39 H 4.680240 7.284717 3.372950 7.430686 4.273569 40 H 5.044405 8.517359 2.162736 9.989481 6.329239 41 H 5.767357 9.439580 2.145524 9.847001 5.532919 42 H 1.081130 6.952302 5.157144 8.219126 3.150568 43 H 7.618050 1.080610 9.826926 2.948440 8.470736 44 H 3.136696 8.482503 6.216929 8.509210 1.081487 45 H 9.018282 2.729623 11.352685 2.165551 9.438742 46 H 7.395791 4.042901 8.870586 2.147512 7.057122 47 H 10.758842 5.069039 13.205105 3.408739 10.799479 48 H 9.461169 5.900689 11.162480 3.409931 8.811377 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143536 8.076899 7.522891 8.394714 33 H 5.737288 4.985689 6.842652 6.223800 7.057525 34 H 7.087446 6.531969 8.309357 7.839574 8.647161 35 H 6.243200 4.689269 7.183878 5.876910 7.031762 36 H 7.694166 6.366675 8.754322 7.608194 8.721876 37 H 6.515630 5.540874 7.612557 6.793041 7.738461 38 H 6.950317 5.295609 7.808295 6.372793 7.561275 39 H 8.816593 7.037912 9.704906 8.114781 9.397447 40 H 11.155677 10.252740 12.394144 11.584671 12.596348 41 H 11.226107 9.504227 12.161907 10.585113 11.875159 42 H 9.192569 8.547959 10.312002 9.739879 10.566377 43 H 2.918971 4.322935 4.254899 5.323125 5.299480 44 H 9.622562 8.174526 10.336523 8.997590 10.053729 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375627 3.252962 0.000000 34 H 10.008975 2.605516 1.778923 0.000000 35 H 8.273444 3.059628 4.266717 4.747886 0.000000 36 H 10.001521 2.495852 4.718873 4.526875 1.776025 37 H 9.047413 2.476030 4.855839 4.878031 1.774296 38 H 8.729638 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319926 4.529530 4.581903 3.540352 40 H 13.954414 4.494531 6.149403 4.651211 6.434443 41 H 13.020485 5.807069 6.601174 6.116758 5.550741 42 H 11.839091 4.907537 3.584445 2.546366 6.838152 43 H 6.633716 5.144525 4.666049 5.396514 5.930007 44 H 11.033597 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840287 5.920925 7.093383 6.713306 46 H 4.596591 5.578246 4.518454 6.038734 3.823325 47 H 2.676191 8.953781 7.720543 9.141077 8.206118 48 H 2.676153 8.052315 6.726633 8.371780 6.088292 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929041 6.135529 6.056554 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410178 7.181037 4.505611 5.348150 4.682229 43 H 6.816210 5.593054 6.662764 8.345202 9.357187 44 H 7.267648 8.338407 3.663386 4.659115 7.148414 45 H 8.007974 6.736565 7.464780 9.317937 11.190508 46 H 5.532263 4.920590 4.403353 6.025978 9.500968 47 H 9.741786 8.530471 8.831875 10.759924 13.294366 48 H 7.851334 7.199979 6.471330 8.093524 11.928973 41 42 43 44 45 41 H 0.000000 42 H 6.227504 0.000000 43 H 10.484702 7.616173 0.000000 44 H 5.801613 4.167719 9.289880 0.000000 45 H 11.662315 9.219394 2.255157 10.080926 0.000000 46 H 8.488824 8.010608 4.795827 7.443597 4.298394 47 H 13.211275 11.115135 4.702439 11.253966 2.452106 48 H 10.531209 10.157160 6.345177 8.983185 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710737941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2531 2037. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000010 -0.000001580 -0.000001057 2 9 -0.000000039 -0.000000390 -0.000000430 3 9 -0.000000392 0.000001974 -0.000000067 4 8 -0.000000061 0.000000828 0.000000304 5 7 0.000000483 -0.000000170 0.000001299 6 7 -0.000000071 -0.000000390 -0.000000645 7 7 0.000000342 0.000000421 0.000001851 8 7 0.000000671 0.000000170 0.000002309 9 7 0.000000139 -0.000000532 0.000000048 10 6 -0.000000033 0.000000314 0.000000043 11 6 -0.000000213 -0.000000000 -0.000000785 12 6 0.000000198 -0.000000334 0.000000592 13 6 -0.000000149 0.000000748 0.000000011 14 6 -0.000000488 0.000000682 -0.000001309 15 6 -0.000000145 -0.000000589 -0.000000795 16 6 -0.000000121 0.000000377 -0.000000172 17 6 -0.000000249 0.000001564 0.000000186 18 6 0.000000018 -0.000001058 -0.000000688 19 6 -0.000000209 0.000000780 -0.000000240 20 6 -0.000000320 0.000001985 0.000000183 21 6 0.000000583 -0.000000391 0.000001748 22 6 0.000000080 -0.000001736 -0.000000966 23 6 -0.000000304 0.000001588 -0.000000052 24 6 -0.000000009 -0.000000961 -0.000000575 25 6 0.000000505 0.000000549 0.000002450 26 6 0.000000129 -0.000001588 -0.000000673 27 6 -0.000000026 -0.000000209 -0.000000280 28 6 0.000000159 -0.000001475 -0.000000545 29 6 -0.000000008 -0.000000102 -0.000000106 30 6 0.000000090 -0.000000738 -0.000000235 31 6 0.000000037 -0.000000660 -0.000000051 32 1 -0.000000223 -0.000000319 -0.000001030 33 1 0.000000297 -0.000000664 0.000000637 34 1 0.000000253 -0.000000838 0.000000360 35 1 -0.000000483 0.000001007 -0.000001104 36 1 -0.000000572 0.000001091 -0.000001333 37 1 -0.000000602 0.000000449 -0.000001906 38 1 0.000000077 0.000000865 0.000000875 39 1 -0.000000249 0.000001865 0.000000371 40 1 -0.000000202 0.000000466 -0.000000412 41 1 -0.000000399 0.000002613 0.000000333 42 1 0.000000544 -0.000000806 0.000001584 43 1 0.000000154 -0.000002334 -0.000001030 44 1 0.000000606 0.000000935 0.000002888 45 1 0.000000166 -0.000002174 -0.000000878 46 1 -0.000000103 0.000000278 -0.000000194 47 1 0.000000198 -0.000001984 -0.000000606 48 1 -0.000000068 0.000000473 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002888 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000018 Search for a local minimum. Step number 243 out of a maximum of 288 All quantities 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=-2.22D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-5.57884130D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 -0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 -0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 -0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00000 -0.00000 3.13416 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 -0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D10 -0.98617 0.00000 0.00000 -0.00000 -0.00000 -0.98617 D11 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-0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.970705D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595308 2.560100 2 9 0 -3.572669 -1.272250 1.666719 3 9 0 -6.950208 -1.307323 -1.571066 4 8 0 -0.926173 0.488280 -1.189495 5 7 0 -2.337239 2.045235 0.855955 6 7 0 1.552295 -0.731094 0.280558 7 7 0 -2.056177 2.825215 -0.211360 8 7 0 -3.813778 3.660745 0.926639 9 7 0 8.536329 1.812228 -1.368953 10 6 0 -1.598768 -0.113593 -0.111401 11 6 0 -0.842051 -1.436834 0.230536 12 6 0 -1.565809 0.843145 1.104091 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675955 -2.318605 -1.010133 15 6 0 0.497080 -1.198522 0.876671 16 6 0 -3.964459 -0.998943 0.401765 17 6 0 -3.519976 -0.193057 -1.784362 18 6 0 2.634596 -0.650797 1.128937 19 6 0 -5.275869 -1.299028 0.071129 20 6 0 -4.827798 -0.476998 -2.166569 21 6 0 -3.386769 2.555519 1.518529 22 6 0 2.388950 -1.078355 2.411135 23 6 0 -5.685241 -1.026163 -1.225821 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971891 3.777371 -0.126813 26 6 0 5.071615 -0.109715 1.399181 27 6 0 3.974861 0.359459 -0.700554 28 6 0 6.261754 0.388685 0.895830 29 6 0 5.160097 0.859929 -1.215730 30 6 0 6.313194 0.878184 -0.418284 31 6 0 7.538588 1.392829 -0.942203 32 1 0 -1.464043 -1.965962 0.958905 33 1 0 -0.528800 1.131600 1.293851 34 1 0 -1.974403 0.369043 1.996208 35 1 0 -0.042108 -1.822176 -1.746414 36 1 0 -1.646870 -2.529401 -1.465633 37 1 0 -0.212392 -3.269226 -0.733903 38 1 0 -1.187103 1.430076 -1.201687 39 1 0 -2.826933 0.228598 -2.503492 40 1 0 -5.949626 -1.729860 0.802070 41 1 0 -5.179905 -0.279709 -3.172796 42 1 0 -3.793317 2.101924 2.411733 43 1 0 3.058313 -1.114288 3.258708 44 1 0 -3.024258 4.579913 -0.849861 45 1 0 5.054350 -0.489732 2.415193 46 1 0 3.078592 0.343238 -1.310224 47 1 0 7.153847 0.399474 1.512837 48 1 0 5.198786 1.238047 -2.231840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610431 4.273331 6.297522 0.000000 5 N 5.076688 3.631711 6.197544 2.932418 0.000000 6 N 2.562273 5.336623 8.720844 3.129015 4.813269 7 N 5.930688 4.755643 6.548146 2.773971 1.351490 8 N 7.158668 4.994026 6.384154 4.783390 2.189758 9 N 9.352237 12.859126 15.798901 9.556359 11.101305 10 C 3.861748 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673157 2.969668 6.385352 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916886 4.080606 6.379937 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231486 1.352148 3.591915 3.738332 3.481545 17 C 6.260155 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261433 9.979455 4.399057 5.662354 19 C 6.538940 2.333991 2.345268 4.868624 4.520575 20 C 7.406454 4.111189 2.355565 4.136316 4.658347 21 C 5.961515 3.835145 6.096331 4.202547 1.341979 22 C 1.712090 6.011044 10.155305 5.138961 5.874713 23 C 7.499630 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641532 11.139098 5.197337 6.619284 25 C 7.073821 5.392250 6.615662 4.016512 2.090195 26 C 4.702538 8.726208 12.441096 6.559902 7.734987 27 C 4.976473 8.076611 11.085715 4.927047 6.716187 28 C 6.077492 10.003442 13.546881 7.484972 8.757193 29 C 6.293999 9.440121 12.307832 6.097663 7.868092 30 C 6.766618 10.329660 13.491597 7.290763 8.821320 31 C 8.191202 11.720458 14.751661 8.516546 10.059372 32 H 2.768307 2.329923 6.077217 3.305788 4.106430 33 H 3.272563 3.896493 7.442484 2.595915 2.072904 34 H 3.416609 2.314489 6.347777 3.355846 2.059477 35 H 4.387103 4.941331 6.929478 2.535732 5.195846 36 H 4.784281 3.885969 5.443343 3.114813 5.176261 37 H 3.821647 4.587195 7.067395 3.851740 5.940212 38 H 5.206646 4.606652 6.390866 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225283 41 H 8.361935 5.195118 2.599135 4.755788 5.451325 42 H 5.869997 3.462482 6.119772 4.877827 2.131624 43 H 2.446471 6.821238 11.114606 6.183111 6.698342 44 H 8.006806 6.393883 7.112859 4.610724 3.131517 45 H 4.433281 8.694711 12.675493 7.051024 7.968241 46 H 4.908832 7.463997 10.167065 4.009209 6.076211 47 H 6.775795 10.857093 14.537812 8.520400 9.655088 48 H 7.117698 9.921632 12.430350 6.258096 8.183991 6 7 8 9 10 6 N 0.000000 7 N 5.090224 0.000000 8 N 6.964224 2.254399 0.000000 9 N 7.613547 10.703613 12.696924 0.000000 10 C 3.234832 2.975870 4.497713 10.392805 0.000000 11 C 2.496691 4.453586 5.941467 10.053297 1.562213 12 C 3.588734 2.428883 3.608840 10.445490 1.547209 13 C 4.674937 3.425755 4.407559 11.835109 1.535057 14 C 3.025091 5.385344 7.024930 10.102411 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524583 4.317598 4.691577 12.934753 2.577534 17 C 5.502847 3.704998 4.720978 12.228991 2.548756 18 C 1.377523 5.990192 7.759630 6.865595 4.443917 19 C 6.854943 5.239809 5.241084 14.231323 3.867771 20 C 6.838026 4.733850 5.264703 13.582218 3.844791 21 C 6.060425 2.199029 1.324461 12.290252 3.602469 22 C 2.315154 6.471050 7.945856 7.773982 4.816207 23 C 7.398526 5.388168 5.486581 14.502759 4.332896 24 C 2.454675 6.708610 8.609460 5.395591 5.555431 25 C 6.400037 1.323738 1.353564 11.740691 4.126173 26 C 3.744735 7.874838 9.663844 4.833288 6.839289 27 C 2.832086 6.533963 8.614473 4.833662 5.624608 28 C 4.879700 8.737879 10.593568 3.511325 7.940693 29 C 4.217400 7.546238 9.641823 3.511309 6.917336 30 C 5.073885 8.595354 10.588061 2.592014 7.979783 31 C 6.468531 9.728585 11.726561 1.163399 9.297893 32 H 3.329167 4.967446 6.097715 10.940799 2.143590 33 H 2.971086 2.732558 4.162031 9.472610 2.161034 34 H 4.073249 3.303456 3.919513 11.130255 2.194551 35 H 2.800214 5.292551 7.171689 9.324213 2.831203 36 H 4.064204 5.514766 6.981144 11.070530 2.769908 37 H 3.253516 6.388646 7.984477 10.137286 3.502509 38 H 3.791044 1.918970 4.050317 9.732376 1.934193 39 H 5.277271 3.548288 4.951696 11.529041 2.710643 40 H 7.586062 6.077392 5.799654 15.069924 4.730404 41 H 7.579705 5.307384 5.847978 13.991609 4.714263 42 H 6.414317 3.228223 2.153102 12.899522 4.011330 43 H 3.359212 7.329329 8.687066 7.745219 5.835017 44 H 7.101373 2.103291 2.150387 11.898601 4.960479 45 H 4.108443 8.273284 9.903835 5.634089 7.126649 46 H 2.452418 5.808060 7.969578 5.652281 4.850109 47 H 5.845860 9.678926 11.457238 3.494545 8.916818 48 H 4.846294 7.696488 9.852501 3.494774 7.247754 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458238 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587009 6.197632 4.757829 2.438891 23 C 5.074063 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582788 7.052454 5.333108 3.584987 25 C 5.643744 3.478775 4.235296 6.573621 6.148192 26 C 6.172392 6.711961 8.344807 6.612000 4.731267 27 C 5.224580 5.847198 7.072566 5.375681 4.124306 28 C 7.364726 7.843511 9.450383 7.687257 5.979219 29 C 6.587305 7.114750 8.343132 6.648672 5.509908 30 C 7.548364 8.024808 9.455165 7.708304 6.310055 31 C 8.922859 9.347702 10.754835 9.014326 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931635 6.400639 5.626444 43 H 4.948404 5.464103 7.199071 5.798116 3.498729 44 H 6.490804 4.461888 5.034050 7.289017 6.983628 45 H 6.359030 6.879103 8.609563 6.921996 4.861907 46 H 4.573186 5.258259 6.231626 4.612166 3.718028 47 H 8.303656 8.740499 10.432166 8.663667 6.875379 48 H 7.050532 7.552757 8.594973 6.975308 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299012 6.832941 4.530034 4.985246 22 C 6.664059 7.300778 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274902 9.174914 25 C 4.906910 4.337299 7.253846 5.578291 5.069976 26 C 9.134342 9.162824 2.510949 10.499934 10.528431 27 C 8.129770 7.592924 2.482733 9.429851 8.963017 28 C 10.331750 10.158942 3.780362 11.689537 11.537152 29 C 9.451414 8.762180 3.762700 10.734360 10.121735 30 C 10.479802 9.985237 4.273612 11.801956 11.358465 31 C 11.825689 11.203398 5.702207 13.133288 12.566736 32 H 2.738177 3.859478 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634723 5.471532 5.748346 34 H 2.893779 4.122798 4.799491 4.169900 5.117261 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347140 4.128570 3.849931 37 H 4.530114 4.637499 4.293213 5.492592 5.581312 38 H 4.023046 2.901098 4.936317 5.078000 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699276 4.790498 7.109227 4.386669 5.355543 43 H 7.582530 8.339971 2.220425 8.924874 9.593254 44 H 5.794324 4.888790 7.956042 6.362384 5.528004 45 H 9.254842 9.552139 2.745106 10.623701 10.892638 46 H 7.371358 6.637283 2.671094 8.625670 7.994818 47 H 11.260852 11.187186 4.655543 12.627798 12.564476 48 H 9.793114 8.846758 4.630079 11.020836 10.172416 21 22 23 24 25 21 C 0.000000 22 C 6.881912 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827609 2.538461 9.809946 0.000000 25 C 2.090980 7.665368 5.625303 7.948182 0.000000 26 C 8.869159 3.026385 11.110377 1.403718 9.062896 27 C 7.996287 3.776907 9.773097 1.403218 7.763289 28 C 9.908427 4.409871 12.216133 2.425840 9.888842 29 C 9.132367 4.958865 11.008125 2.426748 8.707838 30 C 10.032646 5.218557 12.175430 2.803577 9.731549 31 C 11.259240 6.623473 13.446250 4.232192 10.808380 32 H 4.945083 4.212170 4.845077 5.688502 6.036412 33 H 3.200939 3.826943 6.131360 4.664265 3.871316 34 H 2.646437 4.615840 5.108658 6.064868 4.137499 35 H 6.403969 4.873246 5.722727 4.902779 6.523930 36 H 6.147267 5.781238 4.315747 6.398498 6.582059 37 H 7.005553 4.632295 5.935099 5.352408 7.591964 38 H 3.674877 5.668586 5.125128 5.630423 3.138568 39 H 4.680239 7.284718 3.372950 7.430686 4.273570 40 H 5.044406 8.517359 2.162736 9.989480 6.329244 41 H 5.767355 9.439581 2.145524 9.847001 5.532923 42 H 1.081130 6.952309 5.157141 8.219122 3.150568 43 H 7.618057 1.080610 9.826927 2.948439 8.470740 44 H 3.136696 8.482507 6.216934 8.509201 1.081487 45 H 9.018317 2.729624 11.352689 2.165551 9.438777 46 H 7.395737 4.042899 8.870578 2.147512 7.057058 47 H 10.758864 5.069039 13.205108 3.408739 10.799500 48 H 9.461119 5.900688 11.162472 3.409931 8.811315 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522893 8.394714 33 H 5.737300 4.985661 6.842659 6.223774 7.057515 34 H 7.087456 6.531949 8.309363 7.839554 8.647154 35 H 6.243193 4.689285 7.183874 5.876925 7.031767 36 H 7.694159 6.366688 8.754318 7.608207 8.721881 37 H 6.515618 5.540898 7.612549 6.793063 7.738468 38 H 6.950326 5.295586 7.808300 6.372772 7.561268 39 H 8.816597 7.037905 9.704909 8.114774 9.397446 40 H 11.155679 10.252735 12.394145 11.584665 12.596345 41 H 11.226110 9.504223 12.161909 10.585108 11.875158 42 H 9.192585 8.547929 10.312013 9.739849 10.566366 43 H 2.918972 4.322933 4.254899 5.323122 5.299478 44 H 9.622576 8.174484 10.336530 8.997545 10.053710 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375615 3.252961 0.000000 34 H 10.008966 2.605516 1.778923 0.000000 35 H 8.273450 3.059628 4.266717 4.747886 0.000000 36 H 10.001526 2.495852 4.718873 4.526875 1.776026 37 H 9.047421 2.476030 4.855838 4.878031 1.774296 38 H 8.729628 4.034592 2.598107 3.460081 3.490686 39 H 10.546900 4.319926 4.529530 4.581902 3.540352 40 H 13.954412 4.494530 6.149403 4.651210 6.434443 41 H 13.020484 5.807068 6.601174 6.116757 5.550741 42 H 11.839078 4.907537 3.584446 2.546366 6.838151 43 H 6.633714 5.144525 4.666054 5.396518 5.930006 44 H 11.033574 6.968098 4.765887 5.189772 7.119254 45 H 4.581221 6.840283 5.920953 7.093406 6.713290 46 H 4.596591 5.578250 4.518406 6.038701 3.823356 47 H 2.676191 8.953779 7.720559 9.141090 8.206109 48 H 2.676153 8.052318 6.726595 8.371751 6.088315 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289802 4.769812 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348148 4.682228 43 H 6.816208 5.593050 6.662768 8.345203 9.357188 44 H 7.267649 8.338407 3.663385 4.659117 7.148419 45 H 8.007960 6.736539 7.464799 9.317944 11.190513 46 H 5.532287 4.920631 4.403312 6.025965 9.500960 47 H 9.741777 8.530456 8.831887 10.759929 13.294370 48 H 7.851354 7.200012 6.471297 8.093513 11.928964 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484703 7.616181 0.000000 44 H 5.801617 4.167719 9.289884 0.000000 45 H 11.662320 9.219430 2.255161 10.080962 0.000000 46 H 8.488817 8.010559 4.795824 7.443529 4.298394 47 H 13.211279 11.115158 4.702440 11.253988 2.452106 48 H 10.531202 10.157114 6.345174 8.983117 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711806821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 795. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1643 1448. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000017 -0.000001593 -0.000001102 2 9 -0.000000019 -0.000000390 -0.000000404 3 9 -0.000000389 0.000001977 -0.000000066 4 8 -0.000000090 0.000000859 0.000000335 5 7 0.000000244 -0.000000062 0.000001360 6 7 -0.000000157 -0.000000441 -0.000000669 7 7 0.000000586 0.000000511 0.000001674 8 7 0.000000730 -0.000000012 0.000002621 9 7 0.000000156 -0.000000535 0.000000039 10 6 -0.000000088 0.000000328 0.000000029 11 6 -0.000000201 0.000000004 -0.000000763 12 6 0.000000272 -0.000000476 0.000000542 13 6 -0.000000139 0.000000771 0.000000028 14 6 -0.000000476 0.000000674 -0.000001306 15 6 -0.000000083 -0.000000573 -0.000000793 16 6 -0.000000130 0.000000396 -0.000000235 17 6 -0.000000223 0.000001572 0.000000228 18 6 -0.000000034 -0.000001066 -0.000000758 19 6 -0.000000205 0.000000782 -0.000000246 20 6 -0.000000333 0.000001985 0.000000169 21 6 0.000000428 -0.000000296 0.000001795 22 6 0.000000059 -0.000001739 -0.000000849 23 6 -0.000000311 0.000001573 -0.000000030 24 6 0.000000067 -0.000000943 -0.000000541 25 6 0.000000485 0.000000406 0.000002330 26 6 0.000000179 -0.000001571 -0.000000647 27 6 -0.000000018 -0.000000195 -0.000000356 28 6 0.000000135 -0.000001414 -0.000000650 29 6 0.000000140 -0.000000116 -0.000000053 30 6 0.000000170 -0.000000707 -0.000000283 31 6 -0.000000165 -0.000000735 0.000000040 32 1 -0.000000213 -0.000000318 -0.000001032 33 1 0.000000299 -0.000000644 0.000000634 34 1 0.000000244 -0.000000833 0.000000360 35 1 -0.000000496 0.000000998 -0.000001088 36 1 -0.000000559 0.000001087 -0.000001335 37 1 -0.000000609 0.000000454 -0.000001912 38 1 0.000000081 0.000000877 0.000000890 39 1 -0.000000252 0.000001872 0.000000365 40 1 -0.000000197 0.000000466 -0.000000418 41 1 -0.000000400 0.000002617 0.000000327 42 1 0.000000593 -0.000000760 0.000001483 43 1 0.000000173 -0.000002331 -0.000001009 44 1 0.000000612 0.000000969 0.000002857 45 1 0.000000143 -0.000002135 -0.000000865 46 1 -0.000000119 0.000000240 -0.000000206 47 1 0.000000173 -0.000001959 -0.000000588 48 1 -0.000000082 0.000000427 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002857 RMS 0.000000896 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 0.000000045 Search for a local minimum. Step number 244 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -4.59D-11 DEPred=-3.97D-12 R= 1.16D+01 Trust test= 1.16D+01 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-4.13157992D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.919670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763579 -1.595298 2.560092 2 9 0 -3.572667 -1.272270 1.666705 3 9 0 -6.950204 -1.307314 -1.571083 4 8 0 -0.926175 0.488304 -1.189484 5 7 0 -2.337252 2.045226 0.855983 6 7 0 1.552300 -0.731095 0.280549 7 7 0 -2.056196 2.825218 -0.211326 8 7 0 -3.813796 3.660730 0.926689 9 7 0 8.536346 1.812185 -1.368968 10 6 0 -1.598769 -0.113585 -0.111399 11 6 0 -0.842048 -1.436828 0.230523 12 6 0 -1.565816 0.843137 1.104104 13 6 0 -3.049142 -0.441379 -0.492669 14 6 0 -0.675949 -2.318585 -1.010156 15 6 0 0.497083 -1.198520 0.876661 16 6 0 -3.964458 -0.998949 0.401754 17 6 0 -3.519976 -0.193035 -1.784363 18 6 0 2.634597 -0.650792 1.128932 19 6 0 -5.275867 -1.299034 0.071114 20 6 0 -4.827796 -0.476976 -2.166575 21 6 0 -3.386781 2.555500 1.518567 22 6 0 2.388947 -1.078343 2.411131 23 6 0 -5.685238 -1.026155 -1.225833 24 6 0 3.909278 -0.131163 0.612457 25 6 0 -2.971915 3.777369 -0.126766 26 6 0 5.071593 -0.109620 1.399212 27 6 0 3.974894 0.359355 -0.700596 28 6 0 6.261736 0.388769 0.895858 29 6 0 5.160134 0.859813 -1.215775 30 6 0 6.313205 0.878162 -0.418294 31 6 0 7.538602 1.392796 -0.942215 32 1 0 -1.464038 -1.965967 0.958887 33 1 0 -0.528808 1.131596 1.293868 34 1 0 -1.974407 0.369023 1.996215 35 1 0 -0.042104 -1.822146 -1.746431 36 1 0 -1.646864 -2.529379 -1.465658 37 1 0 -0.212383 -3.269208 -0.733936 38 1 0 -1.187111 1.430099 -1.201665 39 1 0 -2.826934 0.228631 -2.503487 40 1 0 -5.949623 -1.729877 0.802048 41 1 0 -5.179903 -0.279675 -3.172799 42 1 0 -3.793323 2.101893 2.411767 43 1 0 3.058307 -1.114280 3.258706 44 1 0 -3.024289 4.579918 -0.849806 45 1 0 5.054304 -0.489547 2.415257 46 1 0 3.078644 0.343062 -1.310292 47 1 0 7.153808 0.399634 1.512894 48 1 0 5.198846 1.237850 -2.231915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439090 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610422 4.273330 6.297522 0.000000 5 N 5.076668 3.631707 6.197540 2.932418 0.000000 6 N 2.562273 5.336627 8.720846 3.129021 4.813283 7 N 5.930670 4.755638 6.548136 2.773970 1.351490 8 N 7.158645 4.994022 6.384151 4.783391 2.189757 9 N 9.352238 12.859135 15.798904 9.556369 11.101344 10 C 3.861739 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673139 2.969666 6.385351 2.407404 1.449722 13 C 5.018738 2.372205 4.138974 2.420093 2.916994 14 C 3.916894 4.080604 6.379936 2.823720 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307640 16 C 5.231481 1.352148 3.591915 3.738331 3.481541 17 C 6.260150 3.616268 3.612973 2.746981 3.657878 18 C 2.537916 6.261435 9.979455 4.399056 5.662358 19 C 6.538937 2.333992 2.345268 4.868624 4.520570 20 C 7.406450 4.111189 2.355565 4.136317 4.658344 21 C 5.961492 3.835142 6.096331 4.202549 1.341979 22 C 1.712089 6.011041 10.155304 5.138954 5.874702 23 C 7.499627 3.590308 1.341039 4.994356 4.997635 24 C 3.978994 7.641536 11.139100 5.197340 6.619298 25 C 7.073802 5.392243 6.615651 4.016512 2.090194 26 C 4.702538 8.726198 12.441091 6.559885 7.734949 27 C 4.976474 8.076632 11.085725 4.927080 6.716270 28 C 6.077493 10.003436 13.546876 7.484960 8.757170 29 C 6.294000 9.440142 12.307842 6.097694 7.868175 30 C 6.766619 10.329668 13.491599 7.290772 8.821350 31 C 8.191203 11.720467 14.751664 8.516555 10.059407 32 H 2.768309 2.329922 6.077219 3.305788 4.106429 33 H 3.272543 3.896492 7.442483 2.595912 2.072904 34 H 3.416590 2.314488 6.347777 3.355846 2.059476 35 H 4.387109 4.941329 6.929477 2.535735 5.195847 36 H 4.784288 3.885967 5.443342 3.114815 5.176260 37 H 3.821662 4.587194 7.067395 3.851742 5.940212 38 H 5.206634 4.606650 6.390864 0.977350 2.436210 39 H 6.469802 4.494366 4.497763 2.325278 3.850434 40 H 6.940887 2.570400 2.609880 5.841366 5.225279 41 H 8.361931 5.195118 2.599135 4.755789 5.451322 42 H 5.869973 3.462482 6.119779 4.877829 2.131624 43 H 2.446470 6.821235 11.114604 6.183104 6.698329 44 H 8.006787 6.393876 7.112845 4.610723 3.131517 45 H 4.433281 8.694689 12.675483 7.050992 7.968156 46 H 4.908833 7.464030 10.167082 4.009273 6.076351 47 H 6.775795 10.857079 14.537804 8.520377 9.655036 48 H 7.117699 9.921662 12.430365 6.258144 8.184114 6 7 8 9 10 6 N 0.000000 7 N 5.090241 0.000000 8 N 6.964238 2.254399 0.000000 9 N 7.613546 10.703659 12.696975 0.000000 10 C 3.234838 2.975868 4.497714 10.392816 0.000000 11 C 2.496690 4.453586 5.941468 10.053295 1.562213 12 C 3.588746 2.428883 3.608839 10.445516 1.547208 13 C 4.674941 3.425749 4.407559 11.835117 1.535057 14 C 3.025085 5.385343 7.024931 10.102395 2.553700 15 C 1.298968 4.888089 6.496036 8.873384 2.558503 16 C 5.524587 4.317590 4.691574 12.934761 2.577534 17 C 5.502850 3.704990 4.720979 12.228996 2.548756 18 C 1.377523 5.990199 7.759633 6.865595 4.443917 19 C 6.854946 5.239800 5.241080 14.231330 3.867770 20 C 6.838028 4.733841 5.264702 13.582221 3.844791 21 C 6.060438 2.199030 1.324460 12.290294 3.602470 22 C 2.315154 6.471040 7.945842 7.773984 4.816201 23 C 7.398528 5.388158 5.486578 14.502763 4.332895 24 C 2.454675 6.708628 8.609476 5.395591 5.555435 25 C 6.400053 1.323738 1.353564 11.740745 4.126171 26 C 3.744738 7.874801 9.663797 4.833288 6.839276 27 C 2.832082 6.534058 8.614571 4.833661 5.624637 28 C 4.879701 8.737856 10.593537 3.511325 7.940684 29 C 4.217397 7.546334 9.641925 3.511309 6.917363 30 C 5.073885 8.595391 10.588098 2.592014 7.979792 31 C 6.468530 9.728627 11.726606 1.163399 9.297903 32 H 3.329166 4.967444 6.097714 10.940796 2.143591 33 H 2.971101 2.732559 4.162029 9.472640 2.161034 34 H 4.073259 3.303456 3.919512 11.130279 2.194551 35 H 2.800208 5.292552 7.171692 9.324197 2.831204 36 H 4.064199 5.514763 6.981144 11.070514 2.769908 37 H 3.253506 6.388646 7.984478 10.137262 3.502509 38 H 3.791054 1.918968 4.050319 9.732399 1.934193 39 H 5.277274 3.548282 4.951698 11.529046 2.710643 40 H 7.586064 6.077384 5.799649 15.069931 4.730403 41 H 7.579707 5.307376 5.847978 13.991611 4.714263 42 H 6.414328 3.228223 2.153102 12.899559 4.011332 43 H 3.359212 7.329318 8.687049 7.745223 5.835011 44 H 7.101389 2.103291 2.150387 11.898662 4.960476 45 H 4.108449 8.273199 9.903728 5.634088 7.126620 46 H 2.452410 5.808219 7.969739 5.652280 4.850161 47 H 5.845862 9.678872 11.457169 3.494545 8.916800 48 H 4.846289 7.696632 9.852657 3.494774 7.247795 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834032 5.829747 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906466 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.586998 6.197628 4.757835 2.438891 23 C 5.074064 5.088468 2.797945 5.177825 6.532326 24 C 4.942240 5.582798 7.052457 5.333104 3.584987 25 C 5.643744 3.478775 4.235290 6.573620 6.148193 26 C 6.172395 6.711932 8.344796 6.612021 4.731269 27 C 5.224575 5.847260 7.072587 5.375642 4.124304 28 C 7.364728 7.843493 9.450376 7.687270 5.979221 29 C 6.587300 7.114809 8.343153 6.648636 5.509906 30 C 7.548363 8.024830 9.455171 7.708292 6.310055 31 C 8.922858 9.347726 10.754842 9.014312 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829550 4.236449 3.133505 35 H 2.167193 4.189389 3.538462 1.091014 2.749589 36 H 2.172195 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788217 3.750411 39 H 3.766741 3.870756 2.131121 3.653092 4.950883 40 H 5.147800 5.092093 3.427726 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931640 6.400641 5.626443 43 H 4.948403 5.464092 7.199066 5.798121 3.498729 44 H 6.490803 4.461887 5.034043 7.289016 6.983630 45 H 6.359038 6.879037 8.609541 6.922040 4.861912 46 H 4.573177 5.258364 6.231663 4.612095 3.718024 47 H 8.303660 8.740460 10.432151 8.663693 6.875382 48 H 7.050525 7.552845 8.595004 6.975252 6.140498 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299015 6.832944 4.530033 4.985248 22 C 6.664057 7.300774 1.373746 8.017091 8.567287 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806561 1.470229 9.274905 9.174916 25 C 4.906902 4.337292 7.253852 5.578281 5.069967 26 C 9.134334 9.162814 2.510949 10.499927 10.528423 27 C 8.129789 7.592941 2.482733 9.429865 8.963030 28 C 10.331744 10.158935 3.780363 11.689532 11.537146 29 C 9.451432 8.762196 3.762700 10.734375 10.121748 30 C 10.479808 9.985242 4.273612 11.801961 11.358468 31 C 11.825697 11.203402 5.702207 13.133294 12.566739 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139901 4.491908 3.634728 5.471531 5.748345 34 H 2.893779 4.122798 4.799493 4.169900 5.117262 35 H 4.547220 3.840708 4.099330 5.565014 4.988873 36 H 3.346743 3.011416 5.347139 4.128569 3.849932 37 H 4.530114 4.637500 4.293213 5.492591 5.581312 38 H 4.023044 2.901096 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699279 4.790504 7.109227 4.386674 5.355550 43 H 7.582526 8.339967 2.220426 8.924872 9.593251 44 H 5.794315 4.888781 7.956050 6.362372 5.527992 45 H 9.254823 9.552120 2.745107 10.623686 10.892624 46 H 7.371390 6.637313 2.671093 8.625695 7.994841 47 H 11.260839 11.187172 4.655543 12.627787 12.564465 48 H 9.793141 8.846784 4.630078 11.020858 10.172436 21 22 23 24 25 21 C 0.000000 22 C 6.881897 0.000000 23 C 5.063881 8.855659 0.000000 24 C 7.827622 2.538461 9.809948 0.000000 25 C 2.090980 7.665357 5.625292 7.948201 0.000000 26 C 8.869115 3.026383 11.110370 1.403718 9.062854 27 C 7.996373 3.776910 9.773109 1.403218 7.763392 28 C 9.908399 4.409871 12.216128 2.425840 9.888816 29 C 9.132455 4.958868 11.008137 2.426748 8.707944 30 C 10.032678 5.218559 12.175434 2.803578 9.731590 31 C 11.259278 6.623474 13.446253 4.232192 10.808429 32 H 4.945082 4.212171 4.845078 5.688501 6.036409 33 H 3.200938 3.826931 6.131358 4.664278 3.871316 34 H 2.646437 4.615829 5.108658 6.064877 4.137498 35 H 6.403972 4.873250 5.722726 4.902774 6.523931 36 H 6.147268 5.781243 4.315747 6.398493 6.582056 37 H 7.005554 4.632305 5.935098 5.352401 7.591964 38 H 3.674879 5.668577 5.125126 5.630431 3.138569 39 H 4.680242 7.284714 3.372950 7.430687 4.273565 40 H 5.044404 8.517358 2.162736 9.989483 6.329233 41 H 5.767358 9.439578 2.145524 9.847001 5.532914 42 H 1.081130 6.952292 5.157148 8.219132 3.150568 43 H 7.618039 1.080610 9.826925 2.948441 8.470728 44 H 3.136696 8.482496 6.216921 8.509222 1.081487 45 H 9.018219 2.729620 11.352676 2.165551 9.438678 46 H 7.395880 4.042903 8.870599 2.147512 7.057228 47 H 10.758801 5.069038 13.205098 3.408739 10.799437 48 H 9.461252 5.900691 11.162491 3.409931 8.811478 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452757 1.428615 32 H 6.808405 6.143532 8.076901 7.522888 8.394713 33 H 5.737265 4.985737 6.842638 6.223844 7.057540 34 H 7.087428 6.532003 8.309346 7.839607 8.647173 35 H 6.243213 4.689242 7.183887 5.876885 7.031754 36 H 7.694178 6.366653 8.754330 7.608172 8.721869 37 H 6.515652 5.540837 7.612571 6.793005 7.738450 38 H 6.950300 5.295645 7.808283 6.372828 7.561286 39 H 8.816587 7.037923 9.704901 8.114791 9.397449 40 H 11.155673 10.252749 12.394141 11.584679 12.596351 41 H 11.226103 9.504234 12.161903 10.585119 11.875160 42 H 9.192540 8.548008 10.311982 9.739929 10.566394 43 H 2.918969 4.322939 4.254899 5.323129 5.299482 44 H 9.622534 8.174593 10.336505 8.997660 10.053755 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410811 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795050 0.000000 33 H 8.375644 3.252962 0.000000 34 H 10.008988 2.605514 1.778923 0.000000 35 H 8.273435 3.059628 4.266718 4.747886 0.000000 36 H 10.001512 2.495852 4.718874 4.526874 1.776025 37 H 9.047400 2.476030 4.855840 4.878030 1.774296 38 H 8.729649 4.034592 2.598105 3.460081 3.490689 39 H 10.546904 4.319928 4.529529 4.581903 3.540353 40 H 13.954417 4.494531 6.149402 4.651210 6.434442 41 H 13.020486 5.807070 6.601173 6.116758 5.550741 42 H 11.839111 4.907537 3.584443 2.546365 6.838153 43 H 6.633718 5.144526 4.666041 5.396507 5.930010 44 H 11.033629 6.968096 4.765888 5.189771 7.119255 45 H 4.581220 6.840293 5.920875 7.093343 6.713333 46 H 4.596591 5.578239 4.518534 6.038791 3.823272 47 H 2.676191 8.953784 7.720513 9.141053 8.206135 48 H 2.676153 8.052309 6.726697 8.371828 6.088253 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822069 0.000000 39 H 3.174315 4.711906 2.413977 0.000000 40 H 4.929040 6.135528 6.056553 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410180 7.181038 4.505613 5.348154 4.682231 43 H 6.816213 5.593060 6.662758 8.345199 9.357186 44 H 7.267646 8.338406 3.663385 4.659110 7.148407 45 H 8.008001 6.736611 7.464745 9.317925 11.190499 46 H 5.532222 4.920523 4.403421 6.025999 9.500982 47 H 9.741802 8.530499 8.831852 10.759914 13.294360 48 H 7.851299 7.199924 6.471384 8.093541 11.928985 41 42 43 44 45 41 H 0.000000 42 H 6.227508 0.000000 43 H 10.484700 7.616161 0.000000 44 H 5.801605 4.167719 9.289873 0.000000 45 H 11.662307 9.219332 2.255150 10.080862 0.000000 46 H 8.488836 8.010690 4.795832 7.443708 4.298394 47 H 13.211268 11.115095 4.702438 11.253923 2.452105 48 H 10.531219 10.157236 6.345182 8.983295 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743430 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710114229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3000. Iteration 1 A^-1*A deviation from orthogonality is 4.45D-15 for 350 253. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000012 -0.000001523 -0.000000964 2 9 -0.000000084 -0.000000420 -0.000000392 3 9 -0.000000383 0.000001971 -0.000000068 4 8 -0.000000024 0.000000692 0.000000279 5 7 0.000000612 -0.000000161 0.000001394 6 7 -0.000000051 -0.000000321 -0.000000635 7 7 0.000000031 0.000000255 0.000001844 8 7 0.000000429 0.000000067 0.000002108 9 7 0.000000123 -0.000000526 0.000000058 10 6 0.000000047 0.000000248 0.000000049 11 6 -0.000000244 -0.000000016 -0.000000864 12 6 0.000000189 -0.000000238 0.000000695 13 6 -0.000000122 0.000000727 -0.000000042 14 6 -0.000000514 0.000000691 -0.000001339 15 6 -0.000000129 -0.000000572 -0.000000808 16 6 -0.000000141 0.000000372 -0.000000195 17 6 -0.000000253 0.000001547 0.000000167 18 6 0.000000052 -0.000001016 -0.000000633 19 6 -0.000000229 0.000000770 -0.000000227 20 6 -0.000000315 0.000001985 0.000000210 21 6 0.000000743 -0.000000398 0.000001729 22 6 0.000000080 -0.000001797 -0.000001059 23 6 -0.000000300 0.000001600 -0.000000058 24 6 -0.000000028 -0.000000981 -0.000000576 25 6 0.000000792 0.000000862 0.000002601 26 6 0.000000077 -0.000001593 -0.000000666 27 6 -0.000000051 -0.000000235 -0.000000236 28 6 0.000000142 -0.000001543 -0.000000422 29 6 -0.000000123 -0.000000086 -0.000000164 30 6 0.000000060 -0.000000731 -0.000000240 31 6 0.000000213 -0.000000603 -0.000000136 32 1 -0.000000232 -0.000000317 -0.000001031 33 1 0.000000288 -0.000000670 0.000000654 34 1 0.000000276 -0.000000819 0.000000348 35 1 -0.000000464 0.000001013 -0.000001127 36 1 -0.000000578 0.000001108 -0.000001314 37 1 -0.000000592 0.000000456 -0.000001894 38 1 0.000000054 0.000000875 0.000000858 39 1 -0.000000247 0.000001857 0.000000377 40 1 -0.000000208 0.000000466 -0.000000413 41 1 -0.000000402 0.000002611 0.000000337 42 1 0.000000545 -0.000000812 0.000001602 43 1 0.000000138 -0.000002342 -0.000001058 44 1 0.000000581 0.000000952 0.000002871 45 1 0.000000185 -0.000002200 -0.000000910 46 1 -0.000000096 0.000000296 -0.000000187 47 1 0.000000224 -0.000001994 -0.000000604 48 1 -0.000000058 0.000000493 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002871 RMS 0.000000900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000058 Search for a local minimum. Step number 245 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 7.82D-11 DEPred=-2.92D-11 R=-2.68D+00 Trust test=-2.68D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-6.66436754D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47671 0.52329 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 0.00000 -0.00000 2.60314 R12 2.50150 0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 0.00000 -0.00000 2.55787 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -3.13999 D115 3.14000 -0.00000 -0.00000 0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 -0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 -0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 -0.00000 0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.663666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595302 2.560097 2 9 0 -3.572668 -1.272260 1.666712 3 9 0 -6.950206 -1.307320 -1.571075 4 8 0 -0.926174 0.488292 -1.189489 5 7 0 -2.337246 2.045231 0.855968 6 7 0 1.552298 -0.731094 0.280554 7 7 0 -2.056186 2.825217 -0.211343 8 7 0 -3.813788 3.660738 0.926662 9 7 0 8.536337 1.812207 -1.368961 10 6 0 -1.598768 -0.113589 -0.111400 11 6 0 -0.842049 -1.436831 0.230531 12 6 0 -1.565813 0.843142 1.104098 13 6 0 -3.049143 -0.441383 -0.492668 14 6 0 -0.675952 -2.318594 -1.010144 15 6 0 0.497082 -1.198520 0.876667 16 6 0 -3.964459 -0.998947 0.401759 17 6 0 -3.519976 -0.193047 -1.784363 18 6 0 2.634597 -0.650795 1.128935 19 6 0 -5.275868 -1.299032 0.071121 20 6 0 -4.827797 -0.476988 -2.166572 21 6 0 -3.386776 2.555510 1.518547 22 6 0 2.388949 -1.078349 2.411133 23 6 0 -5.685240 -1.026160 -1.225827 24 6 0 3.909276 -0.131163 0.612459 25 6 0 -2.971903 3.777371 -0.126790 26 6 0 5.071605 -0.109670 1.399195 27 6 0 3.974877 0.359409 -0.700574 28 6 0 6.261746 0.388725 0.895842 29 6 0 5.160115 0.859873 -1.215752 30 6 0 6.313200 0.878173 -0.418289 31 6 0 7.538595 1.392812 -0.942209 32 1 0 -1.464040 -1.965964 0.958897 33 1 0 -0.528805 1.131598 1.293860 34 1 0 -1.974406 0.369034 1.996212 35 1 0 -0.042106 -1.822161 -1.746421 36 1 0 -1.646867 -2.529390 -1.465645 37 1 0 -0.212387 -3.269216 -0.733918 38 1 0 -1.187107 1.430087 -1.201676 39 1 0 -2.826933 0.228614 -2.503490 40 1 0 -5.949625 -1.729869 0.802059 41 1 0 -5.179904 -0.279693 -3.172798 42 1 0 -3.793322 2.101908 2.411748 43 1 0 3.058310 -1.114284 3.258707 44 1 0 -3.024272 4.579917 -0.849834 45 1 0 5.054328 -0.489644 2.415224 46 1 0 3.078617 0.343154 -1.310256 47 1 0 7.153829 0.399549 1.512863 48 1 0 5.198815 1.237953 -2.231876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610427 4.273331 6.297522 0.000000 5 N 5.076678 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336625 8.720845 3.129018 4.813276 7 N 5.930679 4.755641 6.548142 2.773971 1.351490 8 N 7.158657 4.994024 6.384152 4.783390 2.189757 9 N 9.352238 12.859131 15.798902 9.556363 11.101325 10 C 3.861744 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673149 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916996 14 C 3.916890 4.080605 6.379936 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231484 1.352148 3.591915 3.738332 3.481544 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261435 9.979455 4.399056 5.662357 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961504 3.835144 6.096330 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138957 5.874709 23 C 7.499629 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641534 11.139099 5.197338 6.619292 25 C 7.073812 5.392248 6.615658 4.016513 2.090195 26 C 4.702538 8.726204 12.441094 6.559894 7.734970 27 C 4.976473 8.076622 11.085720 4.927063 6.716227 28 C 6.077493 10.003440 13.546879 7.484966 8.757183 29 C 6.293999 9.440132 12.307837 6.097678 7.868132 30 C 6.766618 10.329665 13.491598 7.290767 8.821335 31 C 8.191202 11.720463 14.751662 8.516550 10.059390 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272553 3.896493 7.442484 2.595914 2.072904 34 H 3.416600 2.314488 6.347777 3.355846 2.059476 35 H 4.387106 4.941330 6.929477 2.535733 5.195846 36 H 4.784284 3.885968 5.443342 3.114814 5.176260 37 H 3.821654 4.587194 7.067395 3.851740 5.940212 38 H 5.206640 4.606651 6.390866 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869987 3.462482 6.119774 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183108 6.698337 44 H 8.006797 6.393881 7.112854 4.610724 3.131517 45 H 4.433281 8.694701 12.675489 7.051009 7.968201 46 H 4.908832 7.464013 10.167073 4.009239 6.076278 47 H 6.775795 10.857088 14.537808 8.520389 9.655064 48 H 7.117699 9.921646 12.430357 6.258119 8.184051 6 7 8 9 10 6 N 0.000000 7 N 5.090232 0.000000 8 N 6.964231 2.254399 0.000000 9 N 7.613546 10.703635 12.696950 0.000000 10 C 3.234835 2.975870 4.497713 10.392811 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588740 2.428883 3.608840 10.445504 1.547208 13 C 4.674939 3.425753 4.407559 11.835113 1.535057 14 C 3.025088 5.385343 7.024930 10.102402 2.553699 15 C 1.298968 4.888088 6.496036 8.873384 2.558503 16 C 5.524585 4.317595 4.691576 12.934757 2.577534 17 C 5.502848 3.704995 4.720978 12.228993 2.548756 18 C 1.377523 5.990196 7.759632 6.865595 4.443917 19 C 6.854944 5.239806 5.241082 14.231326 3.867771 20 C 6.838026 4.733847 5.264702 13.582219 3.844791 21 C 6.060432 2.199029 1.324460 12.290274 3.602469 22 C 2.315154 6.471045 7.945850 7.773983 4.816204 23 C 7.398527 5.388164 5.486579 14.502760 4.332895 24 C 2.454675 6.708619 8.609469 5.395591 5.555433 25 C 6.400045 1.323738 1.353564 11.740717 4.126173 26 C 3.744736 7.874821 9.663823 4.833288 6.839283 27 C 2.832084 6.534009 8.614520 4.833662 5.624622 28 C 4.879700 8.737868 10.593555 3.511325 7.940689 29 C 4.217399 7.546284 9.641873 3.511309 6.917349 30 C 5.073885 8.595372 10.588080 2.592014 7.979787 31 C 6.468531 9.728606 11.726584 1.163399 9.297898 32 H 3.329166 4.967445 6.097715 10.940797 2.143590 33 H 2.971093 2.732558 4.162030 9.472626 2.161034 34 H 4.073254 3.303456 3.919512 11.130268 2.194551 35 H 2.800211 5.292552 7.171690 9.324205 2.831203 36 H 4.064202 5.514765 6.981143 11.070522 2.769908 37 H 3.253511 6.388646 7.984477 10.137273 3.502509 38 H 3.791048 1.918970 4.050318 9.732387 1.934193 39 H 5.277272 3.548286 4.951696 11.529043 2.710643 40 H 7.586063 6.077389 5.799652 15.069928 4.730404 41 H 7.579706 5.307381 5.847977 13.991609 4.714263 42 H 6.414323 3.228223 2.153102 12.899542 4.011330 43 H 3.359212 7.329324 8.687060 7.745221 5.835015 44 H 7.101380 2.103291 2.150387 11.898630 4.960478 45 H 4.108446 8.273244 9.903786 5.634089 7.126636 46 H 2.452414 5.808136 7.969655 5.652280 4.850134 47 H 5.845861 9.678901 11.457207 3.494545 8.916810 48 H 4.846291 7.696557 9.852576 3.494774 7.247773 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587004 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582793 7.052456 5.333106 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711948 8.344802 6.612010 4.731268 27 C 5.224577 5.847228 7.072576 5.375662 4.124305 28 C 7.364727 7.843503 9.450380 7.687263 5.979220 29 C 6.587302 7.114779 8.343142 6.648654 5.509907 30 C 7.548364 8.024819 9.455168 7.708297 6.310055 31 C 8.922858 9.347714 10.754838 9.014319 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626444 43 H 4.948404 5.464099 7.199069 5.798118 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359034 6.879073 8.609553 6.922017 4.861909 46 H 4.573182 5.258310 6.231644 4.612132 3.718026 47 H 8.303658 8.740481 10.432159 8.663679 6.875380 48 H 7.050528 7.552800 8.594988 6.975281 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299013 6.832944 4.530033 4.985246 22 C 6.664059 7.300776 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174915 25 C 4.906907 4.337297 7.253849 5.578287 5.069973 26 C 9.134339 9.162819 2.510949 10.499932 10.528427 27 C 8.129780 7.592932 2.482733 9.429858 8.963023 28 C 10.331748 10.158939 3.780363 11.689535 11.537149 29 C 9.451423 8.762187 3.762700 10.734368 10.121741 30 C 10.479805 9.985239 4.273612 11.801959 11.358466 31 C 11.825693 11.203400 5.702207 13.133291 12.566737 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634726 5.471532 5.748345 34 H 2.893779 4.122798 4.799493 4.169900 5.117261 35 H 4.547220 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023046 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699276 4.790499 7.109228 4.386670 5.355545 43 H 7.582529 8.339969 2.220425 8.924874 9.593253 44 H 5.794321 4.888787 7.956046 6.362380 5.528000 45 H 9.254834 9.552130 2.745106 10.623694 10.892631 46 H 7.371373 6.637297 2.671093 8.625682 7.994829 47 H 11.260846 11.187179 4.655543 12.627793 12.564471 48 H 9.793127 8.846770 4.630079 11.020847 10.172425 21 22 23 24 25 21 C 0.000000 22 C 6.881906 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827617 2.538461 9.809947 0.000000 25 C 2.090980 7.665363 5.625299 7.948192 0.000000 26 C 8.869140 3.026384 11.110374 1.403718 9.062877 27 C 7.996329 3.776908 9.773103 1.403218 7.763339 28 C 9.908415 4.409872 12.216131 2.425840 9.888830 29 C 9.132410 4.958867 11.008130 2.426748 8.707889 30 C 10.032663 5.218558 12.175432 2.803577 9.731569 31 C 11.259259 6.623473 13.446251 4.232192 10.808404 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826937 6.131359 4.664272 3.871316 34 H 2.646437 4.615836 5.108658 6.064873 4.137499 35 H 6.403970 4.873248 5.722726 4.902777 6.523930 36 H 6.147267 5.781240 4.315747 6.398495 6.582058 37 H 7.005553 4.632299 5.935098 5.352404 7.591964 38 H 3.674878 5.668581 5.125128 5.630427 3.138569 39 H 4.680239 7.284716 3.372950 7.430686 4.273569 40 H 5.044405 8.517359 2.162736 9.989482 6.329240 41 H 5.767356 9.439580 2.145524 9.847001 5.532919 42 H 1.081130 6.952302 5.157143 8.219128 3.150568 43 H 7.618050 1.080610 9.826927 2.948440 8.470735 44 H 3.136696 8.482502 6.216929 8.509211 1.081487 45 H 9.018272 2.729622 11.352684 2.165551 9.438730 46 H 7.395806 4.042901 8.870588 2.147512 7.057140 47 H 10.758836 5.069039 13.205103 3.408739 10.799471 48 H 9.461184 5.900689 11.162481 3.409931 8.811393 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143535 8.076900 7.522891 8.394714 33 H 5.737284 4.985698 6.842650 6.223808 7.057528 34 H 7.087444 6.531976 8.309356 7.839580 8.647164 35 H 6.243202 4.689264 7.183879 5.876905 7.031760 36 H 7.694168 6.366671 8.754323 7.608190 8.721875 37 H 6.515633 5.540868 7.612559 6.793035 7.738458 38 H 6.950314 5.295614 7.808292 6.372799 7.561276 39 H 8.816592 7.037914 9.704905 8.114782 9.397447 40 H 11.155677 10.252742 12.394144 11.584672 12.596348 41 H 11.226106 9.504228 12.161906 10.585113 11.875158 42 H 9.192566 8.547968 10.312001 9.739889 10.566381 43 H 2.918971 4.322936 4.254899 5.323126 5.299480 44 H 9.622556 8.174536 10.336518 8.997600 10.053732 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375630 3.252961 0.000000 34 H 10.008978 2.605515 1.778923 0.000000 35 H 8.273442 3.059628 4.266718 4.747886 0.000000 36 H 10.001519 2.495852 4.718873 4.526875 1.776025 37 H 9.047410 2.476030 4.855839 4.878031 1.774296 38 H 8.729638 4.034592 2.598106 3.460081 3.490687 39 H 10.546901 4.319927 4.529530 4.581903 3.540352 40 H 13.954415 4.494531 6.149403 4.651210 6.434442 41 H 13.020484 5.807069 6.601174 6.116757 5.550740 42 H 11.839096 4.907537 3.584445 2.546366 6.838152 43 H 6.633716 5.144526 4.666048 5.396514 5.930007 44 H 11.033600 6.968098 4.765888 5.189772 7.119254 45 H 4.581220 6.840288 5.920917 7.093378 6.713310 46 H 4.596591 5.578245 4.518468 6.038745 3.823315 47 H 2.676191 8.953781 7.720538 9.141074 8.206121 48 H 2.676153 8.052313 6.726645 8.371788 6.088285 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174314 4.711905 2.413978 0.000000 40 H 4.929040 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348149 4.682228 43 H 6.816210 5.593054 6.662763 8.345201 9.357188 44 H 7.267649 8.338407 3.663386 4.659115 7.148415 45 H 8.007979 6.736573 7.464773 9.317935 11.190507 46 H 5.532256 4.920578 4.403364 6.025981 9.500971 47 H 9.741789 8.530475 8.831871 10.759922 13.294366 48 H 7.851327 7.199969 6.471338 8.093526 11.928974 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484702 7.616174 0.000000 44 H 5.801613 4.167719 9.289879 0.000000 45 H 11.662314 9.219386 2.255156 10.080914 0.000000 46 H 8.488825 8.010623 4.795828 7.443615 4.298394 47 H 13.211273 11.115130 4.702439 11.253957 2.452105 48 H 10.531209 10.157174 6.345178 8.983202 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710472760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2304 1860. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3367 448. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000038 -0.000001591 -0.000001054 2 9 -0.000000040 -0.000000398 -0.000000404 3 9 -0.000000398 0.000001974 -0.000000072 4 8 -0.000000065 0.000000793 0.000000325 5 7 0.000000276 -0.000000184 0.000001541 6 7 -0.000000222 -0.000000457 -0.000000584 7 7 0.000000535 0.000000556 0.000001517 8 7 0.000000766 -0.000000147 0.000002508 9 7 0.000000014 -0.000000592 0.000000100 10 6 -0.000000054 0.000000268 0.000000021 11 6 -0.000000197 0.000000001 -0.000000754 12 6 0.000000323 -0.000000525 0.000000562 13 6 -0.000000146 0.000000774 0.000000026 14 6 -0.000000482 0.000000692 -0.000001313 15 6 0.000000007 -0.000000522 -0.000000880 16 6 -0.000000131 0.000000399 -0.000000239 17 6 -0.000000214 0.000001566 0.000000228 18 6 -0.000000046 -0.000001024 -0.000000857 19 6 -0.000000194 0.000000778 -0.000000227 20 6 -0.000000323 0.000001993 0.000000161 21 6 0.000000360 -0.000000122 0.000001753 22 6 0.000000085 -0.000001764 -0.000000857 23 6 -0.000000319 0.000001571 -0.000000017 24 6 0.000000073 -0.000000950 -0.000000532 25 6 0.000000461 0.000000573 0.000002471 26 6 0.000000104 -0.000001576 -0.000000655 27 6 -0.000000073 -0.000000238 -0.000000291 28 6 0.000000100 -0.000001522 -0.000000382 29 6 -0.000000111 -0.000000128 -0.000000196 30 6 -0.000000049 -0.000000796 -0.000000185 31 6 0.000000452 -0.000000481 -0.000000227 32 1 -0.000000213 -0.000000314 -0.000001039 33 1 0.000000301 -0.000000628 0.000000640 34 1 0.000000243 -0.000000817 0.000000356 35 1 -0.000000496 0.000000992 -0.000001090 36 1 -0.000000561 0.000001089 -0.000001331 37 1 -0.000000607 0.000000457 -0.000001911 38 1 0.000000060 0.000000896 0.000000887 39 1 -0.000000249 0.000001873 0.000000362 40 1 -0.000000200 0.000000466 -0.000000419 41 1 -0.000000405 0.000002617 0.000000322 42 1 0.000000614 -0.000000776 0.000001478 43 1 0.000000185 -0.000002332 -0.000000992 44 1 0.000000621 0.000000936 0.000002869 45 1 0.000000160 -0.000002139 -0.000000885 46 1 -0.000000096 0.000000250 -0.000000199 47 1 0.000000232 -0.000001946 -0.000000593 48 1 -0.000000043 0.000000457 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002869 RMS 0.000000897 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 0.000000046 Search for a local minimum. Step number 246 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -1.68D-11 DEPred=-2.66D-11 R= 6.32D-01 Trust test= 6.32D-01 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.97289053D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57364 0.42636 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 -0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 -0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 -0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 0.00000 2.60314 R12 2.50150 0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 0.00000 2.95215 R17 2.92380 0.00000 -0.00000 0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 -0.00000 0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 -0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 -0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 -0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 -0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 -0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 -0.00000 0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 -0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 -0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 -0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 -0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 -0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 -0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 0.00000 -0.00000 1.86957 A3 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 -0.00000 -0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 -0.00000 0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 -0.00000 0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 0.00000 1.93151 A12 1.91931 -0.00000 -0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 -0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 -0.00000 -0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 -0.00000 0.00000 0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 -0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 -0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 -0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 -0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 -0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 -0.00000 0.00000 1.90543 A27 2.14799 0.00000 -0.00000 0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 -0.00000 0.00000 2.02909 A30 1.92604 0.00000 -0.00000 0.00000 0.00000 1.92604 A31 1.93093 0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 0.00000 0.00000 -0.00000 0.00000 1.91991 A33 1.89927 -0.00000 -0.00000 0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 -0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 -0.00000 0.00000 -0.00000 1.89053 A36 1.98159 0.00000 -0.00000 0.00000 0.00000 1.98159 A37 2.10868 -0.00000 0.00000 -0.00000 0.00000 2.10868 A38 2.19254 -0.00000 -0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 0.00000 -0.00000 0.00000 -0.00000 2.08306 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 0.00000 -0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 -0.00000 0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 A44 2.09197 -0.00000 -0.00000 0.00000 -0.00000 2.09197 A45 2.00005 -0.00000 -0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 -0.00000 0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 A49 2.11041 0.00000 -0.00000 0.00000 0.00000 2.11041 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 -0.00000 -0.00000 0.00000 -0.00000 2.06651 A52 2.12108 0.00000 -0.00000 0.00000 0.00000 2.12108 A53 2.09560 0.00000 0.00000 -0.00000 0.00000 2.09560 A54 1.92709 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.152157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595300 2.560096 2 9 0 -3.572668 -1.272265 1.666709 3 9 0 -6.950205 -1.307318 -1.571079 4 8 0 -0.926175 0.488297 -1.189486 5 7 0 -2.337249 2.045229 0.855975 6 7 0 1.552298 -0.731094 0.280553 7 7 0 -2.056189 2.825219 -0.211334 8 7 0 -3.813793 3.660734 0.926673 9 7 0 8.536341 1.812197 -1.368966 10 6 0 -1.598769 -0.113587 -0.111399 11 6 0 -0.842049 -1.436829 0.230528 12 6 0 -1.565815 0.843140 1.104101 13 6 0 -3.049142 -0.441381 -0.492668 14 6 0 -0.675951 -2.318590 -1.010148 15 6 0 0.497082 -1.198519 0.876665 16 6 0 -3.964459 -0.998948 0.401757 17 6 0 -3.519975 -0.193042 -1.784363 18 6 0 2.634597 -0.650793 1.128933 19 6 0 -5.275868 -1.299033 0.071117 20 6 0 -4.827796 -0.476983 -2.166574 21 6 0 -3.386780 2.555505 1.518554 22 6 0 2.388948 -1.078346 2.411132 23 6 0 -5.685239 -1.026158 -1.225831 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971907 3.777371 -0.126779 26 6 0 5.071600 -0.109649 1.399202 27 6 0 3.974884 0.359386 -0.700583 28 6 0 6.261742 0.388743 0.895848 29 6 0 5.160122 0.859847 -1.215762 30 6 0 6.313202 0.878168 -0.418292 31 6 0 7.538599 1.392805 -0.942213 32 1 0 -1.464039 -1.965965 0.958893 33 1 0 -0.528807 1.131597 1.293864 34 1 0 -1.974408 0.369030 1.996214 35 1 0 -0.042105 -1.822154 -1.746425 36 1 0 -1.646866 -2.529386 -1.465649 37 1 0 -0.212385 -3.269212 -0.733925 38 1 0 -1.187108 1.430092 -1.201671 39 1 0 -2.826933 0.228621 -2.503488 40 1 0 -5.949624 -1.729873 0.802053 41 1 0 -5.179902 -0.279685 -3.172799 42 1 0 -3.793325 2.101901 2.411754 43 1 0 3.058310 -1.114283 3.258707 44 1 0 -3.024278 4.579919 -0.849821 45 1 0 5.054318 -0.489603 2.415238 46 1 0 3.078628 0.343115 -1.310271 47 1 0 7.153820 0.399585 1.512876 48 1 0 5.198827 1.237909 -2.231893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076674 3.631710 6.197542 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129018 4.813279 7 N 5.930675 4.755641 6.548141 2.773972 1.351491 8 N 7.158653 4.994023 6.384151 4.783391 2.189757 9 N 9.352238 12.859134 15.798903 9.556366 11.101334 10 C 3.861742 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673145 2.969668 6.385352 2.407405 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916892 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231484 1.352148 3.591915 3.738332 3.481543 17 C 6.260152 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261436 9.979455 4.399056 5.662358 19 C 6.538939 2.333992 2.345268 4.868624 4.520572 20 C 7.406452 4.111189 2.355565 4.136317 4.658345 21 C 5.961500 3.835143 6.096329 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138956 5.874706 23 C 7.499629 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641536 11.139099 5.197339 6.619295 25 C 7.073808 5.392248 6.615657 4.016513 2.090195 26 C 4.702538 8.726203 12.441092 6.559889 7.734962 27 C 4.976474 8.076627 11.085722 4.927070 6.716246 28 C 6.077493 10.003439 13.546877 7.484963 8.757178 29 C 6.294000 9.440137 12.307838 6.097684 7.868151 30 C 6.766619 10.329667 13.491598 7.290769 8.821343 31 C 8.191203 11.720466 14.751663 8.516552 10.059398 32 H 2.768309 2.329923 6.077219 3.305788 4.106429 33 H 3.272549 3.896493 7.442484 2.595914 2.072904 34 H 3.416597 2.314489 6.347777 3.355846 2.059476 35 H 4.387107 4.941329 6.929476 2.535733 5.195846 36 H 4.784286 3.885967 5.443342 3.114814 5.176260 37 H 3.821657 4.587194 7.067395 3.851741 5.940212 38 H 5.206637 4.606651 6.390865 0.977350 2.436211 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451323 42 H 5.869982 3.462481 6.119773 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183106 6.698334 44 H 8.006793 6.393880 7.112852 4.610725 3.131517 45 H 4.433281 8.694697 12.675487 7.051001 7.968183 46 H 4.908833 7.464021 10.167076 4.009253 6.076309 47 H 6.775795 10.857085 14.537806 8.520384 9.655053 48 H 7.117699 9.921653 12.430359 6.258129 8.184078 6 7 8 9 10 6 N 0.000000 7 N 5.090235 0.000000 8 N 6.964234 2.254399 0.000000 9 N 7.613546 10.703645 12.696962 0.000000 10 C 3.234836 2.975870 4.497713 10.392813 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588743 2.428883 3.608840 10.445510 1.547208 13 C 4.674940 3.425752 4.407558 11.835115 1.535057 14 C 3.025086 5.385344 7.024930 10.102399 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524586 4.317595 4.691575 12.934759 2.577534 17 C 5.502848 3.704994 4.720977 12.228994 2.548756 18 C 1.377523 5.990197 7.759634 6.865595 4.443917 19 C 6.854945 5.239805 5.241081 14.231328 3.867771 20 C 6.838027 4.733846 5.264701 13.582220 3.844791 21 C 6.060435 2.199029 1.324460 12.290285 3.602469 22 C 2.315154 6.471043 7.945848 7.773983 4.816203 23 C 7.398527 5.388164 5.486578 14.502761 4.332895 24 C 2.454675 6.708623 8.609473 5.395591 5.555434 25 C 6.400048 1.323738 1.353564 11.740729 4.126173 26 C 3.744737 7.874812 9.663813 4.833288 6.839280 27 C 2.832083 6.534029 8.614543 4.833662 5.624628 28 C 4.879701 8.737863 10.593549 3.511325 7.940687 29 C 4.217398 7.546305 9.641896 3.511309 6.917355 30 C 5.073885 8.595380 10.588089 2.592014 7.979789 31 C 6.468531 9.728615 11.726595 1.163399 9.297900 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971097 2.732558 4.162030 9.472633 2.161034 34 H 4.073257 3.303456 3.919512 11.130274 2.194551 35 H 2.800210 5.292553 7.171690 9.324201 2.831203 36 H 4.064201 5.514766 6.981143 11.070519 2.769908 37 H 3.253509 6.388646 7.984477 10.137268 3.502509 38 H 3.791050 1.918970 4.050319 9.732392 1.934193 39 H 5.277272 3.548286 4.951696 11.529043 2.710643 40 H 7.586064 6.077388 5.799651 15.069929 4.730404 41 H 7.579706 5.307380 5.847976 13.991609 4.714263 42 H 6.414326 3.228223 2.153102 12.899552 4.011330 43 H 3.359212 7.329322 8.687057 7.745222 5.835013 44 H 7.101384 2.103291 2.150387 11.898643 4.960478 45 H 4.108448 8.273224 9.903763 5.634089 7.126629 46 H 2.452413 5.808171 7.969692 5.652281 4.850146 47 H 5.845862 9.678888 11.457193 3.494545 8.916806 48 H 4.846290 7.696589 9.852611 3.494774 7.247782 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439587 22 C 3.914446 4.587002 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582796 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172394 6.711942 8.344800 6.612014 4.731268 27 C 5.224576 5.847242 7.072581 5.375653 4.124304 28 C 7.364727 7.843500 9.450378 7.687266 5.979220 29 C 6.587301 7.114793 8.343146 6.648646 5.509907 30 C 7.548363 8.024825 9.455170 7.708295 6.310055 31 C 8.922858 9.347720 10.754840 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931636 6.400639 5.626444 43 H 4.948403 5.464097 7.199068 5.798119 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359036 6.879058 8.609548 6.922026 4.861910 46 H 4.573180 5.258333 6.231652 4.612115 3.718025 47 H 8.303659 8.740473 10.432156 8.663685 6.875381 48 H 7.050527 7.552820 8.594994 6.975268 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832945 4.530032 4.985246 22 C 6.664059 7.300776 1.373746 8.017093 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274905 9.174915 25 C 4.906907 4.337296 7.253851 5.578286 5.069972 26 C 9.134337 9.162817 2.510949 10.499930 10.528425 27 C 8.129784 7.592935 2.482733 9.429861 8.963025 28 C 10.331747 10.158937 3.780363 11.689534 11.537147 29 C 9.451427 8.762190 3.762700 10.734371 10.121743 30 C 10.479807 9.985240 4.273612 11.801960 11.358467 31 C 11.825695 11.203401 5.702208 13.133293 12.566737 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139902 4.491908 3.634728 5.471532 5.748345 34 H 2.893780 4.122798 4.799494 4.169900 5.117261 35 H 4.547220 3.840707 4.099330 5.565014 4.988872 36 H 3.346742 3.011415 5.347139 4.128568 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699276 4.790499 7.109230 4.386669 5.355544 43 H 7.582529 8.339968 2.220425 8.924874 9.593252 44 H 5.794320 4.888787 7.956047 6.362379 5.527999 45 H 9.254830 9.552126 2.745107 10.623691 10.892628 46 H 7.371380 6.637303 2.671093 8.625687 7.994833 47 H 11.260844 11.187176 4.655543 12.627791 12.564468 48 H 9.793133 8.846775 4.630079 11.020851 10.172429 21 22 23 24 25 21 C 0.000000 22 C 6.881904 0.000000 23 C 5.063879 8.855660 0.000000 24 C 7.827621 2.538461 9.809947 0.000000 25 C 2.090980 7.665361 5.625298 7.948196 0.000000 26 C 8.869131 3.026384 11.110372 1.403718 9.062867 27 C 7.996349 3.776909 9.773105 1.403218 7.763361 28 C 9.908410 4.409871 12.216129 2.425840 9.888824 29 C 9.132430 4.958867 11.008133 2.426748 8.707912 30 C 10.032671 5.218559 12.175433 2.803578 9.731578 31 C 11.259269 6.623474 13.446252 4.232193 10.808414 32 H 4.945082 4.212170 4.845078 5.688501 6.036411 33 H 3.200939 3.826935 6.131359 4.664276 3.871316 34 H 2.646437 4.615835 5.108658 6.064876 4.137499 35 H 6.403970 4.873249 5.722725 4.902775 6.523931 36 H 6.147266 5.781241 4.315746 6.398494 6.582058 37 H 7.005553 4.632301 5.935098 5.352401 7.591965 38 H 3.674879 5.668579 5.125127 5.630429 3.138569 39 H 4.680239 7.284715 3.372950 7.430686 4.273568 40 H 5.044403 8.517360 2.162736 9.989482 6.329239 41 H 5.767355 9.439579 2.145524 9.847001 5.532918 42 H 1.081130 6.952300 5.157142 8.219132 3.150568 43 H 7.618048 1.080610 9.826926 2.948441 8.470733 44 H 3.136696 8.482500 6.216928 8.509215 1.081487 45 H 9.018252 2.729621 11.352681 2.165551 9.438709 46 H 7.395838 4.042902 8.870592 2.147512 7.057177 47 H 10.758823 5.069038 13.205101 3.408739 10.799457 48 H 9.461214 5.900690 11.162484 3.409931 8.811429 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737277 4.985716 6.842646 6.223825 7.057534 34 H 7.087438 6.531989 8.309353 7.839593 8.647169 35 H 6.243206 4.689254 7.183882 5.876896 7.031757 36 H 7.694172 6.366663 8.754326 7.608182 8.721872 37 H 6.515641 5.540854 7.612563 6.793021 7.738454 38 H 6.950307 5.295626 7.808288 6.372811 7.561280 39 H 8.816589 7.037917 9.704903 8.114785 9.397447 40 H 11.155676 10.252745 12.394144 11.584675 12.596350 41 H 11.226104 9.504229 12.161904 10.585114 11.875158 42 H 9.192558 8.547987 10.311996 9.739908 10.566389 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622546 8.174560 10.336512 8.997625 10.053741 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375637 3.252961 0.000000 34 H 10.008984 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526874 1.776025 37 H 9.047405 2.476030 4.855840 4.878031 1.774296 38 H 8.729643 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319927 4.529529 4.581903 3.540352 40 H 13.954416 4.494531 6.149403 4.651211 6.434441 41 H 13.020484 5.807070 6.601174 6.116757 5.550740 42 H 11.839105 4.907536 3.584445 2.546366 6.838151 43 H 6.633717 5.144526 4.666046 5.396512 5.930008 44 H 11.033612 6.968098 4.765887 5.189772 7.119255 45 H 4.581221 6.840290 5.920900 7.093364 6.713320 46 H 4.596591 5.578242 4.518497 6.038765 3.823297 47 H 2.676191 8.953783 7.720529 9.141066 8.206126 48 H 2.676153 8.052311 6.726668 8.371806 6.088271 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929039 6.135528 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410176 7.181037 4.505612 5.348149 4.682227 43 H 6.816211 5.593056 6.662761 8.345200 9.357188 44 H 7.267649 8.338407 3.663386 4.659115 7.148413 45 H 8.007988 6.736588 7.464761 9.317931 11.190504 46 H 5.532241 4.920554 4.403387 6.025987 9.500976 47 H 9.741794 8.530484 8.831862 10.759918 13.294364 48 H 7.851315 7.199949 6.471357 8.093531 11.928979 41 42 43 44 45 41 H 0.000000 42 H 6.227502 0.000000 43 H 10.484701 7.616172 0.000000 44 H 5.801612 4.167719 9.289876 0.000000 45 H 11.662311 9.219366 2.255153 10.080892 0.000000 46 H 8.488829 8.010652 4.795830 7.443654 4.298394 47 H 13.211271 11.115119 4.702438 11.253942 2.452105 48 H 10.531212 10.157202 6.345180 8.983241 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709538350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 373 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 3.87D-15 for 350 253. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000040 -0.000001571 -0.000001047 2 9 -0.000000038 -0.000000397 -0.000000396 3 9 -0.000000379 0.000001977 -0.000000062 4 8 -0.000000092 0.000000843 0.000000314 5 7 0.000000418 -0.000000067 0.000001258 6 7 -0.000000012 -0.000000363 -0.000000680 7 7 0.000000347 0.000000379 0.000001881 8 7 0.000000565 0.000000151 0.000002444 9 7 0.000000139 -0.000000535 0.000000046 10 6 -0.000000056 0.000000348 0.000000065 11 6 -0.000000231 -0.000000002 -0.000000839 12 6 0.000000183 -0.000000317 0.000000592 13 6 -0.000000125 0.000000752 -0.000000010 14 6 -0.000000484 0.000000672 -0.000001320 15 6 -0.000000171 -0.000000617 -0.000000750 16 6 -0.000000130 0.000000379 -0.000000204 17 6 -0.000000249 0.000001564 0.000000197 18 6 0.000000027 -0.000001070 -0.000000640 19 6 -0.000000225 0.000000778 -0.000000250 20 6 -0.000000321 0.000001981 0.000000193 21 6 0.000000642 -0.000000449 0.000001753 22 6 0.000000073 -0.000001735 -0.000000984 23 6 -0.000000303 0.000001587 -0.000000053 24 6 0.000000015 -0.000000958 -0.000000563 25 6 0.000000641 0.000000485 0.000002350 26 6 0.000000082 -0.000001588 -0.000000690 27 6 -0.000000024 -0.000000224 -0.000000250 28 6 0.000000147 -0.000001484 -0.000000513 29 6 -0.000000014 -0.000000102 -0.000000124 30 6 0.000000077 -0.000000736 -0.000000247 31 6 0.000000049 -0.000000653 -0.000000054 32 1 -0.000000222 -0.000000324 -0.000001019 33 1 0.000000293 -0.000000668 0.000000635 34 1 0.000000262 -0.000000839 0.000000357 35 1 -0.000000486 0.000001007 -0.000001097 36 1 -0.000000569 0.000001092 -0.000001329 37 1 -0.000000600 0.000000445 -0.000001902 38 1 0.000000087 0.000000852 0.000000874 39 1 -0.000000249 0.000001864 0.000000369 40 1 -0.000000199 0.000000467 -0.000000411 41 1 -0.000000397 0.000002612 0.000000334 42 1 0.000000544 -0.000000789 0.000001567 43 1 0.000000133 -0.000002331 -0.000001053 44 1 0.000000590 0.000000974 0.000002864 45 1 0.000000175 -0.000002175 -0.000000894 46 1 -0.000000104 0.000000287 -0.000000198 47 1 0.000000213 -0.000001986 -0.000000610 48 1 -0.000000063 0.000000482 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002864 RMS 0.000000896 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 0.000000024 Search for a local minimum. Step number 247 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -3.50D-11 DEPred=-9.15D-12 R= 3.83D+00 Trust test= 3.83D+00 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-9.87202496D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 -0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 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0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 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1.13171 -0.00000 0.00000 -0.00000 -0.00000 1.13171 D48 -3.09828 -0.00000 0.00000 -0.00000 -0.00000 -3.09828 D49 0.04798 0.00000 0.00000 -0.00000 -0.00000 0.04798 D50 1.12400 0.00000 0.00000 0.00000 0.00000 1.12400 D51 -2.01293 0.00000 0.00000 0.00000 0.00000 -2.01293 D52 -0.98887 -0.00000 0.00000 0.00000 0.00000 -0.98887 D53 2.15738 -0.00000 0.00000 0.00000 0.00000 2.15738 D54 1.12337 0.00000 0.00000 -0.00000 -0.00000 1.12337 D55 -0.97954 0.00000 0.00000 -0.00000 -0.00000 -0.97954 D56 -3.06759 0.00000 0.00000 -0.00000 -0.00000 -3.06759 D57 -1.07617 -0.00000 0.00000 -0.00000 -0.00000 -1.07617 D58 3.10410 -0.00000 0.00000 -0.00000 -0.00000 3.10410 D59 1.01605 -0.00000 0.00000 -0.00000 -0.00000 1.01605 D60 -3.12209 0.00000 0.00000 -0.00000 -0.00000 -3.12209 D61 1.05818 0.00000 0.00000 -0.00000 -0.00000 1.05818 D62 -1.02986 0.00000 0.00000 -0.00000 -0.00000 -1.02986 D63 1.92775 0.00000 0.00000 0.00001 0.00001 1.92776 D64 -1.24532 0.00000 0.00000 0.00001 0.00001 -1.24531 D65 -2.17289 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D102 0.00979 0.00000 0.00000 0.00001 0.00001 0.00979 D103 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00348 D104 -3.13265 0.00000 0.00000 0.00001 0.00001 -3.13265 D105 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D106 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D108 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 -0.00000 -0.00000 3.13437 D112 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.220087D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595304 2.560099 2 9 0 -3.572669 -1.272255 1.666716 3 9 0 -6.950207 -1.307322 -1.571071 4 8 0 -0.926174 0.488286 -1.189492 5 7 0 -2.337243 2.045233 0.855961 6 7 0 1.552297 -0.731093 0.280557 7 7 0 -2.056182 2.825216 -0.211352 8 7 0 -3.813785 3.660741 0.926649 9 7 0 8.536334 1.812216 -1.368958 10 6 0 -1.598768 -0.113591 -0.111400 11 6 0 -0.842050 -1.436832 0.230534 12 6 0 -1.565812 0.843144 1.104094 13 6 0 -3.049143 -0.441385 -0.492667 14 6 0 -0.675953 -2.318599 -1.010138 15 6 0 0.497081 -1.198520 0.876670 16 6 0 -3.964459 -0.998945 0.401762 17 6 0 -3.519976 -0.193052 -1.784362 18 6 0 2.634597 -0.650795 1.128936 19 6 0 -5.275869 -1.299030 0.071125 20 6 0 -4.827797 -0.476994 -2.166571 21 6 0 -3.386774 2.555514 1.518537 22 6 0 2.388950 -1.078351 2.411134 23 6 0 -5.685240 -1.026162 -1.225824 24 6 0 3.909276 -0.131163 0.612461 25 6 0 -2.971898 3.777371 -0.126803 26 6 0 5.071612 -0.109697 1.399187 27 6 0 3.974868 0.359438 -0.700562 28 6 0 6.261752 0.388700 0.895835 29 6 0 5.160105 0.859905 -1.215740 30 6 0 6.313197 0.878178 -0.418287 31 6 0 7.538592 1.392820 -0.942206 32 1 0 -1.464041 -1.965963 0.958902 33 1 0 -0.528803 1.131600 1.293855 34 1 0 -1.974405 0.369040 1.996210 35 1 0 -0.042107 -1.822168 -1.746417 36 1 0 -1.646868 -2.529396 -1.465638 37 1 0 -0.212388 -3.269221 -0.733909 38 1 0 -1.187106 1.430082 -1.201682 39 1 0 -2.826933 0.228605 -2.503491 40 1 0 -5.949626 -1.729865 0.802064 41 1 0 -5.179904 -0.279702 -3.172797 42 1 0 -3.793321 2.101916 2.411739 43 1 0 3.058312 -1.114285 3.258708 44 1 0 -3.024266 4.579915 -0.849849 45 1 0 5.054341 -0.489695 2.415206 46 1 0 3.078603 0.343203 -1.310237 47 1 0 7.153840 0.399504 1.512847 48 1 0 5.198799 1.238007 -2.231856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439095 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610429 4.273331 6.297522 0.000000 5 N 5.076683 3.631711 6.197544 2.932419 0.000000 6 N 2.562273 5.336625 8.720844 3.129017 4.813273 7 N 5.930684 4.755643 6.548144 2.773972 1.351490 8 N 7.158663 4.994025 6.384152 4.783390 2.189757 9 N 9.352237 12.859130 15.798902 9.556362 11.101316 10 C 3.861746 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369626 2.393664 3.840773 12 C 3.673153 2.969668 6.385352 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916996 14 C 3.916888 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231485 1.352149 3.591915 3.738332 3.481544 17 C 6.260154 3.616268 3.612973 2.746980 3.657880 18 C 2.537916 6.261435 9.979455 4.399057 5.662356 19 C 6.538940 2.333991 2.345268 4.868624 4.520574 20 C 7.406453 4.111189 2.355565 4.136316 4.658347 21 C 5.961510 3.835144 6.096330 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138960 5.874712 23 C 7.499630 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641534 11.139099 5.197338 6.619289 25 C 7.073817 5.392249 6.615660 4.016513 2.090195 26 C 4.702538 8.726208 12.441095 6.559899 7.734982 27 C 4.976473 8.076617 11.085717 4.927055 6.716205 28 C 6.077493 10.003442 13.546880 7.484970 8.757191 29 C 6.293999 9.440127 12.307834 6.097670 7.868111 30 C 6.766618 10.329663 13.491598 7.290766 8.821329 31 C 8.191202 11.720462 14.751662 8.516549 10.059382 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272558 3.896494 7.442484 2.595914 2.072904 34 H 3.416605 2.314489 6.347778 3.355846 2.059476 35 H 4.387105 4.941331 6.929477 2.535732 5.195846 36 H 4.784283 3.885969 5.443343 3.114813 5.176261 37 H 3.821650 4.587195 7.067395 3.851740 5.940212 38 H 5.206643 4.606651 6.390866 0.977350 2.436210 39 H 6.469806 4.494366 4.497763 2.325276 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225283 41 H 8.361934 5.195118 2.599135 4.755788 5.451325 42 H 5.869992 3.462481 6.119773 4.877827 2.131624 43 H 2.446470 6.821239 11.114606 6.183110 6.698340 44 H 8.006801 6.393882 7.112857 4.610724 3.131517 45 H 4.433281 8.694708 12.675492 7.051018 7.968226 46 H 4.908832 7.464005 10.167069 4.009223 6.076241 47 H 6.775795 10.857092 14.537811 8.520396 9.655081 48 H 7.117698 9.921639 12.430353 6.258107 8.184018 6 7 8 9 10 6 N 0.000000 7 N 5.090229 0.000000 8 N 6.964228 2.254399 0.000000 9 N 7.613547 10.703626 12.696940 0.000000 10 C 3.234834 2.975870 4.497713 10.392808 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588737 2.428883 3.608840 10.445498 1.547209 13 C 4.674938 3.425754 4.407558 11.835111 1.535057 14 C 3.025089 5.385344 7.024930 10.102406 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524584 4.317597 4.691576 12.934756 2.577534 17 C 5.502847 3.704996 4.720978 12.228993 2.548756 18 C 1.377523 5.990195 7.759632 6.865595 4.443917 19 C 6.854944 5.239808 5.241082 14.231326 3.867771 20 C 6.838026 4.733849 5.264702 13.582219 3.844791 21 C 6.060429 2.199029 1.324460 12.290265 3.602469 22 C 2.315154 6.471048 7.945855 7.773982 4.816206 23 C 7.398526 5.388166 5.486579 14.502760 4.332896 24 C 2.454675 6.708616 8.609466 5.395591 5.555432 25 C 6.400041 1.323738 1.353564 11.740706 4.126173 26 C 3.744735 7.874833 9.663838 4.833288 6.839287 27 C 2.832085 6.533984 8.614495 4.833662 5.624614 28 C 4.879700 8.737877 10.593566 3.511325 7.940692 29 C 4.217400 7.546260 9.641847 3.511309 6.917342 30 C 5.073885 8.595364 10.588072 2.592014 7.979786 31 C 6.468531 9.728597 11.726575 1.163399 9.297896 32 H 3.329166 4.967446 6.097715 10.940798 2.143590 33 H 2.971090 2.732558 4.162031 9.472619 2.161034 34 H 4.073252 3.303456 3.919512 11.130262 2.194551 35 H 2.800213 5.292552 7.171689 9.324209 2.831203 36 H 4.064203 5.514766 6.981143 11.070526 2.769908 37 H 3.253513 6.388646 7.984477 10.137279 3.502509 38 H 3.791046 1.918970 4.050318 9.732383 1.934193 39 H 5.277271 3.548288 4.951696 11.529042 2.710643 40 H 7.586063 6.077391 5.799653 15.069927 4.730404 41 H 7.579705 5.307383 5.847977 13.991609 4.714263 42 H 6.414320 3.228223 2.153102 12.899534 4.011330 43 H 3.359212 7.329327 8.687064 7.745219 5.835016 44 H 7.101377 2.103291 2.150387 11.898618 4.960478 45 H 4.108444 8.273269 9.903817 5.634089 7.126644 46 H 2.452417 5.808093 7.969612 5.652281 4.850120 47 H 5.845860 9.678918 11.457229 3.494545 8.916815 48 H 4.846293 7.696520 9.852536 3.494774 7.247763 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814344 4.491182 17 C 3.574644 3.638083 1.397080 3.633984 4.922276 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587007 6.197631 4.757830 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582791 7.052456 5.333107 3.584987 25 C 5.643744 3.478775 4.235295 6.573621 6.148192 26 C 6.172392 6.711957 8.344805 6.612004 4.731267 27 C 5.224579 5.847212 7.072571 5.375673 4.124306 28 C 7.364726 7.843509 9.450382 7.687259 5.979219 29 C 6.587304 7.114764 8.343137 6.648664 5.509908 30 C 7.548364 8.024815 9.455167 7.708300 6.310055 31 C 8.922859 9.347709 10.754837 9.014322 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797431 1.092979 3.466707 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788215 3.750410 39 H 3.766740 3.870756 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626444 43 H 4.948404 5.464102 7.199070 5.798116 3.498729 44 H 6.490804 4.461888 5.034049 7.289017 6.983629 45 H 6.359032 6.879091 8.609559 6.922004 4.861908 46 H 4.573184 5.258281 6.231634 4.612151 3.718027 47 H 8.303657 8.740493 10.432164 8.663671 6.875380 48 H 7.050530 7.552777 8.594980 6.975296 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832943 4.530033 4.985246 22 C 6.664060 7.300777 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174915 25 C 4.906909 4.337298 7.253849 5.578289 5.069974 26 C 9.134342 9.162822 2.510949 10.499934 10.528430 27 C 8.129775 7.592928 2.482733 9.429854 8.963019 28 C 10.331750 10.158941 3.780362 11.689537 11.537151 29 C 9.451419 8.762183 3.762700 10.734364 10.121738 30 C 10.479804 9.985239 4.273612 11.801958 11.358466 31 C 11.825692 11.203399 5.702207 13.133290 12.566736 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634726 5.471532 5.748346 34 H 2.893780 4.122798 4.799492 4.169901 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492592 5.581312 38 H 4.023046 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699275 4.790498 7.109228 4.386669 5.355544 43 H 7.582530 8.339970 2.220425 8.924874 9.593253 44 H 5.794322 4.888789 7.956045 6.362382 5.528002 45 H 9.254840 9.552135 2.745106 10.623699 10.892635 46 H 7.371365 6.637289 2.671093 8.625676 7.994823 47 H 11.260851 11.187183 4.655543 12.627797 12.564474 48 H 9.793120 8.846763 4.630079 11.020841 10.172420 21 22 23 24 25 21 C 0.000000 22 C 6.881910 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827614 2.538461 9.809947 0.000000 25 C 2.090980 7.665367 5.625301 7.948188 0.000000 26 C 8.869153 3.026384 11.110376 1.403718 9.062890 27 C 7.996307 3.776907 9.773100 1.403218 7.763312 28 C 9.908425 4.409872 12.216132 2.425840 9.888840 29 C 9.132387 4.958866 11.008127 2.426748 8.707862 30 C 10.032656 5.218558 12.175431 2.803577 9.731561 31 C 11.259251 6.623473 13.446251 4.232192 10.808393 32 H 4.945083 4.212170 4.845077 5.688501 6.036412 33 H 3.200939 3.826941 6.131360 4.664270 3.871316 34 H 2.646437 4.615839 5.108658 6.064871 4.137499 35 H 6.403969 4.873247 5.722726 4.902778 6.523930 36 H 6.147267 5.781239 4.315747 6.398496 6.582059 37 H 7.005553 4.632297 5.935099 5.352405 7.591964 38 H 3.674878 5.668584 5.125128 5.630426 3.138569 39 H 4.680239 7.284717 3.372950 7.430686 4.273570 40 H 5.044405 8.517360 2.162736 9.989481 6.329242 41 H 5.767355 9.439580 2.145524 9.847001 5.532921 42 H 1.081130 6.952306 5.157141 8.219126 3.150568 43 H 7.618054 1.080610 9.826927 2.948440 8.470738 44 H 3.136696 8.482505 6.216932 8.509207 1.081487 45 H 9.018300 2.729623 11.352687 2.165551 9.438759 46 H 7.395768 4.042900 8.870582 2.147512 7.057094 47 H 10.758855 5.069039 13.205106 3.408739 10.799491 48 H 9.461149 5.900688 11.162476 3.409931 8.811351 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143537 8.076899 7.522892 8.394714 33 H 5.737295 4.985678 6.842657 6.223790 7.057522 34 H 7.087452 6.531961 8.309361 7.839566 8.647159 35 H 6.243196 4.689276 7.183876 5.876916 7.031763 36 H 7.694162 6.366681 8.754319 7.608199 8.721877 37 H 6.515623 5.540884 7.612552 6.793050 7.738462 38 H 6.950322 5.295599 7.808298 6.372784 7.561273 39 H 8.816595 7.037909 9.704907 8.114778 9.397446 40 H 11.155679 10.252738 12.394146 11.584669 12.596347 41 H 11.226108 9.504225 12.161908 10.585110 11.875158 42 H 9.192579 8.547947 10.312010 9.739868 10.566375 43 H 2.918971 4.322934 4.254899 5.323124 5.299479 44 H 9.622570 8.174509 10.336528 8.997571 10.053722 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375624 3.252962 0.000000 34 H 10.008973 2.605516 1.778923 0.000000 35 H 8.273446 3.059628 4.266717 4.747886 0.000000 36 H 10.001522 2.495852 4.718873 4.526875 1.776026 37 H 9.047415 2.476030 4.855839 4.878031 1.774296 38 H 8.729635 4.034592 2.598107 3.460081 3.490686 39 H 10.546901 4.319926 4.529530 4.581903 3.540351 40 H 13.954414 4.494531 6.149403 4.651211 6.434443 41 H 13.020484 5.807069 6.601174 6.116758 5.550740 42 H 11.839089 4.907537 3.584446 2.546366 6.838151 43 H 6.633715 5.144525 4.666052 5.396517 5.930006 44 H 11.033589 6.968098 4.765887 5.189772 7.119254 45 H 4.581221 6.840285 5.920940 7.093395 6.713298 46 H 4.596591 5.578248 4.518434 6.038720 3.823338 47 H 2.676191 8.953780 7.720552 9.141085 8.206113 48 H 2.676153 8.052316 6.726618 8.371768 6.088302 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348148 4.682227 43 H 6.816209 5.593052 6.662766 8.345202 9.357188 44 H 7.267649 8.338407 3.663386 4.659117 7.148417 45 H 8.007967 6.736552 7.464789 9.317940 11.190511 46 H 5.532274 4.920608 4.403335 6.025972 9.500965 47 H 9.741781 8.530462 8.831882 10.759926 13.294369 48 H 7.851342 7.199992 6.471316 8.093519 11.928969 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484703 7.616178 0.000000 44 H 5.801615 4.167719 9.289882 0.000000 45 H 11.662317 9.219413 2.255159 10.080944 0.000000 46 H 8.488820 8.010587 4.795826 7.443567 4.298394 47 H 13.211277 11.115149 4.702440 11.253978 2.452106 48 H 10.531205 10.157142 6.345176 8.983156 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710578220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1480. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2469 2095. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000020 -0.000001614 -0.000001124 2 9 -0.000000008 -0.000000383 -0.000000430 3 9 -0.000000401 0.000001975 -0.000000071 4 8 -0.000000057 0.000000863 0.000000330 5 7 0.000000276 -0.000000226 0.000001467 6 7 -0.000000264 -0.000000495 -0.000000614 7 7 0.000000644 0.000000612 0.000001597 8 7 0.000000890 -0.000000036 0.000002550 9 7 0.000000137 -0.000000543 0.000000047 10 6 -0.000000076 0.000000302 0.000000012 11 6 -0.000000173 0.000000009 -0.000000696 12 6 0.000000316 -0.000000547 0.000000516 13 6 -0.000000164 0.000000770 0.000000065 14 6 -0.000000471 0.000000692 -0.000001292 15 6 -0.000000034 -0.000000530 -0.000000861 16 6 -0.000000124 0.000000403 -0.000000221 17 6 -0.000000223 0.000001571 0.000000219 18 6 -0.000000045 -0.000001048 -0.000000845 19 6 -0.000000187 0.000000782 -0.000000235 20 6 -0.000000328 0.000001992 0.000000151 21 6 0.000000310 -0.000000143 0.000001734 22 6 0.000000064 -0.000001743 -0.000000802 23 6 -0.000000322 0.000001567 -0.000000023 24 6 0.000000061 -0.000000940 -0.000000556 25 6 0.000000285 0.000000451 0.000002407 26 6 0.000000224 -0.000001566 -0.000000640 27 6 -0.000000016 -0.000000180 -0.000000382 28 6 0.000000152 -0.000001402 -0.000000680 29 6 0.000000151 -0.000000120 -0.000000038 30 6 0.000000149 -0.000000722 -0.000000260 31 6 -0.000000147 -0.000000727 0.000000034 32 1 -0.000000213 -0.000000314 -0.000001039 33 1 0.000000303 -0.000000635 0.000000633 34 1 0.000000230 -0.000000829 0.000000365 35 1 -0.000000502 0.000000991 -0.000001086 36 1 -0.000000560 0.000001082 -0.000001342 37 1 -0.000000614 0.000000457 -0.000001917 38 1 0.000000071 0.000000887 0.000000891 39 1 -0.000000251 0.000001875 0.000000364 40 1 -0.000000197 0.000000466 -0.000000417 41 1 -0.000000403 0.000002617 0.000000323 42 1 0.000000602 -0.000000782 0.000001489 43 1 0.000000205 -0.000002329 -0.000000971 44 1 0.000000633 0.000000922 0.000002886 45 1 0.000000137 -0.000002137 -0.000000847 46 1 -0.000000119 0.000000237 -0.000000200 47 1 0.000000163 -0.000001957 -0.000000592 48 1 -0.000000085 0.000000426 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002886 RMS 0.000000897 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 0.000000053 Search for a local minimum. Step number 248 out of a maximum of 288 All quantities 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= 3.64D-11 DEPred=-7.22D-12 R=-5.04D+00 Trust test=-5.04D+00 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-4.84486567D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A59 2.25449 0.00000 0.00000 0.00000 0.00000 2.25450 A60 2.06900 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 -0.00000 0.00000 0.00000 0.00000 2.12519 A64 2.08611 0.00000 0.00000 -0.00000 -0.00000 2.08611 A65 2.07189 -0.00000 0.00000 -0.00000 -0.00000 2.07189 A66 2.00203 0.00000 0.00000 0.00000 0.00000 2.00203 A67 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 -0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 -0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10173 -0.00000 0.00000 0.00000 0.00000 2.10173 A71 2.07155 0.00000 0.00000 -0.00000 -0.00000 2.07155 A72 2.11072 -0.00000 0.00000 0.00000 0.00000 2.11072 A73 2.07413 0.00000 0.00000 -0.00000 -0.00000 2.07413 A74 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A75 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A76 2.09851 -0.00000 0.00000 -0.00000 -0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00001 0.00001 3.12069 D3 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D4 3.13417 -0.00000 0.00000 0.00001 0.00001 3.13417 D5 -2.80321 0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 -0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 -0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 -0.00000 0.00000 -0.00000 -0.00000 3.11056 D9 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 -0.00000 0.00000 0.00000 0.00000 -0.98617 D11 1.10083 0.00000 0.00000 0.00000 0.00000 1.10084 D12 -3.12433 -0.00000 0.00000 0.00000 0.00000 -3.12433 D13 2.11781 0.00000 0.00000 0.00000 0.00000 2.11781 D14 -2.07837 0.00000 0.00000 0.00000 0.00000 -2.07837 D15 -0.02035 0.00000 0.00000 0.00000 0.00000 -0.02035 D16 -0.00451 -0.00000 0.00000 0.00000 0.00000 -0.00451 D17 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D18 -3.11162 -0.00000 0.00000 -0.00000 -0.00000 -3.11163 D19 0.03714 0.00000 0.00000 -0.00000 -0.00000 0.03714 D20 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D21 -3.11986 -0.00000 0.00000 -0.00001 -0.00001 -3.11987 D22 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D23 -3.13388 0.00000 0.00000 -0.00000 -0.00000 -3.13389 D24 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D25 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D26 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D27 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00822 -0.00000 0.00000 -0.00000 -0.00000 -0.00823 D29 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D30 -0.92512 -0.00000 0.00000 -0.00000 -0.00000 -0.92512 D31 1.24543 -0.00000 0.00000 -0.00000 -0.00000 1.24543 D32 -2.98993 -0.00000 0.00000 -0.00000 -0.00000 -2.98994 D33 -2.99522 -0.00000 0.00000 -0.00000 -0.00000 -2.99523 D34 -0.82468 0.00000 0.00000 -0.00000 -0.00000 -0.82468 D35 1.22314 -0.00000 0.00000 -0.00000 -0.00000 1.22314 D36 1.17134 0.00000 0.00000 -0.00000 -0.00000 1.17134 D37 -2.94130 0.00000 0.00000 -0.00000 -0.00000 -2.94130 D38 -0.89348 0.00000 0.00000 -0.00000 -0.00000 -0.89348 D39 1.15900 0.00000 0.00000 0.00000 0.00000 1.15900 D40 -0.92547 -0.00000 0.00000 0.00000 0.00000 -0.92547 D41 -3.02598 -0.00000 0.00000 0.00000 0.00000 -3.02598 D42 -3.07281 0.00000 0.00000 0.00000 0.00000 -3.07281 D43 1.12590 0.00000 0.00000 0.00000 0.00000 1.12590 D44 -0.97461 0.00000 0.00000 0.00000 0.00000 -0.97461 D45 -0.96650 0.00000 0.00000 0.00000 0.00000 -0.96650 D46 -3.05097 0.00000 0.00000 0.00000 0.00000 -3.05097 D47 1.13171 0.00000 0.00000 0.00000 0.00000 1.13171 D48 -3.09828 0.00000 0.00000 0.00000 0.00000 -3.09827 D49 0.04798 0.00000 0.00000 0.00000 0.00000 0.04798 D50 1.12400 -0.00000 0.00000 -0.00000 -0.00000 1.12400 D51 -2.01293 -0.00000 0.00000 -0.00000 -0.00000 -2.01293 D52 -0.98887 0.00000 0.00000 0.00000 0.00000 -0.98887 D53 2.15738 0.00000 0.00000 -0.00000 -0.00000 2.15738 D54 1.12337 -0.00000 0.00000 0.00000 0.00000 1.12337 D55 -0.97954 -0.00000 0.00000 0.00000 0.00000 -0.97954 D56 -3.06759 -0.00000 0.00000 0.00000 0.00000 -3.06759 D57 -1.07617 0.00000 0.00000 0.00000 0.00000 -1.07617 D58 3.10410 0.00000 0.00000 0.00000 0.00000 3.10410 D59 1.01605 0.00000 0.00000 0.00000 0.00000 1.01605 D60 -3.12209 -0.00000 0.00000 0.00000 0.00000 -3.12209 D61 1.05818 -0.00000 0.00000 0.00000 0.00000 1.05818 D62 -1.02986 -0.00000 0.00000 0.00000 0.00000 -1.02986 D63 1.92776 -0.00000 0.00000 -0.00002 -0.00002 1.92775 D64 -1.24531 -0.00000 0.00000 -0.00001 -0.00001 -1.24533 D65 -2.17288 -0.00000 0.00000 -0.00002 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D84 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D85 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D86 -3.13714 0.00000 0.00000 -0.00001 -0.00001 -3.13715 D87 3.13896 0.00000 0.00000 0.00000 0.00000 3.13897 D88 0.00102 -0.00000 0.00000 -0.00001 -0.00001 0.00102 D89 -3.06416 -0.00000 0.00000 -0.00008 -0.00008 -3.06424 D90 0.07829 -0.00000 0.00000 -0.00008 -0.00008 0.07821 D91 0.08100 -0.00000 0.00000 -0.00009 -0.00009 0.08091 D92 -3.05973 -0.00000 0.00000 -0.00009 -0.00009 -3.05982 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D95 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D101 -3.13727 0.00000 0.00000 -0.00000 -0.00000 -3.13727 D102 0.00979 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0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.067186D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763579 -1.595296 2.560091 2 9 0 -3.572667 -1.272275 1.666702 3 9 0 -6.950203 -1.307312 -1.571088 4 8 0 -0.926175 0.488308 -1.189481 5 7 0 -2.337254 2.045224 0.855989 6 7 0 1.552301 -0.731095 0.280548 7 7 0 -2.056198 2.825220 -0.211316 8 7 0 -3.813801 3.660726 0.926698 9 7 0 8.536349 1.812177 -1.368973 10 6 0 -1.598769 -0.113584 -0.111398 11 6 0 -0.842047 -1.436827 0.230522 12 6 0 -1.565817 0.843136 1.104108 13 6 0 -3.049142 -0.441377 -0.492670 14 6 0 -0.675948 -2.318581 -1.010160 15 6 0 0.497083 -1.198519 0.876660 16 6 0 -3.964458 -0.998951 0.401751 17 6 0 -3.519975 -0.193030 -1.784363 18 6 0 2.634598 -0.650791 1.128931 19 6 0 -5.275866 -1.299036 0.071109 20 6 0 -4.827795 -0.476971 -2.166576 21 6 0 -3.386785 2.555495 1.518573 22 6 0 2.388947 -1.078341 2.411130 23 6 0 -5.685237 -1.026153 -1.225837 24 6 0 3.909279 -0.131163 0.612456 25 6 0 -2.971918 3.777369 -0.126755 26 6 0 5.071589 -0.109599 1.399218 27 6 0 3.974900 0.359332 -0.700605 28 6 0 6.261731 0.388788 0.895863 29 6 0 5.160141 0.859788 -1.215786 30 6 0 6.313207 0.878157 -0.418297 31 6 0 7.538605 1.392789 -0.942219 32 1 0 -1.464037 -1.965968 0.958884 33 1 0 -0.528810 1.131594 1.293873 34 1 0 -1.974409 0.369019 1.996218 35 1 0 -0.042103 -1.822141 -1.746433 36 1 0 -1.646863 -2.529375 -1.465662 37 1 0 -0.212382 -3.269204 -0.733942 38 1 0 -1.187111 1.430103 -1.201659 39 1 0 -2.826933 0.228638 -2.503486 40 1 0 -5.949622 -1.729881 0.802043 41 1 0 -5.179901 -0.279667 -3.172801 42 1 0 -3.793328 2.101885 2.411771 43 1 0 3.058307 -1.114279 3.258705 44 1 0 -3.024291 4.579921 -0.849793 45 1 0 5.054294 -0.489506 2.415271 46 1 0 3.078655 0.343023 -1.310307 47 1 0 7.153799 0.399670 1.512905 48 1 0 5.198857 1.237807 -2.231932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439090 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610419 4.273330 6.297522 0.000000 5 N 5.076664 3.631707 6.197540 2.932418 0.000000 6 N 2.562273 5.336628 8.720846 3.129021 4.813286 7 N 5.930667 4.755638 6.548136 2.773971 1.351491 8 N 7.158642 4.994021 6.384149 4.783391 2.189757 9 N 9.352238 12.859138 15.798903 9.556369 11.101351 10 C 3.861737 2.898357 5.673934 1.406030 2.478235 11 C 2.833733 3.089656 6.369626 2.393665 3.840773 12 C 3.673136 2.969666 6.385351 2.407404 1.449722 13 C 5.018737 2.372205 4.138974 2.420093 2.916994 14 C 3.916896 4.080603 6.379935 2.823720 5.028443 15 C 1.749970 4.146381 7.839986 3.023241 4.307641 16 C 5.231481 1.352148 3.591915 3.738331 3.481541 17 C 6.260150 3.616268 3.612973 2.746981 3.657878 18 C 2.537917 6.261436 9.979455 4.399055 5.662359 19 C 6.538937 2.333992 2.345268 4.868624 4.520570 20 C 7.406450 4.111189 2.355565 4.136317 4.658343 21 C 5.961489 3.835142 6.096329 4.202549 1.341979 22 C 1.712090 6.011042 10.155304 5.138951 5.874700 23 C 7.499628 3.590308 1.341039 4.994356 4.997634 24 C 3.978994 7.641537 11.139099 5.197339 6.619301 25 C 7.073798 5.392244 6.615650 4.016513 2.090194 26 C 4.702538 8.726197 12.441089 6.559880 7.734941 27 C 4.976474 8.076637 11.085726 4.927086 6.716287 28 C 6.077493 10.003435 13.546875 7.484956 8.757164 29 C 6.294000 9.440146 12.307843 6.097699 7.868192 30 C 6.766619 10.329670 13.491599 7.290772 8.821356 31 C 8.191203 11.720469 14.751663 8.516556 10.059414 32 H 2.768309 2.329922 6.077220 3.305788 4.106428 33 H 3.272539 3.896492 7.442483 2.595912 2.072904 34 H 3.416587 2.314488 6.347777 3.355846 2.059476 35 H 4.387110 4.941328 6.929476 2.535735 5.195847 36 H 4.784290 3.885965 5.443342 3.114816 5.176259 37 H 3.821665 4.587192 7.067395 3.851742 5.940212 38 H 5.206631 4.606650 6.390864 0.977350 2.436210 39 H 6.469801 4.494366 4.497763 2.325278 3.850434 40 H 6.940888 2.570400 2.609880 5.841366 5.225278 41 H 8.361931 5.195118 2.599135 4.755789 5.451322 42 H 5.869971 3.462481 6.119775 4.877829 2.131624 43 H 2.446470 6.821236 11.114605 6.183101 6.698327 44 H 8.006783 6.393876 7.112845 4.610724 3.131517 45 H 4.433281 8.694685 12.675481 7.050984 7.968137 46 H 4.908833 7.464038 10.167084 4.009286 6.076381 47 H 6.775795 10.857077 14.537801 8.520371 9.655024 48 H 7.117700 9.921668 12.430366 6.258153 8.184140 6 7 8 9 10 6 N 0.000000 7 N 5.090243 0.000000 8 N 6.964241 2.254399 0.000000 9 N 7.613546 10.703666 12.696985 0.000000 10 C 3.234839 2.975869 4.497714 10.392818 0.000000 11 C 2.496690 4.453586 5.941467 10.053294 1.562213 12 C 3.588748 2.428883 3.608839 10.445522 1.547208 13 C 4.674941 3.425749 4.407558 11.835118 1.535057 14 C 3.025084 5.385344 7.024931 10.102392 2.553700 15 C 1.298968 4.888089 6.496037 8.873384 2.558503 16 C 5.524587 4.317591 4.691573 12.934762 2.577534 17 C 5.502849 3.704991 4.720977 12.228996 2.548756 18 C 1.377523 5.990199 7.759635 6.865595 4.443917 19 C 6.854946 5.239801 5.241079 14.231330 3.867770 20 C 6.838028 4.733842 5.264700 13.582220 3.844791 21 C 6.060441 2.199030 1.324460 12.290304 3.602470 22 C 2.315154 6.471037 7.945840 7.773984 4.816200 23 C 7.398528 5.388159 5.486576 14.502762 4.332895 24 C 2.454675 6.708630 8.609480 5.395591 5.555436 25 C 6.400055 1.323738 1.353564 11.740753 4.126172 26 C 3.744739 7.874790 9.663787 4.833287 6.839272 27 C 2.832081 6.534076 8.614591 4.833661 5.624643 28 C 4.879702 8.737848 10.593530 3.511325 7.940681 29 C 4.217397 7.546352 9.641946 3.511309 6.917369 30 C 5.073885 8.595396 10.588106 2.592014 7.979793 31 C 6.468530 9.728633 11.726615 1.163399 9.297904 32 H 3.329166 4.967444 6.097713 10.940796 2.143591 33 H 2.971105 2.732559 4.162030 9.472647 2.161034 34 H 4.073261 3.303456 3.919512 11.130285 2.194551 35 H 2.800207 5.292553 7.171692 9.324193 2.831204 36 H 4.064198 5.514765 6.981143 11.070511 2.769908 37 H 3.253505 6.388646 7.984478 10.137257 3.502509 38 H 3.791054 1.918969 4.050319 9.732401 1.934193 39 H 5.277274 3.548283 4.951697 11.529045 2.710643 40 H 7.586065 6.077384 5.799648 15.069932 4.730403 41 H 7.579706 5.307376 5.847976 13.991609 4.714263 42 H 6.414331 3.228223 2.153102 12.899569 4.011331 43 H 3.359212 7.329315 8.687048 7.745224 5.835010 44 H 7.101391 2.103291 2.150387 11.898670 4.960477 45 H 4.108451 8.273178 9.903706 5.634088 7.126614 46 H 2.452409 5.808252 7.969774 5.652280 4.850172 47 H 5.845863 9.678857 11.457154 3.494545 8.916795 48 H 4.846288 7.696661 9.852689 3.494774 7.247803 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104845 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834031 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439587 22 C 3.914446 4.586997 6.197627 4.757835 2.438891 23 C 5.074064 5.088468 2.797945 5.177824 6.532327 24 C 4.942240 5.582800 7.052458 5.333103 3.584987 25 C 5.643744 3.478775 4.235290 6.573621 6.148193 26 C 6.172396 6.711926 8.344794 6.612025 4.731270 27 C 5.224574 5.847274 7.072591 5.375634 4.124303 28 C 7.364728 7.843489 9.450374 7.687273 5.979221 29 C 6.587299 7.114822 8.343156 6.648628 5.509906 30 C 7.548363 8.024834 9.455172 7.708289 6.310055 31 C 8.922857 9.347731 10.754843 9.014309 7.720507 32 H 1.094245 2.814695 2.635136 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829550 4.236449 3.133506 35 H 2.167193 4.189390 3.538462 1.091014 2.749589 36 H 2.172194 4.240768 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788217 3.750410 39 H 3.766742 3.870756 2.131121 3.653092 4.950883 40 H 5.147800 5.092092 3.427726 5.607342 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931638 6.400640 5.626444 43 H 4.948403 5.464091 7.199066 5.798122 3.498729 44 H 6.490803 4.461888 5.034043 7.289017 6.983630 45 H 6.359040 6.879023 8.609537 6.922050 4.861913 46 H 4.573175 5.258387 6.231670 4.612079 3.718022 47 H 8.303661 8.740451 10.432147 8.663699 6.875382 48 H 7.050523 7.552864 8.595009 6.975239 6.140497 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824631 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770289 4.299013 6.832946 4.530031 4.985246 22 C 6.664057 7.300774 1.373746 8.017092 8.567287 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924215 7.806560 1.470229 9.274906 9.174915 25 C 4.906902 4.337292 7.253853 5.578281 5.069967 26 C 9.134332 9.162811 2.510950 10.499926 10.528421 27 C 8.129793 7.592944 2.482733 9.429868 8.963031 28 C 10.331743 10.158932 3.780363 11.689531 11.537143 29 C 9.451436 8.762198 3.762700 10.734378 10.121749 30 C 10.479809 9.985241 4.273612 11.801962 11.358467 31 C 11.825698 11.203402 5.702207 13.133294 12.566738 32 H 2.738179 3.859481 4.307832 3.970262 4.827057 33 H 4.139901 4.491908 3.634729 5.471531 5.748344 34 H 2.893779 4.122798 4.799494 4.169900 5.117261 35 H 4.547219 3.840707 4.099330 5.565013 4.988872 36 H 3.346741 3.011416 5.347139 4.128567 3.849932 37 H 4.530113 4.637500 4.293212 5.492590 5.581313 38 H 4.023044 2.901096 4.936317 5.077998 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699277 4.790501 7.109229 4.386671 5.355547 43 H 7.582527 8.339966 2.220426 8.924872 9.593250 44 H 5.794315 4.888782 7.956050 6.362373 5.527993 45 H 9.254820 9.552116 2.745108 10.623683 10.892620 46 H 7.371396 6.637319 2.671093 8.625700 7.994845 47 H 11.260836 11.187168 4.655543 12.627785 12.564461 48 H 9.793146 8.846787 4.630078 11.020862 10.172438 21 22 23 24 25 21 C 0.000000 22 C 6.881897 0.000000 23 C 5.063879 8.855659 0.000000 24 C 7.827626 2.538462 9.809948 0.000000 25 C 2.090980 7.665355 5.625292 7.948204 0.000000 26 C 8.869107 3.026383 11.110369 1.403718 9.062843 27 C 7.996393 3.776910 9.773111 1.403218 7.763412 28 C 9.908393 4.409871 12.216126 2.425840 9.888808 29 C 9.132474 4.958869 11.008138 2.426748 8.707965 30 C 10.032685 5.218560 12.175434 2.803578 9.731597 31 C 11.259286 6.623475 13.446253 4.232192 10.808436 32 H 4.945082 4.212171 4.845079 5.688501 6.036409 33 H 3.200938 3.826929 6.131358 4.664282 3.871316 34 H 2.646437 4.615829 5.108658 6.064880 4.137498 35 H 6.403971 4.873251 5.722725 4.902773 6.523932 36 H 6.147267 5.781244 4.315746 6.398492 6.582057 37 H 7.005553 4.632307 5.935098 5.352399 7.591964 38 H 3.674879 5.668574 5.125126 5.630431 3.138569 39 H 4.680241 7.284713 3.372950 7.430686 4.273565 40 H 5.044402 8.517359 2.162736 9.989483 6.329233 41 H 5.767356 9.439577 2.145524 9.847000 5.532913 42 H 1.081130 6.952292 5.157144 8.219136 3.150568 43 H 7.618039 1.080610 9.826925 2.948442 8.470725 44 H 3.136696 8.482493 6.216921 8.509224 1.081487 45 H 9.018200 2.729620 11.352674 2.165551 9.438655 46 H 7.395912 4.042904 8.870603 2.147512 7.057263 47 H 10.758789 5.069038 13.205095 3.408739 10.799421 48 H 9.461281 5.900692 11.162493 3.409931 8.811511 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452757 1.428615 32 H 6.808407 6.143530 8.076902 7.522886 8.394712 33 H 5.737258 4.985754 6.842633 6.223860 7.057546 34 H 7.087423 6.532016 8.309343 7.839619 8.647178 35 H 6.243218 4.689232 7.183890 5.876876 7.031751 36 H 7.694182 6.366645 8.754333 7.608164 8.721867 37 H 6.515660 5.540823 7.612576 6.792993 7.738446 38 H 6.950292 5.295655 7.808277 6.372838 7.561287 39 H 8.816583 7.037925 9.704897 8.114793 9.397448 40 H 11.155672 10.252752 12.394141 11.584682 12.596352 41 H 11.226100 9.504234 12.161900 10.585119 11.875158 42 H 9.192534 8.548026 10.311979 9.739948 10.566402 43 H 2.918969 4.322940 4.254899 5.323130 5.299483 44 H 9.622522 8.174614 10.336495 8.997682 10.053761 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410811 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795050 0.000000 33 H 8.375650 3.252961 0.000000 34 H 10.008994 2.605514 1.778923 0.000000 35 H 8.273432 3.059628 4.266719 4.747886 0.000000 36 H 10.001509 2.495852 4.718874 4.526874 1.776025 37 H 9.047395 2.476030 4.855841 4.878030 1.774296 38 H 8.729651 4.034592 2.598105 3.460080 3.490689 39 H 10.546903 4.319929 4.529529 4.581903 3.540352 40 H 13.954418 4.494531 6.149402 4.651210 6.434440 41 H 13.020484 5.807071 6.601173 6.116758 5.550740 42 H 11.839120 4.907535 3.584444 2.546365 6.838153 43 H 6.633719 5.144526 4.666039 5.396506 5.930011 44 H 11.033636 6.968096 4.765888 5.189771 7.119256 45 H 4.581220 6.840296 5.920858 7.093331 6.713342 46 H 4.596591 5.578236 4.518562 6.038811 3.823254 47 H 2.676191 8.953786 7.720503 9.141046 8.206140 48 H 2.676153 8.052306 6.726720 8.371845 6.088239 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994814 4.822069 0.000000 39 H 3.174316 4.711907 2.413977 0.000000 40 H 4.929038 6.135527 6.056553 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410177 7.181037 4.505612 5.348152 4.682228 43 H 6.816214 5.593062 6.662755 8.345197 9.357187 44 H 7.267647 8.338407 3.663386 4.659111 7.148407 45 H 8.008010 6.736627 7.464732 9.317920 11.190497 46 H 5.532208 4.920499 4.403443 6.026004 9.500987 47 H 9.741808 8.530509 8.831842 10.759909 13.294358 48 H 7.851287 7.199905 6.471401 8.093545 11.928989 41 42 43 44 45 41 H 0.000000 42 H 6.227505 0.000000 43 H 10.484699 7.616161 0.000000 44 H 5.801605 4.167719 9.289869 0.000000 45 H 11.662304 9.219314 2.255147 10.080837 0.000000 46 H 8.488839 8.010719 4.795834 7.443745 4.298394 47 H 13.211264 11.115084 4.702437 11.253904 2.452105 48 H 10.531220 10.157264 6.345184 8.983329 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743430 0.0623743 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709495301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3405 1520. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 59. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2714 43. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000035 -0.000001506 -0.000000949 2 9 -0.000000091 -0.000000423 -0.000000372 3 9 -0.000000366 0.000001974 -0.000000061 4 8 -0.000000061 0.000000713 0.000000278 5 7 0.000000618 -0.000000031 0.000001247 6 7 0.000000106 -0.000000254 -0.000000695 7 7 -0.000000047 0.000000175 0.000001973 8 7 0.000000289 0.000000170 0.000002134 9 7 0.000000166 -0.000000508 0.000000039 10 6 0.000000031 0.000000295 0.000000073 11 6 -0.000000271 -0.000000027 -0.000000930 12 6 0.000000126 -0.000000142 0.000000714 13 6 -0.000000097 0.000000725 -0.000000069 14 6 -0.000000519 0.000000674 -0.000001342 15 6 -0.000000218 -0.000000633 -0.000000724 16 6 -0.000000151 0.000000356 -0.000000191 17 6 -0.000000269 0.000001552 0.000000157 18 6 0.000000073 -0.000001046 -0.000000514 19 6 -0.000000246 0.000000773 -0.000000244 20 6 -0.000000321 0.000001974 0.000000233 21 6 0.000000882 -0.000000586 0.000001789 22 6 0.000000083 -0.000001774 -0.000001134 23 6 -0.000000284 0.000001609 -0.000000073 24 6 -0.000000048 -0.000000988 -0.000000566 25 6 0.000000972 0.000000779 0.000002508 26 6 0.000000037 -0.000001603 -0.000000678 27 6 -0.000000048 -0.000000244 -0.000000205 28 6 0.000000140 -0.000001547 -0.000000419 29 6 -0.000000120 -0.000000078 -0.000000167 30 6 0.000000096 -0.000000712 -0.000000264 31 6 0.000000132 -0.000000638 -0.000000102 32 1 -0.000000236 -0.000000321 -0.000001023 33 1 0.000000283 -0.000000683 0.000000651 34 1 0.000000288 -0.000000830 0.000000350 35 1 -0.000000455 0.000001024 -0.000001133 36 1 -0.000000580 0.000001109 -0.000001310 37 1 -0.000000586 0.000000449 -0.000001888 38 1 0.000000071 0.000000855 0.000000858 39 1 -0.000000247 0.000001855 0.000000379 40 1 -0.000000206 0.000000466 -0.000000411 41 1 -0.000000397 0.000002609 0.000000344 42 1 0.000000517 -0.000000806 0.000001628 43 1 0.000000097 -0.000002342 -0.000001104 44 1 0.000000561 0.000000988 0.000002853 45 1 0.000000190 -0.000002201 -0.000000925 46 1 -0.000000096 0.000000304 -0.000000192 47 1 0.000000227 -0.000002001 -0.000000605 48 1 -0.000000059 0.000000498 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002853 RMS 0.000000902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000071 Search for a local minimum. Step number 249 out of a maximum of 288 All quantities 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= 3.23D-11 DEPred=-3.07D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-9.19039794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43760 0.56240 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 -0.00000 0.00000 2.84563 R21 2.06782 0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 -0.00000 0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 -0.00000 0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 -0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 -0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 -0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 -0.00000 0.00000 2.69969 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 -0.00000 -0.00000 0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 -0.00000 0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 -0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 -0.00000 0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 -0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 0.00000 1.92548 A15 1.94227 -0.00000 -0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 -0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 -0.00000 0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 -0.00000 0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 -0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 -0.00000 0.00000 -0.00000 1.89632 A25 1.94563 0.00000 -0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 -0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 -0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 -0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 -0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 -0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 -0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 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1.92709 A55 2.14416 0.00000 0.00000 -0.00000 0.00000 2.14416 A56 2.21190 -0.00000 -0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25450 -0.00000 -0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 -0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 -0.00000 0.00000 -0.00000 2.12926 A63 2.12519 0.00000 -0.00000 0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 -0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 -0.00000 0.00000 2.07189 A66 2.00203 -0.00000 -0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 -0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 -0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 -0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 -0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 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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 0.000033 0.000004 NO Predicted change in Energy=-3.543332D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595300 2.560096 2 9 0 -3.572669 -1.272264 1.666710 3 9 0 -6.950205 -1.307318 -1.571079 4 8 0 -0.926174 0.488296 -1.189486 5 7 0 -2.337248 2.045229 0.855974 6 7 0 1.552298 -0.731094 0.280553 7 7 0 -2.056188 2.825218 -0.211336 8 7 0 -3.813793 3.660734 0.926670 9 7 0 8.536340 1.812199 -1.368965 10 6 0 -1.598769 -0.113588 -0.111399 11 6 0 -0.842049 -1.436830 0.230529 12 6 0 -1.565815 0.843140 1.104101 13 6 0 -3.049142 -0.441382 -0.492668 14 6 0 -0.675951 -2.318591 -1.010147 15 6 0 0.497082 -1.198519 0.876666 16 6 0 -3.964459 -0.998948 0.401757 17 6 0 -3.519975 -0.193043 -1.784363 18 6 0 2.634597 -0.650793 1.128934 19 6 0 -5.275868 -1.299033 0.071118 20 6 0 -4.827796 -0.476984 -2.166573 21 6 0 -3.386780 2.555506 1.518552 22 6 0 2.388949 -1.078347 2.411133 23 6 0 -5.685239 -1.026159 -1.225830 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971906 3.777371 -0.126782 26 6 0 5.071602 -0.109654 1.399200 27 6 0 3.974882 0.359392 -0.700581 28 6 0 6.261743 0.388738 0.895846 29 6 0 5.160121 0.859853 -1.215760 30 6 0 6.313201 0.878169 -0.418292 31 6 0 7.538598 1.392806 -0.942213 32 1 0 -1.464039 -1.965965 0.958895 33 1 0 -0.528807 1.131598 1.293864 34 1 0 -1.974408 0.369031 1.996214 35 1 0 -0.042106 -1.822156 -1.746424 36 1 0 -1.646866 -2.529387 -1.465648 37 1 0 -0.212385 -3.269213 -0.733923 38 1 0 -1.187108 1.430091 -1.201671 39 1 0 -2.826932 0.228620 -2.503488 40 1 0 -5.949624 -1.729873 0.802054 41 1 0 -5.179902 -0.279687 -3.172799 42 1 0 -3.793326 2.101902 2.411752 43 1 0 3.058310 -1.114283 3.258707 44 1 0 -3.024276 4.579918 -0.849824 45 1 0 5.054321 -0.489613 2.415234 46 1 0 3.078625 0.343124 -1.310268 47 1 0 7.153822 0.399576 1.512872 48 1 0 5.198824 1.237919 -2.231889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610425 4.273331 6.297522 0.000000 5 N 5.076675 3.631710 6.197542 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129018 4.813279 7 N 5.930676 4.755642 6.548142 2.773972 1.351491 8 N 7.158654 4.994024 6.384150 4.783390 2.189757 9 N 9.352238 12.859134 15.798902 9.556365 11.101332 10 C 3.861742 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673146 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916996 14 C 3.916891 4.080604 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023241 4.307640 16 C 5.231484 1.352149 3.591915 3.738332 3.481543 17 C 6.260152 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261436 9.979455 4.399056 5.662358 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406452 4.111189 2.355565 4.136317 4.658345 21 C 5.961501 3.835143 6.096329 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138956 5.874707 23 C 7.499629 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641536 11.139099 5.197338 6.619295 25 C 7.073809 5.392248 6.615657 4.016513 2.090195 26 C 4.702538 8.726204 12.441093 6.559890 7.734965 27 C 4.976474 8.076626 11.085721 4.927068 6.716241 28 C 6.077493 10.003440 13.546878 7.484964 8.757180 29 C 6.294000 9.440136 12.307838 6.097682 7.868147 30 C 6.766619 10.329667 13.491598 7.290768 8.821341 31 C 8.191202 11.720465 14.751662 8.516551 10.059397 32 H 2.768309 2.329923 6.077219 3.305788 4.106430 33 H 3.272550 3.896493 7.442484 2.595914 2.072904 34 H 3.416598 2.314489 6.347777 3.355846 2.059476 35 H 4.387107 4.941329 6.929476 2.535733 5.195846 36 H 4.784286 3.885967 5.443342 3.114814 5.176260 37 H 3.821657 4.587194 7.067395 3.851741 5.940212 38 H 5.206637 4.606651 6.390866 0.977350 2.436210 39 H 6.469804 4.494366 4.497763 2.325277 3.850434 40 H 6.940890 2.570400 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451323 42 H 5.869984 3.462481 6.119772 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183106 6.698335 44 H 8.006793 6.393881 7.112853 4.610724 3.131517 45 H 4.433281 8.694699 12.675487 7.051003 7.968188 46 H 4.908832 7.464019 10.167075 4.009250 6.076302 47 H 6.775795 10.857086 14.537807 8.520385 9.655056 48 H 7.117699 9.921652 12.430358 6.258126 8.184072 6 7 8 9 10 6 N 0.000000 7 N 5.090234 0.000000 8 N 6.964234 2.254399 0.000000 9 N 7.613546 10.703643 12.696960 0.000000 10 C 3.234836 2.975870 4.497713 10.392812 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588742 2.428883 3.608840 10.445509 1.547208 13 C 4.674940 3.425753 4.407558 11.835114 1.535057 14 C 3.025087 5.385344 7.024930 10.102399 2.553699 15 C 1.298968 4.888088 6.496036 8.873384 2.558503 16 C 5.524586 4.317595 4.691575 12.934758 2.577534 17 C 5.502848 3.704995 4.720977 12.228993 2.548756 18 C 1.377523 5.990196 7.759634 6.865595 4.443917 19 C 6.854945 5.239806 5.241081 14.231327 3.867771 20 C 6.838026 4.733847 5.264700 13.582219 3.844791 21 C 6.060435 2.199029 1.324460 12.290283 3.602469 22 C 2.315154 6.471043 7.945849 7.773983 4.816203 23 C 7.398527 5.388164 5.486578 14.502760 4.332895 24 C 2.454675 6.708622 8.609473 5.395591 5.555434 25 C 6.400047 1.323738 1.353564 11.740726 4.126173 26 C 3.744737 7.874814 9.663816 4.833288 6.839281 27 C 2.832083 6.534024 8.614538 4.833661 5.624627 28 C 4.879701 8.737864 10.593551 3.511325 7.940687 29 C 4.217398 7.546300 9.641891 3.511309 6.917354 30 C 5.073885 8.595378 10.588088 2.592014 7.979789 31 C 6.468530 9.728612 11.726593 1.163399 9.297899 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971097 2.732558 4.162030 9.472632 2.161034 34 H 4.073257 3.303456 3.919512 11.130273 2.194551 35 H 2.800210 5.292552 7.171690 9.324201 2.831203 36 H 4.064201 5.514766 6.981143 11.070519 2.769908 37 H 3.253509 6.388646 7.984477 10.137269 3.502509 38 H 3.791049 1.918970 4.050318 9.732390 1.934193 39 H 5.277272 3.548286 4.951695 11.529043 2.710643 40 H 7.586064 6.077389 5.799651 15.069929 4.730404 41 H 7.579705 5.307381 5.847975 13.991608 4.714263 42 H 6.414326 3.228223 2.153102 12.899551 4.011330 43 H 3.359212 7.329322 8.687058 7.745221 5.835014 44 H 7.101383 2.103291 2.150387 11.898639 4.960478 45 H 4.108447 8.273229 9.903769 5.634089 7.126631 46 H 2.452413 5.808162 7.969683 5.652280 4.850143 47 H 5.845861 9.678891 11.457197 3.494545 8.916807 48 H 4.846290 7.696581 9.852603 3.494774 7.247780 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439587 22 C 3.914446 4.587003 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177824 6.532326 24 C 4.942240 5.582796 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172394 6.711944 8.344800 6.612013 4.731268 27 C 5.224576 5.847239 7.072580 5.375655 4.124305 28 C 7.364727 7.843501 9.450379 7.687265 5.979220 29 C 6.587302 7.114790 8.343145 6.648648 5.509907 30 C 7.548363 8.024824 9.455169 7.708295 6.310055 31 C 8.922858 9.347719 10.754839 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626444 43 H 4.948403 5.464098 7.199068 5.798118 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359036 6.879062 8.609549 6.922024 4.861910 46 H 4.573180 5.258328 6.231650 4.612119 3.718025 47 H 8.303659 8.740476 10.432157 8.663683 6.875381 48 H 7.050527 7.552815 8.594992 6.975271 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832945 4.530032 4.985245 22 C 6.664059 7.300776 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274905 9.174915 25 C 4.906907 4.337296 7.253850 5.578287 5.069972 26 C 9.134338 9.162817 2.510949 10.499931 10.528426 27 C 8.129783 7.592934 2.482733 9.429860 8.963024 28 C 10.331747 10.158937 3.780363 11.689534 11.537147 29 C 9.451426 8.762189 3.762700 10.734370 10.121742 30 C 10.479807 9.985239 4.273612 11.801960 11.358466 31 C 11.825694 11.203400 5.702207 13.133292 12.566736 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139902 4.491908 3.634728 5.471532 5.748345 34 H 2.893780 4.122798 4.799494 4.169900 5.117261 35 H 4.547220 3.840707 4.099330 5.565014 4.988872 36 H 3.346742 3.011415 5.347139 4.128568 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023046 2.901097 4.936317 5.077999 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699275 4.790498 7.109230 4.386668 5.355543 43 H 7.582529 8.339969 2.220425 8.924874 9.593252 44 H 5.794321 4.888787 7.956047 6.362379 5.527999 45 H 9.254831 9.552127 2.745107 10.623693 10.892629 46 H 7.371379 6.637301 2.671093 8.625686 7.994832 47 H 11.260845 11.187176 4.655543 12.627792 12.564468 48 H 9.793131 8.846773 4.630078 11.020850 10.172427 21 22 23 24 25 21 C 0.000000 22 C 6.881906 0.000000 23 C 5.063878 8.855661 0.000000 24 C 7.827621 2.538461 9.809947 0.000000 25 C 2.090980 7.665362 5.625298 7.948195 0.000000 26 C 8.869134 3.026384 11.110373 1.403718 9.062870 27 C 7.996345 3.776909 9.773105 1.403218 7.763356 28 C 9.908413 4.409872 12.216130 2.425840 9.888826 29 C 9.132426 4.958867 11.008132 2.426748 8.707907 30 C 10.032670 5.218559 12.175432 2.803578 9.731576 31 C 11.259268 6.623474 13.446251 4.232192 10.808412 32 H 4.945082 4.212170 4.845078 5.688501 6.036411 33 H 3.200939 3.826936 6.131359 4.664276 3.871316 34 H 2.646437 4.615836 5.108658 6.064876 4.137499 35 H 6.403970 4.873248 5.722725 4.902775 6.523931 36 H 6.147266 5.781241 4.315746 6.398494 6.582058 37 H 7.005553 4.632301 5.935098 5.352402 7.591964 38 H 3.674878 5.668579 5.125128 5.630428 3.138569 39 H 4.680239 7.284715 3.372950 7.430686 4.273568 40 H 5.044404 8.517360 2.162736 9.989482 6.329240 41 H 5.767354 9.439579 2.145524 9.847000 5.532918 42 H 1.081130 6.952302 5.157141 8.219132 3.150568 43 H 7.618049 1.080610 9.826927 2.948441 8.470733 44 H 3.136696 8.482500 6.216929 8.509214 1.081487 45 H 9.018258 2.729622 11.352682 2.165551 9.438714 46 H 7.395831 4.042902 8.870591 2.147512 7.057168 47 H 10.758827 5.069038 13.205101 3.408739 10.799460 48 H 9.461207 5.900690 11.162483 3.409931 8.811420 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452757 1.428615 32 H 6.808404 6.143534 8.076900 7.522890 8.394713 33 H 5.737280 4.985712 6.842647 6.223821 7.057533 34 H 7.087441 6.531986 8.309355 7.839590 8.647169 35 H 6.243205 4.689256 7.183881 5.876898 7.031757 36 H 7.694171 6.366665 8.754325 7.608184 8.721872 37 H 6.515639 5.540857 7.612562 6.793024 7.738455 38 H 6.950309 5.295623 7.808289 6.372807 7.561279 39 H 8.816589 7.037916 9.704903 8.114784 9.397447 40 H 11.155676 10.252744 12.394144 11.584675 12.596349 41 H 11.226104 9.504228 12.161904 10.585113 11.875158 42 H 9.192562 8.547983 10.311999 9.739904 10.566389 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622548 8.174554 10.336513 8.997619 10.053738 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410811 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252961 0.000000 34 H 10.008983 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526874 1.776025 37 H 9.047405 2.476030 4.855840 4.878031 1.774296 38 H 8.729641 4.034592 2.598106 3.460081 3.490687 39 H 10.546901 4.319927 4.529529 4.581903 3.540351 40 H 13.954416 4.494531 6.149403 4.651210 6.434441 41 H 13.020483 5.807070 6.601174 6.116757 5.550740 42 H 11.839104 4.907536 3.584446 2.546366 6.838151 43 H 6.633717 5.144526 4.666047 5.396513 5.930008 44 H 11.033608 6.968098 4.765887 5.189772 7.119255 45 H 4.581220 6.840290 5.920905 7.093369 6.713317 46 H 4.596591 5.578243 4.518491 6.038761 3.823301 47 H 2.676191 8.953782 7.720532 9.141069 8.206125 48 H 2.676153 8.052312 6.726663 8.371803 6.088274 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822067 0.000000 39 H 3.174314 4.711906 2.413977 0.000000 40 H 4.929039 6.135528 6.056555 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410176 7.181037 4.505611 5.348148 4.682227 43 H 6.816211 5.593056 6.662761 8.345200 9.357189 44 H 7.267649 8.338407 3.663386 4.659115 7.148414 45 H 8.007985 6.736584 7.464764 9.317931 11.190505 46 H 5.532245 4.920560 4.403381 6.025985 9.500974 47 H 9.741792 8.530482 8.831864 10.759918 13.294365 48 H 7.851318 7.199954 6.471352 8.093529 11.928978 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484701 7.616173 0.000000 44 H 5.801612 4.167719 9.289877 0.000000 45 H 11.662312 9.219372 2.255154 10.080897 0.000000 46 H 8.488828 8.010646 4.795829 7.443644 4.298394 47 H 13.211271 11.115123 4.702439 11.253945 2.452105 48 H 10.531211 10.157196 6.345179 8.983231 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709869660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2176. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3400 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2176. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 -0.000001582 -0.000001050 2 9 -0.000000043 -0.000000396 -0.000000408 3 9 -0.000000408 0.000001971 -0.000000073 4 8 -0.000000083 0.000000821 0.000000326 5 7 0.000000290 -0.000000069 0.000001407 6 7 -0.000000147 -0.000000418 -0.000000645 7 7 0.000000447 0.000000455 0.000001702 8 7 0.000000623 -0.000000023 0.000002547 9 7 0.000000079 -0.000000565 0.000000072 10 6 -0.000000081 0.000000307 0.000000047 11 6 -0.000000223 0.000000000 -0.000000804 12 6 0.000000258 -0.000000432 0.000000578 13 6 -0.000000156 0.000000756 -0.000000005 14 6 -0.000000483 0.000000686 -0.000001322 15 6 -0.000000046 -0.000000559 -0.000000816 16 6 -0.000000101 0.000000406 -0.000000246 17 6 -0.000000197 0.000001562 0.000000259 18 6 -0.000000039 -0.000001048 -0.000000774 19 6 -0.000000202 0.000000774 -0.000000223 20 6 -0.000000313 0.000001994 0.000000161 21 6 0.000000528 -0.000000323 0.000001762 22 6 0.000000070 -0.000001763 -0.000000880 23 6 -0.000000315 0.000001574 -0.000000022 24 6 0.000000063 -0.000000949 -0.000000539 25 6 0.000000613 0.000000517 0.000002357 26 6 0.000000124 -0.000001579 -0.000000651 27 6 -0.000000055 -0.000000224 -0.000000307 28 6 0.000000118 -0.000001483 -0.000000494 29 6 -0.000000009 -0.000000114 -0.000000135 30 6 0.000000054 -0.000000748 -0.000000231 31 6 0.000000186 -0.000000593 -0.000000113 32 1 -0.000000214 -0.000000319 -0.000001028 33 1 0.000000294 -0.000000646 0.000000640 34 1 0.000000258 -0.000000821 0.000000347 35 1 -0.000000495 0.000000995 -0.000001088 36 1 -0.000000559 0.000001092 -0.000001326 37 1 -0.000000603 0.000000451 -0.000001906 38 1 0.000000080 0.000000871 0.000000878 39 1 -0.000000256 0.000001866 0.000000365 40 1 -0.000000203 0.000000466 -0.000000416 41 1 -0.000000406 0.000002615 0.000000321 42 1 0.000000586 -0.000000765 0.000001498 43 1 0.000000167 -0.000002332 -0.000001016 44 1 0.000000599 0.000000972 0.000002857 45 1 0.000000161 -0.000002160 -0.000000890 46 1 -0.000000110 0.000000266 -0.000000196 47 1 0.000000213 -0.000001972 -0.000000596 48 1 -0.000000066 0.000000467 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002857 RMS 0.000000895 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 250 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -3.14D-11 DEPred=-3.54D-11 R= 8.86D-01 Trust test= 8.86D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.34262323D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 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0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 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 0.000010 0.000004 NO Predicted change in Energy=-9.792766D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595297 2.560095 2 9 0 -3.572668 -1.272267 1.666707 3 9 0 -6.950204 -1.307317 -1.571082 4 8 0 -0.926175 0.488300 -1.189484 5 7 0 -2.337251 2.045228 0.855979 6 7 0 1.552299 -0.731093 0.280552 7 7 0 -2.056193 2.825219 -0.211329 8 7 0 -3.813797 3.660731 0.926679 9 7 0 8.536344 1.812189 -1.368968 10 6 0 -1.598769 -0.113586 -0.111398 11 6 0 -0.842048 -1.436828 0.230527 12 6 0 -1.565816 0.843139 1.104103 13 6 0 -3.049142 -0.441380 -0.492669 14 6 0 -0.675950 -2.318587 -1.010151 15 6 0 0.497083 -1.198518 0.876664 16 6 0 -3.964459 -0.998949 0.401755 17 6 0 -3.519975 -0.193039 -1.784363 18 6 0 2.634598 -0.650792 1.128933 19 6 0 -5.275867 -1.299034 0.071115 20 6 0 -4.827795 -0.476980 -2.166575 21 6 0 -3.386783 2.555502 1.518559 22 6 0 2.388948 -1.078344 2.411132 23 6 0 -5.685238 -1.026157 -1.225833 24 6 0 3.909278 -0.131163 0.612457 25 6 0 -2.971912 3.777370 -0.126773 26 6 0 5.071598 -0.109638 1.399206 27 6 0 3.974888 0.359373 -0.700589 28 6 0 6.261740 0.388753 0.895851 29 6 0 5.160128 0.859833 -1.215768 30 6 0 6.313204 0.878164 -0.418294 31 6 0 7.538601 1.392799 -0.942215 32 1 0 -1.464038 -1.965965 0.958891 33 1 0 -0.528808 1.131598 1.293867 34 1 0 -1.974408 0.369027 1.996215 35 1 0 -0.042105 -1.822150 -1.746427 36 1 0 -1.646864 -2.529383 -1.465652 37 1 0 -0.212383 -3.269209 -0.733929 38 1 0 -1.187109 1.430096 -1.201667 39 1 0 -2.826932 0.228626 -2.503488 40 1 0 -5.949624 -1.729876 0.802050 41 1 0 -5.179901 -0.279681 -3.172800 42 1 0 -3.793327 2.101896 2.411759 43 1 0 3.058309 -1.114280 3.258707 44 1 0 -3.024283 4.579919 -0.849813 45 1 0 5.054313 -0.489580 2.415245 46 1 0 3.078635 0.343094 -1.310280 47 1 0 7.153816 0.399603 1.512882 48 1 0 5.198835 1.237884 -2.231903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610423 4.273331 6.297522 0.000000 5 N 5.076671 3.631709 6.197541 2.932419 0.000000 6 N 2.562273 5.336627 8.720845 3.129019 4.813281 7 N 5.930673 4.755640 6.548139 2.773971 1.351491 8 N 7.158650 4.994022 6.384150 4.783391 2.189757 9 N 9.352238 12.859136 15.798903 9.556368 11.101341 10 C 3.861740 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673142 2.969668 6.385352 2.407404 1.449722 13 C 5.018739 2.372205 4.138974 2.420093 2.916995 14 C 3.916893 4.080605 6.379935 2.823719 5.028443 15 C 1.749970 4.146382 7.839986 3.023241 4.307640 16 C 5.231483 1.352148 3.591915 3.738331 3.481542 17 C 6.260151 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261436 9.979455 4.399056 5.662359 19 C 6.538939 2.333992 2.345268 4.868624 4.520572 20 C 7.406452 4.111189 2.355565 4.136317 4.658345 21 C 5.961497 3.835142 6.096329 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138954 5.874705 23 C 7.499629 3.590307 1.341039 4.994355 4.997636 24 C 3.978994 7.641537 11.139099 5.197339 6.619298 25 C 7.073805 5.392246 6.615655 4.016513 2.090194 26 C 4.702538 8.726202 12.441092 6.559888 7.734959 27 C 4.976474 8.076630 11.085723 4.927074 6.716257 28 C 6.077493 10.003439 13.546877 7.484962 8.757177 29 C 6.294000 9.440140 12.307839 6.097688 7.868163 30 C 6.766619 10.329669 13.491599 7.290770 8.821348 31 C 8.191203 11.720468 14.751663 8.516554 10.059404 32 H 2.768309 2.329923 6.077219 3.305788 4.106429 33 H 3.272546 3.896493 7.442484 2.595913 2.072904 34 H 3.416594 2.314489 6.347778 3.355846 2.059476 35 H 4.387108 4.941329 6.929476 2.535734 5.195847 36 H 4.784287 3.885967 5.443342 3.114815 5.176260 37 H 3.821660 4.587194 7.067395 3.851741 5.940212 38 H 5.206635 4.606650 6.390865 0.977350 2.436211 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225280 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869979 3.462480 6.119774 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183105 6.698333 44 H 8.006790 6.393879 7.112850 4.610725 3.131517 45 H 4.433281 8.694695 12.675485 7.050997 7.968173 46 H 4.908833 7.464026 10.167078 4.009262 6.076328 47 H 6.775795 10.857084 14.537805 8.520382 9.655048 48 H 7.117699 9.921658 12.430361 6.258136 8.184095 6 7 8 9 10 6 N 0.000000 7 N 5.090238 0.000000 8 N 6.964237 2.254399 0.000000 9 N 7.613546 10.703653 12.696971 0.000000 10 C 3.234837 2.975869 4.497713 10.392815 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588745 2.428883 3.608839 10.445514 1.547208 13 C 4.674940 3.425751 4.407558 11.835116 1.535057 14 C 3.025085 5.385344 7.024930 10.102397 2.553699 15 C 1.298968 4.888088 6.496036 8.873384 2.558503 16 C 5.524586 4.317593 4.691574 12.934760 2.577534 17 C 5.502848 3.704993 4.720977 12.228995 2.548756 18 C 1.377523 5.990198 7.759635 6.865595 4.443918 19 C 6.854945 5.239804 5.241080 14.231329 3.867771 20 C 6.838027 4.733845 5.264700 13.582220 3.844791 21 C 6.060437 2.199030 1.324460 12.290292 3.602469 22 C 2.315154 6.471042 7.945846 7.773983 4.816202 23 C 7.398527 5.388162 5.486577 14.502762 4.332895 24 C 2.454675 6.708626 8.609476 5.395591 5.555435 25 C 6.400050 1.323738 1.353564 11.740738 4.126173 26 C 3.744737 7.874809 9.663809 4.833288 6.839279 27 C 2.832083 6.534042 8.614556 4.833662 5.624632 28 C 4.879701 8.737862 10.593547 3.511325 7.940686 29 C 4.217398 7.546318 9.641910 3.511309 6.917359 30 C 5.073885 8.595386 10.588096 2.592014 7.979791 31 C 6.468530 9.728622 11.726603 1.163399 9.297902 32 H 3.329166 4.967445 6.097714 10.940796 2.143590 33 H 2.971100 2.732558 4.162030 9.472639 2.161034 34 H 4.073258 3.303456 3.919512 11.130278 2.194551 35 H 2.800209 5.292553 7.171690 9.324198 2.831203 36 H 4.064200 5.514765 6.981143 11.070516 2.769908 37 H 3.253507 6.388646 7.984477 10.137264 3.502509 38 H 3.791051 1.918970 4.050319 9.732396 1.934193 39 H 5.277272 3.548285 4.951696 11.529044 2.710643 40 H 7.586065 6.077387 5.799649 15.069931 4.730404 41 H 7.579706 5.307379 5.847976 13.991609 4.714263 42 H 6.414327 3.228223 2.153102 12.899559 4.011330 43 H 3.359212 7.329320 8.687055 7.745222 5.835013 44 H 7.101386 2.103291 2.150387 11.898654 4.960478 45 H 4.108448 8.273215 9.903751 5.634089 7.126626 46 H 2.452412 5.808192 7.969713 5.652280 4.850153 47 H 5.845862 9.678883 11.457186 3.494545 8.916804 48 H 4.846290 7.696608 9.852633 3.494774 7.247788 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814343 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922276 18 C 3.675874 4.458242 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439587 22 C 3.914446 4.587001 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177824 6.532327 24 C 4.942240 5.582798 7.052457 5.333104 3.584987 25 C 5.643744 3.478775 4.235292 6.573621 6.148193 26 C 6.172395 6.711940 8.344799 6.612016 4.731269 27 C 5.224576 5.847251 7.072584 5.375648 4.124304 28 C 7.364727 7.843498 9.450378 7.687267 5.979220 29 C 6.587301 7.114801 8.343149 6.648641 5.509907 30 C 7.548363 8.024828 9.455171 7.708293 6.310055 31 C 8.922858 9.347724 10.754841 9.014313 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767853 1.089768 2.829551 4.236449 3.133506 35 H 2.167194 4.189389 3.538461 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750410 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607343 6.468998 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931636 6.400639 5.626444 43 H 4.948403 5.464095 7.199068 5.798119 3.498729 44 H 6.490804 4.461888 5.034046 7.289017 6.983630 45 H 6.359037 6.879051 8.609546 6.922031 4.861911 46 H 4.573179 5.258347 6.231656 4.612107 3.718024 47 H 8.303659 8.740469 10.432154 8.663688 6.875381 48 H 7.050526 7.552831 8.594998 6.975261 6.140498 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824631 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770289 4.299013 6.832946 4.530031 4.985246 22 C 6.664058 7.300775 1.373746 8.017093 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924215 7.806560 1.470229 9.274905 9.174915 25 C 4.906905 4.337295 7.253852 5.578284 5.069970 26 C 9.134336 9.162816 2.510949 10.499930 10.528425 27 C 8.129787 7.592938 2.482733 9.429863 8.963026 28 C 10.331747 10.158936 3.780363 11.689534 11.537146 29 C 9.451430 8.762193 3.762700 10.734373 10.121744 30 C 10.479808 9.985240 4.273612 11.801961 11.358467 31 C 11.825696 11.203401 5.702207 13.133293 12.566737 32 H 2.738179 3.859480 4.307831 3.970262 4.827056 33 H 4.139902 4.491908 3.634729 5.471532 5.748345 34 H 2.893780 4.122798 4.799494 4.169901 5.117262 35 H 4.547220 3.840706 4.099330 5.565014 4.988872 36 H 3.346742 3.011415 5.347139 4.128568 3.849931 37 H 4.530114 4.637499 4.293211 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617867 3.867765 2.148219 40 H 2.152991 3.867117 8.657952 1.083438 3.411888 41 H 3.843448 2.165784 8.927991 3.401657 1.084156 42 H 3.699276 4.790500 7.109230 4.386669 5.355545 43 H 7.582529 8.339968 2.220426 8.924874 9.593252 44 H 5.794318 4.888785 7.956049 6.362376 5.527997 45 H 9.254828 9.552124 2.745107 10.623690 10.892626 46 H 7.371384 6.637307 2.671093 8.625691 7.994836 47 H 11.260843 11.187174 4.655543 12.627790 12.564466 48 H 9.793137 8.846778 4.630079 11.020854 10.172431 21 22 23 24 25 21 C 0.000000 22 C 6.881903 0.000000 23 C 5.063879 8.855660 0.000000 24 C 7.827624 2.538461 9.809948 0.000000 25 C 2.090980 7.665360 5.625296 7.948199 0.000000 26 C 8.869127 3.026384 11.110372 1.403718 9.062864 27 C 7.996361 3.776909 9.773107 1.403218 7.763376 28 C 9.908408 4.409872 12.216129 2.425840 9.888823 29 C 9.132443 4.958868 11.008134 2.426748 8.707928 30 C 10.032677 5.218559 12.175433 2.803578 9.731586 31 C 11.259276 6.623474 13.446253 4.232192 10.808423 32 H 4.945082 4.212170 4.845078 5.688501 6.036410 33 H 3.200939 3.826934 6.131359 4.664278 3.871316 34 H 2.646437 4.615833 5.108659 6.064878 4.137499 35 H 6.403970 4.873249 5.722725 4.902774 6.523931 36 H 6.147266 5.781241 4.315746 6.398493 6.582058 37 H 7.005553 4.632303 5.935098 5.352400 7.591964 38 H 3.674879 5.668578 5.125127 5.630430 3.138569 39 H 4.680240 7.284714 3.372950 7.430686 4.273568 40 H 5.044403 8.517360 2.162736 9.989483 6.329237 41 H 5.767355 9.439578 2.145524 9.847000 5.532917 42 H 1.081130 6.952298 5.157143 8.219134 3.150568 43 H 7.618046 1.080610 9.826926 2.948441 8.470731 44 H 3.136696 8.482498 6.216926 8.509219 1.081487 45 H 9.018241 2.729621 11.352679 2.165551 9.438698 46 H 7.395857 4.042902 8.870595 2.147512 7.057199 47 H 10.758817 5.069038 13.205100 3.408739 10.799451 48 H 9.461232 5.900691 11.162487 3.409931 8.811451 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808405 6.143533 8.076901 7.522889 8.394713 33 H 5.737274 4.985726 6.842644 6.223835 7.057539 34 H 7.087436 6.531996 8.309352 7.839600 8.647172 35 H 6.243209 4.689249 7.183883 5.876891 7.031755 36 H 7.694174 6.366658 8.754327 7.608177 8.721870 37 H 6.515644 5.540845 7.612565 6.793013 7.738451 38 H 6.950305 5.295634 7.808286 6.372818 7.561283 39 H 8.816588 7.037919 9.704901 8.114787 9.397448 40 H 11.155676 10.252747 12.394143 11.584678 12.596351 41 H 11.226103 9.504230 12.161903 10.585115 11.875158 42 H 9.192554 8.547998 10.311994 9.739919 10.566394 43 H 2.918970 4.322938 4.254899 5.323128 5.299482 44 H 9.622543 8.174575 10.336511 8.997641 10.053749 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375642 3.252961 0.000000 34 H 10.008987 2.605515 1.778923 0.000000 35 H 8.273436 3.059628 4.266719 4.747886 0.000000 36 H 10.001513 2.495852 4.718874 4.526874 1.776025 37 H 9.047401 2.476030 4.855840 4.878031 1.774296 38 H 8.729646 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319928 4.529529 4.581903 3.540351 40 H 13.954417 4.494532 6.149403 4.651211 6.434441 41 H 13.020484 5.807070 6.601173 6.116758 5.550739 42 H 11.839111 4.907536 3.584445 2.546366 6.838151 43 H 6.633718 5.144526 4.666045 5.396511 5.930009 44 H 11.033621 6.968097 4.765888 5.189772 7.119255 45 H 4.581220 6.840291 5.920891 7.093357 6.713325 46 H 4.596591 5.578241 4.518514 6.038777 3.823286 47 H 2.676191 8.953783 7.720524 9.141062 8.206129 48 H 2.676153 8.052310 6.726682 8.371817 6.088263 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929039 6.135528 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410176 7.181036 4.505612 5.348150 4.682227 43 H 6.816212 5.593057 6.662759 8.345199 9.357188 44 H 7.267648 8.338407 3.663386 4.659114 7.148411 45 H 8.007992 6.736596 7.464755 9.317928 11.190503 46 H 5.532233 4.920540 4.403401 6.025991 9.500979 47 H 9.741797 8.530489 8.831859 10.759916 13.294363 48 H 7.851308 7.199938 6.471369 8.093535 11.928982 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484701 7.616169 0.000000 44 H 5.801610 4.167719 9.289875 0.000000 45 H 11.662309 9.219355 2.255152 10.080881 0.000000 46 H 8.488831 8.010669 4.795831 7.443677 4.298394 47 H 13.211269 11.115112 4.702438 11.253936 2.452105 48 H 10.531214 10.157219 6.345181 8.983265 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709259523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3115. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3400 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000014 -0.000001570 -0.000001030 2 9 -0.000000040 -0.000000402 -0.000000393 3 9 -0.000000378 0.000001976 -0.000000064 4 8 -0.000000053 0.000000809 0.000000298 5 7 0.000000444 -0.000000141 0.000001355 6 7 -0.000000046 -0.000000372 -0.000000639 7 7 0.000000301 0.000000408 0.000001813 8 7 0.000000579 0.000000090 0.000002389 9 7 0.000000092 -0.000000550 0.000000068 10 6 -0.000000028 0.000000312 0.000000052 11 6 -0.000000234 -0.000000005 -0.000000822 12 6 0.000000217 -0.000000353 0.000000607 13 6 -0.000000125 0.000000746 0.000000005 14 6 -0.000000492 0.000000685 -0.000001318 15 6 -0.000000135 -0.000000583 -0.000000793 16 6 -0.000000144 0.000000380 -0.000000205 17 6 -0.000000254 0.000001559 0.000000179 18 6 0.000000027 -0.000001047 -0.000000682 19 6 -0.000000224 0.000000778 -0.000000247 20 6 -0.000000325 0.000001982 0.000000191 21 6 0.000000607 -0.000000365 0.000001728 22 6 0.000000079 -0.000001747 -0.000000990 23 6 -0.000000301 0.000001588 -0.000000046 24 6 0.000000022 -0.000000965 -0.000000555 25 6 0.000000634 0.000000584 0.000002407 26 6 0.000000059 -0.000001602 -0.000000689 27 6 -0.000000054 -0.000000231 -0.000000230 28 6 0.000000129 -0.000001542 -0.000000404 29 6 -0.000000123 -0.000000098 -0.000000182 30 6 0.000000010 -0.000000762 -0.000000215 31 6 0.000000283 -0.000000560 -0.000000157 32 1 -0.000000228 -0.000000322 -0.000001022 33 1 0.000000297 -0.000000664 0.000000639 34 1 0.000000257 -0.000000833 0.000000361 35 1 -0.000000481 0.000001007 -0.000001105 36 1 -0.000000572 0.000001094 -0.000001328 37 1 -0.000000600 0.000000451 -0.000001901 38 1 0.000000074 0.000000864 0.000000873 39 1 -0.000000249 0.000001864 0.000000369 40 1 -0.000000200 0.000000468 -0.000000413 41 1 -0.000000398 0.000002611 0.000000336 42 1 0.000000556 -0.000000794 0.000001561 43 1 0.000000143 -0.000002333 -0.000001046 44 1 0.000000592 0.000000957 0.000002875 45 1 0.000000180 -0.000002176 -0.000000903 46 1 -0.000000095 0.000000291 -0.000000193 47 1 0.000000235 -0.000001982 -0.000000610 48 1 -0.000000052 0.000000494 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002875 RMS 0.000000897 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 0.000000031 Search for a local minimum. Step number 251 out of a maximum of 288 All quantities 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 Trust test= 0.00D+00 RLast= 3.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-2.06285678D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 -0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 -0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 -0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 -0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00001 -0.00001 3.13416 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98617 0.00000 0.00000 -0.00000 -0.00000 -0.98617 D11 1.10084 -0.00000 0.00000 -0.00000 -0.00000 1.10083 D12 -3.12433 0.00000 0.00000 -0.00000 -0.00000 -3.12433 D13 2.11781 -0.00000 0.00000 -0.00000 -0.00000 2.11781 D14 -2.07837 -0.00000 0.00000 -0.00000 -0.00000 -2.07838 D15 -0.02035 -0.00000 0.00000 -0.00000 -0.00000 -0.02035 D16 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D17 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D18 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D19 0.03714 0.00000 0.00000 0.00000 0.00000 0.03714 D20 -0.00776 0.00000 0.00000 0.00000 0.00000 -0.00776 D21 -3.11987 0.00000 0.00000 0.00000 0.00000 -3.11986 D22 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D23 -3.13389 -0.00000 0.00000 0.00000 0.00000 -3.13388 D24 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00561 D25 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D26 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00822 D29 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D30 -0.92512 0.00000 0.00000 0.00000 0.00000 -0.92512 D31 1.24543 -0.00000 0.00000 0.00000 0.00000 1.24543 D32 -2.98994 0.00000 0.00000 0.00000 0.00000 -2.98993 D33 -2.99522 0.00000 0.00000 0.00000 0.00000 -2.99522 D34 -0.82468 -0.00000 0.00000 0.00000 0.00000 -0.82468 D35 1.22314 0.00000 0.00000 0.00000 0.00000 1.22314 D36 1.17134 0.00000 0.00000 0.00000 0.00000 1.17134 D37 -2.94130 -0.00000 0.00000 0.00000 0.00000 -2.94130 D38 -0.89348 0.00000 0.00000 0.00000 0.00000 -0.89348 D39 1.15900 -0.00000 0.00000 -0.00000 -0.00000 1.15900 D40 -0.92547 0.00000 0.00000 -0.00000 -0.00000 -0.92547 D41 -3.02598 0.00000 0.00000 -0.00000 -0.00000 -3.02598 D42 -3.07281 -0.00000 0.00000 -0.00000 -0.00000 -3.07281 D43 1.12590 0.00000 0.00000 -0.00000 -0.00000 1.12590 D44 -0.97461 -0.00000 0.00000 -0.00000 -0.00000 -0.97461 D45 -0.96650 -0.00000 0.00000 -0.00000 -0.00000 -0.96650 D46 -3.05097 -0.00000 0.00000 -0.00000 -0.00000 -3.05097 D47 1.13171 -0.00000 0.00000 -0.00000 -0.00000 1.13171 D48 -3.09827 -0.00000 0.00000 -0.00000 -0.00000 -3.09828 D49 0.04798 -0.00000 0.00000 -0.00000 -0.00000 0.04798 D50 1.12400 0.00000 0.00000 0.00000 0.00000 1.12400 D51 -2.01293 0.00000 0.00000 0.00000 0.00000 -2.01293 D52 -0.98887 -0.00000 0.00000 0.00000 0.00000 -0.98887 D53 2.15738 -0.00000 0.00000 0.00000 0.00000 2.15738 D54 1.12337 0.00000 0.00000 -0.00000 -0.00000 1.12337 D55 -0.97954 0.00000 0.00000 -0.00000 -0.00000 -0.97954 D56 -3.06759 0.00000 0.00000 -0.00000 -0.00000 -3.06759 D57 -1.07617 -0.00000 0.00000 -0.00000 -0.00000 -1.07617 D58 3.10410 -0.00000 0.00000 -0.00000 -0.00000 3.10410 D59 1.01605 -0.00000 0.00000 -0.00000 -0.00000 1.01605 D60 -3.12209 0.00000 0.00000 -0.00000 -0.00000 -3.12209 D61 1.05818 0.00000 0.00000 -0.00000 -0.00000 1.05818 D62 -1.02986 0.00000 0.00000 -0.00000 -0.00000 -1.02986 D63 1.92775 0.00000 0.00000 0.00001 0.00001 1.92776 D64 -1.24532 0.00000 0.00000 0.00001 0.00001 -1.24531 D65 -2.17289 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.556231D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595304 2.560100 2 9 0 -3.572669 -1.272252 1.666717 3 9 0 -6.950207 -1.307324 -1.571069 4 8 0 -0.926174 0.488283 -1.189493 5 7 0 -2.337242 2.045234 0.855958 6 7 0 1.552296 -0.731093 0.280558 7 7 0 -2.056180 2.825216 -0.211355 8 7 0 -3.813784 3.660742 0.926643 9 7 0 8.536332 1.812220 -1.368956 10 6 0 -1.598768 -0.113591 -0.111400 11 6 0 -0.842050 -1.436832 0.230536 12 6 0 -1.565811 0.843145 1.104093 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675954 -2.318601 -1.010135 15 6 0 0.497081 -1.198520 0.876671 16 6 0 -3.964460 -0.998944 0.401763 17 6 0 -3.519976 -0.193055 -1.784363 18 6 0 2.634597 -0.650796 1.128937 19 6 0 -5.275869 -1.299030 0.071127 20 6 0 -4.827797 -0.476997 -2.166571 21 6 0 -3.386773 2.555516 1.518533 22 6 0 2.388950 -1.078352 2.411135 23 6 0 -5.685240 -1.026164 -1.225823 24 6 0 3.909275 -0.131162 0.612461 25 6 0 -2.971896 3.777372 -0.126807 26 6 0 5.071614 -0.109708 1.399183 27 6 0 3.974864 0.359449 -0.700558 28 6 0 6.261754 0.388691 0.895831 29 6 0 5.160101 0.859917 -1.215735 30 6 0 6.313196 0.878180 -0.418286 31 6 0 7.538591 1.392823 -0.942205 32 1 0 -1.464042 -1.965962 0.958904 33 1 0 -0.528802 1.131601 1.293854 34 1 0 -1.974405 0.369042 1.996209 35 1 0 -0.042108 -1.822171 -1.746415 36 1 0 -1.646869 -2.529399 -1.465634 37 1 0 -0.212389 -3.269222 -0.733905 38 1 0 -1.187105 1.430079 -1.201684 39 1 0 -2.826933 0.228601 -2.503491 40 1 0 -5.949626 -1.729863 0.802066 41 1 0 -5.179904 -0.279706 -3.172797 42 1 0 -3.793321 2.101919 2.411735 43 1 0 3.058313 -1.114286 3.258709 44 1 0 -3.024263 4.579915 -0.849854 45 1 0 5.054347 -0.489716 2.415199 46 1 0 3.078597 0.343223 -1.310230 47 1 0 7.153845 0.399486 1.512841 48 1 0 5.198793 1.238028 -2.231848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610430 4.273331 6.297522 0.000000 5 N 5.076685 3.631711 6.197544 2.932419 0.000000 6 N 2.562273 5.336625 8.720844 3.129016 4.813271 7 N 5.930686 4.755643 6.548145 2.773972 1.351491 8 N 7.158665 4.994024 6.384152 4.783390 2.189757 9 N 9.352237 12.859129 15.798902 9.556361 11.101313 10 C 3.861747 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369626 2.393664 3.840773 12 C 3.673155 2.969669 6.385353 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916997 14 C 3.916887 4.080606 6.379936 2.823717 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481545 17 C 6.260154 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261435 9.979455 4.399057 5.662356 19 C 6.538941 2.333991 2.345268 4.868624 4.520574 20 C 7.406454 4.111189 2.355565 4.136316 4.658347 21 C 5.961512 3.835144 6.096329 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138960 5.874713 23 C 7.499631 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641534 11.139099 5.197338 6.619288 25 C 7.073819 5.392250 6.615662 4.016513 2.090195 26 C 4.702538 8.726209 12.441096 6.559901 7.734987 27 C 4.976473 8.076615 11.085716 4.927051 6.716197 28 C 6.077493 10.003443 13.546881 7.484972 8.757195 29 C 6.293999 9.440125 12.307833 6.097667 7.868103 30 C 6.766618 10.329663 13.491597 7.290765 8.821326 31 C 8.191202 11.720461 14.751662 8.516548 10.059379 32 H 2.768308 2.329923 6.077218 3.305787 4.106430 33 H 3.272561 3.896494 7.442484 2.595915 2.072904 34 H 3.416607 2.314489 6.347778 3.355846 2.059477 35 H 4.387104 4.941331 6.929477 2.535732 5.195846 36 H 4.784282 3.885969 5.443342 3.114813 5.176261 37 H 3.821648 4.587195 7.067395 3.851739 5.940212 38 H 5.206645 4.606652 6.390866 0.977350 2.436211 39 H 6.469806 4.494366 4.497763 2.325276 3.850436 40 H 6.940891 2.570399 2.609880 5.841366 5.225283 41 H 8.361934 5.195118 2.599135 4.755788 5.451325 42 H 5.869995 3.462480 6.119771 4.877827 2.131624 43 H 2.446471 6.821240 11.114607 6.183111 6.698342 44 H 8.006804 6.393883 7.112859 4.610725 3.131518 45 H 4.433281 8.694710 12.675493 7.051022 7.968236 46 H 4.908832 7.464001 10.167067 4.009215 6.076226 47 H 6.775795 10.857094 14.537812 8.520399 9.655087 48 H 7.117698 9.921636 12.430351 6.258102 8.184006 6 7 8 9 10 6 N 0.000000 7 N 5.090227 0.000000 8 N 6.964227 2.254399 0.000000 9 N 7.613547 10.703621 12.696935 0.000000 10 C 3.234833 2.975871 4.497713 10.392807 0.000000 11 C 2.496691 4.453587 5.941467 10.053296 1.562212 12 C 3.588736 2.428883 3.608840 10.445495 1.547209 13 C 4.674938 3.425755 4.407558 11.835111 1.535057 14 C 3.025090 5.385344 7.024930 10.102408 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524584 4.317598 4.691576 12.934755 2.577534 17 C 5.502847 3.704998 4.720977 12.228992 2.548756 18 C 1.377523 5.990194 7.759632 6.865595 4.443917 19 C 6.854944 5.239809 5.241082 14.231325 3.867771 20 C 6.838025 4.733851 5.264701 13.582218 3.844791 21 C 6.060428 2.199029 1.324460 12.290261 3.602469 22 C 2.315154 6.471050 7.945857 7.773982 4.816206 23 C 7.398526 5.388168 5.486579 14.502759 4.332896 24 C 2.454675 6.708614 8.609465 5.395591 5.555432 25 C 6.400040 1.323738 1.353564 11.740701 4.126174 26 C 3.744735 7.874837 9.663844 4.833288 6.839289 27 C 2.832085 6.533974 8.614485 4.833662 5.624611 28 C 4.879700 8.737880 10.593570 3.511325 7.940693 29 C 4.217400 7.546250 9.641837 3.511309 6.917339 30 C 5.073885 8.595361 10.588069 2.592014 7.979785 31 C 6.468531 9.728593 11.726571 1.163399 9.297895 32 H 3.329166 4.967446 6.097715 10.940798 2.143590 33 H 2.971088 2.732557 4.162031 9.472616 2.161034 34 H 4.073251 3.303456 3.919512 11.130260 2.194551 35 H 2.800213 5.292552 7.171689 9.324211 2.831203 36 H 4.064203 5.514767 6.981143 11.070528 2.769908 37 H 3.253514 6.388647 7.984477 10.137281 3.502508 38 H 3.791045 1.918971 4.050318 9.732381 1.934193 39 H 5.277271 3.548289 4.951696 11.529042 2.710643 40 H 7.586063 6.077392 5.799652 15.069926 4.730404 41 H 7.579705 5.307385 5.847977 13.991609 4.714263 42 H 6.414319 3.228223 2.153102 12.899531 4.011329 43 H 3.359212 7.329328 8.687067 7.745219 5.835017 44 H 7.101375 2.103291 2.150387 11.898612 4.960479 45 H 4.108444 8.273279 9.903829 5.634089 7.126647 46 H 2.452418 5.808076 7.969595 5.652281 4.850115 47 H 5.845860 9.678924 11.457238 3.494545 8.916818 48 H 4.846293 7.696505 9.852520 3.494774 7.247758 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922276 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439586 22 C 3.914446 4.587008 6.197632 4.757829 2.438891 23 C 5.074064 5.088470 2.797945 5.177825 6.532326 24 C 4.942240 5.582790 7.052455 5.333107 3.584987 25 C 5.643745 3.478775 4.235296 6.573622 6.148192 26 C 6.172392 6.711961 8.344806 6.612001 4.731267 27 C 5.224579 5.847205 7.072569 5.375677 4.124306 28 C 7.364726 7.843512 9.450383 7.687257 5.979219 29 C 6.587304 7.114758 8.343135 6.648668 5.509908 30 C 7.548364 8.024813 9.455167 7.708301 6.310055 31 C 8.922859 9.347707 10.754837 9.014324 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797431 1.092979 3.466707 4.151375 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133505 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396273 7.033532 42 H 5.098077 2.873367 3.931634 6.400638 5.626443 43 H 4.948404 5.464103 7.199071 5.798116 3.498729 44 H 6.490804 4.461888 5.034050 7.289018 6.983629 45 H 6.359031 6.879099 8.609561 6.921999 4.861907 46 H 4.573185 5.258270 6.231630 4.612159 3.718028 47 H 8.303656 8.740498 10.432165 8.663668 6.875379 48 H 7.050531 7.552767 8.594976 6.975302 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299012 6.832944 4.530032 4.985245 22 C 6.664060 7.300778 1.373746 8.017094 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806559 1.470228 9.274904 9.174915 25 C 4.906910 4.337300 7.253848 5.578290 5.069976 26 C 9.134343 9.162823 2.510949 10.499935 10.528430 27 C 8.129773 7.592926 2.482733 9.429852 8.963018 28 C 10.331751 10.158942 3.780362 11.689537 11.537151 29 C 9.451417 8.762181 3.762700 10.734363 10.121736 30 C 10.479804 9.985238 4.273612 11.801957 11.358465 31 C 11.825691 11.203398 5.702207 13.133290 12.566736 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471533 5.748346 34 H 2.893780 4.122798 4.799492 4.169901 5.117262 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492592 5.581312 38 H 4.023046 2.901098 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699274 4.790497 7.109229 4.386667 5.355542 43 H 7.582531 8.339971 2.220425 8.924875 9.593254 44 H 5.794324 4.888791 7.956045 6.362384 5.528005 45 H 9.254842 9.552137 2.745106 10.623701 10.892637 46 H 7.371362 6.637285 2.671093 8.625673 7.994820 47 H 11.260852 11.187185 4.655543 12.627798 12.564475 48 H 9.793117 8.846760 4.630079 11.020839 10.172417 21 22 23 24 25 21 C 0.000000 22 C 6.881913 0.000000 23 C 5.063879 8.855662 0.000000 24 C 7.827614 2.538461 9.809946 0.000000 25 C 2.090980 7.665368 5.625302 7.948187 0.000000 26 C 8.869159 3.026385 11.110377 1.403718 9.062896 27 C 7.996298 3.776907 9.773098 1.403218 7.763302 28 C 9.908429 4.409872 12.216133 2.425840 9.888844 29 C 9.132379 4.958866 11.008126 2.426748 8.707851 30 C 10.032653 5.218558 12.175431 2.803577 9.731557 31 C 11.259248 6.623473 13.446251 4.232192 10.808389 32 H 4.945083 4.212170 4.845077 5.688501 6.036412 33 H 3.200939 3.826943 6.131360 4.664269 3.871316 34 H 2.646437 4.615840 5.108659 6.064870 4.137499 35 H 6.403969 4.873246 5.722726 4.902778 6.523930 36 H 6.147266 5.781238 4.315747 6.398497 6.582059 37 H 7.005553 4.632295 5.935099 5.352405 7.591965 38 H 3.674878 5.668585 5.125128 5.630425 3.138570 39 H 4.680238 7.284718 3.372950 7.430686 4.273571 40 H 5.044404 8.517360 2.162736 9.989481 6.329243 41 H 5.767355 9.439581 2.145524 9.847001 5.532923 42 H 1.081130 6.952309 5.157139 8.219126 3.150568 43 H 7.618057 1.080610 9.826928 2.948439 8.470740 44 H 3.136696 8.482507 6.216934 8.509205 1.081487 45 H 9.018312 2.729624 11.352689 2.165551 9.438771 46 H 7.395752 4.042900 8.870580 2.147512 7.057076 47 H 10.758863 5.069039 13.205108 3.408739 10.799499 48 H 9.461135 5.900688 11.162474 3.409931 8.811334 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385880 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143537 8.076898 7.522893 8.394714 33 H 5.737300 4.985670 6.842660 6.223783 7.057520 34 H 7.087455 6.531956 8.309364 7.839561 8.647158 35 H 6.243194 4.689280 7.183874 5.876921 7.031765 36 H 7.694160 6.366684 8.754318 7.608203 8.721879 37 H 6.515619 5.540890 7.612549 6.793056 7.738464 38 H 6.950325 5.295593 7.808300 6.372778 7.561271 39 H 8.816596 7.037907 9.704908 8.114776 9.397446 40 H 11.155680 10.252737 12.394146 11.584668 12.596347 41 H 11.226109 9.504223 12.161908 10.585109 11.875158 42 H 9.192585 8.547940 10.312015 9.739860 10.566373 43 H 2.918972 4.322933 4.254899 5.323123 5.299479 44 H 9.622576 8.174497 10.336532 8.997559 10.053718 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375621 3.252962 0.000000 34 H 10.008971 2.605516 1.778923 0.000000 35 H 8.273448 3.059628 4.266717 4.747886 0.000000 36 H 10.001524 2.495851 4.718873 4.526875 1.776026 37 H 9.047417 2.476030 4.855839 4.878031 1.774296 38 H 8.729632 4.034592 2.598107 3.460081 3.490686 39 H 10.546900 4.319926 4.529530 4.581903 3.540351 40 H 13.954413 4.494531 6.149403 4.651211 6.434442 41 H 13.020484 5.807068 6.601174 6.116758 5.550740 42 H 11.839086 4.907536 3.584447 2.546366 6.838150 43 H 6.633714 5.144525 4.666054 5.396518 5.930006 44 H 11.033584 6.968099 4.765887 5.189772 7.119255 45 H 4.581221 6.840284 5.920949 7.093402 6.713294 46 H 4.596591 5.578249 4.518420 6.038711 3.823347 47 H 2.676191 8.953779 7.720558 9.141089 8.206110 48 H 2.676153 8.052317 6.726607 8.371760 6.088309 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822066 0.000000 39 H 3.174313 4.711904 2.413978 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410176 7.181036 4.505611 5.348147 4.682225 43 H 6.816208 5.593050 6.662767 8.345203 9.357189 44 H 7.267650 8.338407 3.663387 4.659119 7.148418 45 H 8.007962 6.736543 7.464795 9.317942 11.190513 46 H 5.532281 4.920620 4.403323 6.025968 9.500962 47 H 9.741778 8.530457 8.831886 10.759928 13.294370 48 H 7.851348 7.200002 6.471306 8.093516 11.928967 41 42 43 44 45 41 H 0.000000 42 H 6.227500 0.000000 43 H 10.484703 7.616181 0.000000 44 H 5.801618 4.167719 9.289884 0.000000 45 H 11.662319 9.219425 2.255160 10.080956 0.000000 46 H 8.488818 8.010574 4.795825 7.443548 4.298394 47 H 13.211278 11.115158 4.702440 11.253986 2.452106 48 H 10.531203 10.157129 6.345175 8.983138 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710525619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2600. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2451 753. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3370 687. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000036 -0.000001615 -0.000001123 2 9 0.000000004 -0.000000378 -0.000000418 3 9 -0.000000378 0.000001981 -0.000000060 4 8 -0.000000099 0.000000932 0.000000329 5 7 0.000000345 -0.000000142 0.000001235 6 7 -0.000000074 -0.000000437 -0.000000665 7 7 0.000000587 0.000000533 0.000001839 8 7 0.000000790 0.000000190 0.000002570 9 7 0.000000129 -0.000000550 0.000000049 10 6 -0.000000092 0.000000380 0.000000052 11 6 -0.000000193 0.000000013 -0.000000750 12 6 0.000000216 -0.000000427 0.000000511 13 6 -0.000000136 0.000000769 0.000000052 14 6 -0.000000463 0.000000669 -0.000001295 15 6 -0.000000162 -0.000000608 -0.000000768 16 6 -0.000000137 0.000000384 -0.000000191 17 6 -0.000000262 0.000001578 0.000000185 18 6 0.000000019 -0.000001085 -0.000000713 19 6 -0.000000210 0.000000785 -0.000000264 20 6 -0.000000331 0.000001980 0.000000175 21 6 0.000000464 -0.000000357 0.000001747 22 6 0.000000068 -0.000001691 -0.000000908 23 6 -0.000000311 0.000001576 -0.000000049 24 6 0.000000024 -0.000000942 -0.000000563 25 6 0.000000369 0.000000292 0.000002280 26 6 0.000000102 -0.000001588 -0.000000685 27 6 -0.000000021 -0.000000216 -0.000000279 28 6 0.000000150 -0.000001453 -0.000000535 29 6 0.000000005 -0.000000129 -0.000000119 30 6 0.000000076 -0.000000751 -0.000000235 31 6 0.000000048 -0.000000641 -0.000000045 32 1 -0.000000217 -0.000000324 -0.000001022 33 1 0.000000302 -0.000000659 0.000000624 34 1 0.000000238 -0.000000850 0.000000368 35 1 -0.000000500 0.000001001 -0.000001083 36 1 -0.000000565 0.000001081 -0.000001345 37 1 -0.000000611 0.000000446 -0.000001913 38 1 0.000000096 0.000000853 0.000000890 39 1 -0.000000247 0.000001873 0.000000367 40 1 -0.000000193 0.000000466 -0.000000412 41 1 -0.000000394 0.000002615 0.000000334 42 1 0.000000553 -0.000000790 0.000001550 43 1 0.000000160 -0.000002327 -0.000001019 44 1 0.000000614 0.000000948 0.000002885 45 1 0.000000159 -0.000002137 -0.000000864 46 1 -0.000000100 0.000000258 -0.000000205 47 1 0.000000202 -0.000001960 -0.000000602 48 1 -0.000000062 0.000000455 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002885 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000034 Search for a local minimum. Step number 252 out of a maximum of 288 All quantities 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= -1.27D-11 DEPred=-1.56D-11 R= 8.18D-01 Trust test= 8.18D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.43682282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. 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 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 -0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 -0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 -0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 -0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 -0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A59 2.25449 0.00000 0.00000 0.00000 0.00000 2.25449 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 -0.00000 0.00000 0.00000 0.00000 2.12519 A64 2.08611 0.00000 0.00000 -0.00000 -0.00000 2.08611 A65 2.07189 -0.00000 0.00000 -0.00000 -0.00000 2.07189 A66 2.00203 0.00000 0.00000 0.00000 0.00000 2.00203 A67 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 -0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10173 0.00000 0.00000 0.00000 0.00000 2.10173 A71 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A72 2.11072 -0.00000 0.00000 0.00000 0.00000 2.11072 A73 2.07413 0.00000 0.00000 -0.00000 -0.00000 2.07413 A74 2.09833 -0.00000 0.00000 0.00000 0.00000 2.09833 A75 2.09136 -0.00000 0.00000 0.00000 0.00000 2.09136 A76 2.09851 0.00000 0.00000 -0.00000 -0.00000 2.09851 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D3 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D4 3.13416 -0.00000 0.00000 0.00000 0.00000 3.13417 D5 -2.80321 0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 -0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 -0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 -0.00000 0.00000 -0.00000 -0.00000 3.11056 D9 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 0.00000 0.00000 0.00000 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D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.230911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595300 2.560095 2 9 0 -3.572667 -1.272264 1.666709 3 9 0 -6.950205 -1.307317 -1.571078 4 8 0 -0.926175 0.488297 -1.189487 5 7 0 -2.337248 2.045228 0.855975 6 7 0 1.552299 -0.731095 0.280552 7 7 0 -2.056191 2.825217 -0.211335 8 7 0 -3.813792 3.660734 0.926675 9 7 0 8.536342 1.812196 -1.368964 10 6 0 -1.598769 -0.113587 -0.111400 11 6 0 -0.842049 -1.436830 0.230527 12 6 0 -1.565814 0.843140 1.104101 13 6 0 -3.049142 -0.441381 -0.492668 14 6 0 -0.675951 -2.318590 -1.010150 15 6 0 0.497082 -1.198520 0.876664 16 6 0 -3.964458 -0.998948 0.401757 17 6 0 -3.519976 -0.193041 -1.784363 18 6 0 2.634597 -0.650794 1.128933 19 6 0 -5.275867 -1.299033 0.071118 20 6 0 -4.827797 -0.476983 -2.166573 21 6 0 -3.386778 2.555505 1.518556 22 6 0 2.388948 -1.078346 2.411132 23 6 0 -5.685239 -1.026158 -1.225830 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971909 3.777369 -0.126779 26 6 0 5.071600 -0.109647 1.399203 27 6 0 3.974885 0.359384 -0.700584 28 6 0 6.261741 0.388745 0.895850 29 6 0 5.160124 0.859845 -1.215763 30 6 0 6.313202 0.878167 -0.418291 31 6 0 7.538599 1.392804 -0.942212 32 1 0 -1.464039 -1.965965 0.958892 33 1 0 -0.528806 1.131597 1.293863 34 1 0 -1.974406 0.369029 1.996213 35 1 0 -0.042105 -1.822154 -1.746426 36 1 0 -1.646866 -2.529385 -1.465651 37 1 0 -0.212385 -3.269213 -0.733927 38 1 0 -1.187109 1.430093 -1.201671 39 1 0 -2.826933 0.228622 -2.503489 40 1 0 -5.949624 -1.729873 0.802054 41 1 0 -5.179903 -0.279685 -3.172799 42 1 0 -3.793321 2.101902 2.411758 43 1 0 3.058308 -1.114281 3.258707 44 1 0 -3.024281 4.579917 -0.849821 45 1 0 5.054317 -0.489599 2.415239 46 1 0 3.078630 0.343112 -1.310273 47 1 0 7.153819 0.399588 1.512878 48 1 0 5.198829 1.237905 -2.231894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439092 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076673 3.631708 6.197541 2.932418 0.000000 6 N 2.562273 5.336626 8.720845 3.129020 4.813280 7 N 5.930675 4.755639 6.548138 2.773970 1.351490 8 N 7.158651 4.994022 6.384152 4.783391 2.189757 9 N 9.352238 12.859133 15.798903 9.556367 11.101334 10 C 3.861741 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673144 2.969667 6.385352 2.407404 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916892 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231482 1.352149 3.591915 3.738331 3.481542 17 C 6.260151 3.616268 3.612973 2.746981 3.657879 18 C 2.537916 6.261435 9.979455 4.399056 5.662357 19 C 6.538938 2.333992 2.345268 4.868624 4.520571 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961498 3.835143 6.096331 4.202548 1.341979 22 C 1.712090 6.011042 10.155304 5.138956 5.874705 23 C 7.499628 3.590308 1.341039 4.994356 4.997636 24 C 3.978994 7.641535 11.139099 5.197339 6.619295 25 C 7.073807 5.392245 6.615654 4.016512 2.090194 26 C 4.702538 8.726201 12.441092 6.559890 7.734960 27 C 4.976474 8.076626 11.085722 4.927071 6.716247 28 C 6.077493 10.003438 13.546877 7.484963 8.757177 29 C 6.294000 9.440136 12.307839 6.097685 7.868152 30 C 6.766619 10.329666 13.491599 7.290770 8.821342 31 C 8.191203 11.720465 14.751664 8.516553 10.059398 32 H 2.768309 2.329923 6.077218 3.305788 4.106429 33 H 3.272548 3.896493 7.442483 2.595913 2.072904 34 H 3.416595 2.314488 6.347778 3.355846 2.059476 35 H 4.387107 4.941330 6.929477 2.535734 5.195847 36 H 4.784286 3.885968 5.443342 3.114815 5.176260 37 H 3.821658 4.587194 7.067395 3.851741 5.940212 38 H 5.206637 4.606650 6.390865 0.977350 2.436210 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940888 2.570400 2.609880 5.841366 5.225280 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869979 3.462482 6.119777 4.877829 2.131624 43 H 2.446470 6.821236 11.114605 6.183106 6.698332 44 H 8.006792 6.393878 7.112848 4.610724 3.131517 45 H 4.433281 8.694695 12.675486 7.051001 7.968180 46 H 4.908833 7.464021 10.167077 4.009255 6.076312 47 H 6.775795 10.857084 14.537806 8.520384 9.655051 48 H 7.117699 9.921653 12.430361 6.258131 8.184080 6 7 8 9 10 6 N 0.000000 7 N 5.090236 0.000000 8 N 6.964235 2.254399 0.000000 9 N 7.613546 10.703648 12.696963 0.000000 10 C 3.234837 2.975869 4.497714 10.392813 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588743 2.428883 3.608839 10.445510 1.547208 13 C 4.674940 3.425750 4.407559 11.835115 1.535057 14 C 3.025086 5.385343 7.024931 10.102399 2.553700 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524586 4.317592 4.691575 12.934759 2.577534 17 C 5.502849 3.704992 4.720979 12.228995 2.548756 18 C 1.377523 5.990197 7.759633 6.865595 4.443917 19 C 6.854945 5.239803 5.241081 14.231328 3.867771 20 C 6.838027 4.733844 5.264702 13.582221 3.844791 21 C 6.060435 2.199029 1.324460 12.290284 3.602470 22 C 2.315154 6.471043 7.945846 7.773983 4.816202 23 C 7.398527 5.388161 5.486579 14.502762 4.332895 24 C 2.454675 6.708624 8.609472 5.395591 5.555434 25 C 6.400049 1.323738 1.353564 11.740731 4.126172 26 C 3.744737 7.874812 9.663811 4.833288 6.839280 27 C 2.832083 6.534032 8.614544 4.833662 5.624629 28 C 4.879701 8.737863 10.593547 3.511325 7.940687 29 C 4.217398 7.546308 9.641897 3.511309 6.917356 30 C 5.073885 8.595381 10.588089 2.592014 7.979790 31 C 6.468531 9.728617 11.726595 1.163399 9.297900 32 H 3.329166 4.967444 6.097714 10.940797 2.143590 33 H 2.971097 2.732558 4.162030 9.472633 2.161034 34 H 4.073256 3.303456 3.919512 11.130273 2.194551 35 H 2.800210 5.292552 7.171691 9.324201 2.831204 36 H 4.064201 5.514764 6.981144 11.070519 2.769908 37 H 3.253509 6.388646 7.984478 10.137269 3.502509 38 H 3.791051 1.918969 4.050319 9.732393 1.934193 39 H 5.277273 3.548284 4.951697 11.529045 2.710643 40 H 7.586064 6.077386 5.799650 15.069929 4.730403 41 H 7.579706 5.307378 5.847978 13.991610 4.714263 42 H 6.414325 3.228223 2.153102 12.899550 4.011331 43 H 3.359212 7.329321 8.687054 7.745222 5.835013 44 H 7.101385 2.103291 2.150387 11.898647 4.960477 45 H 4.108448 8.273223 9.903759 5.634089 7.126629 46 H 2.452413 5.808175 7.969694 5.652281 4.850147 47 H 5.845862 9.678888 11.457189 3.494545 8.916805 48 H 4.846290 7.696593 9.852614 3.494774 7.247783 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834032 5.829747 20 C 4.749061 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587001 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582795 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235291 6.573621 6.148193 26 C 6.172394 6.711941 8.344799 6.612015 4.731268 27 C 5.224576 5.847243 7.072582 5.375653 4.124304 28 C 7.364727 7.843498 9.450378 7.687267 5.979220 29 C 6.587301 7.114793 8.343147 6.648646 5.509907 30 C 7.548363 8.024824 9.455170 7.708295 6.310055 31 C 8.922858 9.347720 10.754841 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579913 34 H 2.767852 1.089768 2.829550 4.236449 3.133505 35 H 2.167193 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788217 3.750411 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931639 6.400640 5.626443 43 H 4.948404 5.464095 7.199067 5.798120 3.498729 44 H 6.490803 4.461888 5.034045 7.289016 6.983630 45 H 6.359036 6.879056 8.609547 6.922028 4.861910 46 H 4.573180 5.258335 6.231653 4.612115 3.718025 47 H 8.303659 8.740471 10.432155 8.663686 6.875381 48 H 7.050527 7.552820 8.594995 6.975267 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299014 6.832943 4.530033 4.985248 22 C 6.664057 7.300775 1.373746 8.017092 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274904 9.174915 25 C 4.906904 4.337294 7.253851 5.578283 5.069969 26 C 9.134336 9.162817 2.510949 10.499930 10.528426 27 C 8.129784 7.592936 2.482733 9.429861 8.963026 28 C 10.331746 10.158937 3.780363 11.689533 11.537147 29 C 9.451427 8.762192 3.762700 10.734371 10.121744 30 C 10.479807 9.985241 4.273612 11.801960 11.358467 31 C 11.825695 11.203401 5.702207 13.133293 12.566738 32 H 2.738178 3.859480 4.307831 3.970261 4.827056 33 H 4.139901 4.491908 3.634727 5.471532 5.748345 34 H 2.893779 4.122798 4.799492 4.169900 5.117262 35 H 4.547220 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011416 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699278 4.790502 7.109227 4.386672 5.355548 43 H 7.582527 8.339968 2.220425 8.924872 9.593251 44 H 5.794317 4.888784 7.956048 6.362375 5.527995 45 H 9.254829 9.552126 2.745107 10.623690 10.892628 46 H 7.371381 6.637305 2.671093 8.625688 7.994835 47 H 11.260843 11.187176 4.655543 12.627790 12.564468 48 H 9.793134 8.846776 4.630079 11.020852 10.172430 21 22 23 24 25 21 C 0.000000 22 C 6.881901 0.000000 23 C 5.063880 8.855660 0.000000 24 C 7.827619 2.538461 9.809947 0.000000 25 C 2.090980 7.665360 5.625295 7.948196 0.000000 26 C 8.869128 3.026384 11.110372 1.403718 9.062867 27 C 7.996350 3.776909 9.773106 1.403218 7.763364 28 C 9.908407 4.409871 12.216129 2.425840 9.888824 29 C 9.132431 4.958867 11.008133 2.426748 8.707915 30 C 10.032669 5.218559 12.175433 2.803578 9.731580 31 C 11.259268 6.623474 13.446253 4.232192 10.808416 32 H 4.945083 4.212170 4.845078 5.688501 6.036410 33 H 3.200938 3.826934 6.131359 4.664275 3.871316 34 H 2.646437 4.615832 5.108658 6.064874 4.137499 35 H 6.403971 4.873249 5.722726 4.902776 6.523931 36 H 6.147268 5.781242 4.315747 6.398495 6.582057 37 H 7.005554 4.632303 5.935098 5.352402 7.591964 38 H 3.674879 5.668579 5.125127 5.630429 3.138568 39 H 4.680241 7.284715 3.372950 7.430687 4.273567 40 H 5.044404 8.517358 2.162736 9.989482 6.329236 41 H 5.767357 9.439579 2.145524 9.847001 5.532916 42 H 1.081130 6.952296 5.157146 8.219129 3.150568 43 H 7.618044 1.080610 9.826925 2.948441 8.470731 44 H 3.136696 8.482499 6.216924 8.509217 1.081487 45 H 9.018247 2.729621 11.352680 2.165551 9.438707 46 H 7.395840 4.042902 8.870593 2.147512 7.057181 47 H 10.758819 5.069038 13.205101 3.408739 10.799456 48 H 9.461215 5.900690 11.162486 3.409931 8.811433 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737275 4.985716 6.842644 6.223825 7.057533 34 H 7.087436 6.531988 8.309351 7.839592 8.647168 35 H 6.243207 4.689254 7.183883 5.876896 7.031757 36 H 7.694173 6.366663 8.754327 7.608182 8.721872 37 H 6.515642 5.540853 7.612565 6.793021 7.738455 38 H 6.950308 5.295629 7.808288 6.372813 7.561281 39 H 8.816590 7.037918 9.704903 8.114786 9.397448 40 H 11.155675 10.252745 12.394143 11.584676 12.596349 41 H 11.226105 9.504231 12.161905 10.585116 11.875159 42 H 9.192553 8.547986 10.311991 9.739907 10.566387 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622547 8.174564 10.336513 8.997629 10.053744 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252962 0.000000 34 H 10.008982 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526875 1.776025 37 H 9.047405 2.476030 4.855840 4.878031 1.774296 38 H 8.729644 4.034592 2.598106 3.460081 3.490688 39 H 10.546903 4.319927 4.529529 4.581903 3.540352 40 H 13.954416 4.494531 6.149402 4.651210 6.434442 41 H 13.020485 5.807069 6.601173 6.116758 5.550741 42 H 11.839103 4.907537 3.584444 2.546366 6.838153 43 H 6.633717 5.144526 4.666044 5.396509 5.930009 44 H 11.033615 6.968096 4.765888 5.189771 7.119255 45 H 4.581221 6.840290 5.920897 7.093361 6.713321 46 H 4.596591 5.578242 4.518498 6.038766 3.823296 47 H 2.676191 8.953783 7.720527 9.141063 8.206127 48 H 2.676153 8.052311 6.726669 8.371806 6.088270 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174314 4.711906 2.413977 0.000000 40 H 4.929040 6.135528 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410179 7.181038 4.505612 5.348152 4.682230 43 H 6.816212 5.593058 6.662760 8.345200 9.357186 44 H 7.267647 8.338406 3.663385 4.659112 7.148410 45 H 8.007989 6.736591 7.464761 9.317931 11.190503 46 H 5.532241 4.920553 4.403390 6.025989 9.500976 47 H 9.741795 8.530486 8.831862 10.759918 13.294363 48 H 7.851315 7.199949 6.471360 8.093533 11.928979 41 42 43 44 45 41 H 0.000000 42 H 6.227506 0.000000 43 H 10.484701 7.616166 0.000000 44 H 5.801608 4.167719 9.289876 0.000000 45 H 11.662311 9.219360 2.255153 10.080891 0.000000 46 H 8.488831 8.010653 4.795830 7.443659 4.298394 47 H 13.211271 11.115113 4.702438 11.253942 2.452105 48 H 10.531214 10.157203 6.345180 8.983246 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710410569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 709. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2390 730. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001542 -0.000000975 2 9 -0.000000072 -0.000000406 -0.000000419 3 9 -0.000000408 0.000001967 -0.000000073 4 8 -0.000000039 0.000000760 0.000000288 5 7 0.000000568 -0.000000033 0.000001223 6 7 0.000000022 -0.000000311 -0.000000681 7 7 0.000000061 0.000000221 0.000002021 8 7 0.000000408 0.000000222 0.000002184 9 7 0.000000211 -0.000000491 0.000000020 10 6 -0.000000010 0.000000280 0.000000047 11 6 -0.000000271 -0.000000011 -0.000000857 12 6 0.000000128 -0.000000166 0.000000674 13 6 -0.000000166 0.000000708 -0.000000038 14 6 -0.000000513 0.000000680 -0.000001326 15 6 -0.000000176 -0.000000597 -0.000000771 16 6 -0.000000098 0.000000390 -0.000000214 17 6 -0.000000225 0.000001549 0.000000219 18 6 0.000000015 -0.000001057 -0.000000586 19 6 -0.000000211 0.000000773 -0.000000215 20 6 -0.000000311 0.000001987 0.000000195 21 6 0.000000841 -0.000000624 0.000001786 22 6 0.000000072 -0.000001764 -0.000001059 23 6 -0.000000290 0.000001599 -0.000000058 24 6 -0.000000028 -0.000000977 -0.000000576 25 6 0.000000817 0.000000709 0.000002444 26 6 0.000000142 -0.000001585 -0.000000683 27 6 -0.000000013 -0.000000202 -0.000000273 28 6 0.000000165 -0.000001480 -0.000000590 29 6 0.000000027 -0.000000074 -0.000000082 30 6 0.000000176 -0.000000695 -0.000000267 31 6 -0.000000169 -0.000000759 0.000000028 32 1 -0.000000224 -0.000000321 -0.000001029 33 1 0.000000291 -0.000000686 0.000000651 34 1 0.000000280 -0.000000834 0.000000347 35 1 -0.000000461 0.000001019 -0.000001128 36 1 -0.000000573 0.000001105 -0.000001318 37 1 -0.000000592 0.000000450 -0.000001894 38 1 0.000000077 0.000000856 0.000000859 39 1 -0.000000256 0.000001855 0.000000379 40 1 -0.000000211 0.000000465 -0.000000412 41 1 -0.000000405 0.000002611 0.000000333 42 1 0.000000520 -0.000000793 0.000001609 43 1 0.000000130 -0.000002343 -0.000001064 44 1 0.000000573 0.000000972 0.000002872 45 1 0.000000174 -0.000002196 -0.000000894 46 1 -0.000000107 0.000000291 -0.000000192 47 1 0.000000182 -0.000002000 -0.000000613 48 1 -0.000000076 0.000000478 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002872 RMS 0.000000900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000057 Search for a local minimum. Step number 253 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= 1.18D-11 DEPred=-1.23D-11 R=-9.61D-01 Trust test=-9.61D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-5.65059927D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37198 0.62802 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 -0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 -0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 -0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 -0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 -0.00000 0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04304 0.00000 -0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 -0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 -0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -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 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.050982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595304 2.560098 2 9 0 -3.572668 -1.272257 1.666714 3 9 0 -6.950207 -1.307321 -1.571072 4 8 0 -0.926174 0.488288 -1.189491 5 7 0 -2.337244 2.045232 0.855964 6 7 0 1.552297 -0.731094 0.280555 7 7 0 -2.056184 2.825216 -0.211348 8 7 0 -3.813785 3.660740 0.926655 9 7 0 8.536335 1.812212 -1.368959 10 6 0 -1.598768 -0.113590 -0.111400 11 6 0 -0.842050 -1.436831 0.230532 12 6 0 -1.565812 0.843143 1.104096 13 6 0 -3.049143 -0.441384 -0.492667 14 6 0 -0.675953 -2.318597 -1.010141 15 6 0 0.497081 -1.198521 0.876668 16 6 0 -3.964459 -0.998946 0.401761 17 6 0 -3.519976 -0.193050 -1.784363 18 6 0 2.634597 -0.650795 1.128935 19 6 0 -5.275868 -1.299031 0.071124 20 6 0 -4.827797 -0.476992 -2.166571 21 6 0 -3.386774 2.555513 1.518542 22 6 0 2.388949 -1.078350 2.411134 23 6 0 -5.685240 -1.026161 -1.225825 24 6 0 3.909276 -0.131163 0.612460 25 6 0 -2.971900 3.777370 -0.126798 26 6 0 5.071608 -0.109685 1.399191 27 6 0 3.974872 0.359425 -0.700567 28 6 0 6.261749 0.388711 0.895838 29 6 0 5.160109 0.859891 -1.215745 30 6 0 6.313198 0.878176 -0.418287 31 6 0 7.538593 1.392817 -0.942207 32 1 0 -1.464041 -1.965963 0.958899 33 1 0 -0.528803 1.131599 1.293857 34 1 0 -1.974405 0.369037 1.996210 35 1 0 -0.042107 -1.822165 -1.746419 36 1 0 -1.646868 -2.529394 -1.465641 37 1 0 -0.212388 -3.269219 -0.733914 38 1 0 -1.187106 1.430084 -1.201679 39 1 0 -2.826933 0.228609 -2.503490 40 1 0 -5.949625 -1.729867 0.802062 41 1 0 -5.179904 -0.279698 -3.172797 42 1 0 -3.793320 2.101913 2.411744 43 1 0 3.058311 -1.114284 3.258708 44 1 0 -3.024269 4.579915 -0.849843 45 1 0 5.054335 -0.489672 2.415214 46 1 0 3.078609 0.343181 -1.310246 47 1 0 7.153835 0.399525 1.512855 48 1 0 5.198806 1.237983 -2.231865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610428 4.273331 6.297522 0.000000 5 N 5.076681 3.631710 6.197543 2.932418 0.000000 6 N 2.562273 5.336625 8.720845 3.129017 4.813274 7 N 5.930682 4.755642 6.548143 2.773971 1.351490 8 N 7.158660 4.994024 6.384153 4.783390 2.189757 9 N 9.352237 12.859130 15.798902 9.556363 11.101320 10 C 3.861745 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673151 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916889 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307640 16 C 5.231484 1.352149 3.591915 3.738331 3.481544 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261434 9.979455 4.399057 5.662356 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961507 3.835144 6.096331 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138959 5.874710 23 C 7.499629 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641533 11.139099 5.197338 6.619290 25 C 7.073815 5.392248 6.615659 4.016512 2.090195 26 C 4.702538 8.726205 12.441094 6.559897 7.734976 27 C 4.976473 8.076618 11.085719 4.927058 6.716215 28 C 6.077493 10.003441 13.546879 7.484968 8.757187 29 C 6.293999 9.440128 12.307835 6.097674 7.868120 30 C 6.766618 10.329663 13.491598 7.290767 8.821331 31 C 8.191202 11.720462 14.751662 8.516549 10.059385 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272556 3.896493 7.442484 2.595914 2.072904 34 H 3.416603 2.314488 6.347777 3.355846 2.059476 35 H 4.387105 4.941330 6.929477 2.535733 5.195846 36 H 4.784283 3.885968 5.443343 3.114814 5.176260 37 H 3.821652 4.587195 7.067395 3.851740 5.940212 38 H 5.206642 4.606651 6.390866 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869989 3.462482 6.119774 4.877828 2.131624 43 H 2.446470 6.821238 11.114606 6.183109 6.698338 44 H 8.006799 6.393881 7.112855 4.610724 3.131517 45 H 4.433281 8.694704 12.675490 7.051014 7.968214 46 H 4.908832 7.464008 10.167071 4.009230 6.076257 47 H 6.775795 10.857089 14.537810 8.520393 9.655073 48 H 7.117698 9.921642 12.430355 6.258112 8.184032 6 7 8 9 10 6 N 0.000000 7 N 5.090230 0.000000 8 N 6.964229 2.254399 0.000000 9 N 7.613546 10.703630 12.696943 0.000000 10 C 3.234834 2.975869 4.497713 10.392809 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588738 2.428883 3.608840 10.445500 1.547208 13 C 4.674939 3.425753 4.407559 11.835112 1.535057 14 C 3.025089 5.385343 7.024930 10.102405 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524584 4.317595 4.691576 12.934756 2.577534 17 C 5.502848 3.704995 4.720978 12.228993 2.548756 18 C 1.377523 5.990195 7.759632 6.865595 4.443917 19 C 6.854944 5.239807 5.241083 14.231326 3.867771 20 C 6.838026 4.733848 5.264702 13.582219 3.844791 21 C 6.060430 2.199029 1.324460 12.290268 3.602469 22 C 2.315154 6.471047 7.945852 7.773982 4.816205 23 C 7.398526 5.388165 5.486580 14.502760 4.332895 24 C 2.454675 6.708617 8.609467 5.395591 5.555433 25 C 6.400043 1.323738 1.353564 11.740711 4.126173 26 C 3.744736 7.874827 9.663830 4.833288 6.839285 27 C 2.832084 6.533995 8.614506 4.833662 5.624618 28 C 4.879700 8.737873 10.593560 3.511325 7.940690 29 C 4.217399 7.546271 9.641858 3.511309 6.917345 30 C 5.073885 8.595367 10.588075 2.592014 7.979786 31 C 6.468531 9.728601 11.726578 1.163399 9.297896 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971091 2.732558 4.162030 9.472622 2.161034 34 H 4.073253 3.303456 3.919512 11.130264 2.194551 35 H 2.800212 5.292552 7.171690 9.324207 2.831203 36 H 4.064202 5.514765 6.981144 11.070524 2.769908 37 H 3.253512 6.388646 7.984478 10.137277 3.502509 38 H 3.791047 1.918969 4.050318 9.732385 1.934193 39 H 5.277272 3.548287 4.951696 11.529043 2.710643 40 H 7.586063 6.077390 5.799653 15.069927 4.730404 41 H 7.579706 5.307382 5.847978 13.991610 4.714263 42 H 6.414321 3.228223 2.153102 12.899536 4.011330 43 H 3.359212 7.329325 8.687061 7.745220 5.835015 44 H 7.101379 2.103291 2.150387 11.898623 4.960478 45 H 4.108445 8.273258 9.903802 5.634089 7.126640 46 H 2.452416 5.808112 7.969631 5.652280 4.850126 47 H 5.845861 9.678910 11.457218 3.494545 8.916813 48 H 4.846292 7.696536 9.852553 3.494774 7.247767 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911296 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587005 6.197631 4.757831 2.438891 23 C 5.074063 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582792 7.052456 5.333107 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711953 8.344804 6.612007 4.731268 27 C 5.224578 5.847219 7.072573 5.375668 4.124305 28 C 7.364726 7.843506 9.450381 7.687261 5.979219 29 C 6.587303 7.114770 8.343139 6.648660 5.509908 30 C 7.548364 8.024816 9.455168 7.708299 6.310055 31 C 8.922859 9.347711 10.754838 9.014321 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788216 3.750411 39 H 3.766741 3.870757 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626443 43 H 4.948404 5.464100 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034048 7.289016 6.983629 45 H 6.359033 6.879082 8.609556 6.922010 4.861908 46 H 4.573183 5.258293 6.231638 4.612143 3.718027 47 H 8.303657 8.740487 10.432162 8.663675 6.875380 48 H 7.050530 7.552787 8.594983 6.975289 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299013 6.832943 4.530033 4.985247 22 C 6.664059 7.300777 1.373746 8.017093 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806560 1.470228 9.274904 9.174915 25 C 4.906908 4.337297 7.253849 5.578288 5.069973 26 C 9.134340 9.162821 2.510949 10.499932 10.528429 27 C 8.129777 7.592930 2.482733 9.429856 8.963021 28 C 10.331749 10.158940 3.780362 11.689535 11.537150 29 C 9.451420 8.762185 3.762700 10.734365 10.121739 30 C 10.479804 9.985239 4.273612 11.801958 11.358466 31 C 11.825692 11.203399 5.702207 13.133290 12.566737 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748346 34 H 2.893779 4.122798 4.799492 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023046 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790499 7.109227 4.386670 5.355545 43 H 7.582529 8.339970 2.220425 8.924873 9.593253 44 H 5.794321 4.888788 7.956045 6.362380 5.528001 45 H 9.254837 9.552133 2.745106 10.623696 10.892633 46 H 7.371369 6.637293 2.671093 8.625679 7.994826 47 H 11.260848 11.187181 4.655543 12.627795 12.564473 48 H 9.793123 8.846766 4.630079 11.020844 10.172422 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827615 2.538461 9.809947 0.000000 25 C 2.090980 7.665365 5.625299 7.948189 0.000000 26 C 8.869146 3.026384 11.110375 1.403718 9.062884 27 C 7.996316 3.776908 9.773101 1.403218 7.763324 28 C 9.908420 4.409871 12.216131 2.425840 9.888835 29 C 9.132397 4.958866 11.008129 2.426748 8.707874 30 C 10.032658 5.218558 12.175432 2.803577 9.731564 31 C 11.259254 6.623473 13.446251 4.232192 10.808398 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826939 6.131359 4.664270 3.871316 34 H 2.646437 4.615837 5.108658 6.064872 4.137499 35 H 6.403970 4.873247 5.722726 4.902777 6.523930 36 H 6.147267 5.781239 4.315747 6.398496 6.582058 37 H 7.005553 4.632298 5.935098 5.352405 7.591964 38 H 3.674878 5.668583 5.125128 5.630427 3.138569 39 H 4.680240 7.284717 3.372950 7.430686 4.273569 40 H 5.044405 8.517359 2.162736 9.989481 6.329241 41 H 5.767356 9.439580 2.145524 9.847001 5.532920 42 H 1.081130 6.952304 5.157143 8.219126 3.150568 43 H 7.618051 1.080610 9.826927 2.948440 8.470736 44 H 3.136696 8.482504 6.216930 8.509209 1.081487 45 H 9.018287 2.729623 11.352685 2.165551 9.438746 46 H 7.395784 4.042901 8.870585 2.147512 7.057114 47 H 10.758845 5.069039 13.205105 3.408739 10.799482 48 H 9.461163 5.900689 11.162478 3.409931 8.811369 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143536 8.076899 7.522891 8.394714 33 H 5.737290 4.985687 6.842653 6.223798 7.057524 34 H 7.087448 6.531967 8.309358 7.839572 8.647161 35 H 6.243199 4.689271 7.183878 5.876912 7.031762 36 H 7.694165 6.366677 8.754321 7.608195 8.721877 37 H 6.515628 5.540877 7.612555 6.793043 7.738461 38 H 6.950318 5.295606 7.808295 6.372791 7.561274 39 H 8.816594 7.037911 9.704907 8.114780 9.397447 40 H 11.155677 10.252740 12.394144 11.584670 12.596347 41 H 11.226107 9.504226 12.161907 10.585112 11.875159 42 H 9.192572 8.547956 10.312005 9.739876 10.566377 43 H 2.918971 4.322935 4.254899 5.323125 5.299480 44 H 9.622564 8.174521 10.336524 8.997584 10.053726 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375626 3.252961 0.000000 34 H 10.008974 2.605516 1.778923 0.000000 35 H 8.273445 3.059628 4.266717 4.747886 0.000000 36 H 10.001521 2.495852 4.718873 4.526875 1.776025 37 H 9.047413 2.476030 4.855839 4.878031 1.774296 38 H 8.729636 4.034592 2.598106 3.460081 3.490687 39 H 10.546901 4.319927 4.529530 4.581903 3.540352 40 H 13.954414 4.494530 6.149403 4.651210 6.434442 41 H 13.020485 5.807069 6.601174 6.116758 5.550741 42 H 11.839091 4.907537 3.584445 2.546366 6.838152 43 H 6.633715 5.144526 4.666050 5.396515 5.930007 44 H 11.033594 6.968098 4.765887 5.189772 7.119254 45 H 4.581221 6.840286 5.920929 7.093387 6.713304 46 H 4.596591 5.578247 4.518448 6.038731 3.823328 47 H 2.676191 8.953780 7.720546 9.141079 8.206117 48 H 2.676153 8.052315 6.726629 8.371777 6.088295 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410178 7.181037 4.505611 5.348150 4.682229 43 H 6.816210 5.593053 6.662764 8.345202 9.357187 44 H 7.267649 8.338407 3.663385 4.659115 7.148415 45 H 8.007972 6.736561 7.464782 9.317938 11.190508 46 H 5.532266 4.920595 4.403347 6.025976 9.500967 47 H 9.741785 8.530468 8.831877 10.759924 13.294367 48 H 7.851336 7.199983 6.471326 8.093523 11.928971 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484702 7.616175 0.000000 44 H 5.801614 4.167719 9.289880 0.000000 45 H 11.662316 9.219400 2.255158 10.080931 0.000000 46 H 8.488823 8.010602 4.795827 7.443588 4.298394 47 H 13.211275 11.115139 4.702440 11.253969 2.452106 48 H 10.531207 10.157155 6.345177 8.983177 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710918683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 4.34D-15 for 3518 2981. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2372 1708. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000016 -0.000001579 -0.000001081 2 9 -0.000000035 -0.000000397 -0.000000404 3 9 -0.000000383 0.000001977 -0.000000066 4 8 -0.000000062 0.000000794 0.000000321 5 7 0.000000312 -0.000000134 0.000001452 6 7 -0.000000220 -0.000000442 -0.000000633 7 7 0.000000501 0.000000513 0.000001587 8 7 0.000000722 -0.000000092 0.000002501 9 7 0.000000093 -0.000000555 0.000000067 10 6 -0.000000034 0.000000285 0.000000023 11 6 -0.000000189 -0.000000001 -0.000000760 12 6 0.000000298 -0.000000488 0.000000570 13 6 -0.000000126 0.000000773 0.000000023 14 6 -0.000000482 0.000000688 -0.000001316 15 6 -0.000000049 -0.000000544 -0.000000833 16 6 -0.000000145 0.000000386 -0.000000210 17 6 -0.000000236 0.000001568 0.000000195 18 6 -0.000000014 -0.000001036 -0.000000790 19 6 -0.000000212 0.000000779 -0.000000244 20 6 -0.000000330 0.000001986 0.000000176 21 6 0.000000395 -0.000000197 0.000001784 22 6 0.000000062 -0.000001768 -0.000000856 23 6 -0.000000318 0.000001575 -0.000000030 24 6 0.000000062 -0.000000947 -0.000000549 25 6 0.000000506 0.000000547 0.000002455 26 6 0.000000146 -0.000001581 -0.000000645 27 6 -0.000000038 -0.000000207 -0.000000326 28 6 0.000000134 -0.000001464 -0.000000551 29 6 0.000000038 -0.000000108 -0.000000105 30 6 0.000000082 -0.000000736 -0.000000251 31 6 0.000000086 -0.000000638 -0.000000070 32 1 -0.000000218 -0.000000315 -0.000001037 33 1 0.000000299 -0.000000637 0.000000641 34 1 0.000000244 -0.000000823 0.000000357 35 1 -0.000000494 0.000000995 -0.000001093 36 1 -0.000000562 0.000001091 -0.000001330 37 1 -0.000000609 0.000000460 -0.000001909 38 1 0.000000063 0.000000892 0.000000889 39 1 -0.000000247 0.000001870 0.000000367 40 1 -0.000000198 0.000000467 -0.000000418 41 1 -0.000000401 0.000002616 0.000000327 42 1 0.000000602 -0.000000771 0.000001488 43 1 0.000000185 -0.000002335 -0.000000999 44 1 0.000000614 0.000000948 0.000002865 45 1 0.000000156 -0.000002154 -0.000000876 46 1 -0.000000114 0.000000256 -0.000000200 47 1 0.000000200 -0.000001967 -0.000000592 48 1 -0.000000070 0.000000451 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002865 RMS 0.000000896 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 0.000000026 Search for a local minimum. Step number 254 out of a maximum of 288 All quantities 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= -2.36D-11 DEPred=-2.05D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-7.77368641D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00979 D103 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13266 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14085 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 0.00000 0.00000 0.00000 0.00000 3.13437 D112 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.000022 0.000004 NO Predicted change in Energy=-4.340044D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595300 2.560095 2 9 0 -3.572668 -1.272264 1.666709 3 9 0 -6.950205 -1.307317 -1.571078 4 8 0 -0.926175 0.488297 -1.189487 5 7 0 -2.337248 2.045229 0.855975 6 7 0 1.552299 -0.731094 0.280552 7 7 0 -2.056191 2.825218 -0.211335 8 7 0 -3.813792 3.660734 0.926674 9 7 0 8.536341 1.812197 -1.368964 10 6 0 -1.598768 -0.113587 -0.111400 11 6 0 -0.842049 -1.436830 0.230527 12 6 0 -1.565814 0.843140 1.104101 13 6 0 -3.049142 -0.441381 -0.492668 14 6 0 -0.675951 -2.318590 -1.010149 15 6 0 0.497082 -1.198520 0.876664 16 6 0 -3.964459 -0.998948 0.401757 17 6 0 -3.519976 -0.193042 -1.784363 18 6 0 2.634597 -0.650793 1.128933 19 6 0 -5.275867 -1.299033 0.071118 20 6 0 -4.827797 -0.476983 -2.166573 21 6 0 -3.386779 2.555505 1.518556 22 6 0 2.388948 -1.078346 2.411132 23 6 0 -5.685239 -1.026158 -1.225830 24 6 0 3.909277 -0.131163 0.612458 25 6 0 -2.971909 3.777370 -0.126779 26 6 0 5.071600 -0.109649 1.399203 27 6 0 3.974884 0.359386 -0.700583 28 6 0 6.261742 0.388744 0.895849 29 6 0 5.160123 0.859847 -1.215762 30 6 0 6.313202 0.878168 -0.418291 31 6 0 7.538599 1.392805 -0.942212 32 1 0 -1.464039 -1.965965 0.958892 33 1 0 -0.528806 1.131597 1.293863 34 1 0 -1.974406 0.369029 1.996213 35 1 0 -0.042105 -1.822155 -1.746425 36 1 0 -1.646866 -2.529386 -1.465651 37 1 0 -0.212385 -3.269213 -0.733926 38 1 0 -1.187109 1.430092 -1.201671 39 1 0 -2.826933 0.228621 -2.503489 40 1 0 -5.949624 -1.729872 0.802054 41 1 0 -5.179903 -0.279686 -3.172799 42 1 0 -3.793322 2.101901 2.411757 43 1 0 3.058309 -1.114282 3.258707 44 1 0 -3.024281 4.579917 -0.849821 45 1 0 5.054318 -0.489602 2.415238 46 1 0 3.078629 0.343114 -1.310272 47 1 0 7.153820 0.399586 1.512877 48 1 0 5.198828 1.237908 -2.231893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439092 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076674 3.631708 6.197541 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129019 4.813279 7 N 5.930676 4.755639 6.548139 2.773971 1.351491 8 N 7.158652 4.994022 6.384151 4.783391 2.189757 9 N 9.352238 12.859133 15.798903 9.556366 11.101334 10 C 3.861742 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673144 2.969667 6.385352 2.407404 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916892 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231483 1.352149 3.591915 3.738331 3.481542 17 C 6.260152 3.616268 3.612973 2.746981 3.657879 18 C 2.537916 6.261435 9.979455 4.399056 5.662357 19 C 6.538938 2.333992 2.345268 4.868624 4.520571 20 C 7.406452 4.111189 2.355565 4.136317 4.658345 21 C 5.961499 3.835142 6.096330 4.202549 1.341979 22 C 1.712090 6.011042 10.155304 5.138956 5.874706 23 C 7.499628 3.590308 1.341039 4.994356 4.997636 24 C 3.978994 7.641535 11.139099 5.197339 6.619295 25 C 7.073808 5.392245 6.615654 4.016513 2.090194 26 C 4.702538 8.726202 12.441092 6.559890 7.734961 27 C 4.976474 8.076626 11.085722 4.927070 6.716246 28 C 6.077493 10.003438 13.546878 7.484964 8.757178 29 C 6.294000 9.440136 12.307839 6.097685 7.868151 30 C 6.766619 10.329666 13.491599 7.290769 8.821342 31 C 8.191202 11.720465 14.751663 8.516553 10.059398 32 H 2.768309 2.329923 6.077218 3.305788 4.106429 33 H 3.272549 3.896493 7.442483 2.595913 2.072904 34 H 3.416595 2.314488 6.347778 3.355846 2.059476 35 H 4.387107 4.941330 6.929477 2.535734 5.195847 36 H 4.784286 3.885968 5.443342 3.114814 5.176260 37 H 3.821657 4.587194 7.067395 3.851741 5.940212 38 H 5.206637 4.606650 6.390865 0.977350 2.436210 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940888 2.570400 2.609880 5.841366 5.225280 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869980 3.462481 6.119776 4.877829 2.131624 43 H 2.446470 6.821237 11.114605 6.183106 6.698333 44 H 8.006793 6.393878 7.112849 4.610724 3.131517 45 H 4.433281 8.694696 12.675486 7.051001 7.968182 46 H 4.908833 7.464021 10.167077 4.009254 6.076310 47 H 6.775795 10.857084 14.537806 8.520384 9.655052 48 H 7.117699 9.921653 12.430360 6.258130 8.184079 6 7 8 9 10 6 N 0.000000 7 N 5.090236 0.000000 8 N 6.964234 2.254399 0.000000 9 N 7.613546 10.703647 12.696962 0.000000 10 C 3.234836 2.975869 4.497714 10.392813 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588742 2.428883 3.608839 10.445509 1.547208 13 C 4.674940 3.425751 4.407558 11.835115 1.535057 14 C 3.025086 5.385344 7.024931 10.102399 2.553699 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524586 4.317593 4.691574 12.934759 2.577534 17 C 5.502849 3.704993 4.720978 12.228995 2.548756 18 C 1.377523 5.990197 7.759633 6.865595 4.443917 19 C 6.854945 5.239803 5.241080 14.231328 3.867771 20 C 6.838027 4.733845 5.264702 13.582220 3.844791 21 C 6.060435 2.199030 1.324460 12.290283 3.602470 22 C 2.315154 6.471043 7.945847 7.773983 4.816203 23 C 7.398527 5.388161 5.486578 14.502762 4.332895 24 C 2.454675 6.708624 8.609473 5.395591 5.555434 25 C 6.400049 1.323738 1.353564 11.740731 4.126172 26 C 3.744737 7.874813 9.663812 4.833288 6.839280 27 C 2.832083 6.534031 8.614543 4.833662 5.624628 28 C 4.879701 8.737864 10.593548 3.511325 7.940687 29 C 4.217398 7.546307 9.641896 3.511309 6.917355 30 C 5.073885 8.595381 10.588089 2.592014 7.979789 31 C 6.468531 9.728616 11.726595 1.163399 9.297900 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971097 2.732558 4.162030 9.472632 2.161034 34 H 4.073256 3.303456 3.919512 11.130273 2.194551 35 H 2.800210 5.292552 7.171691 9.324201 2.831203 36 H 4.064201 5.514765 6.981144 11.070519 2.769908 37 H 3.253509 6.388646 7.984478 10.137269 3.502509 38 H 3.791051 1.918970 4.050319 9.732393 1.934193 39 H 5.277273 3.548285 4.951698 11.529044 2.710643 40 H 7.586064 6.077386 5.799650 15.069929 4.730404 41 H 7.579706 5.307379 5.847978 13.991610 4.714263 42 H 6.414325 3.228223 2.153102 12.899550 4.011331 43 H 3.359212 7.329322 8.687055 7.745222 5.835013 44 H 7.101385 2.103291 2.150387 11.898646 4.960478 45 H 4.108448 8.273225 9.903761 5.634089 7.126629 46 H 2.452413 5.808173 7.969692 5.652280 4.850146 47 H 5.845862 9.678889 11.457191 3.494545 8.916805 48 H 4.846290 7.696591 9.852612 3.494774 7.247783 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814344 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587001 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582795 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235292 6.573621 6.148193 26 C 6.172394 6.711941 8.344800 6.612015 4.731268 27 C 5.224576 5.847242 7.072581 5.375654 4.124305 28 C 7.364727 7.843499 9.450378 7.687266 5.979220 29 C 6.587302 7.114792 8.343147 6.648646 5.509907 30 C 7.548363 8.024824 9.455170 7.708295 6.310055 31 C 8.922858 9.347719 10.754840 9.014316 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767852 1.089768 2.829550 4.236449 3.133505 35 H 2.167193 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931638 6.400640 5.626443 43 H 4.948404 5.464096 7.199068 5.798119 3.498729 44 H 6.490804 4.461888 5.034046 7.289017 6.983630 45 H 6.359036 6.879057 8.609548 6.922027 4.861910 46 H 4.573180 5.258333 6.231652 4.612116 3.718025 47 H 8.303659 8.740472 10.432156 8.663685 6.875381 48 H 7.050527 7.552819 8.594995 6.975268 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299014 6.832944 4.530032 4.985247 22 C 6.664058 7.300775 1.373746 8.017092 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924214 7.806560 1.470228 9.274905 9.174915 25 C 4.906905 4.337295 7.253851 5.578284 5.069970 26 C 9.134337 9.162817 2.510949 10.499930 10.528426 27 C 8.129784 7.592936 2.482733 9.429861 8.963026 28 C 10.331746 10.158937 3.780363 11.689534 11.537148 29 C 9.451427 8.762191 3.762700 10.734371 10.121744 30 C 10.479807 9.985240 4.273612 11.801960 11.358467 31 C 11.825695 11.203401 5.702207 13.133292 12.566738 32 H 2.738178 3.859480 4.307831 3.970261 4.827056 33 H 4.139901 4.491908 3.634727 5.471532 5.748345 34 H 2.893780 4.122798 4.799492 4.169900 5.117262 35 H 4.547220 3.840707 4.099330 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790501 7.109227 4.386671 5.355548 43 H 7.582528 8.339968 2.220425 8.924873 9.593252 44 H 5.794317 4.888785 7.956048 6.362376 5.527997 45 H 9.254829 9.552126 2.745107 10.623691 10.892628 46 H 7.371381 6.637304 2.671093 8.625688 7.994834 47 H 11.260843 11.187176 4.655543 12.627791 12.564468 48 H 9.793133 8.846776 4.630079 11.020852 10.172430 21 22 23 24 25 21 C 0.000000 22 C 6.881902 0.000000 23 C 5.063880 8.855660 0.000000 24 C 7.827619 2.538461 9.809947 0.000000 25 C 2.090980 7.665361 5.625295 7.948196 0.000000 26 C 8.869129 3.026384 11.110372 1.403718 9.062868 27 C 7.996349 3.776909 9.773106 1.403218 7.763363 28 C 9.908408 4.409871 12.216129 2.425840 9.888825 29 C 9.132430 4.958868 11.008133 2.426748 8.707914 30 C 10.032670 5.218559 12.175433 2.803578 9.731580 31 C 11.259268 6.623474 13.446253 4.232192 10.808416 32 H 4.945082 4.212170 4.845078 5.688501 6.036410 33 H 3.200938 3.826935 6.131359 4.664275 3.871316 34 H 2.646437 4.615833 5.108659 6.064874 4.137499 35 H 6.403971 4.873249 5.722726 4.902776 6.523931 36 H 6.147267 5.781241 4.315747 6.398494 6.582057 37 H 7.005553 4.632302 5.935098 5.352402 7.591964 38 H 3.674879 5.668579 5.125127 5.630429 3.138569 39 H 4.680241 7.284715 3.372950 7.430686 4.273568 40 H 5.044403 8.517359 2.162736 9.989482 6.329236 41 H 5.767357 9.439579 2.145524 9.847001 5.532917 42 H 1.081130 6.952297 5.157145 8.219130 3.150568 43 H 7.618045 1.080610 9.826926 2.948441 8.470732 44 H 3.136696 8.482500 6.216925 8.509217 1.081487 45 H 9.018249 2.729621 11.352680 2.165551 9.438708 46 H 7.395839 4.042902 8.870593 2.147512 7.057179 47 H 10.758821 5.069038 13.205101 3.408739 10.799457 48 H 9.461214 5.900690 11.162485 3.409931 8.811431 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522889 8.394713 33 H 5.737276 4.985715 6.842644 6.223824 7.057533 34 H 7.087437 6.531987 8.309351 7.839592 8.647167 35 H 6.243207 4.689254 7.183883 5.876897 7.031757 36 H 7.694172 6.366663 8.754326 7.608182 8.721872 37 H 6.515641 5.540854 7.612564 6.793022 7.738455 38 H 6.950308 5.295628 7.808288 6.372812 7.561281 39 H 8.816590 7.037918 9.704903 8.114786 9.397448 40 H 11.155675 10.252745 12.394143 11.584676 12.596349 41 H 11.226105 9.504230 12.161905 10.585115 11.875159 42 H 9.192555 8.547985 10.311993 9.739906 10.566387 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622548 8.174562 10.336514 8.997628 10.053743 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375636 3.252962 0.000000 34 H 10.008982 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266718 4.747886 0.000000 36 H 10.001516 2.495852 4.718874 4.526875 1.776025 37 H 9.047405 2.476030 4.855840 4.878031 1.774296 38 H 8.729644 4.034592 2.598106 3.460081 3.490688 39 H 10.546903 4.319927 4.529529 4.581903 3.540352 40 H 13.954416 4.494531 6.149402 4.651211 6.434442 41 H 13.020485 5.807069 6.601173 6.116758 5.550740 42 H 11.839103 4.907536 3.584444 2.546366 6.838152 43 H 6.633717 5.144526 4.666045 5.396510 5.930009 44 H 11.033614 6.968097 4.765888 5.189771 7.119255 45 H 4.581220 6.840290 5.920899 7.093362 6.713320 46 H 4.596591 5.578242 4.518496 6.038765 3.823297 47 H 2.676191 8.953783 7.720528 9.141064 8.206127 48 H 2.676153 8.052311 6.726667 8.371805 6.088271 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929040 6.135529 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410178 7.181037 4.505612 5.348152 4.682229 43 H 6.816211 5.593057 6.662761 8.345200 9.357187 44 H 7.267648 8.338407 3.663386 4.659114 7.148410 45 H 8.007988 6.736589 7.464761 9.317931 11.190503 46 H 5.532241 4.920554 4.403389 6.025988 9.500976 47 H 9.741794 8.530485 8.831863 10.759918 13.294363 48 H 7.851315 7.199950 6.471359 8.093533 11.928979 41 42 43 44 45 41 H 0.000000 42 H 6.227506 0.000000 43 H 10.484701 7.616168 0.000000 44 H 5.801609 4.167719 9.289877 0.000000 45 H 11.662311 9.219362 2.255153 10.080892 0.000000 46 H 8.488830 8.010652 4.795830 7.443656 4.298394 47 H 13.211271 11.115115 4.702438 11.253943 2.452105 48 H 10.531214 10.157201 6.345180 8.983244 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710171655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 2469 2095. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1643 1448. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000014 -0.000001562 -0.000000992 2 9 -0.000000056 -0.000000403 -0.000000400 3 9 -0.000000393 0.000001972 -0.000000068 4 8 -0.000000062 0.000000795 0.000000299 5 7 0.000000478 -0.000000116 0.000001348 6 7 0.000000001 -0.000000342 -0.000000647 7 7 0.000000207 0.000000337 0.000001876 8 7 0.000000504 0.000000109 0.000002335 9 7 0.000000091 -0.000000549 0.000000069 10 6 -0.000000034 0.000000304 0.000000063 11 6 -0.000000256 -0.000000002 -0.000000857 12 6 0.000000183 -0.000000293 0.000000636 13 6 -0.000000144 0.000000732 -0.000000019 14 6 -0.000000497 0.000000681 -0.000001330 15 6 -0.000000125 -0.000000589 -0.000000786 16 6 -0.000000119 0.000000386 -0.000000222 17 6 -0.000000235 0.000001555 0.000000211 18 6 0.000000020 -0.000001049 -0.000000663 19 6 -0.000000216 0.000000776 -0.000000232 20 6 -0.000000312 0.000001987 0.000000190 21 6 0.000000702 -0.000000440 0.000001730 22 6 0.000000086 -0.000001750 -0.000001025 23 6 -0.000000302 0.000001590 -0.000000045 24 6 0.000000008 -0.000000970 -0.000000552 25 6 0.000000719 0.000000648 0.000002408 26 6 0.000000039 -0.000001603 -0.000000690 27 6 -0.000000067 -0.000000245 -0.000000211 28 6 0.000000124 -0.000001558 -0.000000364 29 6 -0.000000162 -0.000000096 -0.000000202 30 6 0.000000004 -0.000000763 -0.000000207 31 6 0.000000338 -0.000000539 -0.000000183 32 1 -0.000000227 -0.000000323 -0.000001021 33 1 0.000000292 -0.000000669 0.000000642 34 1 0.000000269 -0.000000829 0.000000353 35 1 -0.000000477 0.000001009 -0.000001108 36 1 -0.000000571 0.000001099 -0.000001322 37 1 -0.000000595 0.000000446 -0.000001899 38 1 0.000000081 0.000000859 0.000000861 39 1 -0.000000252 0.000001859 0.000000372 40 1 -0.000000205 0.000000466 -0.000000412 41 1 -0.000000402 0.000002611 0.000000331 42 1 0.000000549 -0.000000795 0.000001574 43 1 0.000000129 -0.000002337 -0.000001062 44 1 0.000000583 0.000000972 0.000002865 45 1 0.000000187 -0.000002188 -0.000000916 46 1 -0.000000093 0.000000301 -0.000000189 47 1 0.000000243 -0.000001992 -0.000000612 48 1 -0.000000050 0.000000507 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002865 RMS 0.000000898 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 0.000000047 Search for a local minimum. Step number 255 out of a maximum of 288 All quantities 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= 3.00D-11 DEPred=-4.34D-12 R=-6.92D+00 Trust test=-6.92D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-4.49767626D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 -0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 -0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 -0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07414 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 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D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000388 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-3.195610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763584 -1.595308 2.560103 2 9 0 -3.572669 -1.272243 1.666723 3 9 0 -6.950209 -1.307328 -1.571061 4 8 0 -0.926173 0.488273 -1.189499 5 7 0 -2.337237 2.045238 0.855946 6 7 0 1.552294 -0.731092 0.280561 7 7 0 -2.056174 2.825214 -0.211372 8 7 0 -3.813775 3.660749 0.926623 9 7 0 8.536326 1.812238 -1.368949 10 6 0 -1.598767 -0.113594 -0.111402 11 6 0 -0.842051 -1.436834 0.230540 12 6 0 -1.565808 0.843148 1.104086 13 6 0 -3.049143 -0.441389 -0.492665 14 6 0 -0.675956 -2.318610 -1.010126 15 6 0 0.497080 -1.198521 0.876675 16 6 0 -3.964460 -0.998942 0.401768 17 6 0 -3.519977 -0.193065 -1.784362 18 6 0 2.634596 -0.650798 1.128939 19 6 0 -5.275870 -1.299027 0.071134 20 6 0 -4.827799 -0.477007 -2.166568 21 6 0 -3.386767 2.555525 1.518518 22 6 0 2.388951 -1.078356 2.411136 23 6 0 -5.685242 -1.026167 -1.225817 24 6 0 3.909274 -0.131162 0.612463 25 6 0 -2.971887 3.777372 -0.126828 26 6 0 5.071624 -0.109749 1.399170 27 6 0 3.974851 0.359494 -0.700540 28 6 0 6.261762 0.388654 0.895820 29 6 0 5.160086 0.859967 -1.215715 30 6 0 6.313192 0.878189 -0.418281 31 6 0 7.538586 1.392837 -0.942199 32 1 0 -1.464044 -1.965960 0.958911 33 1 0 -0.528799 1.131603 1.293845 34 1 0 -1.974402 0.369050 1.996205 35 1 0 -0.042109 -1.822184 -1.746409 36 1 0 -1.646871 -2.529408 -1.465625 37 1 0 -0.212393 -3.269230 -0.733892 38 1 0 -1.187103 1.430070 -1.201694 39 1 0 -2.826933 0.228587 -2.503494 40 1 0 -5.949627 -1.729855 0.802076 41 1 0 -5.179905 -0.279721 -3.172796 42 1 0 -3.793315 2.101933 2.411723 43 1 0 3.058314 -1.114288 3.258710 44 1 0 -3.024254 4.579911 -0.849879 45 1 0 5.054366 -0.489796 2.415171 46 1 0 3.078575 0.343299 -1.310200 47 1 0 7.153862 0.399417 1.512817 48 1 0 5.198768 1.238113 -2.231815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439098 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610434 4.273332 6.297522 0.000000 5 N 5.076693 3.631712 6.197546 2.932419 0.000000 6 N 2.562273 5.336623 8.720844 3.129014 4.813266 7 N 5.930693 4.755644 6.548148 2.773972 1.351490 8 N 7.158674 4.994025 6.384154 4.783390 2.189758 9 N 9.352237 12.859124 15.798902 9.556358 11.101297 10 C 3.861751 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369625 2.393664 3.840773 12 C 3.673162 2.969669 6.385353 2.407405 1.449722 13 C 5.018745 2.372205 4.138974 2.420093 2.916997 14 C 3.916884 4.080607 6.379937 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231487 1.352149 3.591915 3.738332 3.481546 17 C 6.260156 3.616268 3.612973 2.746980 3.657882 18 C 2.537916 6.261433 9.979455 4.399058 5.662354 19 C 6.538941 2.333991 2.345268 4.868624 4.520576 20 C 7.406455 4.111189 2.355565 4.136316 4.658348 21 C 5.961520 3.835144 6.096331 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138964 5.874718 23 C 7.499631 3.590307 1.341039 4.994355 4.997640 24 C 3.978994 7.641531 11.139098 5.197337 6.619282 25 C 7.073827 5.392251 6.615665 4.016513 2.090195 26 C 4.702538 8.726212 12.441098 6.559909 7.735003 27 C 4.976473 8.076605 11.085713 4.927038 6.716161 28 C 6.077492 10.003445 13.546883 7.484978 8.757205 29 C 6.293998 9.440116 12.307830 6.097655 7.868068 30 C 6.766617 10.329659 13.491597 7.290763 8.821314 31 C 8.191201 11.720457 14.751662 8.516545 10.059365 32 H 2.768307 2.329923 6.077217 3.305787 4.106431 33 H 3.272569 3.896494 7.442485 2.595915 2.072904 34 H 3.416614 2.314489 6.347778 3.355846 2.059477 35 H 4.387101 4.941332 6.929478 2.535731 5.195846 36 H 4.784279 3.885970 5.443343 3.114812 5.176261 37 H 3.821642 4.587196 7.067396 3.851739 5.940212 38 H 5.206650 4.606652 6.390866 0.977350 2.436211 39 H 6.469808 4.494366 4.497763 2.325276 3.850437 40 H 6.940890 2.570399 2.609880 5.841366 5.225284 41 H 8.361935 5.195118 2.599135 4.755788 5.451327 42 H 5.870003 3.462481 6.119772 4.877827 2.131624 43 H 2.446471 6.821240 11.114607 6.183114 6.698346 44 H 8.006811 6.393884 7.112863 4.610725 3.131518 45 H 4.433280 8.694719 12.675497 7.051036 7.968272 46 H 4.908832 7.463987 10.167061 4.009189 6.076166 47 H 6.775794 10.857099 14.537816 8.520409 9.655110 48 H 7.117698 9.921623 12.430346 6.258082 8.183953 6 7 8 9 10 6 N 0.000000 7 N 5.090221 0.000000 8 N 6.964221 2.254399 0.000000 9 N 7.613547 10.703604 12.696915 0.000000 10 C 3.234831 2.975871 4.497713 10.392803 0.000000 11 C 2.496691 4.453586 5.941467 10.053297 1.562212 12 C 3.588731 2.428883 3.608840 10.445484 1.547209 13 C 4.674936 3.425756 4.407559 11.835108 1.535057 14 C 3.025092 5.385344 7.024930 10.102415 2.553699 15 C 1.298968 4.888087 6.496035 8.873385 2.558503 16 C 5.524582 4.317599 4.691577 12.934752 2.577535 17 C 5.502846 3.705000 4.720979 12.228991 2.548756 18 C 1.377523 5.990193 7.759630 6.865595 4.443917 19 C 6.854943 5.239811 5.241084 14.231323 3.867771 20 C 6.838025 4.733852 5.264703 13.582218 3.844791 21 C 6.060422 2.199029 1.324460 12.290243 3.602469 22 C 2.315154 6.471054 7.945861 7.773981 4.816209 23 C 7.398525 5.388170 5.486581 14.502759 4.332896 24 C 2.454675 6.708608 8.609458 5.395591 5.555430 25 C 6.400034 1.323738 1.353564 11.740680 4.126174 26 C 3.744734 7.874855 9.663864 4.833288 6.839295 27 C 2.832087 6.533935 8.614443 4.833662 5.624599 28 C 4.879699 8.737892 10.593583 3.511325 7.940697 29 C 4.217401 7.546211 9.641794 3.511309 6.917328 30 C 5.073885 8.595348 10.588053 2.592015 7.979781 31 C 6.468532 9.728577 11.726552 1.163399 9.297891 32 H 3.329167 4.967447 6.097715 10.940799 2.143590 33 H 2.971082 2.732557 4.162031 9.472603 2.161034 34 H 4.073246 3.303456 3.919513 11.130249 2.194551 35 H 2.800216 5.292551 7.171689 9.324218 2.831203 36 H 4.064205 5.514767 6.981143 11.070534 2.769908 37 H 3.253518 6.388646 7.984477 10.137292 3.502508 38 H 3.791042 1.918971 4.050318 9.732373 1.934193 39 H 5.277270 3.548291 4.951696 11.529041 2.710643 40 H 7.586062 6.077394 5.799654 15.069924 4.730404 41 H 7.579705 5.307387 5.847978 13.991610 4.714263 42 H 6.414314 3.228223 2.153102 12.899513 4.011329 43 H 3.359212 7.329333 8.687072 7.745217 5.835019 44 H 7.101370 2.103291 2.150387 11.898590 4.960479 45 H 4.108441 8.273318 9.903874 5.634090 7.126660 46 H 2.452421 5.808009 7.969526 5.652281 4.850092 47 H 5.845859 9.678950 11.457267 3.494545 8.916826 48 H 4.846295 7.696445 9.852453 3.494774 7.247741 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922276 18 C 3.675874 4.458238 5.914249 4.279830 2.220949 19 C 4.438823 4.406866 2.451882 4.834034 5.829747 20 C 4.749061 4.804225 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587012 6.197633 4.757827 2.438891 23 C 5.074063 5.088470 2.797945 5.177825 6.532326 24 C 4.942240 5.582785 7.052454 5.333109 3.584987 25 C 5.643745 3.478775 4.235298 6.573622 6.148192 26 C 6.172390 6.711973 8.344811 6.611992 4.731266 27 C 5.224581 5.847178 7.072560 5.375694 4.124307 28 C 7.364725 7.843519 9.450387 7.687252 5.979218 29 C 6.587306 7.114732 8.343127 6.648684 5.509909 30 C 7.548365 8.024803 9.455164 7.708307 6.310055 31 C 8.922860 9.347696 10.754834 9.014330 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579910 34 H 2.767853 1.089768 2.829550 4.236450 3.133505 35 H 2.167194 4.189388 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788214 3.750411 39 H 3.766740 3.870757 2.131121 3.653089 4.950883 40 H 5.147800 5.092095 3.427727 5.607345 6.468996 41 H 5.633701 5.710889 3.427738 5.396273 7.033532 42 H 5.098077 2.873367 3.931634 6.400639 5.626443 43 H 4.948404 5.464107 7.199072 5.798114 3.498729 44 H 6.490804 4.461888 5.034052 7.289017 6.983628 45 H 6.359027 6.879127 8.609571 6.921980 4.861905 46 H 4.573190 5.258224 6.231615 4.612190 3.718030 47 H 8.303655 8.740515 10.432172 8.663657 6.875378 48 H 7.050535 7.552730 8.594964 6.975327 6.140503 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299013 6.832941 4.530034 4.985247 22 C 6.664060 7.300779 1.373746 8.017094 8.567291 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274902 9.174915 25 C 4.906912 4.337302 7.253846 5.578293 5.069979 26 C 9.134346 9.162828 2.510948 10.499937 10.528434 27 C 8.129765 7.592920 2.482733 9.429846 8.963013 28 C 10.331753 10.158946 3.780362 11.689539 11.537155 29 C 9.451409 8.762176 3.762700 10.734357 10.121732 30 C 10.479801 9.985237 4.273612 11.801956 11.358465 31 C 11.825688 11.203398 5.702207 13.133288 12.566736 32 H 2.738177 3.859477 4.307831 3.970260 4.827054 33 H 4.139902 4.491909 3.634723 5.471533 5.748346 34 H 2.893780 4.122798 4.799490 4.169901 5.117262 35 H 4.547222 3.840707 4.099331 5.565016 4.988873 36 H 3.346745 3.011414 5.347139 4.128571 3.849931 37 H 4.530115 4.637498 4.293212 5.492592 5.581312 38 H 4.023046 2.901098 4.936318 5.078000 4.221681 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699274 4.790497 7.109227 4.386668 5.355543 43 H 7.582531 8.339972 2.220425 8.924875 9.593255 44 H 5.794326 4.888793 7.956043 6.362386 5.528008 45 H 9.254849 9.552145 2.745105 10.623706 10.892643 46 H 7.371349 6.637273 2.671094 8.625663 7.994811 47 H 11.260858 11.187191 4.655542 12.627802 12.564481 48 H 9.793106 8.846750 4.630079 11.020830 10.172411 21 22 23 24 25 21 C 0.000000 22 C 6.881917 0.000000 23 C 5.063880 8.855662 0.000000 24 C 7.827607 2.538460 9.809946 0.000000 25 C 2.090980 7.665373 5.625305 7.948180 0.000000 26 C 8.869177 3.026385 11.110380 1.403718 9.062916 27 C 7.996260 3.776906 9.773094 1.403218 7.763259 28 C 9.908440 4.409871 12.216136 2.425840 9.888857 29 C 9.132341 4.958864 11.008122 2.426748 8.707808 30 C 10.032639 5.218557 12.175430 2.803577 9.731541 31 C 11.259232 6.623472 13.446250 4.232192 10.808371 32 H 4.945083 4.212169 4.845076 5.688502 6.036413 33 H 3.200940 3.826947 6.131360 4.664262 3.871316 34 H 2.646437 4.615843 5.108659 6.064865 4.137499 35 H 6.403969 4.873245 5.722727 4.902781 6.523930 36 H 6.147267 5.781236 4.315747 6.398498 6.582060 37 H 7.005553 4.632291 5.935099 5.352409 7.591965 38 H 3.674878 5.668589 5.125128 5.630423 3.138569 39 H 4.680239 7.284720 3.372950 7.430686 4.273573 40 H 5.044406 8.517360 2.162736 9.989479 6.329246 41 H 5.767356 9.439582 2.145524 9.847001 5.532926 42 H 1.081130 6.952313 5.157140 8.219119 3.150568 43 H 7.618062 1.080610 9.826928 2.948439 8.470745 44 H 3.136696 8.482512 6.216937 8.509199 1.081487 45 H 9.018353 2.729625 11.352694 2.165551 9.438814 46 H 7.395690 4.042898 8.870572 2.147512 7.057005 47 H 10.758889 5.069039 13.205112 3.408739 10.799528 48 H 9.461077 5.900686 11.162467 3.409931 8.811266 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385880 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808399 6.143540 8.076897 7.522896 8.394715 33 H 5.737314 4.985637 6.842668 6.223752 7.057509 34 H 7.087466 6.531931 8.309370 7.839538 8.647148 35 H 6.243185 4.689299 7.183869 5.876938 7.031770 36 H 7.694152 6.366700 8.754313 7.608218 8.721884 37 H 6.515605 5.540917 7.612539 6.793081 7.738472 38 H 6.950337 5.295569 7.808309 6.372756 7.561265 39 H 8.816601 7.037901 9.704913 8.114770 9.397446 40 H 11.155682 10.252731 12.394148 11.584662 12.596345 41 H 11.226113 9.504220 12.161912 10.585106 11.875159 42 H 9.192602 8.547904 10.312025 9.739824 10.566360 43 H 2.918973 4.322931 4.254899 5.323120 5.299477 44 H 9.622597 8.174453 10.336546 8.997513 10.053702 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375609 3.252962 0.000000 34 H 10.008960 2.605517 1.778922 0.000000 35 H 8.273454 3.059628 4.266716 4.747886 0.000000 36 H 10.001530 2.495851 4.718873 4.526876 1.776026 37 H 9.047426 2.476030 4.855838 4.878031 1.774296 38 H 8.729625 4.034592 2.598107 3.460081 3.490685 39 H 10.546900 4.319925 4.529530 4.581903 3.540351 40 H 13.954411 4.494530 6.149404 4.651211 6.434444 41 H 13.020485 5.807067 6.601175 6.116758 5.550740 42 H 11.839070 4.907537 3.584447 2.546366 6.838150 43 H 6.633713 5.144525 4.666058 5.396521 5.930004 44 H 11.033565 6.968099 4.765887 5.189772 7.119254 45 H 4.581221 6.840279 5.920982 7.093428 6.713275 46 H 4.596591 5.578254 4.518364 6.038671 3.823383 47 H 2.676191 8.953776 7.720577 9.141104 8.206099 48 H 2.676153 8.052322 6.726563 8.371726 6.088336 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174311 4.711904 2.413978 0.000000 40 H 4.929042 6.135530 6.056556 4.951112 0.000000 41 H 4.523035 6.289801 4.769812 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348147 4.682227 43 H 6.816207 5.593046 6.662771 8.345205 9.357188 44 H 7.267651 8.338407 3.663386 4.659120 7.148421 45 H 8.007945 6.736512 7.464819 9.317951 11.190518 46 H 5.532309 4.920667 4.403277 6.025955 9.500953 47 H 9.741768 8.530438 8.831903 10.759935 13.294374 48 H 7.851372 7.200040 6.471271 8.093506 11.928959 41 42 43 44 45 41 H 0.000000 42 H 6.227500 0.000000 43 H 10.484704 7.616186 0.000000 44 H 5.801621 4.167719 9.289889 0.000000 45 H 11.662324 9.219464 2.255165 10.081001 0.000000 46 H 8.488811 8.010517 4.795822 7.443474 4.298394 47 H 13.211283 11.115182 4.702441 11.254017 2.452106 48 H 10.531198 10.157076 6.345172 8.983065 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711537164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2050 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1993. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3400 709. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001635 -0.000001165 2 9 0.000000019 -0.000000372 -0.000000424 3 9 -0.000000383 0.000001982 -0.000000061 4 8 -0.000000098 0.000000957 0.000000342 5 7 0.000000245 -0.000000163 0.000001291 6 7 -0.000000169 -0.000000491 -0.000000649 7 7 0.000000759 0.000000631 0.000001722 8 7 0.000000910 0.000000118 0.000002689 9 7 0.000000108 -0.000000564 0.000000057 10 6 -0.000000115 0.000000383 0.000000034 11 6 -0.000000171 0.000000019 -0.000000702 12 6 0.000000269 -0.000000526 0.000000465 13 6 -0.000000146 0.000000784 0.000000076 14 6 -0.000000452 0.000000674 -0.000001285 15 6 -0.000000118 -0.000000586 -0.000000800 16 6 -0.000000135 0.000000394 -0.000000197 17 6 -0.000000251 0.000001582 0.000000198 18 6 -0.000000011 -0.000001087 -0.000000784 19 6 -0.000000202 0.000000787 -0.000000265 20 6 -0.000000335 0.000001985 0.000000157 21 6 0.000000326 -0.000000241 0.000001738 22 6 0.000000062 -0.000001692 -0.000000822 23 6 -0.000000317 0.000001566 -0.000000035 24 6 0.000000062 -0.000000931 -0.000000556 25 6 0.000000235 0.000000208 0.000002268 26 6 0.000000150 -0.000001579 -0.000000673 27 6 -0.000000017 -0.000000199 -0.000000325 28 6 0.000000145 -0.000001428 -0.000000583 29 6 0.000000061 -0.000000138 -0.000000095 30 6 0.000000074 -0.000000759 -0.000000229 31 6 0.000000024 -0.000000645 -0.000000031 32 1 -0.000000211 -0.000000322 -0.000001026 33 1 0.000000307 -0.000000647 0.000000621 34 1 0.000000225 -0.000000849 0.000000371 35 1 -0.000000511 0.000000993 -0.000001072 36 1 -0.000000561 0.000001074 -0.000001352 37 1 -0.000000617 0.000000449 -0.000001920 38 1 0.000000091 0.000000860 0.000000903 39 1 -0.000000248 0.000001878 0.000000361 40 1 -0.000000190 0.000000467 -0.000000414 41 1 -0.000000395 0.000002617 0.000000330 42 1 0.000000576 -0.000000781 0.000001511 43 1 0.000000183 -0.000002323 -0.000000992 44 1 0.000000630 0.000000935 0.000002891 45 1 0.000000147 -0.000002122 -0.000000850 46 1 -0.000000106 0.000000242 -0.000000207 47 1 0.000000191 -0.000001949 -0.000000598 48 1 -0.000000066 0.000000440 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002891 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000058 Search for a local minimum. Step number 256 out of a maximum of 288 All quantities 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= 6.37D-12 DEPred=-3.20D-11 R=-1.99D-01 Trust test=-1.99D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-7.08935698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47516 0.52484 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 -0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 -0.00000 0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 -0.00000 0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 -0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 -0.00000 0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 -0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 -0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 -0.00000 -0.00000 0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 -0.00000 0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 -0.00000 0.00000 -0.00000 2.61725 R44 2.05015 0.00000 -0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 -0.00000 0.00000 -0.00000 2.61893 R46 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 -0.00000 0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 -0.00000 0.00000 -0.00000 2.64959 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.929483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595305 2.560098 2 9 0 -3.572668 -1.272253 1.666716 3 9 0 -6.950208 -1.307322 -1.571069 4 8 0 -0.926174 0.488285 -1.189493 5 7 0 -2.337242 2.045233 0.855961 6 7 0 1.552297 -0.731094 0.280556 7 7 0 -2.056183 2.825215 -0.211354 8 7 0 -3.813783 3.660741 0.926651 9 7 0 8.536334 1.812217 -1.368956 10 6 0 -1.598768 -0.113591 -0.111401 11 6 0 -0.842050 -1.436832 0.230533 12 6 0 -1.565810 0.843144 1.104093 13 6 0 -3.049143 -0.441385 -0.492667 14 6 0 -0.675953 -2.318600 -1.010139 15 6 0 0.497081 -1.198521 0.876669 16 6 0 -3.964459 -0.998944 0.401763 17 6 0 -3.519976 -0.193053 -1.784363 18 6 0 2.634596 -0.650796 1.128936 19 6 0 -5.275869 -1.299029 0.071126 20 6 0 -4.827798 -0.476994 -2.166570 21 6 0 -3.386771 2.555515 1.518538 22 6 0 2.388949 -1.078351 2.411134 23 6 0 -5.685241 -1.026162 -1.225823 24 6 0 3.909275 -0.131163 0.612461 25 6 0 -2.971899 3.777370 -0.126803 26 6 0 5.071611 -0.109696 1.399188 27 6 0 3.974868 0.359437 -0.700562 28 6 0 6.261751 0.388702 0.895836 29 6 0 5.160105 0.859904 -1.215740 30 6 0 6.313197 0.878178 -0.418286 31 6 0 7.538592 1.392821 -0.942205 32 1 0 -1.464042 -1.965963 0.958901 33 1 0 -0.528802 1.131600 1.293853 34 1 0 -1.974403 0.369039 1.996209 35 1 0 -0.042107 -1.822169 -1.746418 36 1 0 -1.646869 -2.529396 -1.465639 37 1 0 -0.212389 -3.269222 -0.733910 38 1 0 -1.187106 1.430081 -1.201683 39 1 0 -2.826934 0.228604 -2.503492 40 1 0 -5.949625 -1.729863 0.802066 41 1 0 -5.179905 -0.279703 -3.172797 42 1 0 -3.793316 2.101918 2.411742 43 1 0 3.058311 -1.114285 3.258708 44 1 0 -3.024269 4.579913 -0.849850 45 1 0 5.054340 -0.489694 2.415207 46 1 0 3.078603 0.343202 -1.310238 47 1 0 7.153839 0.399506 1.512849 48 1 0 5.198800 1.238006 -2.231856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610429 4.273331 6.297522 0.000000 5 N 5.076683 3.631709 6.197543 2.932419 0.000000 6 N 2.562273 5.336624 8.720845 3.129017 4.813273 7 N 5.930684 4.755641 6.548142 2.773971 1.351490 8 N 7.158662 4.994023 6.384153 4.783391 2.189757 9 N 9.352237 12.859128 15.798903 9.556362 11.101315 10 C 3.861746 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673153 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916888 4.080606 6.379937 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231484 1.352149 3.591915 3.738331 3.481543 17 C 6.260154 3.616268 3.612973 2.746980 3.657880 18 C 2.537916 6.261433 9.979455 4.399057 5.662355 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658347 21 C 5.961508 3.835143 6.096332 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138960 5.874711 23 C 7.499629 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641532 11.139099 5.197338 6.619288 25 C 7.073817 5.392247 6.615658 4.016513 2.090195 26 C 4.702538 8.726206 12.441095 6.559899 7.734980 27 C 4.976473 8.076616 11.085718 4.927055 6.716205 28 C 6.077493 10.003440 13.546880 7.484970 8.757189 29 C 6.293999 9.440126 12.307835 6.097671 7.868111 30 C 6.766618 10.329662 13.491598 7.290766 8.821327 31 C 8.191202 11.720460 14.751663 8.516549 10.059381 32 H 2.768308 2.329923 6.077217 3.305788 4.106430 33 H 3.272559 3.896493 7.442484 2.595914 2.072904 34 H 3.416604 2.314488 6.347778 3.355846 2.059476 35 H 4.387104 4.941331 6.929478 2.535733 5.195846 36 H 4.784282 3.885970 5.443343 3.114813 5.176261 37 H 3.821650 4.587196 7.067395 3.851740 5.940212 38 H 5.206644 4.606651 6.390865 0.977350 2.436210 39 H 6.469806 4.494366 4.497763 2.325277 3.850436 40 H 6.940889 2.570399 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755788 5.451325 42 H 5.869990 3.462481 6.119776 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183110 6.698339 44 H 8.006802 6.393880 7.112854 4.610724 3.131517 45 H 4.433280 8.694705 12.675491 7.051018 7.968224 46 H 4.908832 7.464004 10.167070 4.009223 6.076241 47 H 6.775794 10.857090 14.537811 8.520396 9.655079 48 H 7.117698 9.921638 12.430354 6.258107 8.184018 6 7 8 9 10 6 N 0.000000 7 N 5.090229 0.000000 8 N 6.964228 2.254399 0.000000 9 N 7.613547 10.703626 12.696938 0.000000 10 C 3.234834 2.975869 4.497714 10.392808 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588736 2.428883 3.608840 10.445496 1.547208 13 C 4.674938 3.425752 4.407559 11.835112 1.535057 14 C 3.025089 5.385343 7.024931 10.102407 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524584 4.317595 4.691576 12.934755 2.577534 17 C 5.502848 3.704995 4.720979 12.228994 2.548756 18 C 1.377523 5.990195 7.759631 6.865595 4.443917 19 C 6.854944 5.239806 5.241082 14.231326 3.867771 20 C 6.838026 4.733847 5.264703 13.582220 3.844791 21 C 6.060428 2.199029 1.324460 12.290262 3.602469 22 C 2.315154 6.471049 7.945852 7.773982 4.816205 23 C 7.398526 5.388164 5.486580 14.502761 4.332895 24 C 2.454675 6.708616 8.609464 5.395591 5.555432 25 C 6.400042 1.323738 1.353564 11.740706 4.126173 26 C 3.744736 7.874833 9.663835 4.833288 6.839287 27 C 2.832085 6.533985 8.614494 4.833662 5.624614 28 C 4.879700 8.737877 10.593563 3.511325 7.940691 29 C 4.217400 7.546261 9.641846 3.511309 6.917342 30 C 5.073885 8.595365 10.588070 2.592014 7.979785 31 C 6.468531 9.728597 11.726573 1.163399 9.297896 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971089 2.732558 4.162030 9.472617 2.161034 34 H 4.073250 3.303456 3.919512 11.130260 2.194551 35 H 2.800213 5.292552 7.171690 9.324210 2.831203 36 H 4.064203 5.514765 6.981144 11.070527 2.769908 37 H 3.253514 6.388646 7.984478 10.137281 3.502509 38 H 3.791047 1.918970 4.050318 9.732383 1.934193 39 H 5.277272 3.548287 4.951698 11.529044 2.710643 40 H 7.586063 6.077388 5.799652 15.069926 4.730404 41 H 7.579706 5.307381 5.847979 13.991611 4.714263 42 H 6.414319 3.228223 2.153102 12.899530 4.011331 43 H 3.359212 7.329327 8.687061 7.745219 5.835016 44 H 7.101378 2.103291 2.150387 11.898619 4.960478 45 H 4.108444 8.273269 9.903813 5.634089 7.126643 46 H 2.452417 5.808095 7.969613 5.652281 4.850120 47 H 5.845860 9.678918 11.457225 3.494545 8.916815 48 H 4.846293 7.696521 9.852535 3.494774 7.247763 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458238 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587006 6.197631 4.757831 2.438891 23 C 5.074063 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582790 7.052455 5.333107 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172392 6.711955 8.344805 6.612005 4.731267 27 C 5.224579 5.847211 7.072571 5.375673 4.124306 28 C 7.364726 7.843507 9.450382 7.687260 5.979219 29 C 6.587304 7.114763 8.343137 6.648665 5.509908 30 C 7.548364 8.024813 9.455167 7.708301 6.310055 31 C 8.922859 9.347707 10.754837 9.014323 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579911 34 H 2.767852 1.089768 2.829550 4.236449 3.133504 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607345 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931638 6.400640 5.626443 43 H 4.948404 5.464100 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359032 6.879089 8.609558 6.922005 4.861908 46 H 4.573185 5.258280 6.231634 4.612152 3.718027 47 H 8.303657 8.740491 10.432163 8.663673 6.875380 48 H 7.050531 7.552776 8.594980 6.975297 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770291 4.299014 6.832941 4.530034 4.985248 22 C 6.664058 7.300777 1.373746 8.017092 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806560 1.470228 9.274903 9.174915 25 C 4.906907 4.337297 7.253849 5.578287 5.069973 26 C 9.134341 9.162822 2.510949 10.499933 10.528430 27 C 8.129775 7.592929 2.482733 9.429854 8.963020 28 C 10.331749 10.158942 3.780362 11.689536 11.537151 29 C 9.451418 8.762184 3.762700 10.734364 10.121739 30 C 10.479804 9.985239 4.273612 11.801958 11.358467 31 C 11.825692 11.203400 5.702207 13.133290 12.566738 32 H 2.738177 3.859478 4.307831 3.970261 4.827054 33 H 4.139902 4.491909 3.634724 5.471532 5.748346 34 H 2.893780 4.122798 4.799490 4.169901 5.117262 35 H 4.547222 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347139 4.128570 3.849931 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023045 2.901097 4.936319 5.077999 4.221680 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790501 7.109225 4.386671 5.355547 43 H 7.582529 8.339970 2.220425 8.924873 9.593253 44 H 5.794320 4.888788 7.956046 6.362379 5.528000 45 H 9.254838 9.552135 2.745106 10.623697 10.892635 46 H 7.371365 6.637290 2.671093 8.625676 7.994824 47 H 11.260850 11.187183 4.655543 12.627796 12.564474 48 H 9.793120 8.846764 4.630079 11.020842 10.172421 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 5.063881 8.855661 0.000000 24 C 7.827612 2.538461 9.809947 0.000000 25 C 2.090980 7.665366 5.625299 7.948188 0.000000 26 C 8.869150 3.026384 11.110376 1.403718 9.062890 27 C 7.996305 3.776907 9.773100 1.403218 7.763313 28 C 9.908421 4.409871 12.216132 2.425840 9.888839 29 C 9.132386 4.958866 11.008128 2.426748 8.707863 30 C 10.032653 5.218558 12.175432 2.803577 9.731561 31 C 11.259249 6.623473 13.446252 4.232192 10.808394 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826940 6.131359 4.664268 3.871316 34 H 2.646437 4.615836 5.108659 6.064869 4.137499 35 H 6.403970 4.873247 5.722727 4.902778 6.523931 36 H 6.147268 5.781239 4.315747 6.398497 6.582058 37 H 7.005554 4.632297 5.935099 5.352406 7.591964 38 H 3.674879 5.668584 5.125127 5.630426 3.138569 39 H 4.680241 7.284718 3.372950 7.430687 4.273570 40 H 5.044405 8.517358 2.162736 9.989480 6.329239 41 H 5.767358 9.439580 2.145524 9.847002 5.532920 42 H 1.081130 6.952303 5.157145 8.219123 3.150568 43 H 7.618051 1.080610 9.826926 2.948440 8.470738 44 H 3.136696 8.482506 6.216929 8.509208 1.081487 45 H 9.018296 2.729623 11.352687 2.165551 9.438758 46 H 7.395767 4.042900 8.870583 2.147512 7.057096 47 H 10.758851 5.069039 13.205106 3.408739 10.799490 48 H 9.461148 5.900688 11.162477 3.409931 8.811352 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385880 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143537 8.076899 7.522892 8.394714 33 H 5.737293 4.985677 6.842654 6.223788 7.057520 34 H 7.087449 6.531960 8.309359 7.839565 8.647157 35 H 6.243197 4.689276 7.183877 5.876917 7.031764 36 H 7.694163 6.366681 8.754320 7.608200 8.721878 37 H 6.515625 5.540885 7.612553 6.793051 7.738464 38 H 6.950322 5.295600 7.808298 6.372785 7.561273 39 H 8.816595 7.037910 9.704908 8.114779 9.397448 40 H 11.155678 10.252738 12.394145 11.584669 12.596347 41 H 11.226109 9.504226 12.161909 10.585112 11.875160 42 H 9.192575 8.547945 10.312005 9.739865 10.566371 43 H 2.918971 4.322934 4.254899 5.323124 5.299479 44 H 9.622571 8.174510 10.336529 8.997573 10.053723 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375622 3.252962 0.000000 34 H 10.008970 2.605516 1.778923 0.000000 35 H 8.273447 3.059628 4.266717 4.747886 0.000000 36 H 10.001523 2.495852 4.718873 4.526875 1.776025 37 H 9.047417 2.476030 4.855839 4.878031 1.774296 38 H 8.729635 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319926 4.529530 4.581903 3.540352 40 H 13.954413 4.494530 6.149403 4.651211 6.434443 41 H 13.020486 5.807068 6.601174 6.116758 5.550741 42 H 11.839085 4.907537 3.584445 2.546366 6.838152 43 H 6.633715 5.144525 4.666051 5.396514 5.930007 44 H 11.033590 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840285 5.920937 7.093392 6.713299 46 H 4.596591 5.578248 4.518432 6.038719 3.823339 47 H 2.676191 8.953780 7.720550 9.141081 8.206114 48 H 2.676153 8.052316 6.726616 8.371766 6.088303 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929042 6.135530 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410179 7.181038 4.505612 5.348151 4.682229 43 H 6.816209 5.593053 6.662766 8.345202 9.357187 44 H 7.267648 8.338407 3.663386 4.659116 7.148414 45 H 8.007968 6.736554 7.464789 9.317941 11.190509 46 H 5.532274 4.920608 4.403336 6.025973 9.500965 47 H 9.741782 8.530464 8.831882 10.759927 13.294368 48 H 7.851343 7.199994 6.471317 8.093521 11.928969 41 42 43 44 45 41 H 0.000000 42 H 6.227505 0.000000 43 H 10.484702 7.616174 0.000000 44 H 5.801613 4.167719 9.289882 0.000000 45 H 11.662318 9.219408 2.255159 10.080944 0.000000 46 H 8.488822 8.010586 4.795826 7.443570 4.298394 47 H 13.211277 11.115144 4.702440 11.253978 2.452106 48 H 10.531207 10.157140 6.345176 8.983159 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711306470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2469 2095. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 4.04D-15 for 2612 2126. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001572 -0.000001038 2 9 -0.000000035 -0.000000393 -0.000000414 3 9 -0.000000392 0.000001974 -0.000000066 4 8 -0.000000073 0.000000854 0.000000305 5 7 0.000000466 -0.000000023 0.000001168 6 7 0.000000032 -0.000000344 -0.000000704 7 7 0.000000260 0.000000323 0.000002020 8 7 0.000000503 0.000000259 0.000002405 9 7 0.000000223 -0.000000496 0.000000012 10 6 -0.000000058 0.000000352 0.000000063 11 6 -0.000000253 -0.000000001 -0.000000841 12 6 0.000000140 -0.000000249 0.000000608 13 6 -0.000000147 0.000000728 -0.000000007 14 6 -0.000000490 0.000000669 -0.000001319 15 6 -0.000000205 -0.000000623 -0.000000732 16 6 -0.000000113 0.000000387 -0.000000205 17 6 -0.000000243 0.000001561 0.000000205 18 6 0.000000025 -0.000001084 -0.000000593 19 6 -0.000000220 0.000000778 -0.000000242 20 6 -0.000000319 0.000001983 0.000000189 21 6 0.000000744 -0.000000595 0.000001771 22 6 0.000000062 -0.000001727 -0.000001013 23 6 -0.000000296 0.000001591 -0.000000057 24 6 -0.000000008 -0.000000964 -0.000000567 25 6 0.000000705 0.000000484 0.000002294 26 6 0.000000131 -0.000001592 -0.000000686 27 6 -0.000000002 -0.000000195 -0.000000283 28 6 0.000000172 -0.000001442 -0.000000654 29 6 0.000000100 -0.000000084 -0.000000050 30 6 0.000000207 -0.000000684 -0.000000292 31 6 -0.000000279 -0.000000794 0.000000085 32 1 -0.000000224 -0.000000327 -0.000001017 33 1 0.000000294 -0.000000684 0.000000637 34 1 0.000000267 -0.000000846 0.000000356 35 1 -0.000000478 0.000001013 -0.000001106 36 1 -0.000000570 0.000001095 -0.000001328 37 1 -0.000000599 0.000000446 -0.000001900 38 1 0.000000094 0.000000843 0.000000870 39 1 -0.000000254 0.000001861 0.000000374 40 1 -0.000000203 0.000000467 -0.000000411 41 1 -0.000000399 0.000002612 0.000000335 42 1 0.000000524 -0.000000785 0.000001589 43 1 0.000000131 -0.000002335 -0.000001060 44 1 0.000000579 0.000000982 0.000002873 45 1 0.000000169 -0.000002186 -0.000000885 46 1 -0.000000115 0.000000289 -0.000000196 47 1 0.000000179 -0.000002002 -0.000000610 48 1 -0.000000087 0.000000475 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002873 RMS 0.000000899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000048 Search for a local minimum. Step number 257 out of a maximum of 288 All quantities 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= 1.77D-11 DEPred=-2.93D-11 R=-6.05D-01 Trust test=-6.05D-01 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-3.17716739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57872 0.42128 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 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3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 -0.00000 0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 -0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.884840D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595308 2.560099 2 9 0 -3.572668 -1.272248 1.666719 3 9 0 -6.950209 -1.307324 -1.571064 4 8 0 -0.926174 0.488280 -1.189496 5 7 0 -2.337239 2.045235 0.855954 6 7 0 1.552296 -0.731094 0.280558 7 7 0 -2.056179 2.825213 -0.211363 8 7 0 -3.813777 3.660745 0.926640 9 7 0 8.536330 1.812227 -1.368951 10 6 0 -1.598768 -0.113593 -0.111402 11 6 0 -0.842051 -1.436834 0.230535 12 6 0 -1.565809 0.843145 1.104089 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675955 -2.318605 -1.010134 15 6 0 0.497080 -1.198523 0.876671 16 6 0 -3.964459 -0.998943 0.401765 17 6 0 -3.519977 -0.193058 -1.784363 18 6 0 2.634596 -0.650797 1.128937 19 6 0 -5.275869 -1.299028 0.071131 20 6 0 -4.827799 -0.477000 -2.166569 21 6 0 -3.386767 2.555520 1.518531 22 6 0 2.388950 -1.078354 2.411135 23 6 0 -5.685242 -1.026164 -1.225819 24 6 0 3.909274 -0.131162 0.612462 25 6 0 -2.971894 3.777370 -0.126815 26 6 0 5.071616 -0.109718 1.399181 27 6 0 3.974861 0.359462 -0.700553 28 6 0 6.261755 0.388683 0.895830 29 6 0 5.160097 0.859931 -1.215729 30 6 0 6.313194 0.878184 -0.418283 31 6 0 7.538589 1.392829 -0.942201 32 1 0 -1.464043 -1.965962 0.958904 33 1 0 -0.528799 1.131601 1.293848 34 1 0 -1.974402 0.369044 1.996207 35 1 0 -0.042108 -1.822176 -1.746415 36 1 0 -1.646870 -2.529402 -1.465634 37 1 0 -0.212392 -3.269226 -0.733903 38 1 0 -1.187105 1.430076 -1.201688 39 1 0 -2.826934 0.228597 -2.503493 40 1 0 -5.949626 -1.729859 0.802072 41 1 0 -5.179906 -0.279711 -3.172796 42 1 0 -3.793312 2.101926 2.411736 43 1 0 3.058311 -1.114287 3.258709 44 1 0 -3.024263 4.579911 -0.849864 45 1 0 5.054350 -0.489736 2.415192 46 1 0 3.078591 0.343243 -1.310222 47 1 0 7.153848 0.399470 1.512837 48 1 0 5.198786 1.238052 -2.231838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610432 4.273331 6.297522 0.000000 5 N 5.076687 3.631710 6.197544 2.932418 0.000000 6 N 2.562273 5.336623 8.720844 3.129017 4.813269 7 N 5.930688 4.755641 6.548143 2.773971 1.351490 8 N 7.158666 4.994024 6.384155 4.783390 2.189757 9 N 9.352237 12.859125 15.798902 9.556360 11.101306 10 C 3.861748 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673157 2.969667 6.385353 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916996 14 C 3.916886 4.080607 6.379937 2.823718 5.028443 15 C 1.749970 4.146379 7.839985 3.023244 4.307639 16 C 5.231485 1.352149 3.591915 3.738331 3.481544 17 C 6.260155 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261432 9.979455 4.399058 5.662354 19 C 6.538939 2.333992 2.345268 4.868624 4.520574 20 C 7.406453 4.111189 2.355565 4.136316 4.658347 21 C 5.961513 3.835144 6.096333 4.202548 1.341979 22 C 1.712090 6.011042 10.155305 5.138962 5.874713 23 C 7.499629 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641531 11.139099 5.197338 6.619284 25 C 7.073822 5.392248 6.615660 4.016512 2.090194 26 C 4.702538 8.726207 12.441096 6.559903 7.734988 27 C 4.976473 8.076610 11.085716 4.927048 6.716185 28 C 6.077492 10.003441 13.546881 7.484973 8.757194 29 C 6.293999 9.440121 12.307834 6.097664 7.868091 30 C 6.766618 10.329659 13.491598 7.290765 8.821320 31 C 8.191201 11.720457 14.751663 8.516547 10.059372 32 H 2.768307 2.329923 6.077216 3.305788 4.106430 33 H 3.272563 3.896493 7.442484 2.595914 2.072904 34 H 3.416607 2.314488 6.347778 3.355846 2.059477 35 H 4.387103 4.941331 6.929479 2.535733 5.195846 36 H 4.784281 3.885971 5.443344 3.114813 5.176261 37 H 3.821647 4.587196 7.067395 3.851740 5.940212 38 H 5.206647 4.606651 6.390866 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850436 40 H 6.940888 2.570399 2.609880 5.841366 5.225282 41 H 8.361934 5.195118 2.599135 4.755788 5.451326 42 H 5.869994 3.462482 6.119777 4.877828 2.131624 43 H 2.446471 6.821236 11.114605 6.183112 6.698341 44 H 8.006806 6.393880 7.112856 4.610724 3.131517 45 H 4.433280 8.694710 12.675493 7.051026 7.968243 46 H 4.908832 7.463996 10.167066 4.009209 6.076209 47 H 6.775794 10.857092 14.537813 8.520402 9.655090 48 H 7.117698 9.921631 12.430352 6.258097 8.183989 6 7 8 9 10 6 N 0.000000 7 N 5.090226 0.000000 8 N 6.964224 2.254399 0.000000 9 N 7.613547 10.703616 12.696925 0.000000 10 C 3.234832 2.975869 4.497714 10.392805 0.000000 11 C 2.496691 4.453586 5.941467 10.053297 1.562213 12 C 3.588734 2.428883 3.608840 10.445489 1.547208 13 C 4.674938 3.425753 4.407560 11.835110 1.535057 14 C 3.025091 5.385343 7.024931 10.102411 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524583 4.317595 4.691577 12.934753 2.577534 17 C 5.502847 3.704996 4.720980 12.228993 2.548756 18 C 1.377523 5.990194 7.759629 6.865595 4.443917 19 C 6.854943 5.239806 5.241084 14.231324 3.867771 20 C 6.838026 4.733848 5.264705 13.582220 3.844791 21 C 6.060425 2.199029 1.324460 12.290251 3.602469 22 C 2.315154 6.471051 7.945855 7.773981 4.816206 23 C 7.398526 5.388165 5.486582 14.502760 4.332895 24 C 2.454675 6.708613 8.609460 5.395591 5.555431 25 C 6.400038 1.323738 1.353564 11.740694 4.126173 26 C 3.744735 7.874842 9.663845 4.833288 6.839290 27 C 2.832086 6.533964 8.614471 4.833662 5.624607 28 C 4.879699 8.737882 10.593569 3.511325 7.940693 29 C 4.217400 7.546239 9.641822 3.511309 6.917336 30 C 5.073885 8.595357 10.588060 2.592014 7.979783 31 C 6.468531 9.728588 11.726561 1.163399 9.297893 32 H 3.329167 4.967445 6.097715 10.940798 2.143590 33 H 2.971085 2.732558 4.162030 9.472609 2.161034 34 H 4.073248 3.303456 3.919512 11.130253 2.194551 35 H 2.800214 5.292551 7.171690 9.324214 2.831203 36 H 4.064204 5.514765 6.981145 11.070530 2.769908 37 H 3.253516 6.388646 7.984478 10.137286 3.502509 38 H 3.791045 1.918969 4.050318 9.732378 1.934193 39 H 5.277272 3.548287 4.951698 11.529043 2.710643 40 H 7.586062 6.077389 5.799654 15.069924 4.730404 41 H 7.579706 5.307382 5.847980 13.991611 4.714263 42 H 6.414316 3.228223 2.153102 12.899519 4.011331 43 H 3.359212 7.329330 8.687064 7.745218 5.835017 44 H 7.101375 2.103291 2.150387 11.898606 4.960478 45 H 4.108443 8.273289 9.903836 5.634089 7.126650 46 H 2.452419 5.808058 7.969575 5.652280 4.850108 47 H 5.845860 9.678931 11.457240 3.494545 8.916819 48 H 4.846294 7.696488 9.852499 3.494774 7.247753 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529808 0.000000 14 C 1.531133 3.906206 3.069812 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458237 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834034 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587008 6.197632 4.757830 2.438891 23 C 5.074063 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582787 7.052455 5.333109 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172392 6.711961 8.344807 6.612000 4.731267 27 C 5.224580 5.847196 7.072567 5.375683 4.124306 28 C 7.364726 7.843511 9.450384 7.687257 5.979219 29 C 6.587305 7.114748 8.343133 6.648674 5.509908 30 C 7.548364 8.024807 9.455166 7.708304 6.310055 31 C 8.922859 9.347701 10.754835 9.014326 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466706 4.151374 2.579911 34 H 2.767852 1.089768 2.829550 4.236449 3.133504 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703355 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788215 3.750412 39 H 3.766740 3.870757 2.131121 3.653090 4.950884 40 H 5.147800 5.092094 3.427727 5.607345 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931638 6.400641 5.626442 43 H 4.948404 5.464102 7.199070 5.798116 3.498729 44 H 6.490803 4.461888 5.034048 7.289016 6.983629 45 H 6.359030 6.879104 8.609563 6.921995 4.861906 46 H 4.573187 5.258256 6.231626 4.612169 3.718028 47 H 8.303656 8.740499 10.432167 8.663667 6.875379 48 H 7.050532 7.552755 8.594973 6.975310 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648121 6.824632 0.000000 19 C 1.385340 2.783735 8.007160 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770292 4.299015 6.832940 4.530035 4.985249 22 C 6.664058 7.300778 1.373746 8.017092 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806560 1.470228 9.274902 9.174915 25 C 4.906908 4.337298 7.253847 5.578288 5.069974 26 C 9.134342 9.162825 2.510949 10.499934 10.528432 27 C 8.129770 7.592925 2.482733 9.429851 8.963018 28 C 10.331750 10.158944 3.780362 11.689537 11.537153 29 C 9.451414 8.762181 3.762700 10.734361 10.121737 30 C 10.479802 9.985239 4.273612 11.801956 11.358467 31 C 11.825689 11.203399 5.702207 13.133288 12.566737 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491909 3.634723 5.471532 5.748346 34 H 2.893779 4.122798 4.799489 4.169900 5.117262 35 H 4.547222 3.840708 4.099331 5.565017 4.988874 36 H 3.346745 3.011415 5.347140 4.128571 3.849931 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023045 2.901098 4.936319 5.077999 4.221681 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657949 1.083438 3.411888 41 H 3.843448 2.165784 8.927993 3.401657 1.084156 42 H 3.699278 4.790502 7.109224 4.386672 5.355548 43 H 7.582529 8.339971 2.220425 8.924873 9.593253 44 H 5.794321 4.888789 7.956045 6.362380 5.528002 45 H 9.254842 9.552139 2.745106 10.623700 10.892638 46 H 7.371358 6.637283 2.671094 8.625671 7.994819 47 H 11.260852 11.187187 4.655543 12.627798 12.564477 48 H 9.793114 8.846759 4.630079 11.020837 10.172418 21 22 23 24 25 21 C 0.000000 22 C 6.881910 0.000000 23 C 5.063882 8.855661 0.000000 24 C 7.827608 2.538461 9.809946 0.000000 25 C 2.090980 7.665369 5.625300 7.948184 0.000000 26 C 8.869158 3.026385 11.110377 1.403718 9.062900 27 C 7.996284 3.776907 9.773098 1.403218 7.763290 28 C 9.908427 4.409871 12.216133 2.425840 9.888846 29 C 9.132364 4.958865 11.008126 2.426748 8.707839 30 C 10.032644 5.218557 12.175431 2.803577 9.731551 31 C 11.259238 6.623472 13.446251 4.232192 10.808382 32 H 4.945083 4.212169 4.845076 5.688502 6.036411 33 H 3.200938 3.826942 6.131360 4.664264 3.871316 34 H 2.646437 4.615838 5.108658 6.064866 4.137499 35 H 6.403970 4.873246 5.722728 4.902780 6.523930 36 H 6.147268 5.781238 4.315748 6.398498 6.582058 37 H 7.005554 4.632295 5.935099 5.352408 7.591964 38 H 3.674878 5.668587 5.125128 5.630425 3.138568 39 H 4.680241 7.284719 3.372950 7.430687 4.273570 40 H 5.044406 8.517358 2.162736 9.989479 6.329241 41 H 5.767359 9.439581 2.145524 9.847002 5.532922 42 H 1.081130 6.952305 5.157146 8.219118 3.150568 43 H 7.618053 1.080610 9.826926 2.948439 8.470741 44 H 3.136696 8.482508 6.216931 8.509204 1.081487 45 H 9.018317 2.729624 11.352689 2.165551 9.438781 46 H 7.395733 4.042899 8.870579 2.147512 7.057057 47 H 10.758864 5.069039 13.205109 3.408739 10.799505 48 H 9.461116 5.900687 11.162473 3.409931 8.811315 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452758 1.428615 32 H 6.808400 6.143538 8.076898 7.522894 8.394714 33 H 5.737300 4.985658 6.842659 6.223771 7.057513 34 H 7.087454 6.531946 8.309362 7.839552 8.647151 35 H 6.243193 4.689287 7.183874 5.876927 7.031767 36 H 7.694159 6.366690 8.754318 7.608208 8.721881 37 H 6.515618 5.540899 7.612549 6.793065 7.738469 38 H 6.950328 5.295587 7.808303 6.372773 7.561269 39 H 8.816599 7.037907 9.704911 8.114776 9.397447 40 H 11.155678 10.252735 12.394145 11.584666 12.596345 41 H 11.226111 9.504224 12.161911 10.585110 11.875160 42 H 9.192583 8.547925 10.312010 9.739845 10.566363 43 H 2.918972 4.322933 4.254899 5.323122 5.299478 44 H 9.622581 8.174486 10.336536 8.997547 10.053714 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375614 3.252962 0.000000 34 H 10.008964 2.605516 1.778923 0.000000 35 H 8.273450 3.059628 4.266716 4.747886 0.000000 36 H 10.001526 2.495852 4.718873 4.526876 1.776025 37 H 9.047422 2.476030 4.855838 4.878031 1.774296 38 H 8.729630 4.034592 2.598107 3.460081 3.490686 39 H 10.546902 4.319925 4.529530 4.581903 3.540352 40 H 13.954411 4.494530 6.149403 4.651210 6.434444 41 H 13.020486 5.807067 6.601174 6.116758 5.550742 42 H 11.839075 4.907538 3.584445 2.546366 6.838152 43 H 6.633714 5.144525 4.666053 5.396516 5.930006 44 H 11.033578 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840282 5.920955 7.093406 6.713290 46 H 4.596591 5.578251 4.518402 6.038698 3.823358 47 H 2.676191 8.953778 7.720560 9.141089 8.206108 48 H 2.676153 8.052319 6.726592 8.371748 6.088317 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822067 0.000000 39 H 3.174312 4.711904 2.413978 0.000000 40 H 4.929043 6.135530 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410180 7.181038 4.505612 5.348152 4.682231 43 H 6.816209 5.593051 6.662768 8.345204 9.357186 44 H 7.267648 8.338406 3.663385 4.659116 7.148415 45 H 8.007959 6.736537 7.464802 9.317946 11.190512 46 H 5.532289 4.920634 4.403311 6.025966 9.500960 47 H 9.741777 8.530455 8.831890 10.759931 13.294369 48 H 7.851356 7.200015 6.471297 8.093515 11.928965 41 42 43 44 45 41 H 0.000000 42 H 6.227506 0.000000 43 H 10.484703 7.616176 0.000000 44 H 5.801615 4.167719 9.289885 0.000000 45 H 11.662321 9.219428 2.255162 10.080968 0.000000 46 H 8.488818 8.010555 4.795824 7.443529 4.298394 47 H 13.211280 11.115156 4.702440 11.253994 2.452106 48 H 10.531204 10.157110 6.345174 8.983118 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8712285020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1140. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1544. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000022 -0.000001581 -0.000001078 2 9 -0.000000034 -0.000000396 -0.000000413 3 9 -0.000000387 0.000001976 -0.000000068 4 8 -0.000000048 0.000000799 0.000000312 5 7 0.000000381 -0.000000206 0.000001449 6 7 -0.000000206 -0.000000441 -0.000000618 7 7 0.000000463 0.000000507 0.000001635 8 7 0.000000759 -0.000000033 0.000002399 9 7 0.000000094 -0.000000554 0.000000068 10 6 -0.000000024 0.000000275 0.000000019 11 6 -0.000000188 -0.000000000 -0.000000741 12 6 0.000000282 -0.000000460 0.000000574 13 6 -0.000000139 0.000000765 0.000000033 14 6 -0.000000486 0.000000690 -0.000001307 15 6 -0.000000061 -0.000000542 -0.000000847 16 6 -0.000000143 0.000000384 -0.000000203 17 6 -0.000000243 0.000001568 0.000000185 18 6 -0.000000003 -0.000001034 -0.000000783 19 6 -0.000000205 0.000000780 -0.000000240 20 6 -0.000000330 0.000001986 0.000000175 21 6 0.000000416 -0.000000199 0.000001758 22 6 0.000000069 -0.000001758 -0.000000882 23 6 -0.000000313 0.000001578 -0.000000035 24 6 0.000000037 -0.000000952 -0.000000558 25 6 0.000000437 0.000000589 0.000002498 26 6 0.000000145 -0.000001584 -0.000000647 27 6 -0.000000045 -0.000000212 -0.000000316 28 6 0.000000132 -0.000001483 -0.000000503 29 6 -0.000000023 -0.000000115 -0.000000129 30 6 0.000000066 -0.000000748 -0.000000231 31 6 0.000000159 -0.000000608 -0.000000102 32 1 -0.000000219 -0.000000314 -0.000001041 33 1 0.000000300 -0.000000642 0.000000640 34 1 0.000000242 -0.000000826 0.000000361 35 1 -0.000000489 0.000000999 -0.000001101 36 1 -0.000000566 0.000001091 -0.000001334 37 1 -0.000000608 0.000000459 -0.000001911 38 1 0.000000063 0.000000890 0.000000885 39 1 -0.000000247 0.000001872 0.000000369 40 1 -0.000000199 0.000000466 -0.000000417 41 1 -0.000000401 0.000002616 0.000000329 42 1 0.000000590 -0.000000790 0.000001519 43 1 0.000000185 -0.000002336 -0.000001000 44 1 0.000000619 0.000000929 0.000002879 45 1 0.000000155 -0.000002148 -0.000000872 46 1 -0.000000103 0.000000251 -0.000000198 47 1 0.000000201 -0.000001959 -0.000000591 48 1 -0.000000063 0.000000449 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002879 RMS 0.000000896 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 0.000000027 Search for a local minimum. Step number 258 out of a maximum of 288 All quantities 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= -5.41D-11 DEPred=-9.88D-12 R= 5.47D+00 Trust test= 5.47D+00 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.18821054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 -0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D3 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D4 3.13416 -0.00000 0.00000 0.00000 0.00000 3.13417 D5 -2.80321 0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 -0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 -0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 0.00000 0.00000 -0.00000 -0.00000 3.11056 D9 -0.00062 0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 -0.00000 0.00000 0.00000 0.00000 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3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-8.592152D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595304 2.560095 2 9 0 -3.572667 -1.272259 1.666712 3 9 0 -6.950207 -1.307318 -1.571073 4 8 0 -0.926174 0.488292 -1.189490 5 7 0 -2.337245 2.045230 0.855969 6 7 0 1.552298 -0.731095 0.280553 7 7 0 -2.056187 2.825216 -0.211343 8 7 0 -3.813786 3.660738 0.926666 9 7 0 8.536338 1.812207 -1.368960 10 6 0 -1.598768 -0.113589 -0.111401 11 6 0 -0.842049 -1.436831 0.230529 12 6 0 -1.565812 0.843141 1.104097 13 6 0 -3.049142 -0.441383 -0.492668 14 6 0 -0.675952 -2.318595 -1.010146 15 6 0 0.497082 -1.198522 0.876665 16 6 0 -3.964459 -0.998946 0.401759 17 6 0 -3.519976 -0.193046 -1.784363 18 6 0 2.634597 -0.650795 1.128934 19 6 0 -5.275868 -1.299031 0.071122 20 6 0 -4.827798 -0.476987 -2.166572 21 6 0 -3.386774 2.555509 1.518549 22 6 0 2.388948 -1.078349 2.411132 23 6 0 -5.685240 -1.026159 -1.225826 24 6 0 3.909276 -0.131163 0.612459 25 6 0 -2.971904 3.777369 -0.126789 26 6 0 5.071603 -0.109666 1.399197 27 6 0 3.974878 0.359405 -0.700575 28 6 0 6.261744 0.388729 0.895845 29 6 0 5.160116 0.859869 -1.215753 30 6 0 6.313200 0.878173 -0.418288 31 6 0 7.538595 1.392813 -0.942208 32 1 0 -1.464041 -1.965965 0.958895 33 1 0 -0.528803 1.131597 1.293858 34 1 0 -1.974404 0.369033 1.996211 35 1 0 -0.042106 -1.822161 -1.746423 36 1 0 -1.646867 -2.529390 -1.465647 37 1 0 -0.212388 -3.269217 -0.733920 38 1 0 -1.187107 1.430087 -1.201676 39 1 0 -2.826934 0.228614 -2.503490 40 1 0 -5.949624 -1.729868 0.802060 41 1 0 -5.179905 -0.279692 -3.172797 42 1 0 -3.793317 2.101909 2.411752 43 1 0 3.058309 -1.114284 3.258707 44 1 0 -3.024275 4.579915 -0.849833 45 1 0 5.054325 -0.489636 2.415227 46 1 0 3.078619 0.343147 -1.310259 47 1 0 7.153826 0.399558 1.512867 48 1 0 5.198817 1.237946 -2.231878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439092 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610427 4.273331 6.297522 0.000000 5 N 5.076678 3.631708 6.197542 2.932419 0.000000 6 N 2.562273 5.336624 8.720845 3.129018 4.813276 7 N 5.930679 4.755639 6.548139 2.773971 1.351491 8 N 7.158656 4.994023 6.384153 4.783391 2.189757 9 N 9.352238 12.859130 15.798903 9.556364 11.101324 10 C 3.861744 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673148 2.969667 6.385352 2.407404 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916995 14 C 3.916890 4.080606 6.379936 2.823719 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231483 1.352149 3.591915 3.738331 3.481542 17 C 6.260152 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261433 9.979455 4.399057 5.662356 19 C 6.538938 2.333992 2.345268 4.868624 4.520572 20 C 7.406452 4.111189 2.355565 4.136317 4.658346 21 C 5.961502 3.835143 6.096332 4.202549 1.341979 22 C 1.712090 6.011041 10.155304 5.138958 5.874707 23 C 7.499628 3.590308 1.341039 4.994356 4.997637 24 C 3.978994 7.641533 11.139099 5.197339 6.619291 25 C 7.073812 5.392246 6.615655 4.016513 2.090194 26 C 4.702538 8.726202 12.441093 6.559893 7.734966 27 C 4.976474 8.076621 11.085721 4.927064 6.716229 28 C 6.077493 10.003438 13.546878 7.484966 8.757180 29 C 6.293999 9.440131 12.307838 6.097679 7.868134 30 C 6.766618 10.329663 13.491598 7.290768 8.821334 31 C 8.191202 11.720462 14.751663 8.516551 10.059389 32 H 2.768308 2.329922 6.077218 3.305788 4.106429 33 H 3.272553 3.896492 7.442484 2.595913 2.072904 34 H 3.416599 2.314488 6.347777 3.355846 2.059476 35 H 4.387106 4.941330 6.929478 2.535734 5.195847 36 H 4.784284 3.885969 5.443343 3.114814 5.176260 37 H 3.821654 4.587194 7.067395 3.851741 5.940212 38 H 5.206640 4.606650 6.390865 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325278 3.850435 40 H 6.940888 2.570400 2.609880 5.841366 5.225280 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869984 3.462482 6.119777 4.877829 2.131624 43 H 2.446470 6.821235 11.114604 6.183108 6.698335 44 H 8.006797 6.393878 7.112851 4.610724 3.131517 45 H 4.433281 8.694698 12.675487 7.051007 7.968196 46 H 4.908832 7.464014 10.167074 4.009242 6.076283 47 H 6.775795 10.857085 14.537808 8.520388 9.655060 48 H 7.117699 9.921647 12.430358 6.258121 8.184054 6 7 8 9 10 6 N 0.000000 7 N 5.090233 0.000000 8 N 6.964231 2.254399 0.000000 9 N 7.613546 10.703637 12.696949 0.000000 10 C 3.234835 2.975869 4.497714 10.392810 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588739 2.428883 3.608840 10.445502 1.547208 13 C 4.674939 3.425751 4.407559 11.835113 1.535057 14 C 3.025088 5.385343 7.024931 10.102403 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317593 4.691575 12.934757 2.577534 17 C 5.502848 3.704993 4.720980 12.228994 2.548756 18 C 1.377523 5.990196 7.759631 6.865595 4.443917 19 C 6.854944 5.239804 5.241082 14.231327 3.867771 20 C 6.838027 4.733845 5.264704 13.582220 3.844791 21 C 6.060431 2.199029 1.324460 12.290272 3.602470 22 C 2.315154 6.471045 7.945848 7.773983 4.816204 23 C 7.398527 5.388162 5.486580 14.502761 4.332895 24 C 2.454675 6.708620 8.609467 5.395591 5.555433 25 C 6.400045 1.323738 1.353564 11.740719 4.126172 26 C 3.744737 7.874819 9.663818 4.833288 6.839282 27 C 2.832084 6.534012 8.614522 4.833662 5.624623 28 C 4.879701 8.737867 10.593550 3.511325 7.940688 29 C 4.217399 7.546288 9.641874 3.511309 6.917350 30 C 5.073885 8.595373 10.588079 2.592014 7.979787 31 C 6.468531 9.728607 11.726583 1.163399 9.297898 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971093 2.732559 4.162030 9.472624 2.161034 34 H 4.073253 3.303456 3.919512 11.130266 2.194551 35 H 2.800211 5.292552 7.171691 9.324205 2.831204 36 H 4.064202 5.514764 6.981144 11.070523 2.769908 37 H 3.253511 6.388646 7.984478 10.137275 3.502509 38 H 3.791049 1.918969 4.050319 9.732388 1.934193 39 H 5.277273 3.548285 4.951698 11.529044 2.710643 40 H 7.586063 6.077387 5.799651 15.069927 4.730403 41 H 7.579706 5.307379 5.847979 13.991611 4.714263 42 H 6.414321 3.228223 2.153102 12.899539 4.011331 43 H 3.359212 7.329324 8.687057 7.745221 5.835014 44 H 7.101382 2.103291 2.150387 11.898633 4.960477 45 H 4.108446 8.273240 9.903778 5.634089 7.126634 46 H 2.452414 5.808142 7.969661 5.652281 4.850136 47 H 5.845861 9.678898 11.457201 3.494545 8.916808 48 H 4.846291 7.696562 9.852580 3.494774 7.247775 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458239 5.914249 4.279831 2.220949 19 C 4.438823 4.406864 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686861 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587003 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582792 7.052456 5.333106 3.584987 25 C 5.643744 3.478775 4.235292 6.573621 6.148193 26 C 6.172394 6.711945 8.344801 6.612012 4.731268 27 C 5.224577 5.847229 7.072577 5.375662 4.124305 28 C 7.364727 7.843500 9.450379 7.687265 5.979220 29 C 6.587302 7.114780 8.343143 6.648654 5.509907 30 C 7.548364 8.024818 9.455168 7.708298 6.310055 31 C 8.922859 9.347713 10.754839 9.014319 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767852 1.089768 2.829550 4.236449 3.133505 35 H 2.167193 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703355 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766741 3.870757 2.131121 3.653091 4.950884 40 H 5.147800 5.092093 3.427727 5.607344 6.468996 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931639 6.400641 5.626442 43 H 4.948404 5.464097 7.199068 5.798118 3.498729 44 H 6.490804 4.461888 5.034046 7.289016 6.983630 45 H 6.359035 6.879068 8.609551 6.922019 4.861909 46 H 4.573182 5.258312 6.231645 4.612130 3.718026 47 H 8.303658 8.740477 10.432158 8.663681 6.875381 48 H 7.050528 7.552801 8.594989 6.975280 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770291 4.299015 6.832942 4.530033 4.985249 22 C 6.664057 7.300776 1.373746 8.017091 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806560 1.470228 9.274903 9.174915 25 C 4.906905 4.337296 7.253849 5.578285 5.069971 26 C 9.134337 9.162819 2.510949 10.499930 10.528427 27 C 8.129780 7.592933 2.482733 9.429858 8.963024 28 C 10.331747 10.158939 3.780363 11.689534 11.537149 29 C 9.451423 8.762189 3.762700 10.734368 10.121742 30 C 10.479805 9.985240 4.273612 11.801958 11.358467 31 C 11.825693 11.203401 5.702207 13.133291 12.566738 32 H 2.738177 3.859479 4.307831 3.970261 4.827055 33 H 4.139901 4.491909 3.634725 5.471532 5.748345 34 H 2.893779 4.122798 4.799490 4.169900 5.117261 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347140 4.128570 3.849932 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699278 4.790502 7.109225 4.386673 5.355549 43 H 7.582527 8.339969 2.220425 8.924872 9.593252 44 H 5.794318 4.888786 7.956047 6.362377 5.527998 45 H 9.254832 9.552129 2.745106 10.623692 10.892630 46 H 7.371374 6.637299 2.671093 8.625683 7.994831 47 H 11.260845 11.187179 4.655543 12.627792 12.564470 48 H 9.793128 8.846772 4.630079 11.020848 10.172427 21 22 23 24 25 21 C 0.000000 22 C 6.881903 0.000000 23 C 5.063881 8.855660 0.000000 24 C 7.827615 2.538461 9.809947 0.000000 25 C 2.090980 7.665363 5.625296 7.948192 0.000000 26 C 8.869134 3.026384 11.110373 1.403718 9.062874 27 C 7.996330 3.776908 9.773104 1.403218 7.763342 28 C 9.908410 4.409871 12.216130 2.425840 9.888828 29 C 9.132411 4.958867 11.008131 2.426748 8.707893 30 C 10.032660 5.218558 12.175432 2.803578 9.731570 31 C 11.259258 6.623474 13.446252 4.232192 10.808405 32 H 4.945083 4.212170 4.845077 5.688501 6.036410 33 H 3.200938 3.826936 6.131359 4.664271 3.871316 34 H 2.646437 4.615833 5.108658 6.064871 4.137499 35 H 6.403971 4.873248 5.722727 4.902777 6.523931 36 H 6.147268 5.781241 4.315747 6.398496 6.582057 37 H 7.005554 4.632301 5.935099 5.352405 7.591964 38 H 3.674879 5.668581 5.125127 5.630428 3.138569 39 H 4.680242 7.284717 3.372950 7.430687 4.273568 40 H 5.044405 8.517358 2.162736 9.989481 6.329237 41 H 5.767358 9.439579 2.145524 9.847002 5.532918 42 H 1.081130 6.952298 5.157146 8.219125 3.150568 43 H 7.618046 1.080610 9.826926 2.948440 8.470734 44 H 3.136696 8.482502 6.216926 8.509212 1.081487 45 H 9.018264 2.729622 11.352682 2.165551 9.438725 46 H 7.395810 4.042901 8.870589 2.147512 7.057146 47 H 10.758829 5.069038 13.205103 3.408739 10.799467 48 H 9.461187 5.900689 11.162482 3.409931 8.811399 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143535 8.076900 7.522891 8.394714 33 H 5.737281 4.985699 6.842646 6.223808 7.057526 34 H 7.087440 6.531976 8.309352 7.839580 8.647162 35 H 6.243204 4.689263 7.183881 5.876905 7.031760 36 H 7.694170 6.366670 8.754325 7.608189 8.721875 37 H 6.515637 5.540867 7.612562 6.793034 7.738460 38 H 6.950313 5.295616 7.808291 6.372801 7.561277 39 H 8.816592 7.037915 9.704905 8.114784 9.397448 40 H 11.155675 10.252742 12.394143 11.584672 12.596348 41 H 11.226106 9.504229 12.161907 10.585115 11.875160 42 H 9.192559 8.547968 10.311994 9.739888 10.566378 43 H 2.918970 4.322936 4.254899 5.323126 5.299480 44 H 9.622555 8.174541 10.336517 8.997605 10.053734 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375628 3.252962 0.000000 34 H 10.008976 2.605515 1.778923 0.000000 35 H 8.273443 3.059628 4.266717 4.747886 0.000000 36 H 10.001519 2.495852 4.718873 4.526875 1.776025 37 H 9.047411 2.476030 4.855839 4.878031 1.774296 38 H 8.729639 4.034592 2.598106 3.460081 3.490688 39 H 10.546903 4.319927 4.529530 4.581903 3.540353 40 H 13.954414 4.494530 6.149402 4.651210 6.434443 41 H 13.020486 5.807069 6.601174 6.116758 5.550742 42 H 11.839093 4.907537 3.584444 2.546366 6.838153 43 H 6.633716 5.144526 4.666047 5.396511 5.930008 44 H 11.033603 6.968097 4.765888 5.189772 7.119255 45 H 4.581221 6.840288 5.920911 7.093372 6.713313 46 H 4.596591 5.578244 4.518471 6.038746 3.823313 47 H 2.676191 8.953782 7.720534 9.141069 8.206123 48 H 2.676153 8.052313 6.726646 8.371789 6.088284 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056554 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410179 7.181038 4.505612 5.348152 4.682230 43 H 6.816211 5.593056 6.662763 8.345201 9.357186 44 H 7.267648 8.338407 3.663386 4.659114 7.148411 45 H 8.007981 6.736577 7.464771 9.317935 11.190505 46 H 5.532254 4.920576 4.403368 6.025983 9.500971 47 H 9.741791 8.530479 8.831869 10.759922 13.294364 48 H 7.851326 7.199968 6.471342 8.093528 11.928975 41 42 43 44 45 41 H 0.000000 42 H 6.227507 0.000000 43 H 10.484702 7.616168 0.000000 44 H 5.801610 4.167719 9.289879 0.000000 45 H 11.662314 9.219376 2.255155 10.080910 0.000000 46 H 8.488827 8.010625 4.795828 7.443622 4.298394 47 H 13.211274 11.115122 4.702439 11.253954 2.452105 48 H 10.531212 10.157176 6.345178 8.983210 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711247797 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2015 938. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000034 -0.000001549 -0.000000961 2 9 -0.000000070 -0.000000408 -0.000000394 3 9 -0.000000391 0.000001972 -0.000000067 4 8 -0.000000080 0.000000780 0.000000299 5 7 0.000000490 0.000000013 0.000001235 6 7 0.000000090 -0.000000299 -0.000000676 7 7 0.000000124 0.000000249 0.000001962 8 7 0.000000373 0.000000167 0.000002330 9 7 0.000000097 -0.000000546 0.000000067 10 6 -0.000000035 0.000000318 0.000000073 11 6 -0.000000279 -0.000000010 -0.000000907 12 6 0.000000138 -0.000000211 0.000000662 13 6 -0.000000133 0.000000728 -0.000000052 14 6 -0.000000503 0.000000670 -0.000001341 15 6 -0.000000163 -0.000000617 -0.000000745 16 6 -0.000000114 0.000000382 -0.000000218 17 6 -0.000000231 0.000001555 0.000000218 18 6 0.000000022 -0.000001058 -0.000000603 19 6 -0.000000226 0.000000774 -0.000000232 20 6 -0.000000310 0.000001985 0.000000201 21 6 0.000000813 -0.000000590 0.000001790 22 6 0.000000087 -0.000001748 -0.000001078 23 6 -0.000000295 0.000001596 -0.000000054 24 6 -0.000000005 -0.000000976 -0.000000548 25 6 0.000000883 0.000000623 0.000002375 26 6 0.000000002 -0.000001604 -0.000000703 27 6 -0.000000063 -0.000000259 -0.000000180 28 6 0.000000122 -0.000001569 -0.000000337 29 6 -0.000000182 -0.000000093 -0.000000217 30 6 -0.000000003 -0.000000762 -0.000000211 31 6 0.000000354 -0.000000535 -0.000000191 32 1 -0.000000226 -0.000000326 -0.000001016 33 1 0.000000289 -0.000000679 0.000000645 34 1 0.000000282 -0.000000833 0.000000346 35 1 -0.000000471 0.000001016 -0.000001111 36 1 -0.000000571 0.000001103 -0.000001317 37 1 -0.000000591 0.000000445 -0.000001894 38 1 0.000000085 0.000000852 0.000000862 39 1 -0.000000253 0.000001857 0.000000374 40 1 -0.000000207 0.000000466 -0.000000412 41 1 -0.000000401 0.000002611 0.000000333 42 1 0.000000531 -0.000000783 0.000001586 43 1 0.000000107 -0.000002339 -0.000001084 44 1 0.000000567 0.000000997 0.000002853 45 1 0.000000194 -0.000002189 -0.000000925 46 1 -0.000000089 0.000000305 -0.000000193 47 1 0.000000251 -0.000001992 -0.000000612 48 1 -0.000000042 0.000000510 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002853 RMS 0.000000900 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 0.000000058 Search for a local minimum. Step number 259 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -1.55D-11 DEPred=-8.59D-12 R= 1.80D+00 Trust test= 1.80D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-5.73160598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 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 0.000409 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.616193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763584 -1.595311 2.560104 2 9 0 -3.572669 -1.272237 1.666727 3 9 0 -6.950211 -1.307330 -1.571055 4 8 0 -0.926174 0.488268 -1.189502 5 7 0 -2.337233 2.045240 0.855939 6 7 0 1.552293 -0.731093 0.280563 7 7 0 -2.056171 2.825212 -0.211382 8 7 0 -3.813769 3.660753 0.926612 9 7 0 8.536322 1.812248 -1.368943 10 6 0 -1.598767 -0.113596 -0.111403 11 6 0 -0.842052 -1.436836 0.230542 12 6 0 -1.565806 0.843150 1.104082 13 6 0 -3.049143 -0.441391 -0.492664 14 6 0 -0.675957 -2.318614 -1.010122 15 6 0 0.497079 -1.198523 0.876676 16 6 0 -3.964460 -0.998940 0.401771 17 6 0 -3.519978 -0.193070 -1.784362 18 6 0 2.634596 -0.650799 1.128940 19 6 0 -5.275871 -1.299025 0.071139 20 6 0 -4.827800 -0.477013 -2.166566 21 6 0 -3.386761 2.555531 1.518511 22 6 0 2.388952 -1.078359 2.411137 23 6 0 -5.685243 -1.026169 -1.225813 24 6 0 3.909273 -0.131162 0.612465 25 6 0 -2.971882 3.777371 -0.126841 26 6 0 5.071629 -0.109772 1.399163 27 6 0 3.974843 0.359520 -0.700529 28 6 0 6.261766 0.388634 0.895814 29 6 0 5.160077 0.859995 -1.215704 30 6 0 6.313189 0.878195 -0.418277 31 6 0 7.538582 1.392845 -0.942194 32 1 0 -1.464045 -1.965959 0.958914 33 1 0 -0.528796 1.131604 1.293839 34 1 0 -1.974399 0.369055 1.996202 35 1 0 -0.042110 -1.822191 -1.746406 36 1 0 -1.646873 -2.529413 -1.465620 37 1 0 -0.212395 -3.269234 -0.733886 38 1 0 -1.187102 1.430064 -1.201701 39 1 0 -2.826934 0.228578 -2.503496 40 1 0 -5.949628 -1.729851 0.802083 41 1 0 -5.179907 -0.279730 -3.172794 42 1 0 -3.793309 2.101943 2.411718 43 1 0 3.058314 -1.114290 3.258710 44 1 0 -3.024249 4.579909 -0.849894 45 1 0 5.054376 -0.489841 2.415156 46 1 0 3.078562 0.343342 -1.310183 47 1 0 7.153871 0.399378 1.512805 48 1 0 5.198754 1.238162 -2.231796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439097 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610437 4.273332 6.297522 0.000000 5 N 5.076698 3.631712 6.197547 2.932419 0.000000 6 N 2.562273 5.336621 8.720844 3.129014 4.813262 7 N 5.930698 4.755644 6.548148 2.773972 1.351490 8 N 7.158678 4.994026 6.384157 4.783390 2.189758 9 N 9.352236 12.859121 15.798902 9.556356 11.101287 10 C 3.861753 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369625 2.393664 3.840773 12 C 3.673166 2.969669 6.385354 2.407405 1.449722 13 C 5.018746 2.372205 4.138974 2.420093 2.916998 14 C 3.916882 4.080609 6.379937 2.823716 5.028443 15 C 1.749970 4.146380 7.839984 3.023244 4.307639 16 C 5.231487 1.352149 3.591915 3.738332 3.481546 17 C 6.260157 3.616268 3.612973 2.746980 3.657883 18 C 2.537916 6.261432 9.979455 4.399059 5.662352 19 C 6.538941 2.333991 2.345268 4.868624 4.520576 20 C 7.406455 4.111189 2.355565 4.136316 4.658349 21 C 5.961524 3.835145 6.096333 4.202547 1.341979 22 C 1.712090 6.011044 10.155305 5.138967 5.874720 23 C 7.499631 3.590307 1.341039 4.994355 4.997641 24 C 3.978994 7.641529 11.139098 5.197338 6.619278 25 C 7.073832 5.392252 6.615666 4.016513 2.090195 26 C 4.702537 8.726213 12.441100 6.559914 7.735011 27 C 4.976472 8.076600 11.085711 4.927031 6.716141 28 C 6.077492 10.003445 13.546884 7.484982 8.757210 29 C 6.293998 9.440110 12.307829 6.097649 7.868047 30 C 6.766617 10.329656 13.491597 7.290762 8.821305 31 C 8.191201 11.720454 14.751662 8.516544 10.059355 32 H 2.768306 2.329924 6.077216 3.305787 4.106431 33 H 3.272574 3.896494 7.442485 2.595915 2.072904 34 H 3.416617 2.314489 6.347778 3.355846 2.059477 35 H 4.387100 4.941333 6.929479 2.535730 5.195845 36 H 4.784277 3.885972 5.443344 3.114811 5.176261 37 H 3.821639 4.587197 7.067396 3.851738 5.940212 38 H 5.206654 4.606652 6.390867 0.977350 2.436211 39 H 6.469810 4.494366 4.497763 2.325276 3.850437 40 H 6.940890 2.570399 2.609880 5.841366 5.225285 41 H 8.361935 5.195118 2.599135 4.755788 5.451327 42 H 5.870007 3.462482 6.119775 4.877827 2.131624 43 H 2.446471 6.821239 11.114606 6.183117 6.698349 44 H 8.006816 6.393885 7.112864 4.610724 3.131518 45 H 4.433280 8.694722 12.675499 7.051045 7.968292 46 H 4.908831 7.463978 10.167058 4.009174 6.076132 47 H 6.775794 10.857101 14.537818 8.520416 9.655122 48 H 7.117697 9.921615 12.430344 6.258072 8.183922 6 7 8 9 10 6 N 0.000000 7 N 5.090218 0.000000 8 N 6.964217 2.254399 0.000000 9 N 7.613547 10.703594 12.696901 0.000000 10 C 3.234829 2.975870 4.497713 10.392801 0.000000 11 C 2.496691 4.453586 5.941467 10.053298 1.562212 12 C 3.588728 2.428883 3.608840 10.445477 1.547209 13 C 4.674936 3.425756 4.407560 11.835107 1.535057 14 C 3.025094 5.385343 7.024930 10.102419 2.553699 15 C 1.298968 4.888087 6.496035 8.873385 2.558503 16 C 5.524582 4.317599 4.691578 12.934750 2.577535 17 C 5.502846 3.705000 4.720980 12.228991 2.548756 18 C 1.377523 5.990192 7.759628 6.865595 4.443917 19 C 6.854942 5.239811 5.241086 14.231322 3.867771 20 C 6.838025 4.733853 5.264705 13.582219 3.844791 21 C 6.060418 2.199029 1.324461 12.290231 3.602469 22 C 2.315154 6.471057 7.945863 7.773981 4.816210 23 C 7.398525 5.388170 5.486583 14.502759 4.332896 24 C 2.454675 6.708605 8.609453 5.395591 5.555429 25 C 6.400030 1.323738 1.353564 11.740668 4.126174 26 C 3.744733 7.874865 9.663874 4.833288 6.839298 27 C 2.832088 6.533913 8.614419 4.833662 5.624592 28 C 4.879698 8.737898 10.593589 3.511325 7.940699 29 C 4.217402 7.546189 9.641768 3.511309 6.917322 30 C 5.073885 8.595340 10.588043 2.592015 7.979779 31 C 6.468532 9.728568 11.726540 1.163399 9.297889 32 H 3.329167 4.967446 6.097716 10.940800 2.143590 33 H 2.971077 2.732558 4.162031 9.472594 2.161034 34 H 4.073243 3.303456 3.919513 11.130241 2.194551 35 H 2.800218 5.292550 7.171689 9.324222 2.831203 36 H 4.064207 5.514766 6.981144 11.070539 2.769908 37 H 3.253520 6.388645 7.984478 10.137298 3.502508 38 H 3.791041 1.918970 4.050318 9.732369 1.934193 39 H 5.277271 3.548290 4.951698 11.529042 2.710643 40 H 7.586061 6.077394 5.799656 15.069922 4.730404 41 H 7.579705 5.307387 5.847981 13.991612 4.714263 42 H 6.414310 3.228223 2.153102 12.899500 4.011330 43 H 3.359212 7.329336 8.687074 7.745216 5.835020 44 H 7.101366 2.103291 2.150387 11.898577 4.960479 45 H 4.108440 8.273340 9.903898 5.634090 7.126667 46 H 2.452423 5.807971 7.969486 5.652281 4.850080 47 H 5.845858 9.678965 11.457283 3.494545 8.916831 48 H 4.846296 7.696410 9.852415 3.494774 7.247732 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069812 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104848 1.395952 3.814346 4.491180 17 C 3.574643 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458237 5.914249 4.279831 2.220949 19 C 4.438823 4.406866 2.451882 4.834035 5.829746 20 C 4.749060 4.804225 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439585 22 C 3.914446 4.587014 6.197634 4.757826 2.438891 23 C 5.074063 5.088470 2.797945 5.177826 6.532326 24 C 4.942240 5.582782 7.052454 5.333111 3.584987 25 C 5.643745 3.478775 4.235298 6.573621 6.148192 26 C 6.172390 6.711979 8.344814 6.611988 4.731265 27 C 5.224583 5.847162 7.072556 5.375704 4.124307 28 C 7.364724 7.843523 9.450389 7.687249 5.979218 29 C 6.587307 7.114717 8.343123 6.648693 5.509909 30 C 7.548365 8.024797 9.455163 7.708310 6.310055 31 C 8.922861 9.347689 10.754833 9.014333 7.720508 32 H 1.094245 2.814698 2.635133 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151373 2.579910 34 H 2.767853 1.089768 2.829550 4.236450 3.133504 35 H 2.167194 4.189388 3.538464 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788214 3.750411 39 H 3.766739 3.870757 2.131121 3.653089 4.950883 40 H 5.147800 5.092095 3.427727 5.607346 6.468996 41 H 5.633700 5.710890 3.427738 5.396273 7.033532 42 H 5.098078 2.873367 3.931636 6.400640 5.626442 43 H 4.948404 5.464109 7.199072 5.798113 3.498729 44 H 6.490804 4.461888 5.034052 7.289017 6.983628 45 H 6.359026 6.879142 8.609576 6.921970 4.861903 46 H 4.573192 5.258197 6.231606 4.612208 3.718031 47 H 8.303654 8.740523 10.432176 8.663651 6.875378 48 H 7.050537 7.552707 8.594957 6.975341 6.140503 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648121 6.824633 0.000000 19 C 1.385340 2.783735 8.007160 0.000000 20 C 2.759369 1.391798 8.159529 2.425654 0.000000 21 C 3.770292 4.299014 6.832939 4.530035 4.985249 22 C 6.664060 7.300780 1.373746 8.017093 8.567292 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924210 7.806560 1.470228 9.274901 9.174915 25 C 4.906912 4.337302 7.253845 5.578294 5.069980 26 C 9.134348 9.162831 2.510948 10.499939 10.528437 27 C 8.129761 7.592917 2.482733 9.429843 8.963011 28 C 10.331754 10.158949 3.780362 11.689540 11.537157 29 C 9.451405 8.762173 3.762700 10.734354 10.121731 30 C 10.479799 9.985238 4.273611 11.801954 11.358466 31 C 11.825687 11.203398 5.702207 13.133287 12.566737 32 H 2.738176 3.859476 4.307831 3.970259 4.827052 33 H 4.139902 4.491910 3.634721 5.471533 5.748347 34 H 2.893780 4.122798 4.799488 4.169901 5.117262 35 H 4.547223 3.840708 4.099332 5.565018 4.988875 36 H 3.346746 3.011414 5.347140 4.128572 3.849931 37 H 4.530116 4.637498 4.293213 5.492593 5.581312 38 H 4.023046 2.901098 4.936319 5.078000 4.221681 39 H 3.352811 1.084089 6.617870 3.867765 2.148219 40 H 2.152991 3.867117 8.657949 1.083438 3.411888 41 H 3.843448 2.165784 8.927993 3.401657 1.084156 42 H 3.699277 4.790499 7.109224 4.386671 5.355545 43 H 7.582530 8.339973 2.220424 8.924874 9.593255 44 H 5.794326 4.888794 7.956042 6.362387 5.528009 45 H 9.254853 9.552150 2.745105 10.623709 10.892647 46 H 7.371341 6.637267 2.671094 8.625658 7.994807 47 H 11.260860 11.187196 4.655542 12.627805 12.564485 48 H 9.793100 8.846746 4.630079 11.020826 10.172408 21 22 23 24 25 21 C 0.000000 22 C 6.881918 0.000000 23 C 5.063883 8.855662 0.000000 24 C 7.827602 2.538460 9.809946 0.000000 25 C 2.090980 7.665376 5.625306 7.948176 0.000000 26 C 8.869185 3.026385 11.110381 1.403718 9.062926 27 C 7.996238 3.776905 9.773092 1.403218 7.763235 28 C 9.908445 4.409871 12.216137 2.425840 9.888864 29 C 9.132317 4.958864 11.008120 2.426748 8.707782 30 C 10.032629 5.218556 12.175430 2.803577 9.731532 31 C 11.259220 6.623472 13.446250 4.232192 10.808359 32 H 4.945084 4.212169 4.845075 5.688502 6.036413 33 H 3.200939 3.826949 6.131360 4.664258 3.871316 34 H 2.646437 4.615844 5.108659 6.064862 4.137499 35 H 6.403969 4.873244 5.722728 4.902782 6.523929 36 H 6.147268 5.781235 4.315748 6.398500 6.582060 37 H 7.005554 4.632289 5.935099 5.352411 7.591965 38 H 3.674878 5.668592 5.125129 5.630422 3.138569 39 H 4.680240 7.284721 3.372950 7.430687 4.273574 40 H 5.044408 8.517359 2.162736 9.989478 6.329247 41 H 5.767358 9.439582 2.145524 9.847002 5.532927 42 H 1.081130 6.952314 5.157143 8.219114 3.150569 43 H 7.618063 1.080610 9.826928 2.948438 8.470748 44 H 3.136696 8.482515 6.216938 8.509195 1.081487 45 H 9.018374 2.729626 11.352697 2.165551 9.438839 46 H 7.395654 4.042897 8.870567 2.147512 7.056964 47 H 10.758901 5.069040 13.205115 3.408739 10.799544 48 H 9.461043 5.900685 11.162464 3.409931 8.811227 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385880 2.427840 0.000000 30 C 2.412600 2.411754 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428616 32 H 6.808398 6.143542 8.076896 7.522897 8.394715 33 H 5.737322 4.985617 6.842672 6.223733 7.057501 34 H 7.087471 6.531917 8.309372 7.839523 8.647142 35 H 6.243181 4.689310 7.183866 5.876948 7.031774 36 H 7.694148 6.366709 8.754310 7.608227 8.721887 37 H 6.515597 5.540932 7.612535 6.793095 7.738477 38 H 6.950345 5.295556 7.808315 6.372743 7.561262 39 H 8.816605 7.037898 9.704917 8.114768 9.397447 40 H 11.155682 10.252728 12.394148 11.584658 12.596343 41 H 11.226115 9.504219 12.161915 10.585106 11.875160 42 H 9.192609 8.547883 10.312029 9.739802 10.566349 43 H 2.918973 4.322929 4.254899 5.323119 5.299476 44 H 9.622608 8.174428 10.336554 8.997487 10.053692 45 H 1.084893 3.405040 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795054 0.000000 33 H 8.375600 3.252962 0.000000 34 H 10.008953 2.605517 1.778922 0.000000 35 H 8.273458 3.059628 4.266715 4.747886 0.000000 36 H 10.001534 2.495851 4.718873 4.526876 1.776026 37 H 9.047432 2.476030 4.855837 4.878032 1.774297 38 H 8.729622 4.034592 2.598108 3.460081 3.490684 39 H 10.546901 4.319924 4.529531 4.581903 3.540351 40 H 13.954409 4.494529 6.149404 4.651211 6.434445 41 H 13.020486 5.807066 6.601175 6.116758 5.550741 42 H 11.839059 4.907538 3.584446 2.546367 6.838151 43 H 6.633711 5.144525 4.666060 5.396522 5.930003 44 H 11.033553 6.968099 4.765887 5.189772 7.119253 45 H 4.581221 6.840276 5.921001 7.093442 6.713265 46 H 4.596591 5.578257 4.518332 6.038648 3.823404 47 H 2.676191 8.953775 7.720587 9.141111 8.206093 48 H 2.676153 8.052324 6.726536 8.371706 6.088352 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994810 4.822065 0.000000 39 H 3.174310 4.711903 2.413978 0.000000 40 H 4.929044 6.135531 6.056556 4.951112 0.000000 41 H 4.523035 6.289800 4.769812 2.498563 4.300578 42 H 6.410179 7.181038 4.505611 5.348149 4.682229 43 H 6.816206 5.593044 6.662775 8.345206 9.357187 44 H 7.267650 8.338407 3.663386 4.659121 7.148422 45 H 8.007935 6.736495 7.464833 9.317957 11.190520 46 H 5.532325 4.920694 4.403252 6.025949 9.500948 47 H 9.741762 8.530428 8.831913 10.759940 13.294375 48 H 7.851386 7.200062 6.471250 8.093501 11.928954 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484705 7.616186 0.000000 44 H 5.801622 4.167719 9.289893 0.000000 45 H 11.662328 9.219484 2.255168 10.081027 0.000000 46 H 8.488808 8.010483 4.795820 7.443431 4.298394 47 H 13.211287 11.115193 4.702442 11.254035 2.452106 48 H 10.531196 10.157044 6.345170 8.983023 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743424 0.0623747 0.0594905 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8712306264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2225. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2225. Iteration 1 A^-1*A deviation from orthogonality is 3.79D-15 for 350 253. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000010 -0.000001647 -0.000001195 2 9 0.000000026 -0.000000370 -0.000000432 3 9 -0.000000392 0.000001981 -0.000000066 4 8 -0.000000079 0.000000941 0.000000347 5 7 0.000000179 -0.000000251 0.000001449 6 7 -0.000000336 -0.000000559 -0.000000605 7 7 0.000000883 0.000000725 0.000001547 8 7 0.000001045 -0.000000036 0.000002733 9 7 0.000000065 -0.000000583 0.000000076 10 6 -0.000000108 0.000000337 0.000000012 11 6 -0.000000141 0.000000027 -0.000000640 12 6 0.000000345 -0.000000648 0.000000441 13 6 -0.000000157 0.000000797 0.000000099 14 6 -0.000000447 0.000000689 -0.000001282 15 6 -0.000000032 -0.000000531 -0.000000871 16 6 -0.000000135 0.000000406 -0.000000209 17 6 -0.000000234 0.000001581 0.000000211 18 6 -0.000000037 -0.000001062 -0.000000900 19 6 -0.000000190 0.000000786 -0.000000256 20 6 -0.000000335 0.000001991 0.000000138 21 6 0.000000161 -0.000000045 0.000001707 22 6 0.000000058 -0.000001717 -0.000000722 23 6 -0.000000329 0.000001557 -0.000000016 24 6 0.000000106 -0.000000918 -0.000000556 25 6 0.000000082 0.000000263 0.000002332 26 6 0.000000191 -0.000001570 -0.000000658 27 6 -0.000000021 -0.000000189 -0.000000364 28 6 0.000000139 -0.000001419 -0.000000599 29 6 0.000000084 -0.000000141 -0.000000087 30 6 0.000000046 -0.000000773 -0.000000214 31 6 0.000000078 -0.000000621 -0.000000053 32 1 -0.000000205 -0.000000317 -0.000001036 33 1 0.000000312 -0.000000628 0.000000623 34 1 0.000000213 -0.000000837 0.000000370 35 1 -0.000000521 0.000000980 -0.000001064 36 1 -0.000000556 0.000001072 -0.000001355 37 1 -0.000000623 0.000000456 -0.000001926 38 1 0.000000078 0.000000884 0.000000905 39 1 -0.000000248 0.000001882 0.000000357 40 1 -0.000000190 0.000000468 -0.000000417 41 1 -0.000000399 0.000002620 0.000000322 42 1 0.000000616 -0.000000773 0.000001458 43 1 0.000000221 -0.000002322 -0.000000949 44 1 0.000000649 0.000000912 0.000002896 45 1 0.000000139 -0.000002118 -0.000000839 46 1 -0.000000112 0.000000233 -0.000000205 47 1 0.000000188 -0.000001943 -0.000000596 48 1 -0.000000067 0.000000431 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002896 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000077 Search for a local minimum. Step number 260 out of a maximum of 288 All quantities 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= 7.19D-11 DEPred=-3.62D-11 R=-1.99D+00 Trust test=-1.99D+00 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.08244707D-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: 0.43616 0.56384 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 -0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65701 0.00000 -0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 -0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 -0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 -0.00000 0.00000 2.50150 R13 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-0.00000 -0.00000 -0.00000 3.14087 D98 -0.00235 0.00000 0.00000 -0.00000 0.00000 -0.00235 D99 -0.00221 0.00000 -0.00000 -0.00000 -0.00000 -0.00221 D100 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D101 -3.13726 0.00000 -0.00000 -0.00000 -0.00000 -3.13727 D102 0.00980 -0.00000 -0.00001 -0.00000 -0.00001 0.00979 D103 0.00348 0.00000 -0.00000 -0.00000 -0.00000 0.00348 D104 -3.13264 -0.00000 -0.00001 -0.00000 -0.00001 -3.13265 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13798 D106 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D109 -0.00185 -0.00000 0.00000 -0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13436 0.00000 0.00001 -0.00000 0.00001 3.13437 D112 -0.00454 0.00000 0.00000 0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 -0.00000 0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 -0.00000 -0.00000 0.00122 D122 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.206961D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595307 2.560099 2 9 0 -3.572667 -1.272249 1.666719 3 9 0 -6.950209 -1.307323 -1.571064 4 8 0 -0.926174 0.488281 -1.189496 5 7 0 -2.337239 2.045234 0.855955 6 7 0 1.552296 -0.731094 0.280557 7 7 0 -2.056181 2.825213 -0.211361 8 7 0 -3.813778 3.660745 0.926643 9 7 0 8.536331 1.812225 -1.368952 10 6 0 -1.598768 -0.113592 -0.111402 11 6 0 -0.842051 -1.436833 0.230534 12 6 0 -1.565809 0.843145 1.104090 13 6 0 -3.049143 -0.441386 -0.492667 14 6 0 -0.675954 -2.318604 -1.010136 15 6 0 0.497081 -1.198522 0.876670 16 6 0 -3.964459 -0.998943 0.401765 17 6 0 -3.519977 -0.193057 -1.784363 18 6 0 2.634596 -0.650797 1.128936 19 6 0 -5.275869 -1.299028 0.071130 20 6 0 -4.827799 -0.476999 -2.166569 21 6 0 -3.386767 2.555519 1.518533 22 6 0 2.388949 -1.078354 2.411134 23 6 0 -5.685242 -1.026163 -1.225820 24 6 0 3.909275 -0.131162 0.612462 25 6 0 -2.971895 3.777370 -0.126812 26 6 0 5.071614 -0.109712 1.399183 27 6 0 3.974863 0.359455 -0.700555 28 6 0 6.261754 0.388688 0.895832 29 6 0 5.160099 0.859924 -1.215731 30 6 0 6.313195 0.878183 -0.418283 31 6 0 7.538590 1.392827 -0.942201 32 1 0 -1.464043 -1.965962 0.958903 33 1 0 -0.528800 1.131600 1.293849 34 1 0 -1.974401 0.369043 1.996207 35 1 0 -0.042108 -1.822175 -1.746416 36 1 0 -1.646870 -2.529400 -1.465636 37 1 0 -0.212391 -3.269225 -0.733906 38 1 0 -1.187105 1.430077 -1.201688 39 1 0 -2.826935 0.228598 -2.503493 40 1 0 -5.949626 -1.729859 0.802071 41 1 0 -5.179906 -0.279709 -3.172796 42 1 0 -3.793311 2.101924 2.411739 43 1 0 3.058311 -1.114287 3.258709 44 1 0 -3.024265 4.579911 -0.849860 45 1 0 5.054347 -0.489725 2.415197 46 1 0 3.078595 0.343232 -1.310226 47 1 0 7.153845 0.399480 1.512841 48 1 0 5.198790 1.238040 -2.231842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610432 4.273331 6.297522 0.000000 5 N 5.076686 3.631709 6.197544 2.932419 0.000000 6 N 2.562273 5.336623 8.720844 3.129017 4.813270 7 N 5.930688 4.755640 6.548142 2.773971 1.351490 8 N 7.158665 4.994024 6.384155 4.783391 2.189757 9 N 9.352237 12.859126 15.798903 9.556361 11.101308 10 C 3.861747 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673156 2.969667 6.385353 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916996 14 C 3.916886 4.080607 6.379937 2.823718 5.028443 15 C 1.749970 4.146379 7.839985 3.023244 4.307639 16 C 5.231484 1.352149 3.591915 3.738331 3.481544 17 C 6.260154 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261432 9.979455 4.399058 5.662354 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136316 4.658347 21 C 5.961511 3.835144 6.096333 4.202548 1.341979 22 C 1.712090 6.011042 10.155304 5.138962 5.874712 23 C 7.499629 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641531 11.139099 5.197339 6.619285 25 C 7.073820 5.392247 6.615659 4.016513 2.090194 26 C 4.702538 8.726206 12.441096 6.559902 7.734985 27 C 4.976473 8.076612 11.085717 4.927050 6.716190 28 C 6.077492 10.003440 13.546881 7.484973 8.757192 29 C 6.293999 9.440122 12.307834 6.097666 7.868096 30 C 6.766618 10.329660 13.491598 7.290765 8.821321 31 C 8.191202 11.720458 14.751663 8.516548 10.059374 32 H 2.768307 2.329923 6.077216 3.305788 4.106430 33 H 3.272562 3.896493 7.442484 2.595914 2.072904 34 H 3.416606 2.314488 6.347778 3.355846 2.059477 35 H 4.387103 4.941332 6.929479 2.535733 5.195846 36 H 4.784281 3.885971 5.443344 3.114812 5.176261 37 H 3.821648 4.587196 7.067396 3.851740 5.940212 38 H 5.206647 4.606651 6.390865 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850436 40 H 6.940888 2.570399 2.609880 5.841366 5.225282 41 H 8.361934 5.195118 2.599135 4.755788 5.451326 42 H 5.869992 3.462482 6.119778 4.877829 2.131624 43 H 2.446471 6.821236 11.114605 6.183112 6.698340 44 H 8.006805 6.393880 7.112854 4.610724 3.131517 45 H 4.433280 8.694708 12.675492 7.051024 7.968237 46 H 4.908832 7.463998 10.167068 4.009213 6.076217 47 H 6.775794 10.857091 14.537812 8.520401 9.655087 48 H 7.117698 9.921633 12.430353 6.258100 8.183996 6 7 8 9 10 6 N 0.000000 7 N 5.090227 0.000000 8 N 6.964225 2.254399 0.000000 9 N 7.613547 10.703619 12.696928 0.000000 10 C 3.234833 2.975869 4.497714 10.392806 0.000000 11 C 2.496691 4.453586 5.941467 10.053297 1.562213 12 C 3.588734 2.428883 3.608839 10.445491 1.547208 13 C 4.674938 3.425752 4.407560 11.835111 1.535057 14 C 3.025091 5.385343 7.024931 10.102411 2.553699 15 C 1.298968 4.888088 6.496035 8.873385 2.558503 16 C 5.524583 4.317594 4.691576 12.934754 2.577534 17 C 5.502848 3.704995 4.720981 12.228994 2.548756 18 C 1.377523 5.990195 7.759629 6.865595 4.443917 19 C 6.854943 5.239805 5.241084 14.231325 3.867771 20 C 6.838026 4.733847 5.264705 13.582221 3.844791 21 C 6.060425 2.199029 1.324460 12.290253 3.602470 22 C 2.315154 6.471051 7.945854 7.773982 4.816206 23 C 7.398526 5.388164 5.486582 14.502761 4.332895 24 C 2.454675 6.708614 8.609461 5.395591 5.555431 25 C 6.400039 1.323738 1.353564 11.740697 4.126173 26 C 3.744735 7.874839 9.663841 4.833288 6.839289 27 C 2.832086 6.533969 8.614477 4.833662 5.624609 28 C 4.879700 8.737881 10.593566 3.511325 7.940693 29 C 4.217400 7.546245 9.641828 3.511309 6.917338 30 C 5.073885 8.595359 10.588062 2.592015 7.979784 31 C 6.468531 9.728591 11.726563 1.163399 9.297894 32 H 3.329166 4.967445 6.097715 10.940799 2.143590 33 H 2.971086 2.732558 4.162030 9.472610 2.161034 34 H 4.073248 3.303456 3.919512 11.130254 2.194551 35 H 2.800214 5.292551 7.171691 9.324213 2.831203 36 H 4.064204 5.514764 6.981145 11.070530 2.769908 37 H 3.253515 6.388646 7.984478 10.137286 3.502509 38 H 3.791046 1.918969 4.050319 9.732380 1.934193 39 H 5.277272 3.548287 4.951699 11.529044 2.710643 40 H 7.586062 6.077388 5.799653 15.069925 4.730404 41 H 7.579706 5.307382 5.847981 13.991612 4.714263 42 H 6.414316 3.228223 2.153102 12.899520 4.011331 43 H 3.359212 7.329329 8.687063 7.745219 5.835017 44 H 7.101376 2.103291 2.150387 11.898610 4.960478 45 H 4.108443 8.273284 9.903829 5.634089 7.126648 46 H 2.452418 5.808068 7.969585 5.652281 4.850112 47 H 5.845860 9.678927 11.457235 3.494545 8.916818 48 H 4.846294 7.696497 9.852508 3.494774 7.247756 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069812 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458237 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834034 5.829746 20 C 4.749061 4.804224 2.442711 4.686861 6.175455 21 C 4.906465 2.533748 3.624963 6.123703 5.439585 22 C 3.914446 4.587007 6.197631 4.757830 2.438891 23 C 5.074063 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582787 7.052455 5.333109 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172392 6.711959 8.344806 6.612001 4.731267 27 C 5.224580 5.847199 7.072568 5.375680 4.124306 28 C 7.364726 7.843509 9.450383 7.687258 5.979219 29 C 6.587305 7.114752 8.343134 6.648672 5.509908 30 C 7.548364 8.024808 9.455166 7.708304 6.310055 31 C 8.922860 9.347702 10.754836 9.014326 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466706 4.151374 2.579911 34 H 2.767852 1.089768 2.829550 4.236449 3.133504 35 H 2.167194 4.189388 3.538464 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703355 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788215 3.750412 39 H 3.766740 3.870757 2.131121 3.653090 4.950884 40 H 5.147800 5.092094 3.427727 5.607345 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931639 6.400641 5.626442 43 H 4.948404 5.464101 7.199070 5.798116 3.498729 44 H 6.490804 4.461888 5.034048 7.289016 6.983629 45 H 6.359031 6.879099 8.609562 6.921998 4.861907 46 H 4.573186 5.258262 6.231628 4.612164 3.718028 47 H 8.303656 8.740497 10.432166 8.663669 6.875379 48 H 7.050532 7.552760 8.594975 6.975307 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648121 6.824632 0.000000 19 C 1.385340 2.783735 8.007160 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770292 4.299016 6.832940 4.530035 4.985250 22 C 6.664058 7.300778 1.373746 8.017092 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806560 1.470228 9.274902 9.174915 25 C 4.906907 4.337298 7.253848 5.578287 5.069974 26 C 9.134341 9.162824 2.510949 10.499934 10.528431 27 C 8.129771 7.592926 2.482733 9.429852 8.963019 28 C 10.331750 10.158943 3.780362 11.689536 11.537153 29 C 9.451415 8.762182 3.762700 10.734362 10.121738 30 C 10.479802 9.985239 4.273612 11.801957 11.358467 31 C 11.825690 11.203400 5.702207 13.133289 12.566738 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491909 3.634723 5.471532 5.748346 34 H 2.893780 4.122798 4.799488 4.169901 5.117262 35 H 4.547222 3.840708 4.099331 5.565017 4.988875 36 H 3.346746 3.011415 5.347140 4.128571 3.849931 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023045 2.901097 4.936319 5.077999 4.221681 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657949 1.083438 3.411888 41 H 3.843448 2.165784 8.927993 3.401657 1.084156 42 H 3.699279 4.790503 7.109223 4.386673 5.355549 43 H 7.582528 8.339971 2.220425 8.924872 9.593253 44 H 5.794320 4.888788 7.956045 6.362379 5.528001 45 H 9.254841 9.552138 2.745106 10.623699 10.892638 46 H 7.371360 6.637286 2.671094 8.625672 7.994821 47 H 11.260851 11.187186 4.655543 12.627797 12.564477 48 H 9.793116 8.846761 4.630079 11.020839 10.172419 21 22 23 24 25 21 C 0.000000 22 C 6.881909 0.000000 23 C 5.063883 8.855660 0.000000 24 C 7.827608 2.538461 9.809946 0.000000 25 C 2.090980 7.665368 5.625300 7.948185 0.000000 26 C 8.869155 3.026384 11.110377 1.403718 9.062897 27 C 7.996289 3.776907 9.773099 1.403218 7.763296 28 C 9.908424 4.409871 12.216133 2.425840 9.888844 29 C 9.132369 4.958865 11.008127 2.426748 8.707845 30 C 10.032646 5.218557 12.175432 2.803577 9.731554 31 C 11.259240 6.623473 13.446252 4.232192 10.808386 32 H 4.945083 4.212169 4.845076 5.688501 6.036411 33 H 3.200938 3.826941 6.131360 4.664264 3.871316 34 H 2.646437 4.615837 5.108659 6.064866 4.137499 35 H 6.403971 4.873246 5.722728 4.902780 6.523930 36 H 6.147269 5.781239 4.315748 6.398498 6.582058 37 H 7.005554 4.632296 5.935099 5.352408 7.591964 38 H 3.674879 5.668587 5.125127 5.630426 3.138569 39 H 4.680242 7.284719 3.372950 7.430687 4.273570 40 H 5.044406 8.517357 2.162736 9.989479 6.329240 41 H 5.767359 9.439581 2.145524 9.847002 5.532921 42 H 1.081130 6.952303 5.157147 8.219118 3.150568 43 H 7.618052 1.080610 9.826926 2.948439 8.470740 44 H 3.136696 8.482508 6.216930 8.509205 1.081487 45 H 9.018310 2.729624 11.352688 2.165551 9.438775 46 H 7.395742 4.042900 8.870580 2.147512 7.057067 47 H 10.758859 5.069039 13.205108 3.408739 10.799501 48 H 9.461123 5.900688 11.162475 3.409931 8.811325 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385880 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522893 8.394714 33 H 5.737298 4.985662 6.842657 6.223775 7.057514 34 H 7.087452 6.531949 8.309360 7.839554 8.647152 35 H 6.243194 4.689284 7.183875 5.876924 7.031767 36 H 7.694160 6.366687 8.754319 7.608206 8.721881 37 H 6.515620 5.540896 7.612550 6.793062 7.738468 38 H 6.950327 5.295590 7.808302 6.372776 7.561271 39 H 8.816598 7.037908 9.704911 8.114777 9.397448 40 H 11.155678 10.252736 12.394145 11.584666 12.596346 41 H 11.226111 9.504225 12.161911 10.585111 11.875161 42 H 9.192579 8.547929 10.312007 9.739849 10.566364 43 H 2.918972 4.322933 4.254899 5.323123 5.299478 44 H 9.622579 8.174493 10.336534 8.997554 10.053717 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375615 3.252962 0.000000 34 H 10.008965 2.605516 1.778923 0.000000 35 H 8.273450 3.059628 4.266716 4.747885 0.000000 36 H 10.001526 2.495852 4.718873 4.526876 1.776025 37 H 9.047421 2.476030 4.855838 4.878031 1.774296 38 H 8.729632 4.034592 2.598107 3.460081 3.490686 39 H 10.546903 4.319925 4.529530 4.581903 3.540352 40 H 13.954412 4.494530 6.149403 4.651211 6.434444 41 H 13.020487 5.807067 6.601174 6.116758 5.550742 42 H 11.839076 4.907538 3.584445 2.546366 6.838153 43 H 6.633714 5.144525 4.666052 5.396514 5.930006 44 H 11.033582 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840283 5.920949 7.093401 6.713292 46 H 4.596591 5.578250 4.518409 6.038703 3.823353 47 H 2.676191 8.953779 7.720556 9.141086 8.206110 48 H 2.676153 8.052318 6.726597 8.371752 6.088314 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822067 0.000000 39 H 3.174312 4.711904 2.413978 0.000000 40 H 4.929043 6.135530 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410180 7.181038 4.505612 5.348153 4.682231 43 H 6.816209 5.593051 6.662768 8.345203 9.357186 44 H 7.267648 8.338407 3.663386 4.659117 7.148414 45 H 8.007961 6.736542 7.464799 9.317945 11.190510 46 H 5.532285 4.920628 4.403318 6.025969 9.500961 47 H 9.741778 8.530458 8.831888 10.759930 13.294368 48 H 7.851353 7.200010 6.471303 8.093517 11.928966 41 42 43 44 45 41 H 0.000000 42 H 6.227507 0.000000 43 H 10.484703 7.616174 0.000000 44 H 5.801614 4.167719 9.289885 0.000000 45 H 11.662320 9.219421 2.255161 10.080961 0.000000 46 H 8.488820 8.010562 4.795825 7.443540 4.298394 47 H 13.211280 11.115151 4.702440 11.253990 2.452106 48 H 10.531206 10.157117 6.345175 8.983129 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711933016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1525. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1485 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1525. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000019 -0.000001575 -0.000001058 2 9 -0.000000031 -0.000000396 -0.000000409 3 9 -0.000000369 0.000001979 -0.000000060 4 8 -0.000000053 0.000000825 0.000000299 5 7 0.000000497 -0.000000184 0.000001294 6 7 -0.000000045 -0.000000380 -0.000000651 7 7 0.000000345 0.000000425 0.000001838 8 7 0.000000677 0.000000156 0.000002310 9 7 0.000000160 -0.000000522 0.000000040 10 6 -0.000000013 0.000000317 0.000000036 11 6 -0.000000212 -0.000000002 -0.000000784 12 6 0.000000202 -0.000000336 0.000000592 13 6 -0.000000124 0.000000752 0.000000027 14 6 -0.000000489 0.000000675 -0.000001306 15 6 -0.000000179 -0.000000598 -0.000000783 16 6 -0.000000157 0.000000366 -0.000000172 17 6 -0.000000279 0.000001567 0.000000145 18 6 0.000000043 -0.000001060 -0.000000653 19 6 -0.000000219 0.000000784 -0.000000258 20 6 -0.000000334 0.000001977 0.000000198 21 6 0.000000559 -0.000000363 0.000001750 22 6 0.000000075 -0.000001728 -0.000000995 23 6 -0.000000300 0.000001591 -0.000000061 24 6 -0.000000010 -0.000000964 -0.000000574 25 6 0.000000497 0.000000553 0.000002459 26 6 0.000000109 -0.000001592 -0.000000689 27 6 -0.000000016 -0.000000209 -0.000000261 28 6 0.000000160 -0.000001483 -0.000000534 29 6 -0.000000015 -0.000000099 -0.000000114 30 6 0.000000096 -0.000000734 -0.000000244 31 6 -0.000000001 -0.000000677 -0.000000034 32 1 -0.000000226 -0.000000320 -0.000001029 33 1 0.000000300 -0.000000666 0.000000636 34 1 0.000000248 -0.000000844 0.000000369 35 1 -0.000000479 0.000001012 -0.000001111 36 1 -0.000000575 0.000001092 -0.000001335 37 1 -0.000000604 0.000000453 -0.000001906 38 1 0.000000072 0.000000869 0.000000880 39 1 -0.000000243 0.000001869 0.000000372 40 1 -0.000000198 0.000000467 -0.000000413 41 1 -0.000000394 0.000002614 0.000000340 42 1 0.000000546 -0.000000809 0.000001586 43 1 0.000000148 -0.000002335 -0.000001038 44 1 0.000000606 0.000000936 0.000002888 45 1 0.000000168 -0.000002164 -0.000000877 46 1 -0.000000099 0.000000272 -0.000000200 47 1 0.000000198 -0.000001974 -0.000000606 48 1 -0.000000062 0.000000464 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002888 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000017 Search for a local minimum. Step number 261 out of a maximum of 288 All quantities 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= -4.37D-11 DEPred=-4.21D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.42972975D-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= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 -0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 -0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 -0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 0.00000 0.00000 0.00000 0.00000 2.07414 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13416 0.00000 0.00000 -0.00000 -0.00000 3.13416 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 0.00000 0.00000 -0.00000 -0.00000 3.11056 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D10 -0.98617 0.00000 0.00000 -0.00000 -0.00000 -0.98617 D11 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0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.116714D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595310 2.560100 2 9 0 -3.572667 -1.272246 1.666721 3 9 0 -6.950210 -1.307324 -1.571061 4 8 0 -0.926174 0.488277 -1.189498 5 7 0 -2.337237 2.045235 0.855950 6 7 0 1.552295 -0.731095 0.280559 7 7 0 -2.056176 2.825213 -0.211367 8 7 0 -3.813774 3.660748 0.926634 9 7 0 8.536327 1.812235 -1.368949 10 6 0 -1.598767 -0.113594 -0.111403 11 6 0 -0.842051 -1.436835 0.230536 12 6 0 -1.565807 0.843146 1.104088 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675956 -2.318607 -1.010132 15 6 0 0.497080 -1.198524 0.876671 16 6 0 -3.964459 -0.998942 0.401767 17 6 0 -3.519978 -0.193060 -1.784362 18 6 0 2.634596 -0.650799 1.128937 19 6 0 -5.275870 -1.299027 0.071133 20 6 0 -4.827800 -0.477002 -2.166568 21 6 0 -3.386764 2.555523 1.518526 22 6 0 2.388950 -1.078356 2.411135 23 6 0 -5.685242 -1.026164 -1.225817 24 6 0 3.909274 -0.131163 0.612463 25 6 0 -2.971889 3.777370 -0.126821 26 6 0 5.071618 -0.109728 1.399178 27 6 0 3.974857 0.359473 -0.700548 28 6 0 6.261756 0.388674 0.895827 29 6 0 5.160093 0.859944 -1.215724 30 6 0 6.313193 0.878187 -0.418281 31 6 0 7.538587 1.392834 -0.942199 32 1 0 -1.464044 -1.965962 0.958906 33 1 0 -0.528798 1.131600 1.293846 34 1 0 -1.974401 0.369046 1.996205 35 1 0 -0.042109 -1.822180 -1.746413 36 1 0 -1.646871 -2.529404 -1.465632 37 1 0 -0.212393 -3.269229 -0.733900 38 1 0 -1.187104 1.430073 -1.201691 39 1 0 -2.826935 0.228593 -2.503494 40 1 0 -5.949626 -1.729857 0.802075 41 1 0 -5.179907 -0.279714 -3.172795 42 1 0 -3.793310 2.101930 2.411732 43 1 0 3.058312 -1.114289 3.258709 44 1 0 -3.024258 4.579911 -0.849870 45 1 0 5.054355 -0.489756 2.415186 46 1 0 3.078585 0.343261 -1.310214 47 1 0 7.153851 0.399454 1.512831 48 1 0 5.198780 1.238074 -2.231830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439095 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610433 4.273331 6.297522 0.000000 5 N 5.076690 3.631711 6.197545 2.932418 0.000000 6 N 2.562273 5.336622 8.720844 3.129016 4.813267 7 N 5.930691 4.755642 6.548144 2.773971 1.351490 8 N 7.158669 4.994025 6.384156 4.783390 2.189758 9 N 9.352237 12.859123 15.798902 9.556358 11.101299 10 C 3.861749 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673159 2.969668 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916885 4.080607 6.379937 2.823717 5.028443 15 C 1.749970 4.146379 7.839984 3.023244 4.307639 16 C 5.231485 1.352149 3.591915 3.738332 3.481545 17 C 6.260155 3.616268 3.612973 2.746981 3.657881 18 C 2.537916 6.261432 9.979454 4.399058 5.662353 19 C 6.538939 2.333992 2.345268 4.868624 4.520574 20 C 7.406454 4.111189 2.355565 4.136317 4.658348 21 C 5.961516 3.835145 6.096333 4.202548 1.341979 22 C 1.712090 6.011042 10.155305 5.138963 5.874714 23 C 7.499629 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641530 11.139098 5.197338 6.619281 25 C 7.073824 5.392249 6.615662 4.016512 2.090195 26 C 4.702538 8.726207 12.441097 6.559905 7.734991 27 C 4.976473 8.076608 11.085715 4.927044 6.716175 28 C 6.077492 10.003441 13.546882 7.484974 8.757195 29 C 6.293998 9.440118 12.307832 6.097660 7.868081 30 C 6.766618 10.329658 13.491598 7.290763 8.821315 31 C 8.191202 11.720456 14.751662 8.516546 10.059366 32 H 2.768307 2.329923 6.077216 3.305788 4.106430 33 H 3.272566 3.896493 7.442484 2.595914 2.072904 34 H 3.416610 2.314488 6.347777 3.355846 2.059477 35 H 4.387102 4.941332 6.929480 2.535732 5.195846 36 H 4.784280 3.885971 5.443344 3.114812 5.176261 37 H 3.821645 4.587196 7.067396 3.851740 5.940212 38 H 5.206649 4.606651 6.390866 0.977350 2.436210 39 H 6.469808 4.494366 4.497763 2.325277 3.850436 40 H 6.940888 2.570399 2.609880 5.841366 5.225283 41 H 8.361934 5.195118 2.599135 4.755789 5.451326 42 H 5.869997 3.462483 6.119776 4.877828 2.131624 43 H 2.446471 6.821236 11.114605 6.183113 6.698342 44 H 8.006809 6.393882 7.112858 4.610724 3.131517 45 H 4.433280 8.694711 12.675494 7.051029 7.968251 46 H 4.908832 7.463992 10.167065 4.009202 6.076192 47 H 6.775794 10.857093 14.537814 8.520404 9.655094 48 H 7.117698 9.921627 12.430350 6.258091 8.183974 6 7 8 9 10 6 N 0.000000 7 N 5.090223 0.000000 8 N 6.964222 2.254399 0.000000 9 N 7.613547 10.703609 12.696916 0.000000 10 C 3.234831 2.975870 4.497714 10.392804 0.000000 11 C 2.496691 4.453586 5.941467 10.053297 1.562213 12 C 3.588732 2.428883 3.608840 10.445485 1.547208 13 C 4.674937 3.425754 4.407560 11.835109 1.535057 14 C 3.025092 5.385343 7.024931 10.102413 2.553699 15 C 1.298968 4.888087 6.496035 8.873385 2.558503 16 C 5.524583 4.317596 4.691578 12.934752 2.577534 17 C 5.502847 3.704997 4.720980 12.228992 2.548756 18 C 1.377523 5.990193 7.759628 6.865595 4.443917 19 C 6.854943 5.239808 5.241085 14.231323 3.867771 20 C 6.838026 4.733849 5.264705 13.582219 3.844791 21 C 6.060423 2.199029 1.324461 12.290244 3.602469 22 C 2.315154 6.471052 7.945856 7.773981 4.816207 23 C 7.398526 5.388166 5.486582 14.502759 4.332896 24 C 2.454675 6.708609 8.609457 5.395591 5.555430 25 C 6.400036 1.323738 1.353564 11.740685 4.126173 26 C 3.744734 7.874844 9.663848 4.833288 6.839291 27 C 2.832086 6.533952 8.614459 4.833662 5.624604 28 C 4.879699 8.737883 10.593570 3.511325 7.940694 29 C 4.217401 7.546227 9.641809 3.511309 6.917332 30 C 5.073885 8.595351 10.588054 2.592014 7.979782 31 C 6.468531 9.728581 11.726553 1.163399 9.297891 32 H 3.329167 4.967445 6.097716 10.940799 2.143590 33 H 2.971083 2.732558 4.162030 9.472604 2.161034 34 H 4.073246 3.303456 3.919513 11.130249 2.194551 35 H 2.800215 5.292551 7.171690 9.324216 2.831203 36 H 4.064205 5.514765 6.981145 11.070533 2.769908 37 H 3.253517 6.388645 7.984478 10.137290 3.502509 38 H 3.791044 1.918969 4.050318 9.732375 1.934193 39 H 5.277272 3.548288 4.951698 11.529043 2.710643 40 H 7.586061 6.077391 5.799655 15.069923 4.730404 41 H 7.579706 5.307383 5.847980 13.991611 4.714263 42 H 6.414314 3.228223 2.153102 12.899512 4.011331 43 H 3.359212 7.329331 8.687066 7.745218 5.835018 44 H 7.101372 2.103291 2.150387 11.898596 4.960478 45 H 4.108442 8.273297 9.903846 5.634089 7.126653 46 H 2.452419 5.808040 7.969556 5.652281 4.850102 47 H 5.845859 9.678935 11.457245 3.494545 8.916821 48 H 4.846294 7.696470 9.852480 3.494774 7.247748 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069812 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814345 4.491180 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458237 5.914248 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834034 5.829746 20 C 4.749061 4.804224 2.442711 4.686861 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439585 22 C 3.914446 4.587009 6.197632 4.757829 2.438891 23 C 5.074063 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582785 7.052454 5.333110 3.584987 25 C 5.643744 3.478775 4.235295 6.573621 6.148192 26 C 6.172391 6.711964 8.344808 6.611998 4.731266 27 C 5.224580 5.847188 7.072564 5.375687 4.124306 28 C 7.364725 7.843512 9.450384 7.687256 5.979219 29 C 6.587305 7.114741 8.343130 6.648678 5.509908 30 C 7.548364 8.024804 9.455165 7.708306 6.310055 31 C 8.922860 9.347697 10.754835 9.014329 7.720508 32 H 1.094245 2.814697 2.635133 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579910 34 H 2.767853 1.089768 2.829550 4.236450 3.133504 35 H 2.167194 4.189388 3.538464 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703355 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750412 39 H 3.766740 3.870757 2.131121 3.653090 4.950884 40 H 5.147800 5.092094 3.427727 5.607345 6.468995 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931638 6.400641 5.626442 43 H 4.948404 5.464103 7.199070 5.798115 3.498729 44 H 6.490804 4.461888 5.034049 7.289016 6.983629 45 H 6.359029 6.879110 8.609565 6.921991 4.861906 46 H 4.573188 5.258243 6.231622 4.612176 3.718029 47 H 8.303656 8.740503 10.432168 8.663664 6.875379 48 H 7.050533 7.552744 8.594970 6.975316 6.140502 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648121 6.824633 0.000000 19 C 1.385340 2.783735 8.007160 0.000000 20 C 2.759369 1.391798 8.159529 2.425654 0.000000 21 C 3.770292 4.299015 6.832939 4.530035 4.985249 22 C 6.664058 7.300779 1.373746 8.017092 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924210 7.806560 1.470228 9.274902 9.174915 25 C 4.906909 4.337299 7.253846 5.578290 5.069976 26 C 9.134343 9.162826 2.510949 10.499935 10.528433 27 C 8.129768 7.592924 2.482733 9.429849 8.963017 28 C 10.331750 10.158944 3.780362 11.689537 11.537154 29 C 9.451412 8.762179 3.762700 10.734359 10.121735 30 C 10.479801 9.985238 4.273612 11.801955 11.358466 31 C 11.825688 11.203399 5.702207 13.133288 12.566737 32 H 2.738177 3.859477 4.307831 3.970260 4.827053 33 H 4.139902 4.491909 3.634722 5.471532 5.748346 34 H 2.893779 4.122798 4.799488 4.169900 5.117261 35 H 4.547223 3.840709 4.099332 5.565017 4.988875 36 H 3.346746 3.011415 5.347140 4.128572 3.849932 37 H 4.530115 4.637499 4.293214 5.492592 5.581312 38 H 4.023046 2.901098 4.936319 5.077999 4.221681 39 H 3.352811 1.084089 6.617870 3.867765 2.148219 40 H 2.152991 3.867117 8.657948 1.083438 3.411888 41 H 3.843448 2.165784 8.927993 3.401657 1.084156 42 H 3.699278 4.790501 7.109223 4.386672 5.355547 43 H 7.582529 8.339971 2.220425 8.924873 9.593254 44 H 5.794322 4.888790 7.956043 6.362382 5.528004 45 H 9.254844 9.552141 2.745105 10.623702 10.892640 46 H 7.371354 6.637280 2.671094 8.625668 7.994817 47 H 11.260853 11.187189 4.655543 12.627799 12.564479 48 H 9.793111 8.846756 4.630079 11.020834 10.172416 21 22 23 24 25 21 C 0.000000 22 C 6.881911 0.000000 23 C 5.063882 8.855661 0.000000 24 C 7.827605 2.538461 9.809946 0.000000 25 C 2.090980 7.665370 5.625302 7.948181 0.000000 26 C 8.869162 3.026385 11.110378 1.403718 9.062903 27 C 7.996274 3.776906 9.773096 1.403218 7.763277 28 C 9.908428 4.409871 12.216134 2.425840 9.888846 29 C 9.132353 4.958865 11.008124 2.426748 8.707825 30 C 10.032639 5.218557 12.175431 2.803577 9.731545 31 C 11.259232 6.623472 13.446250 4.232192 10.808375 32 H 4.945084 4.212169 4.845075 5.688502 6.036412 33 H 3.200939 3.826943 6.131360 4.664261 3.871316 34 H 2.646437 4.615839 5.108658 6.064864 4.137499 35 H 6.403970 4.873246 5.722728 4.902781 6.523930 36 H 6.147268 5.781238 4.315748 6.398499 6.582058 37 H 7.005554 4.632294 5.935099 5.352410 7.591964 38 H 3.674878 5.668588 5.125128 5.630424 3.138568 39 H 4.680241 7.284720 3.372950 7.430687 4.273571 40 H 5.044407 8.517357 2.162736 9.989479 6.329243 41 H 5.767358 9.439581 2.145524 9.847002 5.532923 42 H 1.081130 6.952306 5.157145 8.219116 3.150568 43 H 7.618055 1.080610 9.826926 2.948439 8.470742 44 H 3.136696 8.482509 6.216933 8.509200 1.081487 45 H 9.018326 2.729624 11.352691 2.165551 9.438790 46 H 7.395717 4.042899 8.870576 2.147512 7.057037 47 H 10.758868 5.069039 13.205110 3.408739 10.799510 48 H 9.461099 5.900687 11.162472 3.409931 8.811295 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808400 6.143539 8.076898 7.522894 8.394715 33 H 5.737303 4.985649 6.842659 6.223762 7.057509 34 H 7.087457 6.531940 8.309362 7.839545 8.647148 35 H 6.243191 4.689291 7.183873 5.876931 7.031769 36 H 7.694157 6.366694 8.754317 7.608212 8.721883 37 H 6.515615 5.540907 7.612547 6.793072 7.738472 38 H 6.950331 5.295580 7.808304 6.372766 7.561267 39 H 8.816600 7.037905 9.704912 8.114774 9.397447 40 H 11.155678 10.252733 12.394145 11.584664 12.596344 41 H 11.226112 9.504224 12.161912 10.585110 11.875160 42 H 9.192586 8.547916 10.312011 9.739835 10.566358 43 H 2.918972 4.322932 4.254899 5.323122 5.299478 44 H 9.622584 8.174472 10.336536 8.997532 10.053706 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375610 3.252962 0.000000 34 H 10.008961 2.605516 1.778923 0.000000 35 H 8.273453 3.059628 4.266716 4.747886 0.000000 36 H 10.001528 2.495852 4.718873 4.526876 1.776026 37 H 9.047425 2.476030 4.855838 4.878031 1.774296 38 H 8.729627 4.034592 2.598107 3.460081 3.490686 39 H 10.546902 4.319925 4.529530 4.581903 3.540353 40 H 13.954411 4.494529 6.149403 4.651210 6.434445 41 H 13.020486 5.807067 6.601175 6.116758 5.550742 42 H 11.839069 4.907538 3.584445 2.546366 6.838152 43 H 6.633713 5.144525 4.666054 5.396517 5.930005 44 H 11.033570 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840281 5.920962 7.093412 6.713285 46 H 4.596591 5.578252 4.518387 6.038688 3.823367 47 H 2.676191 8.953778 7.720563 9.141092 8.206106 48 H 2.676153 8.052320 6.726579 8.371738 6.088324 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994810 4.822067 0.000000 39 H 3.174312 4.711904 2.413978 0.000000 40 H 4.929044 6.135530 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769812 2.498563 4.300578 42 H 6.410180 7.181038 4.505611 5.348151 4.682231 43 H 6.816208 5.593049 6.662770 8.345204 9.357186 44 H 7.267648 8.338406 3.663385 4.659117 7.148417 45 H 8.007955 6.736531 7.464807 9.317948 11.190513 46 H 5.532296 4.920646 4.403299 6.025963 9.500957 47 H 9.741775 8.530451 8.831893 10.759933 13.294370 48 H 7.851362 7.200025 6.471287 8.093512 11.928962 41 42 43 44 45 41 H 0.000000 42 H 6.227505 0.000000 43 H 10.484704 7.616178 0.000000 44 H 5.801617 4.167719 9.289886 0.000000 45 H 11.662322 9.219437 2.255163 10.080977 0.000000 46 H 8.488816 8.010540 4.795823 7.443508 4.298394 47 H 13.211282 11.115161 4.702441 11.253999 2.452106 48 H 10.531203 10.157095 6.345173 8.983097 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8712549922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3049. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3059 376. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1655 988. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001586 -0.000001087 2 9 -0.000000033 -0.000000391 -0.000000420 3 9 -0.000000396 0.000001975 -0.000000068 4 8 -0.000000085 0.000000832 0.000000329 5 7 0.000000341 -0.000000115 0.000001356 6 7 -0.000000167 -0.000000433 -0.000000656 7 7 0.000000501 0.000000475 0.000001710 8 7 0.000000727 0.000000030 0.000002471 9 7 0.000000142 -0.000000539 0.000000046 10 6 -0.000000060 0.000000309 0.000000031 11 6 -0.000000193 0.000000004 -0.000000762 12 6 0.000000249 -0.000000424 0.000000561 13 6 -0.000000147 0.000000766 0.000000016 14 6 -0.000000479 0.000000678 -0.000001311 15 6 -0.000000087 -0.000000571 -0.000000809 16 6 -0.000000120 0.000000391 -0.000000211 17 6 -0.000000227 0.000001571 0.000000219 18 6 -0.000000017 -0.000001057 -0.000000751 19 6 -0.000000201 0.000000780 -0.000000237 20 6 -0.000000323 0.000001988 0.000000171 21 6 0.000000465 -0.000000301 0.000001785 22 6 0.000000065 -0.000001748 -0.000000875 23 6 -0.000000314 0.000001577 -0.000000038 24 6 0.000000034 -0.000000946 -0.000000561 25 6 0.000000468 0.000000486 0.000002423 26 6 0.000000172 -0.000001568 -0.000000647 27 6 -0.000000018 -0.000000203 -0.000000341 28 6 0.000000148 -0.000001423 -0.000000621 29 6 0.000000096 -0.000000118 -0.000000068 30 6 0.000000138 -0.000000720 -0.000000262 31 6 -0.000000086 -0.000000706 0.000000005 32 1 -0.000000212 -0.000000316 -0.000001036 33 1 0.000000296 -0.000000646 0.000000637 34 1 0.000000248 -0.000000831 0.000000354 35 1 -0.000000494 0.000000999 -0.000001092 36 1 -0.000000562 0.000001089 -0.000001334 37 1 -0.000000607 0.000000453 -0.000001911 38 1 0.000000077 0.000000877 0.000000885 39 1 -0.000000249 0.000001871 0.000000369 40 1 -0.000000200 0.000000465 -0.000000416 41 1 -0.000000401 0.000002617 0.000000326 42 1 0.000000579 -0.000000780 0.000001520 43 1 0.000000175 -0.000002334 -0.000001005 44 1 0.000000615 0.000000950 0.000002868 45 1 0.000000149 -0.000002149 -0.000000864 46 1 -0.000000114 0.000000248 -0.000000202 47 1 0.000000178 -0.000001965 -0.000000592 48 1 -0.000000076 0.000000437 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002868 RMS 0.000000895 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 0.000000031 Search for a local minimum. Step number 262 out of a maximum of 288 All quantities 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 Trust test= 0.00D+00 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.13883194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.613767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595303 2.560094 2 9 0 -3.572667 -1.272261 1.666711 3 9 0 -6.950207 -1.307317 -1.571074 4 8 0 -0.926175 0.488294 -1.189489 5 7 0 -2.337246 2.045229 0.855971 6 7 0 1.552298 -0.731095 0.280552 7 7 0 -2.056189 2.825216 -0.211341 8 7 0 -3.813787 3.660737 0.926671 9 7 0 8.536339 1.812203 -1.368961 10 6 0 -1.598768 -0.113589 -0.111401 11 6 0 -0.842049 -1.436831 0.230527 12 6 0 -1.565812 0.843140 1.104098 13 6 0 -3.049143 -0.441382 -0.492668 14 6 0 -0.675952 -2.318593 -1.010148 15 6 0 0.497082 -1.198522 0.876664 16 6 0 -3.964458 -0.998947 0.401759 17 6 0 -3.519977 -0.193044 -1.784363 18 6 0 2.634597 -0.650795 1.128933 19 6 0 -5.275868 -1.299031 0.071121 20 6 0 -4.827798 -0.476985 -2.166572 21 6 0 -3.386774 2.555508 1.518553 22 6 0 2.388948 -1.078348 2.411132 23 6 0 -5.685240 -1.026158 -1.225827 24 6 0 3.909276 -0.131163 0.612459 25 6 0 -2.971906 3.777369 -0.126785 26 6 0 5.071601 -0.109657 1.399200 27 6 0 3.974881 0.359395 -0.700579 28 6 0 6.261742 0.388737 0.895848 29 6 0 5.160119 0.859858 -1.215757 30 6 0 6.313200 0.878171 -0.418289 31 6 0 7.538597 1.392810 -0.942209 32 1 0 -1.464040 -1.965965 0.958893 33 1 0 -0.528804 1.131597 1.293860 34 1 0 -1.974404 0.369031 1.996212 35 1 0 -0.042105 -1.822158 -1.746425 36 1 0 -1.646867 -2.529388 -1.465650 37 1 0 -0.212387 -3.269215 -0.733924 38 1 0 -1.187108 1.430090 -1.201675 39 1 0 -2.826934 0.228618 -2.503490 40 1 0 -5.949624 -1.729870 0.802058 41 1 0 -5.179905 -0.279689 -3.172797 42 1 0 -3.793317 2.101907 2.411756 43 1 0 3.058308 -1.114284 3.258707 44 1 0 -3.024278 4.579915 -0.849829 45 1 0 5.054321 -0.489618 2.415233 46 1 0 3.078624 0.343130 -1.310266 47 1 0 7.153822 0.399573 1.512873 48 1 0 5.198823 1.237927 -2.231885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439091 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610426 4.273330 6.297522 0.000000 5 N 5.076675 3.631708 6.197542 2.932418 0.000000 6 N 2.562273 5.336625 8.720845 3.129019 4.813277 7 N 5.930678 4.755639 6.548138 2.773970 1.351490 8 N 7.158654 4.994023 6.384153 4.783391 2.189757 9 N 9.352238 12.859131 15.798904 9.556365 11.101327 10 C 3.861743 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673146 2.969667 6.385352 2.407404 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916891 4.080606 6.379937 2.823719 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231482 1.352148 3.591915 3.738331 3.481542 17 C 6.260152 3.616268 3.612973 2.746981 3.657879 18 C 2.537916 6.261433 9.979455 4.399057 5.662356 19 C 6.538937 2.333992 2.345268 4.868624 4.520571 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961500 3.835143 6.096332 4.202549 1.341979 22 C 1.712090 6.011041 10.155304 5.138957 5.874705 23 C 7.499628 3.590308 1.341039 4.994356 4.997636 24 C 3.978994 7.641533 11.139099 5.197339 6.619292 25 C 7.073810 5.392245 6.615654 4.016512 2.090194 26 C 4.702538 8.726201 12.441093 6.559892 7.734962 27 C 4.976474 8.076623 11.085722 4.927068 6.716236 28 C 6.077493 10.003437 13.546878 7.484965 8.757177 29 C 6.293999 9.440133 12.307839 6.097682 7.868141 30 C 6.766618 10.329664 13.491599 7.290769 8.821337 31 C 8.191202 11.720462 14.751664 8.516552 10.059392 32 H 2.768308 2.329922 6.077217 3.305788 4.106429 33 H 3.272551 3.896492 7.442483 2.595913 2.072904 34 H 3.416597 2.314487 6.347777 3.355846 2.059476 35 H 4.387106 4.941330 6.929478 2.535734 5.195846 36 H 4.784285 3.885969 5.443343 3.114814 5.176260 37 H 3.821656 4.587194 7.067395 3.851741 5.940212 38 H 5.206639 4.606650 6.390865 0.977350 2.436210 39 H 6.469804 4.494366 4.497763 2.325278 3.850435 40 H 6.940887 2.570400 2.609880 5.841366 5.225280 41 H 8.361932 5.195118 2.599135 4.755789 5.451324 42 H 5.869981 3.462483 6.119779 4.877829 2.131624 43 H 2.446470 6.821235 11.114604 6.183107 6.698333 44 H 8.006795 6.393877 7.112849 4.610723 3.131517 45 H 4.433281 8.694695 12.675486 7.051005 7.968187 46 H 4.908832 7.464017 10.167076 4.009249 6.076296 47 H 6.775795 10.857083 14.537807 8.520386 9.655054 48 H 7.117699 9.921649 12.430360 6.258125 8.184065 6 7 8 9 10 6 N 0.000000 7 N 5.090234 0.000000 8 N 6.964232 2.254399 0.000000 9 N 7.613546 10.703641 12.696953 0.000000 10 C 3.234836 2.975868 4.497714 10.392811 0.000000 11 C 2.496691 4.453586 5.941468 10.053295 1.562213 12 C 3.588741 2.428883 3.608839 10.445504 1.547208 13 C 4.674940 3.425750 4.407559 11.835114 1.535057 14 C 3.025087 5.385343 7.024931 10.102402 2.553700 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317592 4.691576 12.934757 2.577534 17 C 5.502849 3.704992 4.720980 12.228995 2.548756 18 C 1.377523 5.990197 7.759631 6.865595 4.443917 19 C 6.854944 5.239802 5.241082 14.231327 3.867771 20 C 6.838027 4.733844 5.264704 13.582221 3.844791 21 C 6.060432 2.199029 1.324460 12.290275 3.602470 22 C 2.315154 6.471044 7.945846 7.773983 4.816203 23 C 7.398527 5.388161 5.486580 14.502762 4.332895 24 C 2.454675 6.708621 8.609468 5.395591 5.555433 25 C 6.400047 1.323738 1.353564 11.740723 4.126172 26 C 3.744737 7.874815 9.663813 4.833288 6.839281 27 C 2.832083 6.534021 8.614531 4.833662 5.624625 28 C 4.879701 8.737864 10.593546 3.511325 7.940687 29 C 4.217398 7.546296 9.641883 3.511309 6.917352 30 C 5.073885 8.595376 10.588081 2.592014 7.979788 31 C 6.468531 9.728611 11.726586 1.163399 9.297898 32 H 3.329166 4.967444 6.097715 10.940797 2.143590 33 H 2.971094 2.732559 4.162030 9.472627 2.161034 34 H 4.073254 3.303456 3.919512 11.130268 2.194551 35 H 2.800210 5.292552 7.171692 9.324204 2.831204 36 H 4.064201 5.514763 6.981145 11.070521 2.769908 37 H 3.253511 6.388645 7.984478 10.137273 3.502509 38 H 3.791051 1.918968 4.050319 9.732390 1.934193 39 H 5.277274 3.548284 4.951699 11.529045 2.710643 40 H 7.586063 6.077385 5.799652 15.069928 4.730403 41 H 7.579707 5.307378 5.847980 13.991611 4.714263 42 H 6.414322 3.228223 2.153102 12.899541 4.011332 43 H 3.359212 7.329323 8.687054 7.745221 5.835013 44 H 7.101383 2.103291 2.150387 11.898638 4.960477 45 H 4.108447 8.273232 9.903767 5.634089 7.126631 46 H 2.452413 5.808157 7.969676 5.652280 4.850141 47 H 5.845861 9.678892 11.457193 3.494545 8.916806 48 H 4.846291 7.696576 9.852595 3.494774 7.247778 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458239 5.914249 4.279831 2.220949 19 C 4.438823 4.406864 2.451882 4.834033 5.829747 20 C 4.749061 4.804223 2.442711 4.686861 6.175455 21 C 4.906466 2.533748 3.624963 6.123704 5.439586 22 C 3.914446 4.587001 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582793 7.052456 5.333106 3.584987 25 C 5.643744 3.478775 4.235292 6.573620 6.148193 26 C 6.172394 6.711942 8.344800 6.612014 4.731268 27 C 5.224577 5.847234 7.072579 5.375658 4.124305 28 C 7.364727 7.843498 9.450378 7.687266 5.979220 29 C 6.587302 7.114785 8.343145 6.648650 5.509907 30 C 7.548364 8.024820 9.455169 7.708297 6.310055 31 C 8.922858 9.347715 10.754839 9.014318 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767852 1.089768 2.829550 4.236449 3.133505 35 H 2.167193 4.189389 3.538463 1.091014 2.749590 36 H 2.172195 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766741 3.870757 2.131121 3.653091 4.950884 40 H 5.147800 5.092093 3.427727 5.607344 6.468996 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098079 2.873367 3.931640 6.400642 5.626442 43 H 4.948403 5.464095 7.199067 5.798119 3.498729 44 H 6.490803 4.461887 5.034045 7.289016 6.983630 45 H 6.359035 6.879061 8.609549 6.922024 4.861910 46 H 4.573181 5.258322 6.231649 4.612123 3.718025 47 H 8.303659 8.740473 10.432157 8.663684 6.875381 48 H 7.050528 7.552809 8.594992 6.975274 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770291 4.299015 6.832941 4.530034 4.985249 22 C 6.664057 7.300776 1.373746 8.017091 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806561 1.470228 9.274904 9.174916 25 C 4.906904 4.337294 7.253850 5.578283 5.069970 26 C 9.134336 9.162818 2.510949 10.499929 10.528427 27 C 8.129782 7.592935 2.482733 9.429860 8.963025 28 C 10.331746 10.158938 3.780363 11.689533 11.537149 29 C 9.451425 8.762191 3.762700 10.734369 10.121744 30 C 10.479805 9.985241 4.273612 11.801959 11.358468 31 C 11.825693 11.203401 5.702207 13.133291 12.566739 32 H 2.738177 3.859479 4.307831 3.970261 4.827055 33 H 4.139901 4.491908 3.634725 5.471532 5.748345 34 H 2.893779 4.122798 4.799490 4.169900 5.117261 35 H 4.547221 3.840709 4.099331 5.565016 4.988875 36 H 3.346744 3.011415 5.347140 4.128570 3.849932 37 H 4.530114 4.637500 4.293214 5.492591 5.581312 38 H 4.023045 2.901097 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699280 4.790504 7.109224 4.386674 5.355551 43 H 7.582527 8.339968 2.220425 8.924871 9.593252 44 H 5.794317 4.888784 7.956047 6.362375 5.527996 45 H 9.254830 9.552128 2.745107 10.623691 10.892629 46 H 7.371378 6.637302 2.671093 8.625686 7.994833 47 H 11.260843 11.187178 4.655543 12.627791 12.564469 48 H 9.793131 8.846774 4.630079 11.020850 10.172429 21 22 23 24 25 21 C 0.000000 22 C 6.881901 0.000000 23 C 5.063882 8.855659 0.000000 24 C 7.827615 2.538461 9.809947 0.000000 25 C 2.090980 7.665361 5.625295 7.948193 0.000000 26 C 8.869129 3.026384 11.110373 1.403718 9.062870 27 C 7.996338 3.776908 9.773105 1.403218 7.763352 28 C 9.908407 4.409871 12.216130 2.425840 9.888825 29 C 9.132418 4.958867 11.008133 2.426748 8.707902 30 C 10.032663 5.218558 12.175433 2.803578 9.731574 31 C 11.259260 6.623474 13.446252 4.232192 10.808409 32 H 4.945083 4.212170 4.845077 5.688501 6.036410 33 H 3.200938 3.826935 6.131359 4.664271 3.871316 34 H 2.646437 4.615832 5.108658 6.064872 4.137499 35 H 6.403972 4.873249 5.722727 4.902777 6.523931 36 H 6.147269 5.781241 4.315748 6.398495 6.582057 37 H 7.005554 4.632302 5.935099 5.352404 7.591964 38 H 3.674879 5.668581 5.125127 5.630429 3.138568 39 H 4.680242 7.284716 3.372950 7.430687 4.273567 40 H 5.044405 8.517357 2.162736 9.989481 6.329236 41 H 5.767359 9.439579 2.145524 9.847002 5.532916 42 H 1.081130 6.952296 5.157148 8.219125 3.150568 43 H 7.618044 1.080610 9.826925 2.948440 8.470733 44 H 3.136696 8.482501 6.216924 8.509214 1.081487 45 H 9.018254 2.729622 11.352681 2.165551 9.438716 46 H 7.395823 4.042902 8.870592 2.147512 7.057162 47 H 10.758822 5.069038 13.205102 3.408739 10.799461 48 H 9.461199 5.900690 11.162485 3.409931 8.811414 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522890 8.394713 33 H 5.737277 4.985706 6.842644 6.223815 7.057528 34 H 7.087437 6.531981 8.309350 7.839585 8.647163 35 H 6.243206 4.689259 7.183882 5.876901 7.031759 36 H 7.694171 6.366667 8.754326 7.608186 8.721874 37 H 6.515640 5.540861 7.612564 6.793029 7.738458 38 H 6.950310 5.295622 7.808290 6.372806 7.561279 39 H 8.816591 7.037917 9.704905 8.114786 9.397449 40 H 11.155674 10.252743 12.394142 11.584674 12.596348 41 H 11.226106 9.504231 12.161906 10.585116 11.875160 42 H 9.192554 8.547975 10.311990 9.739895 10.566379 43 H 2.918970 4.322937 4.254899 5.323126 5.299481 44 H 9.622550 8.174551 10.336514 8.997616 10.053738 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375631 3.252962 0.000000 34 H 10.008977 2.605515 1.778923 0.000000 35 H 8.273441 3.059628 4.266717 4.747886 0.000000 36 H 10.001518 2.495852 4.718873 4.526875 1.776025 37 H 9.047409 2.476030 4.855839 4.878031 1.774296 38 H 8.729641 4.034592 2.598106 3.460081 3.490688 39 H 10.546904 4.319927 4.529529 4.581903 3.540353 40 H 13.954415 4.494530 6.149402 4.651210 6.434443 41 H 13.020486 5.807069 6.601174 6.116758 5.550742 42 H 11.839094 4.907538 3.584444 2.546366 6.838154 43 H 6.633717 5.144526 4.666045 5.396510 5.930008 44 H 11.033607 6.968096 4.765888 5.189771 7.119254 45 H 4.581220 6.840289 5.920903 7.093366 6.713317 46 H 4.596591 5.578243 4.518483 6.038755 3.823305 47 H 2.676191 8.953782 7.720529 9.141065 8.206125 48 H 2.676153 8.052312 6.726655 8.371796 6.088277 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174313 4.711906 2.413977 0.000000 40 H 4.929042 6.135529 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410181 7.181039 4.505612 5.348154 4.682232 43 H 6.816212 5.593057 6.662762 8.345201 9.357185 44 H 7.267646 8.338406 3.663385 4.659112 7.148410 45 H 8.007985 6.736584 7.464766 9.317933 11.190503 46 H 5.532248 4.920565 4.403379 6.025987 9.500974 47 H 9.741793 8.530483 8.831866 10.759921 13.294363 48 H 7.851321 7.199959 6.471350 8.093532 11.928977 41 42 43 44 45 41 H 0.000000 42 H 6.227508 0.000000 43 H 10.484701 7.616165 0.000000 44 H 5.801608 4.167719 9.289877 0.000000 45 H 11.662313 9.219365 2.255154 10.080900 0.000000 46 H 8.488830 8.010637 4.795829 7.443639 4.298394 47 H 13.211273 11.115115 4.702439 11.253948 2.452105 48 H 10.531214 10.157187 6.345179 8.983226 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711260796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3059 376. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 350 253. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001542 -0.000000988 2 9 -0.000000077 -0.000000414 -0.000000396 3 9 -0.000000398 0.000001970 -0.000000073 4 8 -0.000000039 0.000000711 0.000000299 5 7 0.000000439 -0.000000110 0.000001476 6 7 -0.000000135 -0.000000366 -0.000000628 7 7 0.000000209 0.000000345 0.000001691 8 7 0.000000511 -0.000000070 0.000002293 9 7 0.000000106 -0.000000538 0.000000065 10 6 -0.000000000 0.000000242 0.000000033 11 6 -0.000000237 -0.000000013 -0.000000836 12 6 0.000000250 -0.000000349 0.000000659 13 6 -0.000000140 0.000000740 -0.000000032 14 6 -0.000000508 0.000000694 -0.000001334 15 6 -0.000000052 -0.000000544 -0.000000835 16 6 -0.000000123 0.000000389 -0.000000231 17 6 -0.000000215 0.000001551 0.000000219 18 6 -0.000000014 -0.000001018 -0.000000725 19 6 -0.000000214 0.000000772 -0.000000218 20 6 -0.000000315 0.000001991 0.000000187 21 6 0.000000616 -0.000000318 0.000001764 22 6 0.000000077 -0.000001804 -0.000000958 23 6 -0.000000306 0.000001588 -0.000000034 24 6 0.000000033 -0.000000969 -0.000000553 25 6 0.000000741 0.000000783 0.000002540 26 6 0.000000128 -0.000001583 -0.000000651 27 6 -0.000000053 -0.000000219 -0.000000290 28 6 0.000000127 -0.000001512 -0.000000490 29 6 -0.000000032 -0.000000087 -0.000000130 30 6 0.000000073 -0.000000731 -0.000000243 31 6 0.000000145 -0.000000626 -0.000000105 32 1 -0.000000224 -0.000000315 -0.000001036 33 1 0.000000290 -0.000000652 0.000000653 34 1 0.000000268 -0.000000813 0.000000347 35 1 -0.000000474 0.000001005 -0.000001115 36 1 -0.000000568 0.000001103 -0.000001316 37 1 -0.000000596 0.000000458 -0.000001899 38 1 0.000000056 0.000000888 0.000000866 39 1 -0.000000252 0.000001861 0.000000371 40 1 -0.000000208 0.000000466 -0.000000417 41 1 -0.000000406 0.000002613 0.000000327 42 1 0.000000582 -0.000000783 0.000001530 43 1 0.000000157 -0.000002340 -0.000001033 44 1 0.000000592 0.000000962 0.000002856 45 1 0.000000170 -0.000002187 -0.000000903 46 1 -0.000000109 0.000000281 -0.000000190 47 1 0.000000210 -0.000001986 -0.000000600 48 1 -0.000000066 0.000000477 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002856 RMS 0.000000897 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 0.000000034 Search for a local minimum. Step number 263 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -3.73D-11 DEPred=-1.61D-11 R= 2.31D+00 Trust test= 2.31D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-2.42619603D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00001 0.00980 D103 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00348 D104 -3.13265 0.00000 0.00000 0.00001 0.00001 -3.13265 D105 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D106 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D108 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 -0.00000 -0.00000 3.13437 D112 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.000035 0.000004 NO Predicted change in Energy=-1.192037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595307 2.560100 2 9 0 -3.572669 -1.272250 1.666719 3 9 0 -6.950208 -1.307324 -1.571066 4 8 0 -0.926174 0.488280 -1.189495 5 7 0 -2.337240 2.045235 0.855955 6 7 0 1.552295 -0.731093 0.280558 7 7 0 -2.056178 2.825215 -0.211360 8 7 0 -3.813779 3.660745 0.926639 9 7 0 8.536329 1.812227 -1.368953 10 6 0 -1.598768 -0.113592 -0.111401 11 6 0 -0.842051 -1.436833 0.230536 12 6 0 -1.565809 0.843145 1.104091 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675954 -2.318604 -1.010134 15 6 0 0.497080 -1.198522 0.876671 16 6 0 -3.964459 -0.998943 0.401765 17 6 0 -3.519977 -0.193057 -1.784362 18 6 0 2.634596 -0.650797 1.128937 19 6 0 -5.275869 -1.299029 0.071129 20 6 0 -4.827798 -0.476999 -2.166569 21 6 0 -3.386770 2.555519 1.518530 22 6 0 2.388950 -1.078354 2.411135 23 6 0 -5.685241 -1.026164 -1.225821 24 6 0 3.909275 -0.131163 0.612462 25 6 0 -2.971892 3.777371 -0.126813 26 6 0 5.071616 -0.109716 1.399181 27 6 0 3.974861 0.359459 -0.700554 28 6 0 6.261755 0.388684 0.895829 29 6 0 5.160097 0.859929 -1.215730 30 6 0 6.313195 0.878183 -0.418284 31 6 0 7.538589 1.392828 -0.942202 32 1 0 -1.464043 -1.965962 0.958905 33 1 0 -0.528800 1.131601 1.293851 34 1 0 -1.974403 0.369044 1.996207 35 1 0 -0.042108 -1.822175 -1.746414 36 1 0 -1.646870 -2.529401 -1.465633 37 1 0 -0.212391 -3.269225 -0.733903 38 1 0 -1.187104 1.430076 -1.201687 39 1 0 -2.826934 0.228598 -2.503492 40 1 0 -5.949626 -1.729860 0.802070 41 1 0 -5.179905 -0.279710 -3.172796 42 1 0 -3.793317 2.101923 2.411734 43 1 0 3.058313 -1.114288 3.258708 44 1 0 -3.024260 4.579914 -0.849861 45 1 0 5.054350 -0.489733 2.415193 46 1 0 3.078592 0.343239 -1.310223 47 1 0 7.153848 0.399473 1.512837 48 1 0 5.198787 1.238048 -2.231840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610432 4.273331 6.297522 0.000000 5 N 5.076688 3.631711 6.197545 2.932419 0.000000 6 N 2.562273 5.336623 8.720844 3.129016 4.813269 7 N 5.930688 4.755643 6.548145 2.773972 1.351490 8 N 7.158667 4.994025 6.384154 4.783390 2.189757 9 N 9.352237 12.859126 15.798902 9.556359 11.101307 10 C 3.861748 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673157 2.969668 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916886 4.080607 6.379937 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481545 17 C 6.260155 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261434 9.979455 4.399057 5.662354 19 C 6.538940 2.333991 2.345268 4.868624 4.520575 20 C 7.406454 4.111189 2.355565 4.136316 4.658347 21 C 5.961514 3.835144 6.096331 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138962 5.874714 23 C 7.499630 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641532 11.139098 5.197338 6.619285 25 C 7.073822 5.392250 6.615662 4.016513 2.090195 26 C 4.702538 8.726208 12.441096 6.559902 7.734988 27 C 4.976473 8.076612 11.085716 4.927048 6.716187 28 C 6.077493 10.003442 13.546881 7.484973 8.757195 29 C 6.293999 9.440122 12.307833 6.097664 7.868093 30 C 6.766618 10.329661 13.491597 7.290764 8.821321 31 C 8.191202 11.720459 14.751662 8.516547 10.059373 32 H 2.768307 2.329923 6.077217 3.305787 4.106430 33 H 3.272563 3.896493 7.442484 2.595915 2.072904 34 H 3.416609 2.314489 6.347778 3.355846 2.059477 35 H 4.387103 4.941331 6.929478 2.535732 5.195846 36 H 4.784281 3.885970 5.443343 3.114812 5.176261 37 H 3.821647 4.587196 7.067396 3.851739 5.940212 38 H 5.206647 4.606652 6.390866 0.977350 2.436211 39 H 6.469807 4.494366 4.497763 2.325277 3.850436 40 H 6.940890 2.570399 2.609880 5.841366 5.225283 41 H 8.361934 5.195118 2.599135 4.755788 5.451326 42 H 5.869996 3.462481 6.119773 4.877827 2.131624 43 H 2.446471 6.821238 11.114606 6.183112 6.698343 44 H 8.006806 6.393883 7.112859 4.610725 3.131517 45 H 4.433281 8.694711 12.675493 7.051025 7.968242 46 H 4.908832 7.463997 10.167066 4.009209 6.076212 47 H 6.775794 10.857094 14.537813 8.520401 9.655090 48 H 7.117698 9.921632 12.430351 6.258097 8.183992 6 7 8 9 10 6 N 0.000000 7 N 5.090225 0.000000 8 N 6.964224 2.254399 0.000000 9 N 7.613547 10.703615 12.696927 0.000000 10 C 3.234832 2.975870 4.497713 10.392806 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562212 12 C 3.588734 2.428883 3.608840 10.445491 1.547209 13 C 4.674937 3.425755 4.407559 11.835110 1.535057 14 C 3.025091 5.385344 7.024930 10.102410 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524583 4.317597 4.691577 12.934753 2.577534 17 C 5.502847 3.704998 4.720979 12.228992 2.548756 18 C 1.377523 5.990194 7.759630 6.865595 4.443917 19 C 6.854943 5.239809 5.241083 14.231324 3.867771 20 C 6.838026 4.733850 5.264703 13.582219 3.844791 21 C 6.060425 2.199029 1.324460 12.290253 3.602469 22 C 2.315154 6.471051 7.945857 7.773982 4.816207 23 C 7.398526 5.388167 5.486580 14.502759 4.332896 24 C 2.454675 6.708612 8.609462 5.395591 5.555431 25 C 6.400038 1.323738 1.353564 11.740693 4.126174 26 C 3.744735 7.874840 9.663846 4.833288 6.839290 27 C 2.832086 6.533965 8.614474 4.833662 5.624608 28 C 4.879700 8.737881 10.593570 3.511325 7.940693 29 C 4.217400 7.546240 9.641825 3.511309 6.917336 30 C 5.073885 8.595356 10.588062 2.592014 7.979783 31 C 6.468531 9.728587 11.726563 1.163399 9.297893 32 H 3.329167 4.967446 6.097715 10.940799 2.143590 33 H 2.971086 2.732558 4.162031 9.472611 2.161034 34 H 4.073249 3.303456 3.919512 11.130255 2.194551 35 H 2.800214 5.292552 7.171689 9.324213 2.831203 36 H 4.064204 5.514766 6.981144 11.070530 2.769908 37 H 3.253515 6.388646 7.984477 10.137285 3.502508 38 H 3.791044 1.918970 4.050318 9.732378 1.934193 39 H 5.277271 3.548289 4.951697 11.529042 2.710643 40 H 7.586062 6.077392 5.799654 15.069925 4.730404 41 H 7.579705 5.307384 5.847978 13.991610 4.714263 42 H 6.414317 3.228223 2.153102 12.899523 4.011330 43 H 3.359212 7.329330 8.687067 7.745218 5.835017 44 H 7.101373 2.103291 2.150387 11.898604 4.960479 45 H 4.108443 8.273286 9.903836 5.634089 7.126650 46 H 2.452418 5.808061 7.969578 5.652280 4.850109 47 H 5.845860 9.678928 11.457241 3.494545 8.916819 48 H 4.846294 7.696490 9.852502 3.494774 7.247754 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458238 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834034 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587009 6.197632 4.757829 2.438891 23 C 5.074063 5.088470 2.797945 5.177826 6.532326 24 C 4.942240 5.582788 7.052455 5.333108 3.584987 25 C 5.643745 3.478775 4.235296 6.573622 6.148192 26 C 6.172392 6.711962 8.344807 6.612000 4.731267 27 C 5.224580 5.847198 7.072567 5.375681 4.124306 28 C 7.364726 7.843511 9.450384 7.687257 5.979219 29 C 6.587305 7.114750 8.343133 6.648672 5.509908 30 C 7.548364 8.024809 9.455166 7.708303 6.310055 31 C 8.922859 9.347702 10.754835 9.014325 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607345 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626443 43 H 4.948404 5.464104 7.199071 5.798115 3.498729 44 H 6.490804 4.461888 5.034050 7.289017 6.983629 45 H 6.359030 6.879104 8.609563 6.921996 4.861907 46 H 4.573186 5.258259 6.231626 4.612166 3.718028 47 H 8.303656 8.740500 10.432166 8.663667 6.875379 48 H 7.050532 7.552758 8.594973 6.975308 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299013 6.832942 4.530033 4.985247 22 C 6.664060 7.300778 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274903 9.174915 25 C 4.906910 4.337300 7.253847 5.578291 5.069977 26 C 9.134343 9.162824 2.510949 10.499935 10.528431 27 C 8.129771 7.592925 2.482733 9.429851 8.963017 28 C 10.331751 10.158943 3.780362 11.689537 11.537152 29 C 9.451414 8.762180 3.762700 10.734361 10.121736 30 C 10.479802 9.985238 4.273612 11.801957 11.358466 31 C 11.825690 11.203398 5.702207 13.133289 12.566736 32 H 2.738177 3.859478 4.307831 3.970261 4.827054 33 H 4.139902 4.491909 3.634724 5.471532 5.748346 34 H 2.893780 4.122798 4.799490 4.169900 5.117261 35 H 4.547222 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347139 4.128570 3.849931 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023046 2.901098 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699276 4.790498 7.109226 4.386669 5.355544 43 H 7.582530 8.339971 2.220425 8.924874 9.593254 44 H 5.794324 4.888791 7.956044 6.362384 5.528005 45 H 9.254843 9.552139 2.745106 10.623701 10.892638 46 H 7.371359 6.637283 2.671094 8.625671 7.994819 47 H 11.260853 11.187186 4.655543 12.627798 12.564477 48 H 9.793114 8.846758 4.630079 11.020837 10.172417 21 22 23 24 25 21 C 0.000000 22 C 6.881912 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827610 2.538461 9.809946 0.000000 25 C 2.090980 7.665369 5.625303 7.948184 0.000000 26 C 8.869160 3.026385 11.110377 1.403718 9.062898 27 C 7.996288 3.776907 9.773098 1.403218 7.763291 28 C 9.908428 4.409872 12.216133 2.425840 9.888844 29 C 9.132368 4.958865 11.008125 2.426748 8.707840 30 C 10.032647 5.218557 12.175431 2.803577 9.731551 31 C 11.259241 6.623473 13.446250 4.232192 10.808382 32 H 4.945083 4.212170 4.845076 5.688502 6.036412 33 H 3.200939 3.826943 6.131360 4.664265 3.871316 34 H 2.646437 4.615840 5.108658 6.064868 4.137499 35 H 6.403969 4.873246 5.722727 4.902779 6.523930 36 H 6.147267 5.781238 4.315747 6.398497 6.582059 37 H 7.005553 4.632294 5.935099 5.352407 7.591965 38 H 3.674878 5.668586 5.125128 5.630424 3.138569 39 H 4.680239 7.284719 3.372950 7.430686 4.273572 40 H 5.044405 8.517359 2.162736 9.989480 6.329243 41 H 5.767356 9.439581 2.145524 9.847001 5.532923 42 H 1.081130 6.952308 5.157142 8.219122 3.150568 43 H 7.618057 1.080610 9.826927 2.948439 8.470742 44 H 3.136696 8.482508 6.216934 8.509203 1.081487 45 H 9.018318 2.729624 11.352690 2.165551 9.438778 46 H 7.395737 4.042900 8.870578 2.147512 7.057060 47 H 10.758865 5.069039 13.205108 3.408739 10.799503 48 H 9.461120 5.900688 11.162473 3.409931 8.811317 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522894 8.394714 33 H 5.737301 4.985661 6.842659 6.223774 7.057515 34 H 7.087456 6.531949 8.309363 7.839554 8.647154 35 H 6.243192 4.689285 7.183873 5.876925 7.031766 36 H 7.694159 6.366688 8.754317 7.608207 8.721880 37 H 6.515617 5.540897 7.612548 6.793063 7.738467 38 H 6.950327 5.295587 7.808302 6.372773 7.561269 39 H 8.816598 7.037906 9.704910 8.114775 9.397446 40 H 11.155679 10.252735 12.394146 11.584666 12.596346 41 H 11.226110 9.504224 12.161910 10.585109 11.875159 42 H 9.192586 8.547929 10.312013 9.739849 10.566367 43 H 2.918972 4.322933 4.254899 5.323123 5.299478 44 H 9.622579 8.174486 10.336533 8.997547 10.053712 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375616 3.252962 0.000000 34 H 10.008966 2.605516 1.778923 0.000000 35 H 8.273450 3.059628 4.266717 4.747886 0.000000 36 H 10.001525 2.495852 4.718873 4.526875 1.776026 37 H 9.047420 2.476030 4.855838 4.878031 1.774296 38 H 8.729630 4.034592 2.598107 3.460081 3.490685 39 H 10.546901 4.319926 4.529530 4.581903 3.540352 40 H 13.954412 4.494530 6.149403 4.651211 6.434444 41 H 13.020485 5.807068 6.601175 6.116758 5.550741 42 H 11.839079 4.907537 3.584446 2.546366 6.838151 43 H 6.633714 5.144525 4.666054 5.396518 5.930005 44 H 11.033577 6.968099 4.765887 5.189772 7.119254 45 H 4.581221 6.840283 5.920954 7.093406 6.713290 46 H 4.596591 5.578250 4.518406 6.038701 3.823355 47 H 2.676191 8.953779 7.720560 9.141090 8.206108 48 H 2.676153 8.052318 6.726595 8.371751 6.088315 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174312 4.711904 2.413978 0.000000 40 H 4.929042 6.135530 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348148 4.682228 43 H 6.816208 5.593049 6.662769 8.345204 9.357188 44 H 7.267650 8.338407 3.663386 4.659119 7.148419 45 H 8.007959 6.736538 7.464800 9.317945 11.190513 46 H 5.532287 4.920631 4.403312 6.025966 9.500960 47 H 9.741777 8.530454 8.831889 10.759930 13.294370 48 H 7.851354 7.200012 6.471298 8.093514 11.928965 41 42 43 44 45 41 H 0.000000 42 H 6.227502 0.000000 43 H 10.484703 7.616181 0.000000 44 H 5.801618 4.167719 9.289885 0.000000 45 H 11.662320 9.219430 2.255161 10.080964 0.000000 46 H 8.488817 8.010559 4.795825 7.443531 4.298394 47 H 13.211279 11.115159 4.702440 11.253991 2.452106 48 H 10.531203 10.157115 6.345174 8.983120 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711323924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 888. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3112 335. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2976. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 -0.000001613 -0.000001134 2 9 -0.000000003 -0.000000386 -0.000000398 3 9 -0.000000368 0.000001984 -0.000000060 4 8 -0.000000098 0.000000883 0.000000338 5 7 0.000000222 -0.000000217 0.000001477 6 7 -0.000000209 -0.000000484 -0.000000619 7 7 0.000000728 0.000000659 0.000001517 8 7 0.000000889 -0.000000089 0.000002671 9 7 0.000000024 -0.000000598 0.000000093 10 6 -0.000000083 0.000000346 0.000000036 11 6 -0.000000164 0.000000009 -0.000000736 12 6 0.000000332 -0.000000602 0.000000496 13 6 -0.000000112 0.000000800 0.000000060 14 6 -0.000000459 0.000000681 -0.000001302 15 6 -0.000000053 -0.000000562 -0.000000822 16 6 -0.000000164 0.000000382 -0.000000203 17 6 -0.000000253 0.000001580 0.000000183 18 6 -0.000000008 -0.000001051 -0.000000834 19 6 -0.000000210 0.000000785 -0.000000267 20 6 -0.000000336 0.000001983 0.000000166 21 6 0.000000246 -0.000000061 0.000001728 22 6 0.000000074 -0.000001727 -0.000000820 23 6 -0.000000325 0.000001566 -0.000000025 24 6 0.000000080 -0.000000937 -0.000000536 25 6 0.000000300 0.000000359 0.000002376 26 6 0.000000086 -0.000001585 -0.000000657 27 6 -0.000000062 -0.000000234 -0.000000292 28 6 0.000000110 -0.000001489 -0.000000426 29 6 -0.000000061 -0.000000141 -0.000000174 30 6 -0.000000031 -0.000000789 -0.000000206 31 6 0.000000376 -0.000000502 -0.000000185 32 1 -0.000000216 -0.000000318 -0.000001028 33 1 0.000000304 -0.000000626 0.000000626 34 1 0.000000227 -0.000000831 0.000000369 35 1 -0.000000512 0.000000988 -0.000001071 36 1 -0.000000561 0.000001079 -0.000001343 37 1 -0.000000614 0.000000454 -0.000001918 38 1 0.000000075 0.000000883 0.000000899 39 1 -0.000000243 0.000001879 0.000000358 40 1 -0.000000189 0.000000468 -0.000000417 41 1 -0.000000395 0.000002618 0.000000328 42 1 0.000000612 -0.000000781 0.000001475 43 1 0.000000183 -0.000002324 -0.000000994 44 1 0.000000632 0.000000935 0.000002873 45 1 0.000000156 -0.000002128 -0.000000875 46 1 -0.000000101 0.000000248 -0.000000204 47 1 0.000000232 -0.000001946 -0.000000590 48 1 -0.000000050 0.000000455 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002873 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000056 Search for a local minimum. Step number 264 out of a maximum of 288 All quantities 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= 3.14D-11 DEPred=-1.19D-11 R=-2.63D+00 Trust test=-2.63D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-5.60953463D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 -0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A59 2.25449 0.00000 0.00000 0.00000 0.00000 2.25449 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 -0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 -0.00000 0.00000 0.00000 0.00000 2.12519 A64 2.08611 0.00000 0.00000 -0.00000 -0.00000 2.08611 A65 2.07189 0.00000 0.00000 -0.00000 -0.00000 2.07189 A66 2.00203 0.00000 0.00000 0.00000 0.00000 2.00203 A67 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10173 -0.00000 0.00000 0.00000 0.00000 2.10173 A71 2.07155 -0.00000 0.00000 -0.00000 -0.00000 2.07155 A72 2.11072 -0.00000 0.00000 0.00000 0.00000 2.11072 A73 2.07413 -0.00000 0.00000 -0.00000 -0.00000 2.07413 A74 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A75 2.09136 -0.00000 0.00000 0.00000 0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000396 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.390743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763579 -1.595298 2.560091 2 9 0 -3.572667 -1.272270 1.666705 3 9 0 -6.950205 -1.307313 -1.571082 4 8 0 -0.926176 0.488304 -1.189484 5 7 0 -2.337252 2.045225 0.855984 6 7 0 1.552300 -0.731096 0.280548 7 7 0 -2.056198 2.825218 -0.211325 8 7 0 -3.813797 3.660729 0.926693 9 7 0 8.536348 1.812184 -1.368968 10 6 0 -1.598769 -0.113585 -0.111400 11 6 0 -0.842048 -1.436828 0.230522 12 6 0 -1.565815 0.843137 1.104104 13 6 0 -3.049142 -0.441378 -0.492670 14 6 0 -0.675949 -2.318584 -1.010158 15 6 0 0.497083 -1.198520 0.876660 16 6 0 -3.964458 -0.998949 0.401754 17 6 0 -3.519976 -0.193034 -1.784363 18 6 0 2.634597 -0.650792 1.128931 19 6 0 -5.275867 -1.299034 0.071114 20 6 0 -4.827797 -0.476975 -2.166575 21 6 0 -3.386780 2.555498 1.518569 22 6 0 2.388946 -1.078343 2.411130 23 6 0 -5.685239 -1.026154 -1.225833 24 6 0 3.909278 -0.131163 0.612457 25 6 0 -2.971918 3.777368 -0.126764 26 6 0 5.071591 -0.109614 1.399214 27 6 0 3.974896 0.359349 -0.700598 28 6 0 6.261734 0.388775 0.895860 29 6 0 5.160136 0.859806 -1.215778 30 6 0 6.313206 0.878161 -0.418294 31 6 0 7.538604 1.392795 -0.942215 32 1 0 -1.464038 -1.965967 0.958885 33 1 0 -0.528807 1.131595 1.293867 34 1 0 -1.974406 0.369022 1.996215 35 1 0 -0.042104 -1.822145 -1.746432 36 1 0 -1.646864 -2.529378 -1.465661 37 1 0 -0.212383 -3.269207 -0.733939 38 1 0 -1.187112 1.430099 -1.201665 39 1 0 -2.826934 0.228632 -2.503487 40 1 0 -5.949623 -1.729876 0.802048 41 1 0 -5.179903 -0.279674 -3.172799 42 1 0 -3.793321 2.101892 2.411771 43 1 0 3.058306 -1.114279 3.258706 44 1 0 -3.024292 4.579918 -0.849803 45 1 0 5.054300 -0.489535 2.415262 46 1 0 3.078648 0.343051 -1.310296 47 1 0 7.153805 0.399645 1.512898 48 1 0 5.198849 1.237838 -2.231919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439089 0.000000 3 F 8.755112 4.678916 0.000000 4 O 4.610422 4.273330 6.297522 0.000000 5 N 5.076666 3.631706 6.197539 2.932419 0.000000 6 N 2.562273 5.336627 8.720846 3.129022 4.813284 7 N 5.930670 4.755636 6.548134 2.773970 1.351491 8 N 7.158643 4.994020 6.384150 4.783392 2.189757 9 N 9.352239 12.859136 15.798905 9.556370 11.101346 10 C 3.861738 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673137 2.969666 6.385351 2.407404 1.449722 13 C 5.018737 2.372205 4.138974 2.420093 2.916994 14 C 3.916895 4.080605 6.379937 2.823720 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307640 16 C 5.231480 1.352149 3.591915 3.738331 3.481540 17 C 6.260150 3.616268 3.612973 2.746981 3.657878 18 C 2.537916 6.261434 9.979455 4.399056 5.662358 19 C 6.538936 2.333992 2.345268 4.868624 4.520569 20 C 7.406450 4.111189 2.355565 4.136317 4.658344 21 C 5.961490 3.835141 6.096331 4.202550 1.341979 22 C 1.712089 6.011040 10.155303 5.138953 5.874700 23 C 7.499627 3.590308 1.341039 4.994356 4.997634 24 C 3.978994 7.641535 11.139100 5.197340 6.619299 25 C 7.073801 5.392242 6.615648 4.016513 2.090194 26 C 4.702538 8.726197 12.441090 6.559884 7.734946 27 C 4.976474 8.076633 11.085726 4.927082 6.716274 28 C 6.077493 10.003435 13.546876 7.484959 8.757167 29 C 6.294000 9.440143 12.307843 6.097696 7.868179 30 C 6.766619 10.329668 13.491600 7.290773 8.821351 31 C 8.191203 11.720468 14.751665 8.516556 10.059409 32 H 2.768309 2.329923 6.077219 3.305788 4.106429 33 H 3.272542 3.896493 7.442483 2.595912 2.072904 34 H 3.416587 2.314488 6.347778 3.355845 2.059476 35 H 4.387109 4.941330 6.929478 2.535735 5.195847 36 H 4.784289 3.885968 5.443343 3.114815 5.176260 37 H 3.821663 4.587194 7.067395 3.851742 5.940212 38 H 5.206633 4.606649 6.390864 0.977350 2.436210 39 H 6.469801 4.494366 4.497763 2.325278 3.850435 40 H 6.940886 2.570400 2.609880 5.841366 5.225277 41 H 8.361931 5.195118 2.599135 4.755789 5.451322 42 H 5.869970 3.462481 6.119780 4.877830 2.131624 43 H 2.446470 6.821234 11.114603 6.183103 6.698327 44 H 8.006787 6.393874 7.112841 4.610724 3.131517 45 H 4.433281 8.694686 12.675482 7.050990 7.968149 46 H 4.908833 7.464032 10.167084 4.009277 6.076359 47 H 6.775795 10.857078 14.537803 8.520376 9.655031 48 H 7.117700 9.921663 12.430367 6.258147 8.184121 6 7 8 9 10 6 N 0.000000 7 N 5.090242 0.000000 8 N 6.964239 2.254399 0.000000 9 N 7.613546 10.703663 12.696978 0.000000 10 C 3.234838 2.975868 4.497714 10.392817 0.000000 11 C 2.496690 4.453586 5.941468 10.053295 1.562213 12 C 3.588746 2.428883 3.608839 10.445517 1.547208 13 C 4.674941 3.425747 4.407558 11.835118 1.535057 14 C 3.025085 5.385343 7.024931 10.102395 2.553700 15 C 1.298968 4.888090 6.496036 8.873385 2.558503 16 C 5.524587 4.317589 4.691573 12.934762 2.577534 17 C 5.502850 3.704989 4.720979 12.228998 2.548756 18 C 1.377523 5.990200 7.759633 6.865596 4.443917 19 C 6.854946 5.239799 5.241079 14.231331 3.867771 20 C 6.838028 4.733840 5.264702 13.582223 3.844791 21 C 6.060439 2.199030 1.324460 12.290296 3.602470 22 C 2.315154 6.471040 7.945840 7.773984 4.816200 23 C 7.398528 5.388156 5.486577 14.502764 4.332895 24 C 2.454675 6.708630 8.609476 5.395592 5.555435 25 C 6.400054 1.323738 1.353564 11.740749 4.126172 26 C 3.744738 7.874799 9.663793 4.833288 6.839274 27 C 2.832082 6.534064 8.614576 4.833662 5.624638 28 C 4.879702 8.737855 10.593534 3.511325 7.940683 29 C 4.217397 7.546340 9.641930 3.511309 6.917365 30 C 5.073885 8.595393 10.588100 2.592015 7.979792 31 C 6.468531 9.728631 11.726609 1.163399 9.297904 32 H 3.329166 4.967444 6.097714 10.940797 2.143591 33 H 2.971101 2.732559 4.162029 9.472641 2.161034 34 H 4.073258 3.303456 3.919512 11.130279 2.194551 35 H 2.800208 5.292553 7.171693 9.324197 2.831204 36 H 4.064199 5.514763 6.981145 11.070515 2.769908 37 H 3.253506 6.388646 7.984478 10.137262 3.502509 38 H 3.791055 1.918969 4.050320 9.732401 1.934193 39 H 5.277274 3.548282 4.951699 11.529047 2.710643 40 H 7.586065 6.077381 5.799647 15.069932 4.730403 41 H 7.579707 5.307374 5.847979 13.991612 4.714263 42 H 6.414327 3.228223 2.153102 12.899560 4.011332 43 H 3.359212 7.329318 8.687047 7.745224 5.835010 44 H 7.101391 2.103291 2.150387 11.898667 4.960477 45 H 4.108450 8.273193 9.903720 5.634089 7.126618 46 H 2.452410 5.808230 7.969749 5.652281 4.850164 47 H 5.845863 9.678869 11.457163 3.494545 8.916798 48 H 4.846289 7.696641 9.852666 3.494775 7.247797 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876086 2.488097 0.000000 16 C 3.157611 3.104845 1.395952 3.814344 4.491182 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834033 5.829747 20 C 4.749062 4.804223 2.442711 4.686861 6.175455 21 C 4.906466 2.533748 3.624963 6.123704 5.439586 22 C 3.914446 4.586996 6.197627 4.757835 2.438891 23 C 5.074064 5.088468 2.797945 5.177825 6.532326 24 C 4.942240 5.582797 7.052457 5.333104 3.584987 25 C 5.643744 3.478775 4.235289 6.573621 6.148194 26 C 6.172395 6.711929 8.344795 6.612023 4.731269 27 C 5.224575 5.847262 7.072589 5.375640 4.124304 28 C 7.364728 7.843490 9.450375 7.687272 5.979221 29 C 6.587300 7.114812 8.343154 6.648634 5.509906 30 C 7.548363 8.024830 9.455172 7.708292 6.310055 31 C 8.922858 9.347726 10.754843 9.014312 7.720508 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797432 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829551 4.236449 3.133504 35 H 2.167193 4.189389 3.538463 1.091014 2.749590 36 H 2.172195 4.240768 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733544 3.788217 3.750411 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092092 3.427727 5.607344 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931641 6.400641 5.626442 43 H 4.948403 5.464090 7.199065 5.798121 3.498729 44 H 6.490803 4.461888 5.034042 7.289016 6.983631 45 H 6.359039 6.879032 8.609539 6.922043 4.861912 46 H 4.573176 5.258370 6.231665 4.612091 3.718023 47 H 8.303660 8.740456 10.432150 8.663696 6.875382 48 H 7.050524 7.552849 8.595006 6.975249 6.140498 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299016 6.832943 4.530032 4.985249 22 C 6.664056 7.300774 1.373746 8.017090 8.567287 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924214 7.806561 1.470229 9.274905 9.174916 25 C 4.906900 4.337292 7.253853 5.578278 5.069966 26 C 9.134333 9.162814 2.510949 10.499927 10.528423 27 C 8.129790 7.592943 2.482733 9.429866 8.963031 28 C 10.331744 10.158935 3.780363 11.689531 11.537146 29 C 9.451433 8.762198 3.762700 10.734376 10.121749 30 C 10.479809 9.985242 4.273612 11.801962 11.358469 31 C 11.825697 11.203404 5.702208 13.133295 12.566740 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139901 4.491908 3.634727 5.471531 5.748345 34 H 2.893780 4.122799 4.799491 4.169901 5.117262 35 H 4.547221 3.840708 4.099330 5.565015 4.988874 36 H 3.346744 3.011416 5.347139 4.128570 3.849932 37 H 4.530114 4.637500 4.293213 5.492591 5.581313 38 H 4.023044 2.901096 4.936319 5.077997 4.221679 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699280 4.790505 7.109225 4.386674 5.355552 43 H 7.582526 8.339966 2.220426 8.924871 9.593250 44 H 5.794313 4.888780 7.956051 6.362369 5.527990 45 H 9.254822 9.552119 2.745107 10.623685 10.892623 46 H 7.371392 6.637316 2.671093 8.625697 7.994843 47 H 11.260838 11.187171 4.655543 12.627786 12.564464 48 H 9.793143 8.846786 4.630079 11.020860 10.172438 21 22 23 24 25 21 C 0.000000 22 C 6.881895 0.000000 23 C 5.063881 8.855659 0.000000 24 C 7.827622 2.538461 9.809948 0.000000 25 C 2.090980 7.665357 5.625290 7.948202 0.000000 26 C 8.869111 3.026383 11.110370 1.403718 9.062851 27 C 7.996378 3.776910 9.773111 1.403218 7.763399 28 C 9.908395 4.409871 12.216127 2.425840 9.888814 29 C 9.132459 4.958869 11.008138 2.426748 8.707951 30 C 10.032678 5.218559 12.175434 2.803578 9.731593 31 C 11.259279 6.623475 13.446255 4.232193 10.808433 32 H 4.945082 4.212170 4.845078 5.688501 6.036409 33 H 3.200937 3.826930 6.131358 4.664278 3.871316 34 H 2.646437 4.615827 5.108659 6.064875 4.137498 35 H 6.403972 4.873251 5.722727 4.902774 6.523932 36 H 6.147268 5.781243 4.315747 6.398494 6.582056 37 H 7.005554 4.632306 5.935099 5.352401 7.591964 38 H 3.674880 5.668577 5.125126 5.630432 3.138569 39 H 4.680243 7.284714 3.372950 7.430687 4.273566 40 H 5.044403 8.517357 2.162736 9.989483 6.329231 41 H 5.767359 9.439578 2.145524 9.847002 5.532913 42 H 1.081130 6.952289 5.157149 8.219130 3.150568 43 H 7.618037 1.080610 9.826924 2.948441 8.470727 44 H 3.136696 8.482497 6.216918 8.509224 1.081487 45 H 9.018211 2.729620 11.352675 2.165551 9.438672 46 H 7.395889 4.042903 8.870601 2.147512 7.057239 47 H 10.758795 5.069038 13.205097 3.408739 10.799433 48 H 9.461260 5.900691 11.162493 3.409931 8.811488 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412601 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808406 6.143531 8.076901 7.522887 8.394713 33 H 5.737261 4.985740 6.842635 6.223846 7.057540 34 H 7.087424 6.532005 8.309343 7.839608 8.647172 35 H 6.243215 4.689240 7.183888 5.876883 7.031754 36 H 7.694180 6.366651 8.754331 7.608170 8.721869 37 H 6.515655 5.540834 7.612574 6.793003 7.738450 38 H 6.950299 5.295649 7.808282 6.372832 7.561287 39 H 8.816586 7.037925 9.704901 8.114793 9.397450 40 H 11.155672 10.252750 12.394141 11.584680 12.596351 41 H 11.226102 9.504235 12.161903 10.585120 11.875161 42 H 9.192535 8.548011 10.311978 9.739932 10.566393 43 H 2.918969 4.322939 4.254899 5.323129 5.299483 44 H 9.622532 8.174601 10.336504 8.997668 10.053759 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375644 3.252962 0.000000 34 H 10.008988 2.605514 1.778923 0.000000 35 H 8.273435 3.059628 4.266718 4.747886 0.000000 36 H 10.001512 2.495852 4.718874 4.526875 1.776025 37 H 9.047400 2.476030 4.855840 4.878030 1.774296 38 H 8.729651 4.034592 2.598105 3.460080 3.490689 39 H 10.546905 4.319927 4.529529 4.581904 3.540353 40 H 13.954418 4.494531 6.149402 4.651210 6.434443 41 H 13.020487 5.807070 6.601173 6.116758 5.550741 42 H 11.839111 4.907536 3.584443 2.546365 6.838154 43 H 6.633719 5.144526 4.666040 5.396504 5.930010 44 H 11.033634 6.968096 4.765888 5.189771 7.119256 45 H 4.581221 6.840294 5.920869 7.093337 6.713336 46 H 4.596592 5.578238 4.518540 6.038795 3.823268 47 H 2.676192 8.953785 7.720509 9.141048 8.206137 48 H 2.676154 8.052308 6.726701 8.371831 6.088250 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822069 0.000000 39 H 3.174314 4.711906 2.413977 0.000000 40 H 4.929041 6.135529 6.056552 4.951112 0.000000 41 H 4.523037 6.289802 4.769809 2.498563 4.300578 42 H 6.410180 7.181038 4.505613 5.348156 4.682231 43 H 6.816214 5.593062 6.662758 8.345198 9.357185 44 H 7.267646 8.338406 3.663386 4.659111 7.148403 45 H 8.008003 6.736616 7.464742 9.317924 11.190497 46 H 5.532219 4.920517 4.403428 6.026001 9.500984 47 H 9.741804 8.530503 8.831850 10.759914 13.294359 48 H 7.851297 7.199920 6.471390 8.093543 11.928987 41 42 43 44 45 41 H 0.000000 42 H 6.227510 0.000000 43 H 10.484700 7.616157 0.000000 44 H 5.801603 4.167719 9.289873 0.000000 45 H 11.662307 9.219323 2.255149 10.080856 0.000000 46 H 8.488838 8.010696 4.795832 7.443720 4.298394 47 H 13.211268 11.115088 4.702437 11.253919 2.452105 48 H 10.531221 10.157242 6.345183 8.983307 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743430 0.0623743 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709935422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2248. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 2612 2126. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001525 -0.000000915 2 9 -0.000000089 -0.000000416 -0.000000411 3 9 -0.000000406 0.000001965 -0.000000073 4 8 -0.000000012 0.000000714 0.000000268 5 7 0.000000702 -0.000000130 0.000001282 6 7 0.000000085 -0.000000271 -0.000000645 7 7 -0.000000133 0.000000153 0.000002081 8 7 0.000000334 0.000000264 0.000001980 9 7 0.000000198 -0.000000492 0.000000027 10 6 0.000000025 0.000000260 0.000000061 11 6 -0.000000290 -0.000000020 -0.000000889 12 6 0.000000101 -0.000000083 0.000000724 13 6 -0.000000169 0.000000686 -0.000000057 14 6 -0.000000528 0.000000688 -0.000001328 15 6 -0.000000193 -0.000000592 -0.000000797 16 6 -0.000000097 0.000000382 -0.000000216 17 6 -0.000000239 0.000001541 0.000000203 18 6 0.000000040 -0.000001038 -0.000000549 19 6 -0.000000216 0.000000771 -0.000000210 20 6 -0.000000303 0.000001987 0.000000212 21 6 0.000000956 -0.000000634 0.000001725 22 6 0.000000098 -0.000001771 -0.000001150 23 6 -0.000000284 0.000001609 -0.000000070 24 6 -0.000000065 -0.000000993 -0.000000591 25 6 0.000000883 0.000000875 0.000002543 26 6 0.000000096 -0.000001581 -0.000000707 27 6 -0.000000016 -0.000000228 -0.000000211 28 6 0.000000169 -0.000001519 -0.000000500 29 6 -0.000000070 -0.000000075 -0.000000126 30 6 0.000000086 -0.000000729 -0.000000230 31 6 -0.000000011 -0.000000698 -0.000000044 32 1 -0.000000235 -0.000000320 -0.000001029 33 1 0.000000283 -0.000000695 0.000000654 34 1 0.000000290 -0.000000828 0.000000346 35 1 -0.000000447 0.000001027 -0.000001147 36 1 -0.000000582 0.000001111 -0.000001313 37 1 -0.000000585 0.000000446 -0.000001890 38 1 0.000000071 0.000000855 0.000000841 39 1 -0.000000256 0.000001851 0.000000384 40 1 -0.000000216 0.000000463 -0.000000409 41 1 -0.000000405 0.000002609 0.000000338 42 1 0.000000500 -0.000000830 0.000001670 43 1 0.000000109 -0.000002345 -0.000001086 44 1 0.000000568 0.000000964 0.000002876 45 1 0.000000188 -0.000002204 -0.000000904 46 1 -0.000000090 0.000000300 -0.000000190 47 1 0.000000199 -0.000001995 -0.000000622 48 1 -0.000000055 0.000000490 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002876 RMS 0.000000904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000491 RMS 0.000000078 Search for a local minimum. Step number 265 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -2.00D-11 DEPred=-3.39D-11 R= 5.90D-01 Trust test= 5.90D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-9.74794027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45698 0.54302 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 -0.00000 0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 -0.00000 0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 -0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 0.00000 0.00000 -0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 0.00000 2.04864 R47 2.65178 -0.00000 -0.00000 0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 -0.00000 0.00000 0.00000 2.64959 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.480395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595303 2.560097 2 9 0 -3.572668 -1.272260 1.666712 3 9 0 -6.950206 -1.307319 -1.571074 4 8 0 -0.926174 0.488292 -1.189490 5 7 0 -2.337245 2.045231 0.855968 6 7 0 1.552298 -0.731094 0.280554 7 7 0 -2.056186 2.825217 -0.211343 8 7 0 -3.813788 3.660737 0.926663 9 7 0 8.536338 1.812207 -1.368961 10 6 0 -1.598768 -0.113589 -0.111400 11 6 0 -0.842049 -1.436831 0.230530 12 6 0 -1.565813 0.843141 1.104098 13 6 0 -3.049143 -0.441383 -0.492668 14 6 0 -0.675952 -2.318594 -1.010144 15 6 0 0.497082 -1.198521 0.876667 16 6 0 -3.964459 -0.998947 0.401759 17 6 0 -3.519976 -0.193047 -1.784363 18 6 0 2.634597 -0.650795 1.128934 19 6 0 -5.275868 -1.299032 0.071122 20 6 0 -4.827797 -0.476988 -2.166572 21 6 0 -3.386776 2.555509 1.518547 22 6 0 2.388949 -1.078349 2.411133 23 6 0 -5.685240 -1.026160 -1.225827 24 6 0 3.909276 -0.131163 0.612459 25 6 0 -2.971903 3.777371 -0.126790 26 6 0 5.071605 -0.109669 1.399196 27 6 0 3.974877 0.359409 -0.700574 28 6 0 6.261746 0.388725 0.895843 29 6 0 5.160115 0.859872 -1.215752 30 6 0 6.313200 0.878173 -0.418289 31 6 0 7.538596 1.392812 -0.942209 32 1 0 -1.464040 -1.965964 0.958896 33 1 0 -0.528804 1.131598 1.293859 34 1 0 -1.974405 0.369034 1.996212 35 1 0 -0.042106 -1.822161 -1.746422 36 1 0 -1.646867 -2.529390 -1.465645 37 1 0 -0.212387 -3.269217 -0.733919 38 1 0 -1.187107 1.430087 -1.201676 39 1 0 -2.826933 0.228614 -2.503490 40 1 0 -5.949625 -1.729869 0.802059 41 1 0 -5.179904 -0.279693 -3.172798 42 1 0 -3.793321 2.101908 2.411749 43 1 0 3.058310 -1.114284 3.258707 44 1 0 -3.024273 4.579916 -0.849834 45 1 0 5.054328 -0.489642 2.415224 46 1 0 3.078617 0.343153 -1.310257 47 1 0 7.153828 0.399551 1.512864 48 1 0 5.198815 1.237951 -2.231877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610427 4.273331 6.297522 0.000000 5 N 5.076678 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336625 8.720845 3.129018 4.813276 7 N 5.930679 4.755641 6.548141 2.773971 1.351491 8 N 7.158657 4.994024 6.384152 4.783391 2.189757 9 N 9.352238 12.859131 15.798903 9.556364 11.101325 10 C 3.861744 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673148 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916996 14 C 3.916890 4.080605 6.379936 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307640 16 C 5.231484 1.352149 3.591915 3.738332 3.481543 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261434 9.979455 4.399057 5.662356 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406452 4.111189 2.355565 4.136317 4.658346 21 C 5.961504 3.835143 6.096330 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138958 5.874708 23 C 7.499629 3.590307 1.341039 4.994356 4.997637 24 C 3.978994 7.641534 11.139099 5.197339 6.619292 25 C 7.073812 5.392248 6.615657 4.016513 2.090195 26 C 4.702538 8.726204 12.441093 6.559894 7.734969 27 C 4.976473 8.076622 11.085720 4.927063 6.716227 28 C 6.077493 10.003439 13.546879 7.484966 8.757183 29 C 6.293999 9.440132 12.307837 6.097678 7.868133 30 C 6.766618 10.329664 13.491598 7.290768 8.821335 31 C 8.191203 11.720463 14.751663 8.516551 10.059390 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272553 3.896493 7.442484 2.595914 2.072904 34 H 3.416600 2.314488 6.347777 3.355846 2.059476 35 H 4.387106 4.941330 6.929477 2.535733 5.195846 36 H 4.784284 3.885968 5.443343 3.114814 5.176260 37 H 3.821654 4.587194 7.067395 3.851740 5.940212 38 H 5.206640 4.606651 6.390865 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869986 3.462481 6.119774 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183108 6.698336 44 H 8.006797 6.393880 7.112853 4.610724 3.131517 45 H 4.433281 8.694700 12.675488 7.051009 7.968200 46 H 4.908832 7.464013 10.167074 4.009240 6.076279 47 H 6.775795 10.857087 14.537808 8.520389 9.655064 48 H 7.117699 9.921647 12.430357 6.258119 8.184051 6 7 8 9 10 6 N 0.000000 7 N 5.090232 0.000000 8 N 6.964231 2.254399 0.000000 9 N 7.613547 10.703636 12.696951 0.000000 10 C 3.234835 2.975870 4.497714 10.392811 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588740 2.428883 3.608840 10.445504 1.547208 13 C 4.674939 3.425753 4.407559 11.835113 1.535057 14 C 3.025088 5.385344 7.024930 10.102403 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317595 4.691575 12.934757 2.577534 17 C 5.502848 3.704995 4.720978 12.228994 2.548756 18 C 1.377523 5.990196 7.759632 6.865595 4.443917 19 C 6.854944 5.239806 5.241082 14.231327 3.867771 20 C 6.838027 4.733847 5.264702 13.582220 3.844791 21 C 6.060432 2.199029 1.324460 12.290274 3.602469 22 C 2.315154 6.471045 7.945850 7.773983 4.816204 23 C 7.398527 5.388164 5.486579 14.502761 4.332895 24 C 2.454675 6.708620 8.609469 5.395591 5.555433 25 C 6.400045 1.323738 1.353564 11.740718 4.126173 26 C 3.744736 7.874820 9.663822 4.833288 6.839283 27 C 2.832084 6.534009 8.614521 4.833662 5.624622 28 C 4.879700 8.737868 10.593554 3.511325 7.940689 29 C 4.217399 7.546285 9.641873 3.511309 6.917349 30 C 5.073885 8.595372 10.588080 2.592015 7.979787 31 C 6.468531 9.728607 11.726584 1.163399 9.297898 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971093 2.732558 4.162030 9.472626 2.161034 34 H 4.073254 3.303456 3.919512 11.130268 2.194551 35 H 2.800211 5.292552 7.171690 9.324205 2.831203 36 H 4.064202 5.514765 6.981144 11.070522 2.769908 37 H 3.253511 6.388646 7.984478 10.137274 3.502509 38 H 3.791049 1.918970 4.050318 9.732388 1.934193 39 H 5.277272 3.548286 4.951697 11.529044 2.710643 40 H 7.586063 6.077389 5.799652 15.069928 4.730404 41 H 7.579706 5.307381 5.847977 13.991610 4.714263 42 H 6.414322 3.228223 2.153102 12.899542 4.011330 43 H 3.359212 7.329324 8.687059 7.745221 5.835014 44 H 7.101381 2.103291 2.150387 11.898632 4.960478 45 H 4.108446 8.273243 9.903784 5.634089 7.126635 46 H 2.452414 5.808137 7.969657 5.652281 4.850135 47 H 5.845861 9.678900 11.457206 3.494545 8.916810 48 H 4.846291 7.696559 9.852577 3.494774 7.247774 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587004 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582793 7.052456 5.333106 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172393 6.711948 8.344802 6.612010 4.731268 27 C 5.224577 5.847228 7.072577 5.375662 4.124305 28 C 7.364727 7.843503 9.450380 7.687263 5.979220 29 C 6.587302 7.114779 8.343142 6.648654 5.509907 30 C 7.548364 8.024819 9.455168 7.708298 6.310055 31 C 8.922859 9.347714 10.754839 9.014319 7.720508 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766741 3.870757 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626443 43 H 4.948403 5.464098 7.199069 5.798118 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359034 6.879071 8.609552 6.922017 4.861909 46 H 4.573182 5.258310 6.231644 4.612131 3.718026 47 H 8.303658 8.740481 10.432159 8.663680 6.875380 48 H 7.050528 7.552800 8.594988 6.975280 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299013 6.832943 4.530033 4.985247 22 C 6.664058 7.300776 1.373746 8.017092 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174915 25 C 4.906907 4.337297 7.253850 5.578287 5.069972 26 C 9.134338 9.162819 2.510949 10.499931 10.528427 27 C 8.129780 7.592933 2.482733 9.429858 8.963023 28 C 10.331748 10.158939 3.780363 11.689535 11.537149 29 C 9.451423 8.762188 3.762700 10.734368 10.121741 30 C 10.479805 9.985240 4.273612 11.801959 11.358467 31 C 11.825694 11.203401 5.702207 13.133292 12.566738 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634726 5.471532 5.748345 34 H 2.893779 4.122798 4.799492 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790500 7.109227 4.386670 5.355546 43 H 7.582528 8.339969 2.220425 8.924873 9.593252 44 H 5.794320 4.888787 7.956046 6.362379 5.528000 45 H 9.254833 9.552130 2.745106 10.623694 10.892631 46 H 7.371374 6.637298 2.671093 8.625683 7.994829 47 H 11.260846 11.187179 4.655543 12.627793 12.564471 48 H 9.793127 8.846770 4.630079 11.020847 10.172426 21 22 23 24 25 21 C 0.000000 22 C 6.881906 0.000000 23 C 5.063880 8.855660 0.000000 24 C 7.827617 2.538461 9.809947 0.000000 25 C 2.090980 7.665363 5.625298 7.948192 0.000000 26 C 8.869139 3.026384 11.110374 1.403718 9.062877 27 C 7.996330 3.776908 9.773103 1.403218 7.763340 28 C 9.908415 4.409871 12.216131 2.425840 9.888830 29 C 9.132410 4.958867 11.008131 2.426748 8.707890 30 C 10.032662 5.218558 12.175432 2.803578 9.731570 31 C 11.259260 6.623474 13.446252 4.232193 10.808405 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826937 6.131359 4.664272 3.871316 34 H 2.646437 4.615835 5.108658 6.064873 4.137499 35 H 6.403970 4.873248 5.722726 4.902777 6.523931 36 H 6.147267 5.781240 4.315747 6.398495 6.582058 37 H 7.005553 4.632300 5.935099 5.352404 7.591964 38 H 3.674878 5.668582 5.125127 5.630428 3.138569 39 H 4.680240 7.284716 3.372950 7.430686 4.273569 40 H 5.044404 8.517359 2.162736 9.989481 6.329239 41 H 5.767356 9.439580 2.145524 9.847001 5.532919 42 H 1.081130 6.952301 5.157143 8.219127 3.150568 43 H 7.618049 1.080610 9.826926 2.948440 8.470735 44 H 3.136696 8.482502 6.216929 8.509211 1.081487 45 H 9.018271 2.729622 11.352683 2.165551 9.438730 46 H 7.395807 4.042901 8.870588 2.147512 7.057141 47 H 10.758835 5.069039 13.205103 3.408739 10.799471 48 H 9.461184 5.900689 11.162481 3.409931 8.811395 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143535 8.076900 7.522891 8.394714 33 H 5.737284 4.985698 6.842649 6.223808 7.057528 34 H 7.087443 6.531976 8.309355 7.839580 8.647163 35 H 6.243202 4.689264 7.183880 5.876905 7.031760 36 H 7.694168 6.366671 8.754323 7.608190 8.721875 37 H 6.515634 5.540867 7.612559 6.793034 7.738459 38 H 6.950314 5.295615 7.808292 6.372799 7.561277 39 H 8.816592 7.037914 9.704905 8.114783 9.397448 40 H 11.155676 10.252742 12.394144 11.584672 12.596348 41 H 11.226106 9.504228 12.161906 10.585113 11.875159 42 H 9.192565 8.547968 10.311999 9.739889 10.566381 43 H 2.918971 4.322936 4.254899 5.323126 5.299480 44 H 9.622556 8.174538 10.336519 8.997601 10.053733 45 H 1.084893 3.405041 2.130236 3.875097 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375630 3.252962 0.000000 34 H 10.008978 2.605515 1.778923 0.000000 35 H 8.273443 3.059628 4.266718 4.747886 0.000000 36 H 10.001519 2.495852 4.718873 4.526875 1.776025 37 H 9.047410 2.476030 4.855839 4.878031 1.774296 38 H 8.729639 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319927 4.529530 4.581903 3.540352 40 H 13.954415 4.494531 6.149403 4.651210 6.434442 41 H 13.020485 5.807069 6.601174 6.116758 5.550741 42 H 11.839096 4.907537 3.584445 2.546366 6.838152 43 H 6.633716 5.144526 4.666048 5.396513 5.930008 44 H 11.033602 6.968098 4.765888 5.189772 7.119255 45 H 4.581221 6.840288 5.920916 7.093376 6.713311 46 H 4.596591 5.578245 4.518468 6.038745 3.823315 47 H 2.676191 8.953781 7.720538 9.141073 8.206121 48 H 2.676153 8.052313 6.726645 8.371789 6.088285 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929041 6.135529 6.056554 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410178 7.181037 4.505612 5.348150 4.682228 43 H 6.816210 5.593055 6.662763 8.345201 9.357187 44 H 7.267648 8.338407 3.663386 4.659115 7.148414 45 H 8.007979 6.736573 7.464773 9.317935 11.190506 46 H 5.532255 4.920578 4.403365 6.025982 9.500971 47 H 9.741789 8.530476 8.831871 10.759922 13.294365 48 H 7.851327 7.199969 6.471339 8.093527 11.928975 41 42 43 44 45 41 H 0.000000 42 H 6.227503 0.000000 43 H 10.484702 7.616172 0.000000 44 H 5.801613 4.167719 9.289879 0.000000 45 H 11.662314 9.219384 2.255156 10.080914 0.000000 46 H 8.488826 8.010623 4.795828 7.443617 4.298394 47 H 13.211274 11.115129 4.702439 11.253957 2.452105 48 H 10.531210 10.157174 6.345178 8.983204 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710332744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2775. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3405 1520. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2775. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3567 846. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000005 -0.000001579 -0.000001056 2 9 -0.000000042 -0.000000398 -0.000000402 3 9 -0.000000401 0.000001973 -0.000000071 4 8 -0.000000085 0.000000816 0.000000331 5 7 0.000000273 -0.000000039 0.000001394 6 7 -0.000000156 -0.000000419 -0.000000649 7 7 0.000000457 0.000000456 0.000001691 8 7 0.000000608 -0.000000035 0.000002571 9 7 0.000000111 -0.000000551 0.000000059 10 6 -0.000000077 0.000000309 0.000000043 11 6 -0.000000220 -0.000000002 -0.000000800 12 6 0.000000265 -0.000000431 0.000000574 13 6 -0.000000144 0.000000759 -0.000000005 14 6 -0.000000483 0.000000684 -0.000001319 15 6 -0.000000058 -0.000000561 -0.000000816 16 6 -0.000000109 0.000000404 -0.000000246 17 6 -0.000000203 0.000001564 0.000000251 18 6 -0.000000035 -0.000001049 -0.000000763 19 6 -0.000000208 0.000000774 -0.000000227 20 6 -0.000000318 0.000001992 0.000000166 21 6 0.000000521 -0.000000329 0.000001779 22 6 0.000000065 -0.000001766 -0.000000878 23 6 -0.000000315 0.000001574 -0.000000027 24 6 0.000000071 -0.000000947 -0.000000542 25 6 0.000000642 0.000000495 0.000002348 26 6 0.000000136 -0.000001573 -0.000000660 27 6 -0.000000033 -0.000000215 -0.000000314 28 6 0.000000132 -0.000001461 -0.000000550 29 6 0.000000051 -0.000000107 -0.000000110 30 6 0.000000090 -0.000000732 -0.000000255 31 6 0.000000034 -0.000000657 -0.000000047 32 1 -0.000000212 -0.000000318 -0.000001030 33 1 0.000000292 -0.000000647 0.000000640 34 1 0.000000257 -0.000000822 0.000000348 35 1 -0.000000493 0.000000997 -0.000001091 36 1 -0.000000559 0.000001092 -0.000001327 37 1 -0.000000604 0.000000453 -0.000001907 38 1 0.000000077 0.000000873 0.000000881 39 1 -0.000000255 0.000001867 0.000000366 40 1 -0.000000202 0.000000466 -0.000000416 41 1 -0.000000405 0.000002615 0.000000323 42 1 0.000000587 -0.000000761 0.000001493 43 1 0.000000167 -0.000002332 -0.000001015 44 1 0.000000598 0.000000978 0.000002854 45 1 0.000000159 -0.000002156 -0.000000883 46 1 -0.000000114 0.000000261 -0.000000201 47 1 0.000000199 -0.000001968 -0.000000600 48 1 -0.000000068 0.000000454 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002854 RMS 0.000000895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000021 Search for a local minimum. Step number 266 out of a maximum of 288 All quantities 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= 3.18D-12 DEPred=-3.48D-11 R=-9.15D-02 Trust test=-9.15D-02 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-5.67597391D-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= 1.33518508D-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 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 -0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 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0.00979 -0.00000 0.00000 -0.00000 -0.00000 0.00979 D103 0.00347 0.00000 0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 0.00000 -0.00000 -0.00000 -3.13266 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14085 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 0.00000 0.00000 3.13437 D112 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00086 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.491103D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595298 2.560094 2 9 0 -3.572668 -1.272266 1.666707 3 9 0 -6.950204 -1.307317 -1.571081 4 8 0 -0.926175 0.488300 -1.189485 5 7 0 -2.337251 2.045228 0.855978 6 7 0 1.552299 -0.731094 0.280551 7 7 0 -2.056194 2.825219 -0.211330 8 7 0 -3.813796 3.660731 0.926681 9 7 0 8.536345 1.812190 -1.368967 10 6 0 -1.598769 -0.113586 -0.111399 11 6 0 -0.842048 -1.436828 0.230526 12 6 0 -1.565815 0.843139 1.104102 13 6 0 -3.049142 -0.441380 -0.492669 14 6 0 -0.675950 -2.318587 -1.010152 15 6 0 0.497082 -1.198519 0.876663 16 6 0 -3.964458 -0.998949 0.401756 17 6 0 -3.519976 -0.193039 -1.784363 18 6 0 2.634597 -0.650792 1.128933 19 6 0 -5.275867 -1.299034 0.071116 20 6 0 -4.827796 -0.476981 -2.166574 21 6 0 -3.386781 2.555502 1.518560 22 6 0 2.388948 -1.078344 2.411132 23 6 0 -5.685239 -1.026157 -1.225832 24 6 0 3.909278 -0.131163 0.612458 25 6 0 -2.971913 3.777370 -0.126773 26 6 0 5.071598 -0.109637 1.399206 27 6 0 3.974889 0.359373 -0.700589 28 6 0 6.261740 0.388753 0.895852 29 6 0 5.160128 0.859832 -1.215768 30 6 0 6.313204 0.878164 -0.418293 31 6 0 7.538601 1.392799 -0.942214 32 1 0 -1.464038 -1.965965 0.958890 33 1 0 -0.528808 1.131598 1.293865 34 1 0 -1.974407 0.369027 1.996215 35 1 0 -0.042104 -1.822150 -1.746428 36 1 0 -1.646864 -2.529382 -1.465654 37 1 0 -0.212384 -3.269210 -0.733930 38 1 0 -1.187110 1.430095 -1.201668 39 1 0 -2.826933 0.228625 -2.503488 40 1 0 -5.949623 -1.729875 0.802051 41 1 0 -5.179903 -0.279682 -3.172799 42 1 0 -3.793324 2.101897 2.411761 43 1 0 3.058308 -1.114280 3.258707 44 1 0 -3.024285 4.579918 -0.849814 45 1 0 5.054312 -0.489579 2.415246 46 1 0 3.078636 0.343093 -1.310280 47 1 0 7.153815 0.399605 1.512883 48 1 0 5.198836 1.237883 -2.231903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439092 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610423 4.273331 6.297522 0.000000 5 N 5.076671 3.631708 6.197541 2.932419 0.000000 6 N 2.562273 5.336627 8.720845 3.129020 4.813281 7 N 5.930673 4.755639 6.548138 2.773971 1.351491 8 N 7.158649 4.994021 6.384150 4.783391 2.189757 9 N 9.352238 12.859136 15.798904 9.556368 11.101341 10 C 3.861740 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673142 2.969667 6.385352 2.407404 1.449722 13 C 5.018739 2.372205 4.138974 2.420093 2.916995 14 C 3.916893 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231482 1.352149 3.591915 3.738331 3.481542 17 C 6.260151 3.616268 3.612973 2.746981 3.657879 18 C 2.537917 6.261435 9.979455 4.399056 5.662358 19 C 6.538938 2.333992 2.345268 4.868624 4.520571 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961496 3.835142 6.096330 4.202549 1.341979 22 C 1.712090 6.011042 10.155304 5.138955 5.874704 23 C 7.499628 3.590308 1.341039 4.994356 4.997636 24 C 3.978994 7.641536 11.139100 5.197340 6.619298 25 C 7.073805 5.392245 6.615653 4.016513 2.090194 26 C 4.702538 8.726201 12.441092 6.559888 7.734958 27 C 4.976474 8.076629 11.085724 4.927075 6.716257 28 C 6.077493 10.003438 13.546877 7.484963 8.757176 29 C 6.294000 9.440139 12.307840 6.097689 7.868163 30 C 6.766619 10.329668 13.491599 7.290771 8.821348 31 C 8.191203 11.720467 14.751664 8.516555 10.059404 32 H 2.768309 2.329923 6.077219 3.305788 4.106429 33 H 3.272546 3.896493 7.442483 2.595913 2.072904 34 H 3.416593 2.314489 6.347778 3.355846 2.059476 35 H 4.387108 4.941330 6.929477 2.535734 5.195847 36 H 4.784287 3.885968 5.443342 3.114815 5.176260 37 H 3.821660 4.587194 7.067395 3.851741 5.940212 38 H 5.206636 4.606650 6.390865 0.977350 2.436211 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940888 2.570400 2.609880 5.841366 5.225279 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869977 3.462481 6.119776 4.877829 2.131624 43 H 2.446470 6.821236 11.114605 6.183105 6.698332 44 H 8.006790 6.393877 7.112848 4.610725 3.131517 45 H 4.433281 8.694694 12.675485 7.050998 7.968172 46 H 4.908833 7.464025 10.167079 4.009263 6.076328 47 H 6.775795 10.857083 14.537806 8.520382 9.655047 48 H 7.117699 9.921658 12.430363 6.258136 8.184096 6 7 8 9 10 6 N 0.000000 7 N 5.090238 0.000000 8 N 6.964237 2.254399 0.000000 9 N 7.613546 10.703654 12.696971 0.000000 10 C 3.234837 2.975869 4.497714 10.392815 0.000000 11 C 2.496690 4.453586 5.941467 10.053295 1.562213 12 C 3.588744 2.428883 3.608839 10.445514 1.547208 13 C 4.674941 3.425750 4.407558 11.835117 1.535057 14 C 3.025086 5.385344 7.024930 10.102397 2.553699 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524586 4.317592 4.691574 12.934761 2.577534 17 C 5.502849 3.704992 4.720978 12.228996 2.548756 18 C 1.377523 5.990199 7.759634 6.865595 4.443918 19 C 6.854945 5.239803 5.241079 14.231330 3.867771 20 C 6.838027 4.733844 5.264701 13.582221 3.844791 21 C 6.060437 2.199030 1.324460 12.290291 3.602469 22 C 2.315154 6.471042 7.945845 7.773984 4.816202 23 C 7.398527 5.388161 5.486577 14.502763 4.332895 24 C 2.454675 6.708627 8.609476 5.395591 5.555435 25 C 6.400051 1.323738 1.353564 11.740740 4.126172 26 C 3.744737 7.874809 9.663808 4.833288 6.839279 27 C 2.832083 6.534043 8.614556 4.833662 5.624633 28 C 4.879701 8.737862 10.593546 3.511325 7.940686 29 C 4.217398 7.546320 9.641910 3.511309 6.917359 30 C 5.073885 8.595387 10.588096 2.592014 7.979791 31 C 6.468531 9.728623 11.726603 1.163399 9.297902 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971099 2.732558 4.162030 9.472638 2.161034 34 H 4.073257 3.303456 3.919512 11.130277 2.194551 35 H 2.800209 5.292553 7.171691 9.324199 2.831203 36 H 4.064200 5.514765 6.981143 11.070517 2.769908 37 H 3.253507 6.388646 7.984477 10.137265 3.502509 38 H 3.791052 1.918970 4.050319 9.732397 1.934193 39 H 5.277273 3.548284 4.951697 11.529046 2.710643 40 H 7.586064 6.077385 5.799649 15.069931 4.730404 41 H 7.579706 5.307378 5.847977 13.991611 4.714263 42 H 6.414326 3.228223 2.153102 12.899557 4.011331 43 H 3.359212 7.329321 8.687054 7.745222 5.835012 44 H 7.101387 2.103291 2.150387 11.898656 4.960478 45 H 4.108448 8.273215 9.903749 5.634089 7.126626 46 H 2.452412 5.808194 7.969714 5.652281 4.850153 47 H 5.845862 9.678884 11.457185 3.494545 8.916804 48 H 4.846290 7.696610 9.852633 3.494774 7.247788 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814344 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834032 5.829748 20 C 4.749062 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587000 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582797 7.052457 5.333104 3.584987 25 C 5.643744 3.478775 4.235292 6.573621 6.148193 26 C 6.172395 6.711938 8.344799 6.612017 4.731269 27 C 5.224576 5.847250 7.072584 5.375648 4.124304 28 C 7.364727 7.843497 9.450378 7.687267 5.979220 29 C 6.587301 7.114801 8.343150 6.648641 5.509907 30 C 7.548363 8.024828 9.455171 7.708293 6.310055 31 C 8.922858 9.347724 10.754842 9.014314 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829551 4.236449 3.133505 35 H 2.167193 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607343 6.468997 41 H 5.633702 5.710888 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931638 6.400640 5.626443 43 H 4.948403 5.464095 7.199067 5.798120 3.498729 44 H 6.490804 4.461888 5.034045 7.289017 6.983630 45 H 6.359037 6.879050 8.609545 6.922032 4.861911 46 H 4.573179 5.258347 6.231657 4.612106 3.718024 47 H 8.303659 8.740468 10.432154 8.663688 6.875381 48 H 7.050526 7.552831 8.594999 6.975261 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770289 4.299014 6.832945 4.530032 4.985247 22 C 6.664058 7.300775 1.373746 8.017092 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806561 1.470228 9.274905 9.174916 25 C 4.906904 4.337294 7.253852 5.578283 5.069969 26 C 9.134336 9.162816 2.510949 10.499929 10.528425 27 C 8.129787 7.592938 2.482733 9.429863 8.963027 28 C 10.331746 10.158937 3.780363 11.689533 11.537147 29 C 9.451430 8.762194 3.762700 10.734373 10.121746 30 C 10.479808 9.985241 4.273612 11.801961 11.358468 31 C 11.825697 11.203402 5.702208 13.133294 12.566739 32 H 2.738178 3.859480 4.307831 3.970262 4.827056 33 H 4.139901 4.491908 3.634728 5.471532 5.748345 34 H 2.893780 4.122799 4.799493 4.169901 5.117262 35 H 4.547220 3.840707 4.099330 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023045 2.901096 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790502 7.109228 4.386671 5.355548 43 H 7.582528 8.339968 2.220426 8.924873 9.593251 44 H 5.794317 4.888784 7.956050 6.362375 5.527996 45 H 9.254827 9.552124 2.745107 10.623689 10.892626 46 H 7.371385 6.637308 2.671093 8.625691 7.994837 47 H 11.260842 11.187175 4.655543 12.627790 12.564467 48 H 9.793137 8.846780 4.630079 11.020855 10.172433 21 22 23 24 25 21 C 0.000000 22 C 6.881901 0.000000 23 C 5.063880 8.855660 0.000000 24 C 7.827622 2.538461 9.809948 0.000000 25 C 2.090980 7.665360 5.625294 7.948200 0.000000 26 C 8.869125 3.026384 11.110372 1.403718 9.062864 27 C 7.996361 3.776909 9.773108 1.403218 7.763377 28 C 9.908407 4.409871 12.216129 2.425840 9.888823 29 C 9.132442 4.958868 11.008135 2.426748 8.707929 30 C 10.032675 5.218559 12.175434 2.803578 9.731586 31 C 11.259275 6.623474 13.446254 4.232193 10.808424 32 H 4.945082 4.212170 4.845078 5.688501 6.036410 33 H 3.200938 3.826934 6.131359 4.664277 3.871316 34 H 2.646437 4.615832 5.108659 6.064876 4.137499 35 H 6.403971 4.873249 5.722726 4.902775 6.523931 36 H 6.147267 5.781242 4.315746 6.398494 6.582057 37 H 7.005553 4.632303 5.935098 5.352401 7.591964 38 H 3.674879 5.668578 5.125127 5.630431 3.138569 39 H 4.680241 7.284715 3.372950 7.430687 4.273568 40 H 5.044403 8.517359 2.162736 9.989483 6.329235 41 H 5.767357 9.439578 2.145524 9.847001 5.532916 42 H 1.081130 6.952296 5.157145 8.219132 3.150568 43 H 7.618044 1.080610 9.826926 2.948441 8.470731 44 H 3.136696 8.482499 6.216924 8.509220 1.081487 45 H 9.018239 2.729621 11.352679 2.165551 9.438697 46 H 7.395858 4.042902 8.870596 2.147512 7.057201 47 H 10.758815 5.069038 13.205100 3.408739 10.799451 48 H 9.461232 5.900691 11.162488 3.409931 8.811453 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076901 7.522888 8.394713 33 H 5.737273 4.985725 6.842643 6.223834 7.057538 34 H 7.087434 6.531995 8.309350 7.839599 8.647171 35 H 6.243209 4.689249 7.183884 5.876891 7.031755 36 H 7.694174 6.366658 8.754327 7.608177 8.721871 37 H 6.515645 5.540846 7.612566 6.793014 7.738451 38 H 6.950305 5.295636 7.808287 6.372820 7.561284 39 H 8.816588 7.037920 9.704902 8.114788 9.397449 40 H 11.155675 10.252747 12.394143 11.584678 12.596351 41 H 11.226104 9.504232 12.161904 10.585117 11.875160 42 H 9.192551 8.547996 10.311991 9.739918 10.566392 43 H 2.918970 4.322938 4.254899 5.323128 5.299482 44 H 9.622543 8.174577 10.336512 8.997643 10.053751 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375641 3.252962 0.000000 34 H 10.008986 2.605515 1.778923 0.000000 35 H 8.273437 3.059628 4.266718 4.747886 0.000000 36 H 10.001514 2.495852 4.718874 4.526875 1.776025 37 H 9.047402 2.476030 4.855840 4.878031 1.774296 38 H 8.729648 4.034592 2.598106 3.460081 3.490688 39 H 10.546904 4.319927 4.529529 4.581903 3.540352 40 H 13.954418 4.494531 6.149403 4.651211 6.434442 41 H 13.020486 5.807070 6.601173 6.116758 5.550740 42 H 11.839109 4.907536 3.584444 2.546365 6.838152 43 H 6.633718 5.144526 4.666044 5.396509 5.930009 44 H 11.033623 6.968097 4.765888 5.189771 7.119255 45 H 4.581221 6.840291 5.920890 7.093355 6.713325 46 H 4.596591 5.578241 4.518513 6.038776 3.823286 47 H 2.676191 8.953783 7.720523 9.141061 8.206130 48 H 2.676153 8.052310 6.726681 8.371816 6.088263 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929040 6.135529 6.056554 4.951112 0.000000 41 H 4.523036 6.289802 4.769810 2.498563 4.300578 42 H 6.410178 7.181037 4.505612 5.348152 4.682229 43 H 6.816212 5.593058 6.662760 8.345199 9.357187 44 H 7.267648 8.338407 3.663386 4.659113 7.148409 45 H 8.007993 6.736597 7.464755 9.317929 11.190502 46 H 5.532233 4.920540 4.403403 6.025993 9.500979 47 H 9.741797 8.530490 8.831859 10.759917 13.294363 48 H 7.851308 7.199938 6.471370 8.093536 11.928982 41 42 43 44 45 41 H 0.000000 42 H 6.227506 0.000000 43 H 10.484701 7.616166 0.000000 44 H 5.801608 4.167719 9.289875 0.000000 45 H 11.662310 9.219351 2.255152 10.080881 0.000000 46 H 8.488833 8.010669 4.795831 7.443680 4.298394 47 H 13.211270 11.115109 4.702438 11.253937 2.452105 48 H 10.531216 10.157218 6.345181 8.983268 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709396598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 985. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3400 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1406. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2409 669. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000012 -0.000001559 -0.000001017 2 9 -0.000000054 -0.000000403 -0.000000409 3 9 -0.000000383 0.000001974 -0.000000065 4 8 -0.000000047 0.000000799 0.000000285 5 7 0.000000599 -0.000000206 0.000001286 6 7 -0.000000009 -0.000000350 -0.000000641 7 7 0.000000173 0.000000340 0.000001937 8 7 0.000000568 0.000000224 0.000002178 9 7 0.000000167 -0.000000515 0.000000037 10 6 -0.000000002 0.000000302 0.000000056 11 6 -0.000000229 -0.000000010 -0.000000819 12 6 0.000000166 -0.000000258 0.000000633 13 6 -0.000000137 0.000000735 -0.000000005 14 6 -0.000000499 0.000000684 -0.000001314 15 6 -0.000000180 -0.000000600 -0.000000789 16 6 -0.000000138 0.000000371 -0.000000178 17 6 -0.000000266 0.000001556 0.000000164 18 6 0.000000044 -0.000001049 -0.000000626 19 6 -0.000000218 0.000000777 -0.000000239 20 6 -0.000000322 0.000001982 0.000000200 21 6 0.000000699 -0.000000433 0.000001711 22 6 0.000000089 -0.000001744 -0.000001046 23 6 -0.000000292 0.000001598 -0.000000063 24 6 -0.000000043 -0.000000975 -0.000000585 25 6 0.000000599 0.000000664 0.000002498 26 6 0.000000111 -0.000001588 -0.000000679 27 6 -0.000000028 -0.000000217 -0.000000253 28 6 0.000000163 -0.000001493 -0.000000517 29 6 -0.000000045 -0.000000098 -0.000000117 30 6 0.000000098 -0.000000730 -0.000000239 31 6 0.000000029 -0.000000669 -0.000000052 32 1 -0.000000228 -0.000000320 -0.000001028 33 1 0.000000295 -0.000000674 0.000000641 34 1 0.000000264 -0.000000839 0.000000362 35 1 -0.000000472 0.000001013 -0.000001118 36 1 -0.000000579 0.000001096 -0.000001329 37 1 -0.000000597 0.000000449 -0.000001900 38 1 0.000000073 0.000000857 0.000000866 39 1 -0.000000247 0.000001864 0.000000372 40 1 -0.000000204 0.000000466 -0.000000411 41 1 -0.000000398 0.000002611 0.000000340 42 1 0.000000525 -0.000000823 0.000001624 43 1 0.000000137 -0.000002335 -0.000001051 44 1 0.000000592 0.000000933 0.000002896 45 1 0.000000173 -0.000002184 -0.000000886 46 1 -0.000000097 0.000000285 -0.000000191 47 1 0.000000200 -0.000001987 -0.000000608 48 1 -0.000000065 0.000000479 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002896 RMS 0.000000898 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 0.000000038 Search for a local minimum. Step number 267 out of a maximum of 288 All quantities 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= -2.36D-11 DEPred=-3.49D-12 R= 6.77D+00 Trust test= 6.77D+00 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-2.19439051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 -0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00001 -0.00001 3.13417 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98617 0.00000 0.00000 -0.00000 -0.00000 -0.98617 D11 1.10084 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.272097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595305 2.560100 2 9 0 -3.572669 -1.272255 1.666716 3 9 0 -6.950207 -1.307323 -1.571070 4 8 0 -0.926174 0.488285 -1.189492 5 7 0 -2.337242 2.045234 0.855961 6 7 0 1.552296 -0.731093 0.280557 7 7 0 -2.056180 2.825217 -0.211352 8 7 0 -3.813783 3.660742 0.926646 9 7 0 8.536332 1.812219 -1.368958 10 6 0 -1.598768 -0.113591 -0.111400 11 6 0 -0.842050 -1.436832 0.230535 12 6 0 -1.565812 0.843144 1.104094 13 6 0 -3.049143 -0.441385 -0.492666 14 6 0 -0.675954 -2.318600 -1.010137 15 6 0 0.497081 -1.198521 0.876670 16 6 0 -3.964459 -0.998945 0.401762 17 6 0 -3.519976 -0.193053 -1.784362 18 6 0 2.634597 -0.650796 1.128936 19 6 0 -5.275869 -1.299031 0.071125 20 6 0 -4.827797 -0.476995 -2.166571 21 6 0 -3.386774 2.555515 1.518535 22 6 0 2.388950 -1.078352 2.411134 23 6 0 -5.685240 -1.026163 -1.225824 24 6 0 3.909275 -0.131163 0.612461 25 6 0 -2.971895 3.777372 -0.126804 26 6 0 5.071612 -0.109699 1.399186 27 6 0 3.974867 0.359440 -0.700561 28 6 0 6.261752 0.388699 0.895834 29 6 0 5.160103 0.859908 -1.215739 30 6 0 6.313196 0.878179 -0.418287 31 6 0 7.538591 1.392822 -0.942206 32 1 0 -1.464042 -1.965963 0.958903 33 1 0 -0.528803 1.131599 1.293856 34 1 0 -1.974406 0.369040 1.996210 35 1 0 -0.042108 -1.822169 -1.746416 36 1 0 -1.646869 -2.529397 -1.465637 37 1 0 -0.212389 -3.269221 -0.733908 38 1 0 -1.187105 1.430081 -1.201682 39 1 0 -2.826933 0.228604 -2.503491 40 1 0 -5.949626 -1.729865 0.802065 41 1 0 -5.179904 -0.279703 -3.172797 42 1 0 -3.793322 2.101917 2.411737 43 1 0 3.058312 -1.114287 3.258708 44 1 0 -3.024262 4.579916 -0.849850 45 1 0 5.054342 -0.489700 2.415204 46 1 0 3.078601 0.343207 -1.310235 47 1 0 7.153841 0.399501 1.512846 48 1 0 5.198797 1.238012 -2.231854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610429 4.273331 6.297522 0.000000 5 N 5.076684 3.631712 6.197544 2.932419 0.000000 6 N 2.562273 5.336624 8.720844 3.129016 4.813272 7 N 5.930684 4.755644 6.548146 2.773972 1.351490 8 N 7.158665 4.994026 6.384153 4.783390 2.189758 9 N 9.352237 12.859129 15.798901 9.556360 11.101314 10 C 3.861746 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673154 2.969669 6.385352 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916997 14 C 3.916887 4.080605 6.379936 2.823717 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481545 17 C 6.260154 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261435 9.979455 4.399057 5.662356 19 C 6.538941 2.333991 2.345268 4.868624 4.520575 20 C 7.406454 4.111189 2.355565 4.136317 4.658347 21 C 5.961512 3.835145 6.096329 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138960 5.874712 23 C 7.499630 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641534 11.139098 5.197337 6.619288 25 C 7.073818 5.392251 6.615663 4.016513 2.090195 26 C 4.702538 8.726208 12.441095 6.559899 7.734982 27 C 4.976473 8.076616 11.085717 4.927053 6.716202 28 C 6.077493 10.003442 13.546880 7.484970 8.757191 29 C 6.293999 9.440126 12.307833 6.097669 7.868108 30 C 6.766618 10.329663 13.491597 7.290765 8.821327 31 C 8.191202 11.720461 14.751661 8.516547 10.059380 32 H 2.768308 2.329923 6.077218 3.305787 4.106430 33 H 3.272559 3.896493 7.442484 2.595915 2.072904 34 H 3.416607 2.314489 6.347777 3.355846 2.059477 35 H 4.387104 4.941330 6.929477 2.535732 5.195846 36 H 4.784282 3.885968 5.443342 3.114813 5.176260 37 H 3.821649 4.587195 7.067395 3.851739 5.940212 38 H 5.206644 4.606652 6.390866 0.977350 2.436210 39 H 6.469806 4.494366 4.497763 2.325277 3.850435 40 H 6.940890 2.570399 2.609880 5.841366 5.225284 41 H 8.361934 5.195118 2.599135 4.755788 5.451325 42 H 5.869995 3.462481 6.119770 4.877827 2.131624 43 H 2.446470 6.821239 11.114607 6.183110 6.698341 44 H 8.006802 6.393884 7.112860 4.610724 3.131518 45 H 4.433281 8.694708 12.675492 7.051018 7.968227 46 H 4.908832 7.464003 10.167068 4.009220 6.076237 47 H 6.775795 10.857093 14.537811 8.520396 9.655081 48 H 7.117698 9.921638 12.430352 6.258105 8.184014 6 7 8 9 10 6 N 0.000000 7 N 5.090227 0.000000 8 N 6.964227 2.254399 0.000000 9 N 7.613547 10.703622 12.696936 0.000000 10 C 3.234833 2.975871 4.497713 10.392808 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562212 12 C 3.588737 2.428883 3.608840 10.445497 1.547209 13 C 4.674938 3.425756 4.407559 11.835111 1.535057 14 C 3.025090 5.385344 7.024930 10.102407 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524584 4.317598 4.691577 12.934755 2.577534 17 C 5.502847 3.704998 4.720977 12.228992 2.548756 18 C 1.377523 5.990193 7.759632 6.865595 4.443917 19 C 6.854944 5.239810 5.241083 14.231325 3.867771 20 C 6.838026 4.733851 5.264701 13.582218 3.844791 21 C 6.060428 2.199029 1.324461 12.290263 3.602469 22 C 2.315154 6.471048 7.945856 7.773982 4.816206 23 C 7.398526 5.388168 5.486579 14.502759 4.332896 24 C 2.454675 6.708614 8.609465 5.395591 5.555432 25 C 6.400040 1.323738 1.353564 11.740701 4.126174 26 C 3.744735 7.874832 9.663838 4.833288 6.839287 27 C 2.832085 6.533980 8.614492 4.833662 5.624613 28 C 4.879700 8.737875 10.593565 3.511325 7.940692 29 C 4.217400 7.546255 9.641843 3.511309 6.917341 30 C 5.073885 8.595361 10.588070 2.592014 7.979785 31 C 6.468531 9.728593 11.726572 1.163399 9.297895 32 H 3.329166 4.967446 6.097715 10.940798 2.143590 33 H 2.971089 2.732557 4.162031 9.472618 2.161034 34 H 4.073252 3.303456 3.919513 11.130262 2.194551 35 H 2.800213 5.292552 7.171689 9.324209 2.831203 36 H 4.064203 5.514767 6.981143 11.070526 2.769908 37 H 3.253514 6.388646 7.984477 10.137280 3.502508 38 H 3.791045 1.918970 4.050317 9.732381 1.934193 39 H 5.277271 3.548289 4.951695 11.529041 2.710643 40 H 7.586063 6.077393 5.799654 15.069926 4.730404 41 H 7.579705 5.307385 5.847976 13.991608 4.714263 42 H 6.414320 3.228223 2.153102 12.899533 4.011329 43 H 3.359212 7.329327 8.687066 7.745219 5.835017 44 H 7.101375 2.103291 2.150387 11.898612 4.960479 45 H 4.108444 8.273270 9.903819 5.634089 7.126645 46 H 2.452417 5.808088 7.969607 5.652281 4.850118 47 H 5.845860 9.678917 11.457229 3.494545 8.916816 48 H 4.846293 7.696514 9.852530 3.494774 7.247761 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911296 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922276 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439587 22 C 3.914446 4.587008 6.197632 4.757830 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582791 7.052455 5.333107 3.584987 25 C 5.643745 3.478775 4.235296 6.573621 6.148192 26 C 6.172392 6.711958 8.344805 6.612003 4.731267 27 C 5.224579 5.847210 7.072570 5.375673 4.124305 28 C 7.364726 7.843509 9.450382 7.687259 5.979219 29 C 6.587304 7.114762 8.343136 6.648665 5.509908 30 C 7.548364 8.024814 9.455166 7.708301 6.310055 31 C 8.922859 9.347708 10.754836 9.014323 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151375 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931634 6.400639 5.626444 43 H 4.948404 5.464103 7.199070 5.798116 3.498729 44 H 6.490804 4.461888 5.034051 7.289017 6.983628 45 H 6.359032 6.879093 8.609560 6.922003 4.861908 46 H 4.573184 5.258278 6.231632 4.612153 3.718027 47 H 8.303657 8.740494 10.432164 8.663671 6.875380 48 H 7.050530 7.552774 8.594978 6.975297 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770290 4.299011 6.832944 4.530033 4.985245 22 C 6.664060 7.300778 1.373746 8.017094 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806559 1.470228 9.274903 9.174914 25 C 4.906911 4.337300 7.253847 5.578291 5.069976 26 C 9.134342 9.162822 2.510949 10.499934 10.528430 27 C 8.129774 7.592927 2.482733 9.429853 8.963018 28 C 10.331750 10.158941 3.780362 11.689536 11.537151 29 C 9.451418 8.762182 3.762700 10.734363 10.121737 30 C 10.479804 9.985238 4.273612 11.801957 11.358465 31 C 11.825691 11.203398 5.702207 13.133290 12.566736 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748346 34 H 2.893780 4.122798 4.799493 4.169900 5.117261 35 H 4.547220 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023046 2.901098 4.936317 5.078000 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699274 4.790496 7.109229 4.386667 5.355541 43 H 7.582530 8.339971 2.220425 8.924875 9.593254 44 H 5.794325 4.888791 7.956043 6.362385 5.528005 45 H 9.254840 9.552136 2.745106 10.623699 10.892635 46 H 7.371364 6.637287 2.671093 8.625675 7.994822 47 H 11.260851 11.187183 4.655543 12.627797 12.564474 48 H 9.793119 8.846762 4.630079 11.020840 10.172418 21 22 23 24 25 21 C 0.000000 22 C 6.881912 0.000000 23 C 5.063879 8.855662 0.000000 24 C 7.827614 2.538461 9.809946 0.000000 25 C 2.090980 7.665367 5.625303 7.948186 0.000000 26 C 8.869154 3.026384 11.110376 1.403718 9.062890 27 C 7.996304 3.776907 9.773099 1.403218 7.763308 28 C 9.908425 4.409872 12.216132 2.425840 9.888838 29 C 9.132385 4.958866 11.008126 2.426748 8.707857 30 C 10.032654 5.218558 12.175431 2.803577 9.731557 31 C 11.259249 6.623473 13.446250 4.232192 10.808389 32 H 4.945083 4.212170 4.845077 5.688501 6.036412 33 H 3.200939 3.826941 6.131360 4.664269 3.871316 34 H 2.646437 4.615840 5.108658 6.064871 4.137499 35 H 6.403969 4.873246 5.722726 4.902778 6.523930 36 H 6.147266 5.781238 4.315746 6.398496 6.582059 37 H 7.005553 4.632296 5.935098 5.352405 7.591965 38 H 3.674878 5.668584 5.125128 5.630425 3.138569 39 H 4.680238 7.284717 3.372950 7.430685 4.273571 40 H 5.044405 8.517360 2.162736 9.989481 6.329245 41 H 5.767354 9.439580 2.145524 9.847000 5.532923 42 H 1.081130 6.952309 5.157139 8.219127 3.150568 43 H 7.618057 1.080610 9.826928 2.948440 8.470739 44 H 3.136696 8.482505 6.216935 8.509204 1.081487 45 H 9.018303 2.729623 11.352688 2.165551 9.438760 46 H 7.395763 4.042900 8.870581 2.147512 7.057089 47 H 10.758856 5.069039 13.205106 3.408739 10.799490 48 H 9.461144 5.900688 11.162475 3.409931 8.811344 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143537 8.076899 7.522892 8.394714 33 H 5.737296 4.985676 6.842657 6.223788 7.057521 34 H 7.087453 6.531960 8.309362 7.839565 8.647159 35 H 6.243196 4.689277 7.183875 5.876917 7.031763 36 H 7.694162 6.366681 8.754319 7.608200 8.721878 37 H 6.515623 5.540885 7.612551 6.793051 7.738463 38 H 6.950321 5.295596 7.808297 6.372782 7.561271 39 H 8.816595 7.037908 9.704907 8.114776 9.397446 40 H 11.155679 10.252738 12.394146 11.584668 12.596347 41 H 11.226108 9.504224 12.161908 10.585109 11.875158 42 H 9.192582 8.547946 10.312012 9.739866 10.566375 43 H 2.918971 4.322934 4.254899 5.323124 5.299479 44 H 9.622569 8.174503 10.336526 8.997565 10.053718 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375623 3.252961 0.000000 34 H 10.008972 2.605516 1.778923 0.000000 35 H 8.273446 3.059628 4.266717 4.747886 0.000000 36 H 10.001523 2.495852 4.718873 4.526875 1.776026 37 H 9.047416 2.476030 4.855839 4.878032 1.774296 38 H 8.729632 4.034592 2.598107 3.460081 3.490686 39 H 10.546900 4.319926 4.529530 4.581902 3.540351 40 H 13.954413 4.494531 6.149403 4.651211 6.434442 41 H 13.020483 5.807069 6.601174 6.116757 5.550740 42 H 11.839088 4.907537 3.584447 2.546366 6.838150 43 H 6.633715 5.144525 4.666052 5.396518 5.930006 44 H 11.033584 6.968099 4.765887 5.189772 7.119254 45 H 4.581221 6.840285 5.920941 7.093398 6.713297 46 H 4.596591 5.578248 4.518431 6.038718 3.823340 47 H 2.676191 8.953780 7.720553 9.141086 8.206113 48 H 2.676153 8.052316 6.726615 8.371766 6.088303 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822066 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929040 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410176 7.181037 4.505611 5.348146 4.682226 43 H 6.816209 5.593051 6.662766 8.345202 9.357189 44 H 7.267650 8.338407 3.663386 4.659118 7.148420 45 H 8.007966 6.736550 7.464789 9.317941 11.190511 46 H 5.532275 4.920610 4.403331 6.025970 9.500964 47 H 9.741781 8.530462 8.831881 10.759926 13.294369 48 H 7.851344 7.199995 6.471312 8.093517 11.928968 41 42 43 44 45 41 H 0.000000 42 H 6.227499 0.000000 43 H 10.484703 7.616181 0.000000 44 H 5.801618 4.167719 9.289882 0.000000 45 H 11.662318 9.219417 2.255159 10.080944 0.000000 46 H 8.488819 8.010584 4.795826 7.443561 4.298394 47 H 13.211276 11.115152 4.702440 11.253976 2.452106 48 H 10.531204 10.157139 6.345176 8.983149 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710495007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 980. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1558 441. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 980. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2296 1792. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000035 -0.000001612 -0.000001111 2 9 -0.000000008 -0.000000381 -0.000000408 3 9 -0.000000393 0.000001978 -0.000000065 4 8 -0.000000116 0.000000898 0.000000348 5 7 0.000000158 0.000000015 0.000001302 6 7 -0.000000124 -0.000000443 -0.000000682 7 7 0.000000687 0.000000537 0.000001688 8 7 0.000000750 -0.000000000 0.000002750 9 7 0.000000083 -0.000000570 0.000000069 10 6 -0.000000122 0.000000362 0.000000034 11 6 -0.000000205 0.000000007 -0.000000773 12 6 0.000000264 -0.000000485 0.000000509 13 6 -0.000000140 0.000000780 0.000000027 14 6 -0.000000465 0.000000671 -0.000001307 15 6 -0.000000085 -0.000000586 -0.000000769 16 6 -0.000000116 0.000000402 -0.000000234 17 6 -0.000000211 0.000001577 0.000000246 18 6 -0.000000044 -0.000001081 -0.000000776 19 6 -0.000000206 0.000000782 -0.000000248 20 6 -0.000000328 0.000001985 0.000000160 21 6 0.000000409 -0.000000340 0.000001818 22 6 0.000000057 -0.000001720 -0.000000837 23 6 -0.000000318 0.000001567 -0.000000026 24 6 0.000000087 -0.000000935 -0.000000532 25 6 0.000000478 0.000000276 0.000002236 26 6 0.000000110 -0.000001590 -0.000000664 27 6 -0.000000047 -0.000000216 -0.000000307 28 6 0.000000114 -0.000001475 -0.000000497 29 6 0.000000000 -0.000000121 -0.000000139 30 6 0.000000070 -0.000000749 -0.000000240 31 6 0.000000154 -0.000000597 -0.000000092 32 1 -0.000000209 -0.000000323 -0.000001023 33 1 0.000000302 -0.000000644 0.000000630 34 1 0.000000242 -0.000000838 0.000000357 35 1 -0.000000506 0.000000995 -0.000001073 36 1 -0.000000555 0.000001083 -0.000001337 37 1 -0.000000610 0.000000449 -0.000001911 38 1 0.000000091 0.000000867 0.000000898 39 1 -0.000000252 0.000001871 0.000000363 40 1 -0.000000195 0.000000467 -0.000000416 41 1 -0.000000400 0.000002616 0.000000323 42 1 0.000000591 -0.000000744 0.000001465 43 1 0.000000168 -0.000002328 -0.000001008 44 1 0.000000612 0.000000979 0.000002853 45 1 0.000000156 -0.000002139 -0.000000881 46 1 -0.000000110 0.000000257 -0.000000203 47 1 0.000000214 -0.000001963 -0.000000594 48 1 -0.000000065 0.000000458 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002853 RMS 0.000000897 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 0.000000041 Search for a local minimum. Step number 268 out of a maximum of 288 All quantities 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= 5.23D-11 DEPred=-1.27D-11 R=-4.11D+00 Trust test=-4.11D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.49823195D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.039739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595298 2.560095 2 9 0 -3.572668 -1.272264 1.666708 3 9 0 -6.950205 -1.307317 -1.571079 4 8 0 -0.926175 0.488298 -1.189487 5 7 0 -2.337250 2.045228 0.855976 6 7 0 1.552299 -0.731094 0.280551 7 7 0 -2.056193 2.825217 -0.211334 8 7 0 -3.813794 3.660732 0.926678 9 7 0 8.536344 1.812193 -1.368965 10 6 0 -1.598769 -0.113587 -0.111400 11 6 0 -0.842048 -1.436829 0.230526 12 6 0 -1.565814 0.843140 1.104101 13 6 0 -3.049142 -0.441381 -0.492669 14 6 0 -0.675950 -2.318589 -1.010151 15 6 0 0.497082 -1.198519 0.876664 16 6 0 -3.964458 -0.998948 0.401756 17 6 0 -3.519976 -0.193041 -1.784363 18 6 0 2.634597 -0.650793 1.128933 19 6 0 -5.275867 -1.299033 0.071117 20 6 0 -4.827797 -0.476982 -2.166574 21 6 0 -3.386779 2.555504 1.518558 22 6 0 2.388947 -1.078344 2.411132 23 6 0 -5.685239 -1.026158 -1.225831 24 6 0 3.909278 -0.131163 0.612458 25 6 0 -2.971912 3.777369 -0.126777 26 6 0 5.071599 -0.109645 1.399204 27 6 0 3.974886 0.359381 -0.700585 28 6 0 6.261741 0.388746 0.895851 29 6 0 5.160125 0.859842 -1.215764 30 6 0 6.313203 0.878166 -0.418292 31 6 0 7.538601 1.392802 -0.942213 32 1 0 -1.464039 -1.965965 0.958891 33 1 0 -0.528806 1.131598 1.293863 34 1 0 -1.974406 0.369029 1.996214 35 1 0 -0.042105 -1.822153 -1.746427 36 1 0 -1.646865 -2.529384 -1.465652 37 1 0 -0.212384 -3.269211 -0.733928 38 1 0 -1.187110 1.430094 -1.201671 39 1 0 -2.826933 0.228623 -2.503489 40 1 0 -5.949624 -1.729873 0.802054 41 1 0 -5.179903 -0.279684 -3.172799 42 1 0 -3.793322 2.101900 2.411760 43 1 0 3.058308 -1.114279 3.258707 44 1 0 -3.024285 4.579916 -0.849819 45 1 0 5.054316 -0.489594 2.415241 46 1 0 3.078632 0.343107 -1.310275 47 1 0 7.153819 0.399591 1.512879 48 1 0 5.198832 1.237899 -2.231896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439092 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076672 3.631708 6.197541 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129020 4.813281 7 N 5.930674 4.755638 6.548137 2.773971 1.351490 8 N 7.158650 4.994021 6.384151 4.783391 2.189757 9 N 9.352238 12.859135 15.798904 9.556368 11.101338 10 C 3.861741 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673142 2.969667 6.385352 2.407404 1.449722 13 C 5.018739 2.372205 4.138974 2.420093 2.916995 14 C 3.916892 4.080606 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231482 1.352149 3.591915 3.738331 3.481541 17 C 6.260151 3.616268 3.612973 2.746981 3.657879 18 C 2.537916 6.261435 9.979455 4.399057 5.662358 19 C 6.538938 2.333992 2.345268 4.868624 4.520571 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961496 3.835141 6.096331 4.202549 1.341979 22 C 1.712089 6.011042 10.155304 5.138956 5.874705 23 C 7.499628 3.590308 1.341039 4.994355 4.997636 24 C 3.978994 7.641535 11.139100 5.197340 6.619296 25 C 7.073806 5.392244 6.615652 4.016513 2.090194 26 C 4.702538 8.726201 12.441092 6.559890 7.734961 27 C 4.976474 8.076628 11.085723 4.927073 6.716250 28 C 6.077493 10.003438 13.546878 7.484964 8.757178 29 C 6.294000 9.440138 12.307840 6.097687 7.868156 30 C 6.766619 10.329667 13.491599 7.290771 8.821345 31 C 8.191203 11.720466 14.751664 8.516555 10.059402 32 H 2.768309 2.329923 6.077219 3.305788 4.106429 33 H 3.272548 3.896493 7.442483 2.595913 2.072904 34 H 3.416593 2.314488 6.347778 3.355846 2.059476 35 H 4.387108 4.941330 6.929477 2.535734 5.195847 36 H 4.784287 3.885968 5.443343 3.114815 5.176260 37 H 3.821659 4.587195 7.067395 3.851741 5.940212 38 H 5.206637 4.606650 6.390864 0.977350 2.436210 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940888 2.570400 2.609880 5.841365 5.225279 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869977 3.462481 6.119778 4.877829 2.131624 43 H 2.446470 6.821236 11.114604 6.183105 6.698332 44 H 8.006792 6.393876 7.112846 4.610724 3.131517 45 H 4.433281 8.694695 12.675486 7.051001 7.968179 46 H 4.908833 7.464023 10.167078 4.009258 6.076317 47 H 6.775795 10.857084 14.537806 8.520384 9.655051 48 H 7.117699 9.921655 12.430362 6.258133 8.184086 6 7 8 9 10 6 N 0.000000 7 N 5.090238 0.000000 8 N 6.964236 2.254399 0.000000 9 N 7.613546 10.703652 12.696967 0.000000 10 C 3.234837 2.975868 4.497714 10.392815 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588743 2.428883 3.608839 10.445512 1.547208 13 C 4.674940 3.425749 4.407558 11.835116 1.535057 14 C 3.025086 5.385343 7.024931 10.102399 2.553700 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524586 4.317591 4.691573 12.934760 2.577534 17 C 5.502849 3.704991 4.720979 12.228996 2.548756 18 C 1.377523 5.990199 7.759633 6.865595 4.443918 19 C 6.854945 5.239801 5.241080 14.231329 3.867771 20 C 6.838027 4.733843 5.264702 13.582222 3.844791 21 C 6.060436 2.199030 1.324460 12.290287 3.602470 22 C 2.315154 6.471043 7.945845 7.773983 4.816202 23 C 7.398527 5.388160 5.486578 14.502763 4.332895 24 C 2.454675 6.708626 8.609474 5.395591 5.555435 25 C 6.400050 1.323738 1.353564 11.740737 4.126172 26 C 3.744737 7.874813 9.663811 4.833288 6.839280 27 C 2.832083 6.534037 8.614548 4.833662 5.624630 28 C 4.879701 8.737865 10.593548 3.511325 7.940687 29 C 4.217398 7.546313 9.641902 3.511309 6.917357 30 C 5.073885 8.595385 10.588092 2.592014 7.979791 31 C 6.468531 9.728621 11.726599 1.163399 9.297902 32 H 3.329166 4.967444 6.097714 10.940797 2.143590 33 H 2.971098 2.732559 4.162030 9.472635 2.161034 34 H 4.073256 3.303456 3.919512 11.130274 2.194551 35 H 2.800209 5.292552 7.171691 9.324201 2.831204 36 H 4.064200 5.514764 6.981144 11.070518 2.769908 37 H 3.253508 6.388646 7.984478 10.137267 3.502509 38 H 3.791052 1.918969 4.050319 9.732396 1.934193 39 H 5.277273 3.548284 4.951698 11.529046 2.710643 40 H 7.586064 6.077384 5.799649 15.069930 4.730403 41 H 7.579706 5.307377 5.847978 13.991611 4.714263 42 H 6.414325 3.228223 2.153102 12.899553 4.011331 43 H 3.359212 7.329321 8.687053 7.745222 5.835012 44 H 7.101387 2.103291 2.150387 11.898653 4.960477 45 H 4.108448 8.273223 9.903757 5.634089 7.126628 46 H 2.452413 5.808181 7.969701 5.652281 4.850149 47 H 5.845862 9.678889 11.457190 3.494545 8.916805 48 H 4.846290 7.696599 9.852621 3.494774 7.247785 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814344 4.491182 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834033 5.829747 20 C 4.749061 4.804223 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587000 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582796 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235291 6.573621 6.148193 26 C 6.172394 6.711940 8.344799 6.612015 4.731268 27 C 5.224576 5.847245 7.072583 5.375652 4.124304 28 C 7.364727 7.843498 9.450378 7.687266 5.979220 29 C 6.587301 7.114796 8.343148 6.648644 5.509907 30 C 7.548363 8.024826 9.455171 7.708294 6.310055 31 C 8.922858 9.347721 10.754842 9.014315 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829551 4.236449 3.133505 35 H 2.167193 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733544 3.788217 3.750411 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607344 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931639 6.400640 5.626442 43 H 4.948403 5.464094 7.199067 5.798120 3.498729 44 H 6.490803 4.461888 5.034044 7.289016 6.983630 45 H 6.359036 6.879055 8.609547 6.922028 4.861910 46 H 4.573180 5.258338 6.231654 4.612113 3.718025 47 H 8.303659 8.740471 10.432155 8.663686 6.875381 48 H 7.050527 7.552824 8.594997 6.975266 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299015 6.832944 4.530032 4.985248 22 C 6.664057 7.300775 1.373746 8.017092 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806561 1.470228 9.274905 9.174916 25 C 4.906903 4.337294 7.253852 5.578282 5.069968 26 C 9.134336 9.162817 2.510949 10.499930 10.528426 27 C 8.129785 7.592937 2.482733 9.429862 8.963027 28 C 10.331746 10.158937 3.780363 11.689534 11.537148 29 C 9.451428 8.762193 3.762700 10.734372 10.121745 30 C 10.479808 9.985241 4.273612 11.801961 11.358468 31 C 11.825696 11.203402 5.702208 13.133294 12.566739 32 H 2.738178 3.859479 4.307831 3.970262 4.827056 33 H 4.139901 4.491908 3.634727 5.471532 5.748345 34 H 2.893780 4.122799 4.799492 4.169901 5.117262 35 H 4.547221 3.840707 4.099330 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023044 2.901096 4.936319 5.077998 4.221679 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699278 4.790503 7.109227 4.386672 5.355549 43 H 7.582527 8.339968 2.220425 8.924872 9.593251 44 H 5.794315 4.888783 7.956050 6.362373 5.527994 45 H 9.254828 9.552125 2.745107 10.623690 10.892627 46 H 7.371382 6.637306 2.671093 8.625690 7.994836 47 H 11.260843 11.187176 4.655543 12.627790 12.564468 48 H 9.793135 8.846778 4.630079 11.020854 10.172431 21 22 23 24 25 21 C 0.000000 22 C 6.881901 0.000000 23 C 5.063880 8.855660 0.000000 24 C 7.827620 2.538461 9.809948 0.000000 25 C 2.090980 7.665360 5.625293 7.948199 0.000000 26 C 8.869128 3.026384 11.110372 1.403718 9.062868 27 C 7.996353 3.776909 9.773107 1.403218 7.763369 28 C 9.908408 4.409871 12.216130 2.425840 9.888826 29 C 9.132435 4.958868 11.008134 2.426748 8.707921 30 C 10.032672 5.218559 12.175434 2.803578 9.731584 31 C 11.259271 6.623474 13.446254 4.232193 10.808421 32 H 4.945082 4.212170 4.845078 5.688501 6.036410 33 H 3.200938 3.826934 6.131359 4.664276 3.871316 34 H 2.646437 4.615831 5.108659 6.064875 4.137498 35 H 6.403971 4.873249 5.722726 4.902775 6.523931 36 H 6.147268 5.781242 4.315747 6.398494 6.582057 37 H 7.005554 4.632303 5.935099 5.352402 7.591964 38 H 3.674879 5.668579 5.125126 5.630431 3.138569 39 H 4.680242 7.284715 3.372950 7.430687 4.273567 40 H 5.044403 8.517358 2.162736 9.989482 6.329234 41 H 5.767358 9.439578 2.145524 9.847001 5.532915 42 H 1.081130 6.952295 5.157146 8.219130 3.150568 43 H 7.618043 1.080610 9.826925 2.948441 8.470731 44 H 3.136696 8.482500 6.216922 8.509220 1.081487 45 H 9.018245 2.729621 11.352680 2.165551 9.438706 46 H 7.395845 4.042902 8.870594 2.147512 7.057188 47 H 10.758819 5.069038 13.205101 3.408739 10.799457 48 H 9.461221 5.900690 11.162487 3.409931 8.811441 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737275 4.985718 6.842644 6.223827 7.057535 34 H 7.087435 6.531990 8.309351 7.839594 8.647168 35 H 6.243208 4.689253 7.183883 5.876895 7.031757 36 H 7.694173 6.366661 8.754326 7.608181 8.721872 37 H 6.515642 5.540851 7.612564 6.793019 7.738453 38 H 6.950308 5.295631 7.808289 6.372816 7.561283 39 H 8.816590 7.037919 9.704903 8.114788 9.397449 40 H 11.155675 10.252746 12.394143 11.584677 12.596350 41 H 11.226105 9.504231 12.161905 10.585117 11.875160 42 H 9.192553 8.547989 10.311991 9.739910 10.566388 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622548 8.174569 10.336516 8.997636 10.053749 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375638 3.252962 0.000000 34 H 10.008984 2.605515 1.778923 0.000000 35 H 8.273438 3.059628 4.266718 4.747886 0.000000 36 H 10.001515 2.495852 4.718874 4.526875 1.776025 37 H 9.047404 2.476030 4.855840 4.878031 1.774296 38 H 8.729647 4.034592 2.598105 3.460081 3.490688 39 H 10.546904 4.319927 4.529529 4.581903 3.540352 40 H 13.954417 4.494531 6.149403 4.651211 6.434442 41 H 13.020486 5.807069 6.601173 6.116758 5.550740 42 H 11.839105 4.907536 3.584444 2.546365 6.838153 43 H 6.633717 5.144526 4.666044 5.396508 5.930009 44 H 11.033621 6.968096 4.765888 5.189771 7.119255 45 H 4.581221 6.840290 5.920896 7.093359 6.713322 46 H 4.596591 5.578242 4.518502 6.038768 3.823293 47 H 2.676191 8.953783 7.720526 9.141063 8.206128 48 H 2.676153 8.052311 6.726672 8.371809 6.088268 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994813 4.822068 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929041 6.135529 6.056553 4.951112 0.000000 41 H 4.523037 6.289802 4.769810 2.498563 4.300578 42 H 6.410179 7.181038 4.505612 5.348153 4.682230 43 H 6.816212 5.593058 6.662760 8.345199 9.357186 44 H 7.267647 8.338406 3.663386 4.659112 7.148407 45 H 8.007990 6.736592 7.464760 9.317930 11.190503 46 H 5.532239 4.920549 4.403395 6.025991 9.500977 47 H 9.741795 8.530487 8.831863 10.759919 13.294363 48 H 7.851313 7.199945 6.471364 8.093535 11.928981 41 42 43 44 45 41 H 0.000000 42 H 6.227507 0.000000 43 H 10.484700 7.616164 0.000000 44 H 5.801607 4.167719 9.289876 0.000000 45 H 11.662311 9.219357 2.255153 10.080891 0.000000 46 H 8.488832 8.010658 4.795830 7.443666 4.298394 47 H 13.211271 11.115112 4.702438 11.253944 2.452105 48 H 10.531215 10.157207 6.345180 8.983255 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710069051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1853. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1853. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1643 1448. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 -0.000001551 -0.000001009 2 9 -0.000000056 -0.000000407 -0.000000416 3 9 -0.000000386 0.000001972 -0.000000068 4 8 -0.000000007 0.000000759 0.000000275 5 7 0.000000653 -0.000000277 0.000001368 6 7 -0.000000072 -0.000000362 -0.000000613 7 7 0.000000100 0.000000341 0.000001900 8 7 0.000000568 0.000000181 0.000002092 9 7 0.000000152 -0.000000518 0.000000045 10 6 0.000000029 0.000000265 0.000000048 11 6 -0.000000227 -0.000000008 -0.000000803 12 6 0.000000188 -0.000000281 0.000000661 13 6 -0.000000143 0.000000721 0.000000005 14 6 -0.000000507 0.000000696 -0.000001314 15 6 -0.000000153 -0.000000566 -0.000000830 16 6 -0.000000142 0.000000371 -0.000000180 17 6 -0.000000269 0.000001551 0.000000151 18 6 0.000000051 -0.000001026 -0.000000655 19 6 -0.000000216 0.000000776 -0.000000235 20 6 -0.000000323 0.000001984 0.000000201 21 6 0.000000685 -0.000000381 0.000001697 22 6 0.000000089 -0.000001764 -0.000001034 23 6 -0.000000296 0.000001598 -0.000000059 24 6 -0.000000037 -0.000000976 -0.000000586 25 6 0.000000600 0.000000786 0.000002562 26 6 0.000000123 -0.000001586 -0.000000679 27 6 -0.000000024 -0.000000215 -0.000000257 28 6 0.000000166 -0.000001492 -0.000000532 29 6 -0.000000034 -0.000000093 -0.000000109 30 6 0.000000079 -0.000000736 -0.000000231 31 6 0.000000044 -0.000000668 -0.000000060 32 1 -0.000000236 -0.000000317 -0.000001033 33 1 0.000000292 -0.000000672 0.000000646 34 1 0.000000263 -0.000000830 0.000000361 35 1 -0.000000467 0.000001012 -0.000001128 36 1 -0.000000579 0.000001100 -0.000001326 37 1 -0.000000597 0.000000455 -0.000001901 38 1 0.000000065 0.000000872 0.000000857 39 1 -0.000000249 0.000001861 0.000000377 40 1 -0.000000205 0.000000466 -0.000000413 41 1 -0.000000400 0.000002611 0.000000339 42 1 0.000000535 -0.000000830 0.000001623 43 1 0.000000151 -0.000002340 -0.000001041 44 1 0.000000593 0.000000926 0.000002897 45 1 0.000000174 -0.000002186 -0.000000884 46 1 -0.000000098 0.000000284 -0.000000192 47 1 0.000000199 -0.000001986 -0.000000609 48 1 -0.000000064 0.000000478 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002897 RMS 0.000000898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000045 Search for a local minimum. Step number 269 out of a maximum of 288 All quantities 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= -5.50D-11 DEPred=-1.04D-11 R= 5.29D+00 Trust test= 5.29D+00 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-3.11996943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 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0.00979 0.00000 0.00000 0.00001 0.00001 0.00979 D103 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00348 D104 -3.13266 0.00000 0.00000 0.00001 0.00001 -3.13265 D105 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D106 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D108 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13437 0.00000 0.00000 -0.00001 -0.00001 3.13437 D112 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.517422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595307 2.560100 2 9 0 -3.572669 -1.272252 1.666718 3 9 0 -6.950207 -1.307324 -1.571068 4 8 0 -0.926173 0.488281 -1.189493 5 7 0 -2.337240 2.045235 0.855957 6 7 0 1.552295 -0.731093 0.280559 7 7 0 -2.056176 2.825216 -0.211357 8 7 0 -3.813780 3.660744 0.926640 9 7 0 8.536329 1.812225 -1.368955 10 6 0 -1.598768 -0.113592 -0.111400 11 6 0 -0.842051 -1.436833 0.230536 12 6 0 -1.565811 0.843145 1.104092 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675955 -2.318603 -1.010134 15 6 0 0.497081 -1.198521 0.876672 16 6 0 -3.964460 -0.998945 0.401764 17 6 0 -3.519976 -0.193056 -1.784362 18 6 0 2.634596 -0.650797 1.128937 19 6 0 -5.275869 -1.299030 0.071128 20 6 0 -4.827798 -0.476998 -2.166570 21 6 0 -3.386772 2.555518 1.518530 22 6 0 2.388951 -1.078354 2.411135 23 6 0 -5.685241 -1.026164 -1.225822 24 6 0 3.909275 -0.131163 0.612461 25 6 0 -2.971891 3.777373 -0.126810 26 6 0 5.071615 -0.109711 1.399182 27 6 0 3.974862 0.359454 -0.700556 28 6 0 6.261754 0.388688 0.895830 29 6 0 5.160098 0.859923 -1.215733 30 6 0 6.313195 0.878182 -0.418285 31 6 0 7.538589 1.392827 -0.942204 32 1 0 -1.464043 -1.965962 0.958905 33 1 0 -0.528802 1.131600 1.293854 34 1 0 -1.974405 0.369042 1.996208 35 1 0 -0.042108 -1.822174 -1.746414 36 1 0 -1.646870 -2.529400 -1.465633 37 1 0 -0.212391 -3.269224 -0.733904 38 1 0 -1.187103 1.430078 -1.201685 39 1 0 -2.826933 0.228600 -2.503491 40 1 0 -5.949626 -1.729863 0.802068 41 1 0 -5.179904 -0.279707 -3.172797 42 1 0 -3.793321 2.101921 2.411732 43 1 0 3.058313 -1.114289 3.258708 44 1 0 -3.024257 4.579916 -0.849857 45 1 0 5.054348 -0.489723 2.415196 46 1 0 3.078594 0.343230 -1.310227 47 1 0 7.153846 0.399481 1.512839 48 1 0 5.198789 1.238038 -2.231844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755116 4.678916 0.000000 4 O 4.610431 4.273331 6.297522 0.000000 5 N 5.076687 3.631713 6.197545 2.932419 0.000000 6 N 2.562273 5.336623 8.720844 3.129015 4.813270 7 N 5.930687 4.755645 6.548148 2.773972 1.351490 8 N 7.158668 4.994027 6.384154 4.783389 2.189758 9 N 9.352237 12.859127 15.798901 9.556359 11.101308 10 C 3.861748 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673157 2.969669 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916886 4.080605 6.379936 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481546 17 C 6.260155 3.616268 3.612973 2.746981 3.657881 18 C 2.537916 6.261434 9.979455 4.399057 5.662355 19 C 6.538941 2.333991 2.345268 4.868624 4.520575 20 C 7.406454 4.111189 2.355565 4.136317 4.658348 21 C 5.961515 3.835145 6.096330 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138961 5.874714 23 C 7.499631 3.590307 1.341039 4.994356 4.997640 24 C 3.978994 7.641533 11.139098 5.197337 6.619286 25 C 7.073821 5.392252 6.615665 4.016513 2.090195 26 C 4.702538 8.726208 12.441096 6.559900 7.734986 27 C 4.976473 8.076613 11.085715 4.927048 6.716191 28 C 6.077493 10.003443 13.546880 7.484971 8.757193 29 C 6.293999 9.440123 12.307832 6.097664 7.868097 30 C 6.766618 10.329661 13.491597 7.290763 8.821322 31 C 8.191202 11.720459 14.751661 8.516546 10.059375 32 H 2.768308 2.329922 6.077218 3.305787 4.106430 33 H 3.272562 3.896493 7.442484 2.595915 2.072904 34 H 3.416610 2.314489 6.347777 3.355846 2.059477 35 H 4.387103 4.941330 6.929477 2.535732 5.195846 36 H 4.784281 3.885968 5.443342 3.114813 5.176261 37 H 3.821647 4.587194 7.067395 3.851739 5.940212 38 H 5.206646 4.606652 6.390867 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850436 40 H 6.940890 2.570399 2.609880 5.841366 5.225284 41 H 8.361935 5.195118 2.599135 4.755789 5.451325 42 H 5.869999 3.462482 6.119770 4.877827 2.131624 43 H 2.446471 6.821240 11.114607 6.183111 6.698343 44 H 8.006805 6.393886 7.112863 4.610724 3.131518 45 H 4.433281 8.694711 12.675493 7.051022 7.968238 46 H 4.908832 7.463999 10.167065 4.009211 6.076218 47 H 6.775795 10.857094 14.537812 8.520398 9.655087 48 H 7.117698 9.921634 12.430350 6.258098 8.183997 6 7 8 9 10 6 N 0.000000 7 N 5.090224 0.000000 8 N 6.964225 2.254399 0.000000 9 N 7.613547 10.703614 12.696928 0.000000 10 C 3.234832 2.975871 4.497713 10.392806 0.000000 11 C 2.496691 4.453587 5.941467 10.053296 1.562212 12 C 3.588735 2.428883 3.608840 10.445493 1.547209 13 C 4.674937 3.425757 4.407559 11.835109 1.535057 14 C 3.025090 5.385344 7.024930 10.102409 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524583 4.317600 4.691578 12.934753 2.577534 17 C 5.502847 3.705000 4.720978 12.228991 2.548756 18 C 1.377523 5.990192 7.759631 6.865595 4.443917 19 C 6.854943 5.239811 5.241084 14.231324 3.867771 20 C 6.838025 4.733852 5.264702 13.582217 3.844791 21 C 6.060426 2.199029 1.324461 12.290256 3.602468 22 C 2.315154 6.471049 7.945858 7.773982 4.816207 23 C 7.398526 5.388170 5.486580 14.502758 4.332896 24 C 2.454675 6.708611 8.609462 5.395591 5.555431 25 C 6.400037 1.323738 1.353564 11.740693 4.126174 26 C 3.744735 7.874836 9.663844 4.833288 6.839289 27 C 2.832085 6.533967 8.614478 4.833662 5.624609 28 C 4.879700 8.737877 10.593568 3.511325 7.940693 29 C 4.217400 7.546242 9.641829 3.511309 6.917337 30 C 5.073885 8.595355 10.588064 2.592014 7.979783 31 C 6.468531 9.728587 11.726564 1.163399 9.297893 32 H 3.329167 4.967446 6.097715 10.940798 2.143590 33 H 2.971087 2.732557 4.162031 9.472613 2.161034 34 H 4.073251 3.303456 3.919513 11.130258 2.194551 35 H 2.800214 5.292552 7.171689 9.324212 2.831203 36 H 4.064204 5.514767 6.981143 11.070529 2.769908 37 H 3.253515 6.388646 7.984477 10.137284 3.502508 38 H 3.791043 1.918971 4.050317 9.732377 1.934194 39 H 5.277271 3.548290 4.951695 11.529040 2.710643 40 H 7.586062 6.077394 5.799655 15.069925 4.730404 41 H 7.579705 5.307386 5.847977 13.991608 4.714263 42 H 6.414319 3.228223 2.153102 12.899527 4.011329 43 H 3.359212 7.329328 8.687068 7.745219 5.835017 44 H 7.101372 2.103291 2.150387 11.898602 4.960479 45 H 4.108444 8.273280 9.903832 5.634089 7.126648 46 H 2.452418 5.808066 7.969586 5.652281 4.850111 47 H 5.845860 9.678923 11.457237 3.494545 8.916818 48 H 4.846293 7.696494 9.852509 3.494774 7.247756 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834032 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439586 22 C 3.914446 4.587009 6.197632 4.757829 2.438891 23 C 5.074063 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582789 7.052455 5.333108 3.584987 25 C 5.643745 3.478775 4.235297 6.573622 6.148192 26 C 6.172392 6.711961 8.344806 6.612001 4.731267 27 C 5.224579 5.847202 7.072567 5.375679 4.124306 28 C 7.364726 7.843511 9.450383 7.687257 5.979219 29 C 6.587304 7.114754 8.343133 6.648670 5.509908 30 C 7.548364 8.024811 9.455165 7.708302 6.310055 31 C 8.922859 9.347704 10.754835 9.014325 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607343 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931634 6.400638 5.626444 43 H 4.948404 5.464104 7.199071 5.798115 3.498729 44 H 6.490804 4.461888 5.034052 7.289017 6.983628 45 H 6.359031 6.879101 8.609562 6.921998 4.861907 46 H 4.573186 5.258264 6.231627 4.612162 3.718028 47 H 8.303656 8.740499 10.432166 8.663668 6.875379 48 H 7.050531 7.552762 8.594974 6.975305 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299011 6.832943 4.530033 4.985245 22 C 6.664060 7.300778 1.373746 8.017094 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806559 1.470228 9.274903 9.174914 25 C 4.906912 4.337301 7.253846 5.578293 5.069978 26 C 9.134343 9.162823 2.510949 10.499935 10.528431 27 C 8.129771 7.592925 2.482733 9.429851 8.963017 28 C 10.331750 10.158942 3.780362 11.689537 11.537151 29 C 9.451415 8.762180 3.762700 10.734361 10.121735 30 C 10.479802 9.985237 4.273612 11.801956 11.358465 31 C 11.825690 11.203397 5.702207 13.133289 12.566735 32 H 2.738177 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748346 34 H 2.893779 4.122798 4.799493 4.169900 5.117261 35 H 4.547220 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023047 2.901098 4.936317 5.078000 4.221682 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699274 4.790495 7.109229 4.386667 5.355541 43 H 7.582531 8.339971 2.220425 8.924875 9.593254 44 H 5.794326 4.888793 7.956042 6.362387 5.528007 45 H 9.254842 9.552138 2.745106 10.623701 10.892637 46 H 7.371360 6.637283 2.671093 8.625671 7.994819 47 H 11.260852 11.187185 4.655543 12.627798 12.564475 48 H 9.793115 8.846758 4.630079 11.020837 10.172416 21 22 23 24 25 21 C 0.000000 22 C 6.881914 0.000000 23 C 5.063879 8.855662 0.000000 24 C 7.827612 2.538461 9.809946 0.000000 25 C 2.090980 7.665368 5.625305 7.948183 0.000000 26 C 8.869159 3.026385 11.110377 1.403718 9.062894 27 C 7.996292 3.776907 9.773097 1.403218 7.763294 28 C 9.908428 4.409872 12.216133 2.425840 9.888841 29 C 9.132372 4.958866 11.008125 2.426748 8.707842 30 C 10.032649 5.218557 12.175430 2.803577 9.731551 31 C 11.259244 6.623473 13.446249 4.232192 10.808382 32 H 4.945083 4.212170 4.845077 5.688502 6.036413 33 H 3.200940 3.826943 6.131360 4.664267 3.871316 34 H 2.646438 4.615842 5.108658 6.064870 4.137499 35 H 6.403969 4.873246 5.722726 4.902779 6.523930 36 H 6.147266 5.781238 4.315746 6.398497 6.582059 37 H 7.005553 4.632295 5.935098 5.352406 7.591965 38 H 3.674877 5.668585 5.125129 5.630423 3.138569 39 H 4.680237 7.284718 3.372950 7.430685 4.273571 40 H 5.044406 8.517360 2.162736 9.989480 6.329246 41 H 5.767354 9.439581 2.145524 9.847000 5.532924 42 H 1.081130 6.952311 5.157139 8.219125 3.150568 43 H 7.618059 1.080610 9.826928 2.948439 8.470741 44 H 3.136696 8.482506 6.216937 8.509201 1.081487 45 H 9.018315 2.729624 11.352689 2.165551 9.438772 46 H 7.395744 4.042900 8.870578 2.147512 7.057066 47 H 10.758863 5.069039 13.205108 3.408739 10.799497 48 H 9.461126 5.900688 11.162472 3.409931 8.811322 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522893 8.394714 33 H 5.737300 4.985666 6.842659 6.223779 7.057518 34 H 7.087457 6.531953 8.309364 7.839558 8.647156 35 H 6.243193 4.689282 7.183874 5.876923 7.031765 36 H 7.694160 6.366686 8.754318 7.608205 8.721879 37 H 6.515619 5.540894 7.612549 6.793059 7.738466 38 H 6.950324 5.295588 7.808299 6.372774 7.561268 39 H 8.816596 7.037906 9.704908 8.114774 9.397445 40 H 11.155679 10.252736 12.394146 11.584666 12.596346 41 H 11.226109 9.504223 12.161908 10.585108 11.875157 42 H 9.192587 8.547935 10.312015 9.739855 10.566371 43 H 2.918972 4.322933 4.254899 5.323123 5.299479 44 H 9.622573 8.174488 10.336528 8.997549 10.053710 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375619 3.252961 0.000000 34 H 10.008969 2.605516 1.778922 0.000000 35 H 8.273449 3.059628 4.266717 4.747886 0.000000 36 H 10.001525 2.495852 4.718873 4.526875 1.776026 37 H 9.047419 2.476030 4.855838 4.878031 1.774296 38 H 8.729629 4.034592 2.598107 3.460081 3.490685 39 H 10.546899 4.319926 4.529530 4.581902 3.540351 40 H 13.954412 4.494530 6.149403 4.651210 6.434442 41 H 13.020483 5.807068 6.601175 6.116757 5.550740 42 H 11.839083 4.907537 3.584447 2.546367 6.838150 43 H 6.633714 5.144525 4.666054 5.396520 5.930005 44 H 11.033575 6.968099 4.765887 5.189772 7.119254 45 H 4.581221 6.840284 5.920951 7.093406 6.713292 46 H 4.596591 5.578250 4.518414 6.038707 3.823351 47 H 2.676191 8.953779 7.720559 9.141091 8.206109 48 H 2.676153 8.052318 6.726602 8.371756 6.088312 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929040 6.135529 6.056556 4.951112 0.000000 41 H 4.523036 6.289801 4.769812 2.498563 4.300578 42 H 6.410175 7.181037 4.505610 5.348146 4.682226 43 H 6.816208 5.593049 6.662767 8.345203 9.357189 44 H 7.267651 8.338407 3.663386 4.659119 7.148422 45 H 8.007961 6.736541 7.464796 9.317943 11.190513 46 H 5.532283 4.920625 4.403316 6.025966 9.500961 47 H 9.741778 8.530456 8.831885 10.759928 13.294370 48 H 7.851351 7.200007 6.471300 8.093514 11.928965 41 42 43 44 45 41 H 0.000000 42 H 6.227498 0.000000 43 H 10.484703 7.616184 0.000000 44 H 5.801620 4.167719 9.289884 0.000000 45 H 11.662319 9.219429 2.255161 10.080956 0.000000 46 H 8.488817 8.010567 4.795825 7.443537 4.298394 47 H 13.211278 11.115159 4.702440 11.253984 2.452106 48 H 10.531202 10.157122 6.345175 8.983124 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710889352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2451 753. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3412 1525. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 -0.000001610 -0.000001116 2 9 -0.000000015 -0.000000383 -0.000000397 3 9 -0.000000388 0.000001980 -0.000000063 4 8 -0.000000151 0.000000906 0.000000359 5 7 0.000000105 0.000000051 0.000001300 6 7 -0.000000116 -0.000000440 -0.000000688 7 7 0.000000749 0.000000542 0.000001637 8 7 0.000000745 -0.000000046 0.000002815 9 7 0.000000082 -0.000000573 0.000000069 10 6 -0.000000134 0.000000375 0.000000039 11 6 -0.000000199 0.000000007 -0.000000782 12 6 0.000000273 -0.000000499 0.000000492 13 6 -0.000000129 0.000000796 0.000000017 14 6 -0.000000459 0.000000660 -0.000001313 15 6 -0.000000074 -0.000000602 -0.000000755 16 6 -0.000000121 0.000000400 -0.000000239 17 6 -0.000000210 0.000001582 0.000000254 18 6 -0.000000046 -0.000001089 -0.000000779 19 6 -0.000000207 0.000000783 -0.000000250 20 6 -0.000000326 0.000001985 0.000000159 21 6 0.000000385 -0.000000305 0.000001827 22 6 0.000000056 -0.000001717 -0.000000830 23 6 -0.000000319 0.000001565 -0.000000025 24 6 0.000000096 -0.000000932 -0.000000524 25 6 0.000000488 0.000000229 0.000002234 26 6 0.000000096 -0.000001589 -0.000000663 27 6 -0.000000051 -0.000000221 -0.000000305 28 6 0.000000108 -0.000001478 -0.000000478 29 6 -0.000000006 -0.000000124 -0.000000150 30 6 0.000000068 -0.000000749 -0.000000245 31 6 0.000000168 -0.000000590 -0.000000097 32 1 -0.000000201 -0.000000323 -0.000001024 33 1 0.000000302 -0.000000638 0.000000627 34 1 0.000000242 -0.000000837 0.000000356 35 1 -0.000000510 0.000000993 -0.000001065 36 1 -0.000000553 0.000001081 -0.000001337 37 1 -0.000000611 0.000000448 -0.000001912 38 1 0.000000092 0.000000862 0.000000906 39 1 -0.000000248 0.000001875 0.000000359 40 1 -0.000000194 0.000000467 -0.000000416 41 1 -0.000000399 0.000002617 0.000000323 42 1 0.000000598 -0.000000738 0.000001452 43 1 0.000000163 -0.000002326 -0.000001013 44 1 0.000000614 0.000000986 0.000002844 45 1 0.000000156 -0.000002134 -0.000000885 46 1 -0.000000110 0.000000255 -0.000000204 47 1 0.000000218 -0.000001961 -0.000000593 48 1 -0.000000063 0.000000456 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002844 RMS 0.000000898 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 0.000000051 Search for a local minimum. Step number 270 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 2.27D-12 DEPred=-1.52D-11 R=-1.50D-01 Trust test=-1.50D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-3.75647424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 -0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00001 0.00001 3.12069 D3 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D4 3.13416 -0.00000 0.00000 0.00001 0.00001 3.13417 D5 -2.80321 0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 -0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 -0.00000 0.00000 -0.00000 -0.00000 3.11056 D9 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 0.00000 0.00000 0.00000 0.00000 -0.98616 D11 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-0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.000041 0.000004 NO Predicted change in Energy=-1.628368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595298 2.560094 2 9 0 -3.572667 -1.272264 1.666708 3 9 0 -6.950205 -1.307317 -1.571078 4 8 0 -0.926176 0.488299 -1.189487 5 7 0 -2.337250 2.045228 0.855976 6 7 0 1.552299 -0.731095 0.280551 7 7 0 -2.056195 2.825217 -0.211335 8 7 0 -3.813794 3.660732 0.926679 9 7 0 8.536344 1.812192 -1.368964 10 6 0 -1.598769 -0.113587 -0.111400 11 6 0 -0.842048 -1.436829 0.230526 12 6 0 -1.565814 0.843140 1.104101 13 6 0 -3.049142 -0.441381 -0.492669 14 6 0 -0.675950 -2.318589 -1.010151 15 6 0 0.497082 -1.198520 0.876663 16 6 0 -3.964458 -0.998947 0.401757 17 6 0 -3.519976 -0.193040 -1.784363 18 6 0 2.634597 -0.650793 1.128933 19 6 0 -5.275867 -1.299033 0.071118 20 6 0 -4.827797 -0.476982 -2.166573 21 6 0 -3.386778 2.555504 1.518559 22 6 0 2.388947 -1.078344 2.411132 23 6 0 -5.685239 -1.026157 -1.225830 24 6 0 3.909278 -0.131163 0.612458 25 6 0 -2.971914 3.777368 -0.126777 26 6 0 5.071599 -0.109644 1.399205 27 6 0 3.974887 0.359380 -0.700586 28 6 0 6.261741 0.388748 0.895851 29 6 0 5.160126 0.859840 -1.215764 30 6 0 6.313204 0.878166 -0.418291 31 6 0 7.538601 1.392802 -0.942212 32 1 0 -1.464039 -1.965965 0.958890 33 1 0 -0.528806 1.131598 1.293862 34 1 0 -1.974405 0.369028 1.996214 35 1 0 -0.042104 -1.822152 -1.746427 36 1 0 -1.646865 -2.529384 -1.465653 37 1 0 -0.212384 -3.269211 -0.733929 38 1 0 -1.187110 1.430094 -1.201671 39 1 0 -2.826934 0.228623 -2.503489 40 1 0 -5.949624 -1.729872 0.802054 41 1 0 -5.179903 -0.279684 -3.172799 42 1 0 -3.793320 2.101900 2.411762 43 1 0 3.058308 -1.114279 3.258707 44 1 0 -3.024287 4.579915 -0.849819 45 1 0 5.054315 -0.489592 2.415242 46 1 0 3.078633 0.343105 -1.310276 47 1 0 7.153818 0.399594 1.512881 48 1 0 5.198833 1.237897 -2.231897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439091 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076671 3.631707 6.197540 2.932418 0.000000 6 N 2.562273 5.336627 8.720846 3.129021 4.813281 7 N 5.930674 4.755637 6.548135 2.773970 1.351490 8 N 7.158649 4.994020 6.384150 4.783391 2.189757 9 N 9.352238 12.859135 15.798905 9.556369 11.101338 10 C 3.861740 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089658 6.369626 2.393665 3.840773 12 C 3.673142 2.969667 6.385352 2.407404 1.449722 13 C 5.018739 2.372205 4.138974 2.420093 2.916994 14 C 3.916893 4.080606 6.379937 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023243 4.307640 16 C 5.231482 1.352149 3.591915 3.738331 3.481541 17 C 6.260151 3.616268 3.612973 2.746980 3.657879 18 C 2.537916 6.261435 9.979455 4.399057 5.662358 19 C 6.538937 2.333992 2.345268 4.868624 4.520570 20 C 7.406451 4.111189 2.355565 4.136316 4.658344 21 C 5.961495 3.835141 6.096331 4.202549 1.341979 22 C 1.712089 6.011041 10.155304 5.138956 5.874704 23 C 7.499627 3.590308 1.341039 4.994355 4.997635 24 C 3.978994 7.641535 11.139100 5.197341 6.619296 25 C 7.073806 5.392242 6.615650 4.016512 2.090194 26 C 4.702538 8.726201 12.441092 6.559890 7.734960 27 C 4.976474 8.076628 11.085724 4.927074 6.716251 28 C 6.077493 10.003438 13.546878 7.484964 8.757177 29 C 6.294000 9.440138 12.307841 6.097688 7.868157 30 C 6.766619 10.329667 13.491600 7.290772 8.821345 31 C 8.191203 11.720466 14.751665 8.516555 10.059402 32 H 2.768309 2.329924 6.077218 3.305788 4.106429 33 H 3.272547 3.896493 7.442483 2.595912 2.072904 34 H 3.416592 2.314488 6.347779 3.355845 2.059476 35 H 4.387108 4.941331 6.929478 2.535734 5.195847 36 H 4.784287 3.885969 5.443343 3.114815 5.176260 37 H 3.821659 4.587195 7.067396 3.851742 5.940212 38 H 5.206636 4.606649 6.390864 0.977350 2.436210 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940887 2.570400 2.609880 5.841365 5.225278 41 H 8.361931 5.195118 2.599135 4.755788 5.451323 42 H 5.869975 3.462481 6.119779 4.877829 2.131624 43 H 2.446470 6.821235 11.114604 6.183106 6.698331 44 H 8.006791 6.393875 7.112843 4.610724 3.131517 45 H 4.433280 8.694694 12.675485 7.051001 7.968177 46 H 4.908833 7.464023 10.167079 4.009259 6.076319 47 H 6.775794 10.857083 14.537806 8.520385 9.655050 48 H 7.117699 9.921656 12.430363 6.258134 8.184087 6 7 8 9 10 6 N 0.000000 7 N 5.090239 0.000000 8 N 6.964236 2.254399 0.000000 9 N 7.613546 10.703654 12.696968 0.000000 10 C 3.234837 2.975868 4.497714 10.392815 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588743 2.428883 3.608839 10.445511 1.547208 13 C 4.674941 3.425748 4.407558 11.835117 1.535057 14 C 3.025086 5.385343 7.024931 10.102399 2.553700 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524586 4.317590 4.691573 12.934760 2.577534 17 C 5.502849 3.704990 4.720979 12.228997 2.548756 18 C 1.377523 5.990199 7.759633 6.865595 4.443918 19 C 6.854945 5.239800 5.241079 14.231330 3.867771 20 C 6.838028 4.733841 5.264702 13.582222 3.844791 21 C 6.060436 2.199030 1.324460 12.290287 3.602470 22 C 2.315154 6.471043 7.945844 7.773983 4.816202 23 C 7.398528 5.388158 5.486577 14.502763 4.332895 24 C 2.454675 6.708627 8.609474 5.395591 5.555435 25 C 6.400051 1.323738 1.353564 11.740738 4.126172 26 C 3.744737 7.874813 9.663810 4.833288 6.839279 27 C 2.832083 6.534039 8.614550 4.833662 5.624631 28 C 4.879701 8.737866 10.593547 3.511325 7.940687 29 C 4.217398 7.546315 9.641904 3.511309 6.917358 30 C 5.073885 8.595386 10.588093 2.592014 7.979791 31 C 6.468531 9.728623 11.726600 1.163399 9.297902 32 H 3.329166 4.967444 6.097714 10.940797 2.143590 33 H 2.971098 2.732559 4.162029 9.472634 2.161034 34 H 4.073256 3.303456 3.919512 11.130274 2.194551 35 H 2.800209 5.292552 7.171692 9.324201 2.831204 36 H 4.064200 5.514763 6.981144 11.070518 2.769908 37 H 3.253508 6.388646 7.984478 10.137267 3.502509 38 H 3.791053 1.918969 4.050319 9.732397 1.934193 39 H 5.277274 3.548282 4.951699 11.529047 2.710643 40 H 7.586064 6.077383 5.799648 15.069931 4.730403 41 H 7.579707 5.307375 5.847978 13.991612 4.714263 42 H 6.414325 3.228223 2.153102 12.899552 4.011332 43 H 3.359212 7.329321 8.687052 7.745222 5.835012 44 H 7.101388 2.103291 2.150387 11.898656 4.960477 45 H 4.108448 8.273222 9.903755 5.634089 7.126628 46 H 2.452412 5.808184 7.969703 5.652281 4.850150 47 H 5.845862 9.678889 11.457188 3.494545 8.916805 48 H 4.846290 7.696602 9.852623 3.494774 7.247786 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814345 4.491182 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834033 5.829748 20 C 4.749061 4.804223 2.442711 4.686861 6.175455 21 C 4.906465 2.533748 3.624962 6.123704 5.439586 22 C 3.914446 4.586999 6.197629 4.757834 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582796 7.052457 5.333105 3.584987 25 C 5.643744 3.478774 4.235290 6.573621 6.148193 26 C 6.172394 6.711939 8.344799 6.612016 4.731268 27 C 5.224576 5.847245 7.072583 5.375651 4.124304 28 C 7.364727 7.843498 9.450378 7.687267 5.979220 29 C 6.587301 7.114796 8.343149 6.648644 5.509907 30 C 7.548364 8.024825 9.455171 7.708294 6.310055 31 C 8.922858 9.347721 10.754842 9.014315 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797432 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829551 4.236449 3.133504 35 H 2.167193 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012734 1.093103 2.717557 38 H 3.223275 2.409256 2.733544 3.788217 3.750411 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607344 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931640 6.400641 5.626442 43 H 4.948403 5.464093 7.199067 5.798120 3.498729 44 H 6.490803 4.461887 5.034043 7.289016 6.983631 45 H 6.359036 6.879053 8.609547 6.922029 4.861910 46 H 4.573179 5.258339 6.231655 4.612112 3.718025 47 H 8.303659 8.740470 10.432155 8.663687 6.875381 48 H 7.050527 7.552825 8.594998 6.975265 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299015 6.832943 4.530032 4.985249 22 C 6.664057 7.300775 1.373746 8.017091 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806561 1.470228 9.274905 9.174916 25 C 4.906901 4.337292 7.253853 5.578280 5.069967 26 C 9.134336 9.162817 2.510949 10.499929 10.528426 27 C 8.129786 7.592938 2.482733 9.429863 8.963027 28 C 10.331746 10.158938 3.780363 11.689533 11.537148 29 C 9.451429 8.762193 3.762700 10.734373 10.121746 30 C 10.479808 9.985242 4.273612 11.801961 11.358469 31 C 11.825696 11.203403 5.702208 13.133294 12.566740 32 H 2.738178 3.859479 4.307831 3.970262 4.827056 33 H 4.139901 4.491908 3.634727 5.471532 5.748345 34 H 2.893780 4.122799 4.799491 4.169901 5.117262 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011416 5.347139 4.128570 3.849932 37 H 4.530115 4.637500 4.293212 5.492592 5.581313 38 H 4.023044 2.901096 4.936320 5.077997 4.221679 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699279 4.790504 7.109225 4.386674 5.355551 43 H 7.582527 8.339967 2.220425 8.924872 9.593251 44 H 5.794314 4.888781 7.956051 6.362371 5.527992 45 H 9.254828 9.552125 2.745107 10.623690 10.892627 46 H 7.371383 6.637307 2.671093 8.625690 7.994837 47 H 11.260843 11.187176 4.655543 12.627790 12.564468 48 H 9.793136 8.846779 4.630079 11.020854 10.172432 21 22 23 24 25 21 C 0.000000 22 C 6.881899 0.000000 23 C 5.063881 8.855659 0.000000 24 C 7.827620 2.538461 9.809948 0.000000 25 C 2.090980 7.665360 5.625292 7.948200 0.000000 26 C 8.869126 3.026384 11.110372 1.403718 9.062868 27 C 7.996354 3.776909 9.773107 1.403218 7.763371 28 C 9.908407 4.409871 12.216130 2.425840 9.888827 29 C 9.132435 4.958868 11.008135 2.426748 8.707923 30 C 10.032672 5.218559 12.175434 2.803578 9.731585 31 C 11.259271 6.623474 13.446254 4.232193 10.808423 32 H 4.945082 4.212170 4.845078 5.688501 6.036409 33 H 3.200938 3.826933 6.131359 4.664275 3.871316 34 H 2.646437 4.615830 5.108659 6.064874 4.137498 35 H 6.403972 4.873250 5.722727 4.902775 6.523931 36 H 6.147268 5.781242 4.315747 6.398494 6.582056 37 H 7.005554 4.632303 5.935099 5.352402 7.591964 38 H 3.674879 5.668579 5.125126 5.630431 3.138569 39 H 4.680243 7.284715 3.372950 7.430687 4.273566 40 H 5.044403 8.517358 2.162736 9.989482 6.329232 41 H 5.767359 9.439578 2.145524 9.847002 5.532914 42 H 1.081130 6.952293 5.157148 8.219128 3.150568 43 H 7.618041 1.080610 9.826925 2.948441 8.470731 44 H 3.136696 8.482500 6.216920 8.509221 1.081487 45 H 9.018243 2.729621 11.352680 2.165551 9.438705 46 H 7.395847 4.042902 8.870595 2.147512 7.057191 47 H 10.758817 5.069038 13.205101 3.408739 10.799457 48 H 9.461223 5.900690 11.162488 3.409931 8.811444 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737274 4.985719 6.842643 6.223827 7.057535 34 H 7.087434 6.531990 8.309349 7.839594 8.647168 35 H 6.243208 4.689252 7.183883 5.876894 7.031757 36 H 7.694173 6.366661 8.754327 7.608180 8.721872 37 H 6.515643 5.540851 7.612565 6.793018 7.738453 38 H 6.950308 5.295633 7.808290 6.372817 7.561284 39 H 8.816590 7.037920 9.704904 8.114788 9.397450 40 H 11.155675 10.252746 12.394143 11.584677 12.596350 41 H 11.226105 9.504232 12.161905 10.585117 11.875161 42 H 9.192550 8.547989 10.311989 9.739910 10.566387 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622549 8.174572 10.336517 8.997639 10.053751 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375638 3.252963 0.000000 34 H 10.008983 2.605515 1.778923 0.000000 35 H 8.273439 3.059628 4.266718 4.747886 0.000000 36 H 10.001515 2.495852 4.718874 4.526875 1.776025 37 H 9.047404 2.476030 4.855840 4.878031 1.774296 38 H 8.729648 4.034592 2.598105 3.460080 3.490688 39 H 10.546905 4.319927 4.529529 4.581903 3.540352 40 H 13.954417 4.494531 6.149403 4.651211 6.434443 41 H 13.020487 5.807069 6.601173 6.116759 5.550741 42 H 11.839104 4.907537 3.584443 2.546365 6.838153 43 H 6.633717 5.144526 4.666044 5.396507 5.930009 44 H 11.033623 6.968096 4.765888 5.189771 7.119255 45 H 4.581221 6.840290 5.920894 7.093357 6.713323 46 H 4.596591 5.578242 4.518503 6.038769 3.823292 47 H 2.676191 8.953783 7.720525 9.141061 8.206128 48 H 2.676153 8.052311 6.726673 8.371809 6.088268 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174314 4.711905 2.413977 0.000000 40 H 4.929042 6.135530 6.056553 4.951112 0.000000 41 H 4.523037 6.289802 4.769809 2.498563 4.300578 42 H 6.410180 7.181038 4.505613 5.348155 4.682231 43 H 6.816212 5.593059 6.662760 8.345199 9.357186 44 H 7.267646 8.338406 3.663386 4.659111 7.148405 45 H 8.007990 6.736593 7.464760 9.317930 11.190502 46 H 5.532238 4.920548 4.403397 6.025992 9.500978 47 H 9.741796 8.530487 8.831863 10.759919 13.294363 48 H 7.851313 7.199945 6.471366 8.093536 11.928981 41 42 43 44 45 41 H 0.000000 42 H 6.227509 0.000000 43 H 10.484700 7.616162 0.000000 44 H 5.801605 4.167719 9.289876 0.000000 45 H 11.662311 9.219354 2.255152 10.080890 0.000000 46 H 8.488832 8.010659 4.795830 7.443670 4.298394 47 H 13.211271 11.115109 4.702438 11.253944 2.452105 48 H 10.531216 10.157208 6.345180 8.983259 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743430 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710315248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000001 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3400 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1146. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000022 -0.000001549 -0.000000993 2 9 -0.000000053 -0.000000406 -0.000000429 3 9 -0.000000392 0.000001969 -0.000000071 4 8 0.000000032 0.000000736 0.000000261 5 7 0.000000706 -0.000000319 0.000001408 6 7 -0.000000084 -0.000000362 -0.000000604 7 7 0.000000019 0.000000335 0.000001925 8 7 0.000000564 0.000000198 0.000002016 9 7 0.000000150 -0.000000516 0.000000046 10 6 0.000000048 0.000000242 0.000000041 11 6 -0.000000238 -0.000000004 -0.000000801 12 6 0.000000183 -0.000000267 0.000000686 13 6 -0.000000157 0.000000703 0.000000011 14 6 -0.000000514 0.000000705 -0.000001315 15 6 -0.000000150 -0.000000545 -0.000000849 16 6 -0.000000134 0.000000373 -0.000000174 17 6 -0.000000269 0.000001544 0.000000144 18 6 0.000000052 -0.000001015 -0.000000652 19 6 -0.000000214 0.000000774 -0.000000231 20 6 -0.000000320 0.000001987 0.000000202 21 6 0.000000709 -0.000000395 0.000001677 22 6 0.000000090 -0.000001773 -0.000001044 23 6 -0.000000296 0.000001601 -0.000000058 24 6 -0.000000045 -0.000000982 -0.000000593 25 6 0.000000611 0.000000862 0.000002583 26 6 0.000000133 -0.000001584 -0.000000678 27 6 -0.000000022 -0.000000213 -0.000000258 28 6 0.000000171 -0.000001492 -0.000000542 29 6 -0.000000031 -0.000000090 -0.000000103 30 6 0.000000072 -0.000000738 -0.000000225 31 6 0.000000044 -0.000000670 -0.000000062 32 1 -0.000000243 -0.000000317 -0.000001032 33 1 0.000000293 -0.000000677 0.000000649 34 1 0.000000264 -0.000000828 0.000000361 35 1 -0.000000463 0.000001013 -0.000001135 36 1 -0.000000582 0.000001104 -0.000001324 37 1 -0.000000596 0.000000456 -0.000001899 38 1 0.000000060 0.000000881 0.000000845 39 1 -0.000000253 0.000001857 0.000000381 40 1 -0.000000208 0.000000465 -0.000000412 41 1 -0.000000402 0.000002611 0.000000338 42 1 0.000000532 -0.000000839 0.000001637 43 1 0.000000154 -0.000002342 -0.000001040 44 1 0.000000592 0.000000919 0.000002904 45 1 0.000000176 -0.000002192 -0.000000882 46 1 -0.000000098 0.000000286 -0.000000190 47 1 0.000000196 -0.000001987 -0.000000611 48 1 -0.000000064 0.000000479 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002904 RMS 0.000000899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000056 Search for a local minimum. Step number 271 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 271 DE= 2.27D-11 DEPred=-1.63D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 271 270 269 268 267 266 265 264 263 262 RFO step: Lambda=-4.59608675D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 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D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000301 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.061658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595309 2.560101 2 9 0 -3.572669 -1.272250 1.666719 3 9 0 -6.950208 -1.307325 -1.571066 4 8 0 -0.926173 0.488279 -1.189494 5 7 0 -2.337239 2.045236 0.855954 6 7 0 1.552295 -0.731093 0.280559 7 7 0 -2.056174 2.825216 -0.211360 8 7 0 -3.813778 3.660746 0.926635 9 7 0 8.536327 1.812230 -1.368954 10 6 0 -1.598768 -0.113593 -0.111401 11 6 0 -0.842051 -1.436833 0.230538 12 6 0 -1.565810 0.843145 1.104091 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675955 -2.318605 -1.010132 15 6 0 0.497080 -1.198522 0.876673 16 6 0 -3.964460 -0.998944 0.401765 17 6 0 -3.519976 -0.193058 -1.784362 18 6 0 2.634596 -0.650797 1.128937 19 6 0 -5.275869 -1.299029 0.071129 20 6 0 -4.827798 -0.477000 -2.166569 21 6 0 -3.386770 2.555520 1.518526 22 6 0 2.388951 -1.078356 2.411135 23 6 0 -5.685241 -1.026165 -1.225821 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971888 3.777373 -0.126815 26 6 0 5.071616 -0.109720 1.399179 27 6 0 3.974859 0.359463 -0.700552 28 6 0 6.261755 0.388681 0.895828 29 6 0 5.160095 0.859934 -1.215729 30 6 0 6.313193 0.878185 -0.418284 31 6 0 7.538587 1.392830 -0.942203 32 1 0 -1.464043 -1.965961 0.958907 33 1 0 -0.528801 1.131600 1.293852 34 1 0 -1.974405 0.369044 1.996208 35 1 0 -0.042109 -1.822177 -1.746412 36 1 0 -1.646871 -2.529402 -1.465631 37 1 0 -0.212392 -3.269226 -0.733901 38 1 0 -1.187102 1.430076 -1.201687 39 1 0 -2.826933 0.228597 -2.503492 40 1 0 -5.949626 -1.729861 0.802070 41 1 0 -5.179905 -0.279711 -3.172796 42 1 0 -3.793320 2.101924 2.411728 43 1 0 3.058314 -1.114290 3.258708 44 1 0 -3.024253 4.579916 -0.849862 45 1 0 5.054352 -0.489740 2.415190 46 1 0 3.078589 0.343246 -1.310220 47 1 0 7.153849 0.399467 1.512833 48 1 0 5.198783 1.238056 -2.231838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439097 0.000000 3 F 8.755116 4.678916 0.000000 4 O 4.610432 4.273331 6.297522 0.000000 5 N 5.076689 3.631713 6.197546 2.932419 0.000000 6 N 2.562273 5.336623 8.720844 3.129014 4.813268 7 N 5.930688 4.755646 6.548150 2.773972 1.351490 8 N 7.158670 4.994028 6.384155 4.783389 2.189758 9 N 9.352237 12.859126 15.798900 9.556357 11.101304 10 C 3.861749 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089656 6.369625 2.393664 3.840773 12 C 3.673159 2.969668 6.385353 2.407405 1.449722 13 C 5.018745 2.372205 4.138974 2.420093 2.916998 14 C 3.916885 4.080605 6.379936 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307639 16 C 5.231487 1.352148 3.591915 3.738332 3.481546 17 C 6.260156 3.616268 3.612973 2.746981 3.657882 18 C 2.537916 6.261434 9.979455 4.399056 5.662354 19 C 6.538941 2.333991 2.345268 4.868624 4.520576 20 C 7.406455 4.111189 2.355565 4.136317 4.658348 21 C 5.961518 3.835146 6.096330 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138961 5.874715 23 C 7.499631 3.590307 1.341039 4.994356 4.997640 24 C 3.978994 7.641532 11.139098 5.197336 6.619284 25 C 7.073823 5.392254 6.615667 4.016513 2.090195 26 C 4.702538 8.726209 12.441096 6.559902 7.734989 27 C 4.976473 8.076610 11.085714 4.927045 6.716183 28 C 6.077493 10.003443 13.546881 7.484972 8.757195 29 C 6.293999 9.440120 12.307831 6.097661 7.868089 30 C 6.766618 10.329660 13.491596 7.290762 8.821319 31 C 8.191202 11.720458 14.751661 8.516544 10.059371 32 H 2.768307 2.329922 6.077217 3.305787 4.106431 33 H 3.272563 3.896493 7.442485 2.595916 2.072904 34 H 3.416612 2.314488 6.347776 3.355847 2.059477 35 H 4.387102 4.941330 6.929477 2.535731 5.195845 36 H 4.784280 3.885968 5.443342 3.114812 5.176261 37 H 3.821645 4.587194 7.067394 3.851739 5.940212 38 H 5.206647 4.606652 6.390868 0.977350 2.436211 39 H 6.469808 4.494366 4.497763 2.325277 3.850436 40 H 6.940890 2.570399 2.609880 5.841366 5.225285 41 H 8.361935 5.195118 2.599135 4.755789 5.451326 42 H 5.870001 3.462482 6.119769 4.877826 2.131624 43 H 2.446471 6.821240 11.114607 6.183112 6.698344 44 H 8.006807 6.393887 7.112866 4.610725 3.131518 45 H 4.433281 8.694712 12.675494 7.051025 7.968245 46 H 4.908832 7.463995 10.167064 4.009205 6.076205 47 H 6.775795 10.857095 14.537813 8.520400 9.655091 48 H 7.117698 9.921630 12.430348 6.258093 8.183985 6 7 8 9 10 6 N 0.000000 7 N 5.090222 0.000000 8 N 6.964223 2.254399 0.000000 9 N 7.613547 10.703609 12.696922 0.000000 10 C 3.234831 2.975871 4.497713 10.392804 0.000000 11 C 2.496691 4.453587 5.941467 10.053296 1.562212 12 C 3.588734 2.428883 3.608840 10.445490 1.547209 13 C 4.674937 3.425758 4.407559 11.835108 1.535057 14 C 3.025091 5.385344 7.024930 10.102411 2.553699 15 C 1.298968 4.888086 6.496036 8.873385 2.558503 16 C 5.524583 4.317601 4.691579 12.934752 2.577534 17 C 5.502846 3.705001 4.720978 12.228990 2.548756 18 C 1.377523 5.990191 7.759630 6.865595 4.443917 19 C 6.854943 5.239813 5.241086 14.231323 3.867771 20 C 6.838025 4.733854 5.264703 13.582217 3.844791 21 C 6.060425 2.199029 1.324461 12.290252 3.602468 22 C 2.315154 6.471050 7.945859 7.773982 4.816207 23 C 7.398525 5.388172 5.486582 14.502758 4.332896 24 C 2.454675 6.708608 8.609461 5.395591 5.555431 25 C 6.400035 1.323738 1.353564 11.740686 4.126174 26 C 3.744735 7.874838 9.663847 4.833288 6.839290 27 C 2.832086 6.533958 8.614469 4.833662 5.624606 28 C 4.879699 8.737878 10.593570 3.511325 7.940693 29 C 4.217400 7.546233 9.641818 3.511309 6.917334 30 C 5.073885 8.595351 10.588059 2.592014 7.979782 31 C 6.468531 9.728582 11.726559 1.163399 9.297892 32 H 3.329167 4.967447 6.097716 10.940799 2.143590 33 H 2.971085 2.732557 4.162031 9.472611 2.161034 34 H 4.073250 3.303456 3.919513 11.130256 2.194551 35 H 2.800215 5.292552 7.171688 9.324213 2.831203 36 H 4.064204 5.514767 6.981143 11.070530 2.769907 37 H 3.253516 6.388646 7.984477 10.137286 3.502508 38 H 3.791042 1.918971 4.050317 9.732374 1.934194 39 H 5.277271 3.548291 4.951695 11.529040 2.710643 40 H 7.586062 6.077396 5.799657 15.069924 4.730404 41 H 7.579705 5.307388 5.847977 13.991608 4.714264 42 H 6.414318 3.228223 2.153102 12.899523 4.011329 43 H 3.359212 7.329329 8.687070 7.745218 5.835018 44 H 7.101370 2.103291 2.150387 11.898595 4.960480 45 H 4.108443 8.273287 9.903841 5.634089 7.126651 46 H 2.452418 5.808051 7.969570 5.652281 4.850106 47 H 5.845860 9.678927 11.457243 3.494545 8.916819 48 H 4.846294 7.696480 9.852494 3.494774 7.247752 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069810 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814343 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438822 4.406865 2.451882 4.834032 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624960 6.123702 5.439586 22 C 3.914446 4.587010 6.197633 4.757828 2.438891 23 C 5.074063 5.088470 2.797945 5.177825 6.532326 24 C 4.942240 5.582788 7.052454 5.333108 3.584987 25 C 5.643745 3.478775 4.235299 6.573622 6.148191 26 C 6.172392 6.711964 8.344807 6.611999 4.731267 27 C 5.224580 5.847196 7.072565 5.375682 4.124306 28 C 7.364725 7.843513 9.450384 7.687256 5.979219 29 C 6.587305 7.114748 8.343131 6.648673 5.509908 30 C 7.548364 8.024808 9.455165 7.708304 6.310055 31 C 8.922859 9.347702 10.754834 9.014326 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579910 34 H 2.767853 1.089768 2.829549 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696819 1.092974 3.442986 37 H 2.164318 4.703355 4.012732 1.093103 2.717556 38 H 3.223274 2.409257 2.733547 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147799 5.092094 3.427727 5.607343 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873368 3.931633 6.400638 5.626444 43 H 4.948404 5.464106 7.199071 5.798115 3.498729 44 H 6.490804 4.461888 5.034053 7.289018 6.983627 45 H 6.359030 6.879107 8.609564 6.921994 4.861907 46 H 4.573186 5.258254 6.231624 4.612169 3.718028 47 H 8.303656 8.740502 10.432167 8.663666 6.875379 48 H 7.050532 7.552754 8.594971 6.975310 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299011 6.832943 4.530034 4.985245 22 C 6.664060 7.300779 1.373746 8.017094 8.567291 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274902 9.174914 25 C 4.906914 4.337302 7.253845 5.578295 5.069980 26 C 9.134343 9.162824 2.510949 10.499935 10.528431 27 C 8.129769 7.592923 2.482733 9.429849 8.963015 28 C 10.331751 10.158942 3.780362 11.689537 11.537152 29 C 9.451413 8.762178 3.762700 10.734359 10.121734 30 C 10.479802 9.985237 4.273612 11.801956 11.358464 31 C 11.825689 11.203397 5.702207 13.133288 12.566735 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491910 3.634724 5.471532 5.748346 34 H 2.893779 4.122797 4.799493 4.169899 5.117260 35 H 4.547220 3.840707 4.099331 5.565015 4.988873 36 H 3.346743 3.011414 5.347139 4.128568 3.849931 37 H 4.530113 4.637499 4.293212 5.492590 5.581312 38 H 4.023047 2.901099 4.936317 5.078001 4.221682 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699274 4.790495 7.109229 4.386666 5.355540 43 H 7.582531 8.339972 2.220425 8.924875 9.593255 44 H 5.794328 4.888795 7.956041 6.362390 5.528010 45 H 9.254844 9.552140 2.745106 10.623702 10.892639 46 H 7.371356 6.637281 2.671093 8.625669 7.994816 47 H 11.260853 11.187186 4.655543 12.627799 12.564476 48 H 9.793112 8.846756 4.630079 11.020835 10.172414 21 22 23 24 25 21 C 0.000000 22 C 6.881916 0.000000 23 C 5.063879 8.855662 0.000000 24 C 7.827610 2.538461 9.809946 0.000000 25 C 2.090980 7.665369 5.625307 7.948180 0.000000 26 C 8.869163 3.026385 11.110377 1.403718 9.062897 27 C 7.996284 3.776907 9.773096 1.403218 7.763284 28 C 9.908431 4.409872 12.216133 2.425840 9.888842 29 C 9.132364 4.958865 11.008123 2.426748 8.707831 30 C 10.032646 5.218557 12.175430 2.803577 9.731546 31 C 11.259240 6.623473 13.446249 4.232192 10.808376 32 H 4.945083 4.212170 4.845076 5.688502 6.036413 33 H 3.200940 3.826944 6.131360 4.664266 3.871316 34 H 2.646438 4.615843 5.108657 6.064870 4.137499 35 H 6.403968 4.873245 5.722726 4.902779 6.523930 36 H 6.147266 5.781237 4.315746 6.398497 6.582060 37 H 7.005553 4.632293 5.935098 5.352407 7.591965 38 H 3.674877 5.668586 5.125129 5.630422 3.138569 39 H 4.680237 7.284719 3.372950 7.430685 4.273573 40 H 5.044406 8.517360 2.162736 9.989480 6.329248 41 H 5.767354 9.439581 2.145524 9.847000 5.532926 42 H 1.081130 6.952313 5.157138 8.219124 3.150568 43 H 7.618061 1.080610 9.826928 2.948439 8.470742 44 H 3.136696 8.482507 6.216940 8.509198 1.081487 45 H 9.018324 2.729624 11.352690 2.165551 9.438780 46 H 7.395731 4.042899 8.870576 2.147512 7.057049 47 H 10.758869 5.069039 13.205108 3.408739 10.799502 48 H 9.461113 5.900687 11.162470 3.409931 8.811306 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522894 8.394714 33 H 5.737303 4.985659 6.842661 6.223772 7.057515 34 H 7.087459 6.531948 8.309366 7.839554 8.647155 35 H 6.243192 4.689286 7.183873 5.876926 7.031767 36 H 7.694158 6.366689 8.754317 7.608208 8.721881 37 H 6.515616 5.540899 7.612547 6.793065 7.738468 38 H 6.950326 5.295582 7.808300 6.372768 7.561266 39 H 8.816597 7.037904 9.704909 8.114773 9.397445 40 H 11.155680 10.252734 12.394146 11.584664 12.596345 41 H 11.226110 9.504222 12.161909 10.585107 11.875157 42 H 9.192591 8.547928 10.312018 9.739848 10.566368 43 H 2.918972 4.322933 4.254899 5.323122 5.299478 44 H 9.622576 8.174477 10.336529 8.997537 10.053705 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375616 3.252960 0.000000 34 H 10.008967 2.605516 1.778922 0.000000 35 H 8.273450 3.059628 4.266717 4.747886 0.000000 36 H 10.001526 2.495851 4.718873 4.526875 1.776026 37 H 9.047421 2.476030 4.855838 4.878031 1.774296 38 H 8.729626 4.034592 2.598108 3.460081 3.490685 39 H 10.546899 4.319926 4.529531 4.581902 3.540351 40 H 13.954411 4.494530 6.149403 4.651210 6.434442 41 H 13.020483 5.807068 6.601175 6.116757 5.550740 42 H 11.839079 4.907537 3.584447 2.546367 6.838150 43 H 6.633714 5.144525 4.666055 5.396522 5.930005 44 H 11.033569 6.968100 4.765887 5.189772 7.119254 45 H 4.581221 6.840283 5.920958 7.093412 6.713288 46 H 4.596591 5.578251 4.518402 6.038698 3.823359 47 H 2.676191 8.953779 7.720562 9.141094 8.206107 48 H 2.676153 8.052318 6.726592 8.371749 6.088317 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174313 4.711905 2.413979 0.000000 40 H 4.929040 6.135528 6.056556 4.951112 0.000000 41 H 4.523036 6.289801 4.769813 2.498564 4.300578 42 H 6.410175 7.181036 4.505610 5.348145 4.682226 43 H 6.816207 5.593048 6.662768 8.345204 9.357189 44 H 7.267651 8.338407 3.663386 4.659121 7.148425 45 H 8.007957 6.736535 7.464801 9.317945 11.190514 46 H 5.532289 4.920635 4.403305 6.025963 9.500958 47 H 9.741776 8.530453 8.831888 10.759929 13.294370 48 H 7.851356 7.200015 6.471292 8.093511 11.928963 41 42 43 44 45 41 H 0.000000 42 H 6.227497 0.000000 43 H 10.484704 7.616187 0.000000 44 H 5.801623 4.167719 9.289885 0.000000 45 H 11.662320 9.219439 2.255162 10.080964 0.000000 46 H 8.488815 8.010555 4.795824 7.443519 4.298394 47 H 13.211279 11.115165 4.702441 11.253988 2.452106 48 H 10.531200 10.157111 6.345174 8.983107 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743424 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711026436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000001 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3400 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2612 2126. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000042 -0.000001611 -0.000001127 2 9 -0.000000022 -0.000000385 -0.000000379 3 9 -0.000000382 0.000001984 -0.000000060 4 8 -0.000000190 0.000000923 0.000000375 5 7 0.000000046 0.000000087 0.000001277 6 7 -0.000000116 -0.000000443 -0.000000691 7 7 0.000000828 0.000000552 0.000001593 8 7 0.000000742 -0.000000082 0.000002892 9 7 0.000000080 -0.000000576 0.000000069 10 6 -0.000000152 0.000000393 0.000000046 11 6 -0.000000188 0.000000003 -0.000000784 12 6 0.000000284 -0.000000515 0.000000467 13 6 -0.000000114 0.000000816 0.000000008 14 6 -0.000000452 0.000000652 -0.000001313 15 6 -0.000000067 -0.000000617 -0.000000747 16 6 -0.000000129 0.000000400 -0.000000251 17 6 -0.000000207 0.000001589 0.000000265 18 6 -0.000000049 -0.000001097 -0.000000788 19 6 -0.000000210 0.000000785 -0.000000253 20 6 -0.000000328 0.000001983 0.000000157 21 6 0.000000357 -0.000000274 0.000001846 22 6 0.000000056 -0.000001712 -0.000000816 23 6 -0.000000320 0.000001560 -0.000000024 24 6 0.000000108 -0.000000927 -0.000000516 25 6 0.000000489 0.000000161 0.000002221 26 6 0.000000088 -0.000001589 -0.000000662 27 6 -0.000000053 -0.000000224 -0.000000306 28 6 0.000000103 -0.000001477 -0.000000469 29 6 -0.000000005 -0.000000127 -0.000000156 30 6 0.000000069 -0.000000747 -0.000000250 31 6 0.000000173 -0.000000586 -0.000000097 32 1 -0.000000192 -0.000000322 -0.000001027 33 1 0.000000300 -0.000000631 0.000000624 34 1 0.000000242 -0.000000838 0.000000354 35 1 -0.000000514 0.000000991 -0.000001058 36 1 -0.000000550 0.000001078 -0.000001339 37 1 -0.000000612 0.000000447 -0.000001915 38 1 0.000000096 0.000000854 0.000000920 39 1 -0.000000245 0.000001880 0.000000354 40 1 -0.000000192 0.000000468 -0.000000417 41 1 -0.000000397 0.000002617 0.000000323 42 1 0.000000604 -0.000000728 0.000001435 43 1 0.000000162 -0.000002323 -0.000001013 44 1 0.000000615 0.000000993 0.000002836 45 1 0.000000154 -0.000002129 -0.000000886 46 1 -0.000000110 0.000000252 -0.000000206 47 1 0.000000220 -0.000001958 -0.000000591 48 1 -0.000000063 0.000000453 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002892 RMS 0.000000899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000063 Search for a local minimum. Step number 272 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 272 DE= -1.50D-11 DEPred=-2.06D-11 R= 7.28D-01 Trust test= 7.28D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 272 271 270 269 268 267 266 265 264 263 RFO step: Lambda=-5.62981949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 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0.00979 D103 0.00348 0.00000 0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 0.00000 -0.00001 -0.00001 -3.13266 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14085 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 0.00001 0.00001 3.13437 D112 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.411125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595297 2.560094 2 9 0 -3.572667 -1.272265 1.666708 3 9 0 -6.950205 -1.307315 -1.571079 4 8 0 -0.926176 0.488300 -1.189487 5 7 0 -2.337250 2.045227 0.855977 6 7 0 1.552300 -0.731095 0.280550 7 7 0 -2.056197 2.825216 -0.211333 8 7 0 -3.813795 3.660731 0.926682 9 7 0 8.536345 1.812190 -1.368965 10 6 0 -1.598769 -0.113586 -0.111400 11 6 0 -0.842048 -1.436829 0.230525 12 6 0 -1.565814 0.843139 1.104101 13 6 0 -3.049142 -0.441380 -0.492669 14 6 0 -0.675949 -2.318588 -1.010153 15 6 0 0.497083 -1.198520 0.876662 16 6 0 -3.964458 -0.998947 0.401756 17 6 0 -3.519976 -0.193039 -1.784363 18 6 0 2.634597 -0.650793 1.128932 19 6 0 -5.275867 -1.299032 0.071117 20 6 0 -4.827797 -0.476980 -2.166574 21 6 0 -3.386778 2.555502 1.518562 22 6 0 2.388947 -1.078343 2.411132 23 6 0 -5.685239 -1.026156 -1.225831 24 6 0 3.909278 -0.131163 0.612458 25 6 0 -2.971916 3.777367 -0.126775 26 6 0 5.071597 -0.109638 1.399207 27 6 0 3.974889 0.359374 -0.700588 28 6 0 6.261740 0.388753 0.895853 29 6 0 5.160128 0.859833 -1.215767 30 6 0 6.313204 0.878164 -0.418292 31 6 0 7.538602 1.392800 -0.942212 32 1 0 -1.464038 -1.965966 0.958889 33 1 0 -0.528806 1.131598 1.293862 34 1 0 -1.974404 0.369027 1.996214 35 1 0 -0.042104 -1.822151 -1.746429 36 1 0 -1.646864 -2.529383 -1.465655 37 1 0 -0.212384 -3.269210 -0.733931 38 1 0 -1.187111 1.430095 -1.201670 39 1 0 -2.826934 0.228625 -2.503488 40 1 0 -5.949624 -1.729873 0.802053 41 1 0 -5.179904 -0.279682 -3.172799 42 1 0 -3.793318 2.101899 2.411765 43 1 0 3.058307 -1.114278 3.258707 44 1 0 -3.024291 4.579914 -0.849817 45 1 0 5.054312 -0.489581 2.415246 46 1 0 3.078636 0.343094 -1.310280 47 1 0 7.153815 0.399603 1.512884 48 1 0 5.198837 1.237885 -2.231901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439091 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610424 4.273331 6.297521 0.000000 5 N 5.076670 3.631706 6.197539 2.932418 0.000000 6 N 2.562273 5.336627 8.720846 3.129022 4.813282 7 N 5.930673 4.755636 6.548133 2.773970 1.351490 8 N 7.158647 4.994019 6.384149 4.783392 2.189757 9 N 9.352238 12.859135 15.798906 9.556370 11.101340 10 C 3.861740 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089658 6.369626 2.393665 3.840773 12 C 3.673140 2.969667 6.385352 2.407404 1.449722 13 C 5.018738 2.372205 4.138974 2.420092 2.916994 14 C 3.916893 4.080607 6.379937 2.823720 5.028443 15 C 1.749970 4.146381 7.839985 3.023243 4.307640 16 C 5.231481 1.352149 3.591915 3.738331 3.481540 17 C 6.260150 3.616268 3.612973 2.746980 3.657878 18 C 2.537916 6.261435 9.979455 4.399057 5.662358 19 C 6.538937 2.333992 2.345268 4.868623 4.520569 20 C 7.406450 4.111189 2.355565 4.136316 4.658344 21 C 5.961493 3.835140 6.096331 4.202549 1.341979 22 C 1.712089 6.011041 10.155304 5.138955 5.874703 23 C 7.499627 3.590308 1.341039 4.994355 4.997634 24 C 3.978994 7.641536 11.139100 5.197341 6.619297 25 C 7.073805 5.392241 6.615648 4.016512 2.090194 26 C 4.702538 8.726200 12.441092 6.559889 7.734957 27 C 4.976474 8.076629 11.085725 4.927076 6.716256 28 C 6.077493 10.003438 13.546878 7.484964 8.757176 29 C 6.294000 9.440139 12.307842 6.097690 7.868162 30 C 6.766619 10.329667 13.491600 7.290773 8.821347 31 C 8.191203 11.720467 14.751665 8.516556 10.059404 32 H 2.768309 2.329924 6.077219 3.305788 4.106429 33 H 3.272547 3.896494 7.442483 2.595912 2.072904 34 H 3.416590 2.314489 6.347779 3.355845 2.059476 35 H 4.387109 4.941331 6.929478 2.535735 5.195847 36 H 4.784287 3.885970 5.443344 3.114815 5.176260 37 H 3.821660 4.587196 7.067396 3.851742 5.940212 38 H 5.206636 4.606649 6.390863 0.977350 2.436210 39 H 6.469802 4.494366 4.497763 2.325277 3.850434 40 H 6.940887 2.570400 2.609880 5.841365 5.225278 41 H 8.361931 5.195118 2.599135 4.755788 5.451322 42 H 5.869973 3.462481 6.119781 4.877830 2.131624 43 H 2.446470 6.821235 11.114604 6.183105 6.698330 44 H 8.006790 6.393873 7.112840 4.610723 3.131517 45 H 4.433280 8.694693 12.675485 7.050999 7.968172 46 H 4.908833 7.464026 10.167080 4.009264 6.076327 47 H 6.775794 10.857082 14.537806 8.520384 9.655047 48 H 7.117699 9.921658 12.430364 6.258138 8.184095 6 7 8 9 10 6 N 0.000000 7 N 5.090240 0.000000 8 N 6.964237 2.254400 0.000000 9 N 7.613546 10.703657 12.696971 0.000000 10 C 3.234838 2.975868 4.497714 10.392816 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588744 2.428883 3.608839 10.445513 1.547208 13 C 4.674941 3.425747 4.407558 11.835117 1.535057 14 C 3.025086 5.385342 7.024931 10.102398 2.553700 15 C 1.298968 4.888090 6.496036 8.873385 2.558504 16 C 5.524587 4.317588 4.691572 12.934761 2.577534 17 C 5.502850 3.704988 4.720979 12.228998 2.548756 18 C 1.377523 5.990200 7.759633 6.865596 4.443918 19 C 6.854946 5.239798 5.241078 14.231330 3.867771 20 C 6.838028 4.733839 5.264702 13.582223 3.844791 21 C 6.060436 2.199030 1.324460 12.290289 3.602470 22 C 2.315154 6.471043 7.945843 7.773983 4.816201 23 C 7.398528 5.388156 5.486577 14.502764 4.332895 24 C 2.454675 6.708629 8.609475 5.395591 5.555435 25 C 6.400053 1.323738 1.353565 11.740743 4.126171 26 C 3.744737 7.874812 9.663807 4.833288 6.839279 27 C 2.832083 6.534045 8.614555 4.833662 5.624633 28 C 4.879701 8.737865 10.593545 3.511325 7.940686 29 C 4.217398 7.546321 9.641910 3.511309 6.917359 30 C 5.073885 8.595389 10.588095 2.592014 7.979791 31 C 6.468531 9.728626 11.726602 1.163399 9.297903 32 H 3.329166 4.967444 6.097714 10.940797 2.143591 33 H 2.971099 2.732559 4.162029 9.472635 2.161034 34 H 4.073256 3.303456 3.919511 11.130274 2.194551 35 H 2.800209 5.292552 7.171692 9.324200 2.831204 36 H 4.064200 5.514763 6.981145 11.070518 2.769908 37 H 3.253507 6.388645 7.984478 10.137266 3.502509 38 H 3.791054 1.918968 4.050320 9.732399 1.934193 39 H 5.277274 3.548281 4.951699 11.529047 2.710643 40 H 7.586065 6.077381 5.799647 15.069931 4.730403 41 H 7.579707 5.307373 5.847978 13.991613 4.714263 42 H 6.414325 3.228223 2.153102 12.899553 4.011332 43 H 3.359212 7.329321 8.687050 7.745222 5.835012 44 H 7.101390 2.103291 2.150387 11.898661 4.960476 45 H 4.108448 8.273218 9.903748 5.634089 7.126626 46 H 2.452412 5.808194 7.969713 5.652281 4.850153 47 H 5.845862 9.678887 11.457184 3.494545 8.916804 48 H 4.846290 7.696611 9.852632 3.494775 7.247789 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069812 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814345 4.491182 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458240 5.914249 4.279830 2.220949 19 C 4.438824 4.406864 2.451882 4.834034 5.829748 20 C 4.749062 4.804223 2.442711 4.686861 6.175455 21 C 4.906466 2.533748 3.624962 6.123704 5.439586 22 C 3.914446 4.586998 6.197628 4.757834 2.438891 23 C 5.074064 5.088469 2.797945 5.177826 6.532327 24 C 4.942240 5.582796 7.052457 5.333105 3.584987 25 C 5.643743 3.478774 4.235288 6.573620 6.148194 26 C 6.172395 6.711937 8.344799 6.612017 4.731269 27 C 5.224576 5.847249 7.072585 5.375649 4.124304 28 C 7.364727 7.843496 9.450378 7.687268 5.979220 29 C 6.587301 7.114799 8.343150 6.648642 5.509907 30 C 7.548364 8.024826 9.455172 7.708294 6.310055 31 C 8.922858 9.347722 10.754843 9.014315 7.720508 32 H 1.094245 2.814697 2.635135 2.150012 2.107541 33 H 2.797432 1.092979 3.466706 4.151376 2.579913 34 H 2.767852 1.089768 2.829551 4.236449 3.133504 35 H 2.167193 4.189389 3.538463 1.091014 2.749590 36 H 2.172195 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012734 1.093103 2.717557 38 H 3.223275 2.409255 2.733544 3.788217 3.750412 39 H 3.766741 3.870756 2.131121 3.653091 4.950883 40 H 5.147801 5.092093 3.427727 5.607345 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931641 6.400642 5.626442 43 H 4.948403 5.464092 7.199066 5.798121 3.498729 44 H 6.490803 4.461887 5.034041 7.289015 6.983631 45 H 6.359037 6.879049 8.609545 6.922032 4.861911 46 H 4.573179 5.258345 6.231658 4.612108 3.718025 47 H 8.303659 8.740467 10.432154 8.663688 6.875381 48 H 7.050526 7.552829 8.595000 6.975262 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299016 6.832943 4.530032 4.985249 22 C 6.664057 7.300775 1.373746 8.017091 8.567287 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806561 1.470228 9.274905 9.174916 25 C 4.906900 4.337291 7.253853 5.578278 5.069965 26 C 9.134336 9.162817 2.510949 10.499929 10.528425 27 C 8.129787 7.592939 2.482733 9.429864 8.963029 28 C 10.331746 10.158937 3.780363 11.689533 11.537148 29 C 9.451430 8.762195 3.762700 10.734374 10.121747 30 C 10.479808 9.985242 4.273612 11.801961 11.358469 31 C 11.825697 11.203404 5.702208 13.133294 12.566740 32 H 2.738179 3.859479 4.307831 3.970262 4.827056 33 H 4.139902 4.491907 3.634727 5.471532 5.748344 34 H 2.893781 4.122799 4.799490 4.169902 5.117263 35 H 4.547222 3.840708 4.099331 5.565016 4.988874 36 H 3.346745 3.011416 5.347139 4.128571 3.849932 37 H 4.530115 4.637500 4.293213 5.492593 5.581313 38 H 4.023043 2.901095 4.936320 5.077997 4.221678 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699280 4.790506 7.109224 4.386675 5.355553 43 H 7.582526 8.339967 2.220426 8.924871 9.593251 44 H 5.794312 4.888779 7.956052 6.362368 5.527989 45 H 9.254827 9.552124 2.745107 10.623689 10.892626 46 H 7.371385 6.637309 2.671093 8.625692 7.994839 47 H 11.260842 11.187175 4.655543 12.627790 12.564468 48 H 9.793138 8.846781 4.630079 11.020856 10.172434 21 22 23 24 25 21 C 0.000000 22 C 6.881897 0.000000 23 C 5.063881 8.855659 0.000000 24 C 7.827620 2.538461 9.809948 0.000000 25 C 2.090980 7.665360 5.625289 7.948201 0.000000 26 C 8.869123 3.026383 11.110372 1.403718 9.062866 27 C 7.996359 3.776909 9.773108 1.403218 7.763378 28 C 9.908404 4.409871 12.216129 2.425840 9.888826 29 C 9.132440 4.958868 11.008136 2.426748 8.707930 30 C 10.032673 5.218559 12.175435 2.803578 9.731589 31 C 11.259273 6.623474 13.446255 4.232193 10.808427 32 H 4.945082 4.212170 4.845078 5.688501 6.036409 33 H 3.200937 3.826932 6.131359 4.664276 3.871316 34 H 2.646436 4.615828 5.108660 6.064873 4.137498 35 H 6.403972 4.873250 5.722727 4.902775 6.523931 36 H 6.147269 5.781242 4.315748 6.398494 6.582056 37 H 7.005554 4.632304 5.935100 5.352401 7.591964 38 H 3.674879 5.668579 5.125125 5.630432 3.138569 39 H 4.680243 7.284714 3.372950 7.430688 4.273565 40 H 5.044403 8.517358 2.162736 9.989483 6.329230 41 H 5.767359 9.439578 2.145524 9.847002 5.532912 42 H 1.081130 6.952290 5.157150 8.219128 3.150568 43 H 7.618039 1.080610 9.826925 2.948441 8.470730 44 H 3.136696 8.482500 6.216917 8.509223 1.081487 45 H 9.018236 2.729621 11.352679 2.165551 9.438700 46 H 7.395856 4.042902 8.870597 2.147512 7.057201 47 H 10.758813 5.069038 13.205100 3.408739 10.799454 48 H 9.461230 5.900690 11.162489 3.409931 8.811454 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737271 4.985723 6.842641 6.223831 7.057535 34 H 7.087431 6.531992 8.309347 7.839596 8.647168 35 H 6.243209 4.689250 7.183884 5.876892 7.031756 36 H 7.694175 6.366659 8.754328 7.608178 8.721871 37 H 6.515645 5.540847 7.612566 6.793015 7.738452 38 H 6.950307 5.295637 7.808289 6.372821 7.561286 39 H 8.816589 7.037921 9.704903 8.114790 9.397450 40 H 11.155674 10.252747 12.394143 11.584678 12.596351 41 H 11.226104 9.504233 12.161905 10.585118 11.875161 42 H 9.192546 8.547993 10.311986 9.739914 10.566388 43 H 2.918969 4.322938 4.254899 5.323128 5.299481 44 H 9.622547 8.174579 10.336516 8.997647 10.053755 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375639 3.252963 0.000000 34 H 10.008983 2.605515 1.778923 0.000000 35 H 8.273438 3.059628 4.266718 4.747886 0.000000 36 H 10.001515 2.495852 4.718874 4.526875 1.776025 37 H 9.047403 2.476030 4.855840 4.878031 1.774296 38 H 8.729649 4.034592 2.598104 3.460080 3.490688 39 H 10.546906 4.319927 4.529528 4.581904 3.540352 40 H 13.954418 4.494532 6.149403 4.651212 6.434444 41 H 13.020488 5.807069 6.601173 6.116759 5.550741 42 H 11.839105 4.907537 3.584443 2.546365 6.838154 43 H 6.633718 5.144526 4.666043 5.396505 5.930010 44 H 11.033628 6.968095 4.765888 5.189771 7.119255 45 H 4.581221 6.840291 5.920889 7.093352 6.713325 46 H 4.596591 5.578241 4.518510 6.038774 3.823288 47 H 2.676191 8.953783 7.720522 9.141058 8.206130 48 H 2.676153 8.052311 6.726678 8.371813 6.088264 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174314 4.711906 2.413976 0.000000 40 H 4.929042 6.135530 6.056552 4.951112 0.000000 41 H 4.523037 6.289802 4.769809 2.498563 4.300578 42 H 6.410181 7.181038 4.505613 5.348156 4.682232 43 H 6.816213 5.593060 6.662760 8.345199 9.357186 44 H 7.267645 8.338406 3.663385 4.659110 7.148402 45 H 8.007993 6.736597 7.464757 9.317929 11.190501 46 H 5.532234 4.920542 4.403404 6.025994 9.500980 47 H 9.741797 8.530490 8.831861 10.759918 13.294362 48 H 7.851309 7.199940 6.471372 8.093538 11.928983 41 42 43 44 45 41 H 0.000000 42 H 6.227511 0.000000 43 H 10.484700 7.616159 0.000000 44 H 5.801602 4.167719 9.289876 0.000000 45 H 11.662310 9.219346 2.255152 10.080885 0.000000 46 H 8.488834 8.010666 4.795830 7.443681 4.298394 47 H 13.211271 11.115104 4.702438 11.253942 2.452105 48 H 10.531218 10.157215 6.345181 8.983270 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743431 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710416158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000001 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1558 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2414. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1655 988. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001546 -0.000000977 2 9 -0.000000048 -0.000000405 -0.000000448 3 9 -0.000000398 0.000001965 -0.000000074 4 8 0.000000077 0.000000712 0.000000242 5 7 0.000000769 -0.000000359 0.000001444 6 7 -0.000000083 -0.000000357 -0.000000599 7 7 -0.000000075 0.000000322 0.000001966 8 7 0.000000560 0.000000229 0.000001929 9 7 0.000000151 -0.000000513 0.000000047 10 6 0.000000069 0.000000222 0.000000033 11 6 -0.000000251 -0.000000001 -0.000000802 12 6 0.000000172 -0.000000248 0.000000717 13 6 -0.000000173 0.000000682 0.000000019 14 6 -0.000000523 0.000000715 -0.000001316 15 6 -0.000000156 -0.000000528 -0.000000859 16 6 -0.000000124 0.000000372 -0.000000159 17 6 -0.000000272 0.000001536 0.000000132 18 6 0.000000057 -0.000001003 -0.000000642 19 6 -0.000000212 0.000000772 -0.000000228 20 6 -0.000000317 0.000001989 0.000000204 21 6 0.000000741 -0.000000422 0.000001653 22 6 0.000000090 -0.000001781 -0.000001063 23 6 -0.000000295 0.000001607 -0.000000060 24 6 -0.000000057 -0.000000989 -0.000000601 25 6 0.000000621 0.000000945 0.000002604 26 6 0.000000140 -0.000001582 -0.000000679 27 6 -0.000000021 -0.000000213 -0.000000256 28 6 0.000000176 -0.000001494 -0.000000546 29 6 -0.000000035 -0.000000086 -0.000000099 30 6 0.000000068 -0.000000740 -0.000000218 31 6 0.000000045 -0.000000672 -0.000000065 32 1 -0.000000255 -0.000000317 -0.000001029 33 1 0.000000294 -0.000000685 0.000000654 34 1 0.000000264 -0.000000826 0.000000362 35 1 -0.000000457 0.000001016 -0.000001143 36 1 -0.000000586 0.000001107 -0.000001322 37 1 -0.000000595 0.000000457 -0.000001896 38 1 0.000000055 0.000000890 0.000000829 39 1 -0.000000257 0.000001852 0.000000386 40 1 -0.000000210 0.000000465 -0.000000412 41 1 -0.000000404 0.000002611 0.000000338 42 1 0.000000527 -0.000000850 0.000001655 43 1 0.000000154 -0.000002345 -0.000001042 44 1 0.000000590 0.000000912 0.000002911 45 1 0.000000177 -0.000002198 -0.000000882 46 1 -0.000000096 0.000000289 -0.000000188 47 1 0.000000194 -0.000001989 -0.000000613 48 1 -0.000000063 0.000000482 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002911 RMS 0.000000901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000070 Search for a local minimum. Step number 273 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 273 DE= 1.86D-11 DEPred=-2.41D-11 R=-7.73D-01 Trust test=-7.73D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 273 272 271 270 269 268 267 266 265 264 RFO step: Lambda=-6.91821921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47490 0.52510 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 -0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 0.00000 -0.00000 2.55395 R8 2.73958 0.00000 -0.00000 0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 -0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 -0.00000 0.00000 2.19851 R16 2.95215 -0.00000 -0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 -0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 -0.00000 0.00000 2.89342 R20 2.84563 -0.00000 -0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 -0.00000 0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 -0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 -0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 -0.00000 0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 -0.00000 0.00000 -0.00000 2.77833 R34 2.62129 0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 -0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 -0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 -0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 0.00000 2.05015 R45 2.61893 -0.00000 -0.00000 0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 0.00000 2.04864 R47 2.65178 -0.00000 -0.00000 0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 -0.00000 0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 -0.00000 0.00000 0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 -0.00000 0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 -0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 -0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 -0.00000 0.00000 2.27437 A6 1.95691 0.00000 -0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 -0.00000 -0.00000 0.00000 -0.00000 1.87413 A10 1.90443 0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 0.00000 -0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 -0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 0.00000 1.92548 A15 1.94227 -0.00000 -0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 -0.00000 0.00000 1.85453 A18 1.92022 0.00000 -0.00000 0.00000 -0.00000 1.92022 A19 1.89921 0.00000 -0.00000 0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 -0.00000 -0.00000 0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 0.00000 1.87690 A24 1.89632 -0.00000 0.00000 -0.00000 0.00000 1.89632 A25 1.94563 -0.00000 -0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 0.00000 -0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 -0.00000 -0.00000 0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 -0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 -0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 -0.00000 0.00000 1.89927 A34 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 -0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 -0.00000 0.00000 2.08306 A40 2.04180 -0.00000 -0.00000 0.00000 -0.00000 2.04180 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 -0.00000 0.00000 2.13449 A43 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 0.00000 -0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 -0.00000 -0.00000 0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 -0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 -0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 -0.00000 0.00000 1.92709 A55 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0.00000 0.00000 2.07413 A74 2.09833 -0.00000 -0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 -0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 0.00000 -0.00000 0.00000 2.09331 A78 2.09050 0.00000 -0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 -0.00000 -0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 0.00000 0.00000 -0.00000 0.00000 2.09201 A82 2.09502 0.00000 -0.00000 0.00000 -0.00000 2.09502 A83 2.09616 -0.00000 -0.00000 0.00000 -0.00000 2.09616 A84 3.14178 -0.00000 -0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 -0.00000 0.00000 -0.00000 0.00700 D2 3.12069 -0.00000 -0.00000 0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 -0.00000 0.00000 -0.00413 D4 3.13417 0.00000 -0.00000 0.00000 -0.00000 3.13417 D5 -2.80321 -0.00000 0.00000 -0.00000 0.00000 -2.80321 D6 -0.72353 -0.00000 0.00000 -0.00000 0.00000 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-3.13999 D115 3.14000 -0.00000 -0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 -0.00000 0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 -0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 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 0.000026 0.000004 NO Predicted change in Energy=-2.138654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595303 2.560097 2 9 0 -3.572668 -1.272257 1.666714 3 9 0 -6.950207 -1.307321 -1.571072 4 8 0 -0.926174 0.488289 -1.189491 5 7 0 -2.337244 2.045232 0.855965 6 7 0 1.552297 -0.731094 0.280555 7 7 0 -2.056185 2.825216 -0.211347 8 7 0 -3.813786 3.660739 0.926658 9 7 0 8.536336 1.812211 -1.368959 10 6 0 -1.598768 -0.113590 -0.111400 11 6 0 -0.842050 -1.436831 0.230531 12 6 0 -1.565812 0.843142 1.104096 13 6 0 -3.049143 -0.441384 -0.492667 14 6 0 -0.675953 -2.318597 -1.010142 15 6 0 0.497081 -1.198521 0.876668 16 6 0 -3.964459 -0.998946 0.401761 17 6 0 -3.519976 -0.193049 -1.784363 18 6 0 2.634597 -0.650795 1.128935 19 6 0 -5.275868 -1.299031 0.071123 20 6 0 -4.827798 -0.476991 -2.166571 21 6 0 -3.386774 2.555512 1.518543 22 6 0 2.388949 -1.078350 2.411133 23 6 0 -5.685240 -1.026161 -1.225825 24 6 0 3.909276 -0.131163 0.612460 25 6 0 -2.971901 3.777370 -0.126796 26 6 0 5.071607 -0.109681 1.399192 27 6 0 3.974873 0.359421 -0.700569 28 6 0 6.261748 0.388715 0.895840 29 6 0 5.160111 0.859886 -1.215747 30 6 0 6.313199 0.878175 -0.418288 31 6 0 7.538594 1.392816 -0.942208 32 1 0 -1.464041 -1.965964 0.958898 33 1 0 -0.528803 1.131599 1.293857 34 1 0 -1.974405 0.369036 1.996211 35 1 0 -0.042107 -1.822164 -1.746420 36 1 0 -1.646868 -2.529393 -1.465642 37 1 0 -0.212388 -3.269219 -0.733915 38 1 0 -1.187107 1.430085 -1.201679 39 1 0 -2.826933 0.228610 -2.503490 40 1 0 -5.949625 -1.729867 0.802062 41 1 0 -5.179904 -0.279697 -3.172797 42 1 0 -3.793320 2.101912 2.411746 43 1 0 3.058310 -1.114284 3.258708 44 1 0 -3.024271 4.579915 -0.849841 45 1 0 5.054333 -0.489664 2.415217 46 1 0 3.078611 0.343174 -1.310249 47 1 0 7.153833 0.399532 1.512858 48 1 0 5.198809 1.237975 -2.231868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610428 4.273331 6.297522 0.000000 5 N 5.076680 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336625 8.720845 3.129018 4.813275 7 N 5.930681 4.755641 6.548142 2.773971 1.351490 8 N 7.158659 4.994024 6.384153 4.783390 2.189757 9 N 9.352238 12.859130 15.798903 9.556363 11.101321 10 C 3.861745 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673150 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916889 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307640 16 C 5.231484 1.352149 3.591915 3.738332 3.481543 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261434 9.979455 4.399057 5.662356 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961506 3.835143 6.096331 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138958 5.874709 23 C 7.499629 3.590307 1.341039 4.994356 4.997638 24 C 3.978994 7.641533 11.139099 5.197338 6.619290 25 C 7.073814 5.392248 6.615658 4.016513 2.090195 26 C 4.702538 8.726205 12.441094 6.559896 7.734974 27 C 4.976473 8.076619 11.085719 4.927060 6.716218 28 C 6.077493 10.003440 13.546879 7.484968 8.757186 29 C 6.293999 9.440129 12.307836 6.097675 7.868124 30 C 6.766618 10.329663 13.491598 7.290767 8.821332 31 C 8.191202 11.720462 14.751663 8.516550 10.059387 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272555 3.896493 7.442484 2.595914 2.072904 34 H 3.416602 2.314488 6.347778 3.355846 2.059476 35 H 4.387105 4.941330 6.929477 2.535733 5.195846 36 H 4.784284 3.885969 5.443343 3.114813 5.176260 37 H 3.821652 4.587195 7.067395 3.851740 5.940212 38 H 5.206642 4.606651 6.390866 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225282 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869988 3.462481 6.119775 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183109 6.698337 44 H 8.006799 6.393881 7.112854 4.610724 3.131517 45 H 4.433281 8.694703 12.675489 7.051013 7.968210 46 H 4.908832 7.464009 10.167072 4.009233 6.076263 47 H 6.775795 10.857089 14.537809 8.520392 9.655070 48 H 7.117699 9.921643 12.430356 6.258114 8.184037 6 7 8 9 10 6 N 0.000000 7 N 5.090231 0.000000 8 N 6.964230 2.254399 0.000000 9 N 7.613547 10.703632 12.696945 0.000000 10 C 3.234834 2.975870 4.497714 10.392810 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588739 2.428883 3.608840 10.445501 1.547208 13 C 4.674939 3.425753 4.407559 11.835113 1.535057 14 C 3.025088 5.385343 7.024930 10.102405 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317595 4.691576 12.934756 2.577534 17 C 5.502848 3.704995 4.720979 12.228994 2.548756 18 C 1.377523 5.990195 7.759632 6.865595 4.443917 19 C 6.854944 5.239806 5.241082 14.231326 3.867771 20 C 6.838026 4.733847 5.264703 13.582220 3.844791 21 C 6.060430 2.199029 1.324460 12.290269 3.602469 22 C 2.315154 6.471047 7.945851 7.773983 4.816204 23 C 7.398527 5.388164 5.486580 14.502761 4.332895 24 C 2.454675 6.708618 8.609467 5.395591 5.555433 25 C 6.400043 1.323738 1.353564 11.740713 4.126173 26 C 3.744736 7.874826 9.663828 4.833288 6.839285 27 C 2.832084 6.533999 8.614510 4.833662 5.624619 28 C 4.879700 8.737872 10.593558 3.511325 7.940690 29 C 4.217399 7.546275 9.641862 3.511309 6.917346 30 C 5.073885 8.595369 10.588076 2.592014 7.979787 31 C 6.468531 9.728603 11.726580 1.163399 9.297897 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971092 2.732558 4.162030 9.472622 2.161034 34 H 4.073253 3.303456 3.919512 11.130265 2.194551 35 H 2.800212 5.292552 7.171690 9.324207 2.831203 36 H 4.064202 5.514765 6.981144 11.070524 2.769908 37 H 3.253512 6.388646 7.984478 10.137277 3.502509 38 H 3.791048 1.918970 4.050318 9.732386 1.934193 39 H 5.277272 3.548287 4.951697 11.529044 2.710643 40 H 7.586063 6.077389 5.799652 15.069927 4.730404 41 H 7.579706 5.307381 5.847978 13.991610 4.714263 42 H 6.414321 3.228223 2.153102 12.899537 4.011330 43 H 3.359212 7.329325 8.687060 7.745220 5.835015 44 H 7.101379 2.103291 2.150387 11.898626 4.960478 45 H 4.108445 8.273254 9.903797 5.634089 7.126639 46 H 2.452415 5.808119 7.969638 5.652281 4.850129 47 H 5.845861 9.678908 11.457215 3.494545 8.916812 48 H 4.846292 7.696542 9.852560 3.494774 7.247769 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587005 6.197630 4.757831 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582792 7.052456 5.333106 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172393 6.711951 8.344803 6.612008 4.731268 27 C 5.224578 5.847221 7.072574 5.375667 4.124305 28 C 7.364726 7.843505 9.450381 7.687262 5.979220 29 C 6.587303 7.114772 8.343140 6.648659 5.509908 30 C 7.548364 8.024817 9.455168 7.708299 6.310055 31 C 8.922859 9.347712 10.754838 9.014321 7.720508 32 H 1.094245 2.814696 2.635134 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767853 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766740 3.870757 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626443 43 H 4.948404 5.464099 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034048 7.289017 6.983629 45 H 6.359033 6.879079 8.609555 6.922012 4.861908 46 H 4.573183 5.258298 6.231640 4.612140 3.718026 47 H 8.303658 8.740485 10.432161 8.663676 6.875380 48 H 7.050529 7.552790 8.594985 6.975287 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770291 4.299013 6.832943 4.530033 4.985247 22 C 6.664058 7.300777 1.373746 8.017092 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806560 1.470228 9.274904 9.174915 25 C 4.906907 4.337297 7.253849 5.578287 5.069973 26 C 9.134339 9.162821 2.510949 10.499932 10.528428 27 C 8.129778 7.592931 2.482733 9.429856 8.963022 28 C 10.331748 10.158940 3.780363 11.689535 11.537150 29 C 9.451421 8.762186 3.762700 10.734366 10.121740 30 C 10.479805 9.985240 4.273612 11.801958 11.358467 31 C 11.825693 11.203400 5.702207 13.133291 12.566737 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748346 34 H 2.893779 4.122798 4.799491 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346744 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790500 7.109227 4.386670 5.355546 43 H 7.582529 8.339969 2.220425 8.924873 9.593253 44 H 5.794321 4.888788 7.956046 6.362380 5.528000 45 H 9.254836 9.552132 2.745106 10.623696 10.892633 46 H 7.371370 6.637294 2.671093 8.625680 7.994827 47 H 11.260848 11.187181 4.655543 12.627794 12.564472 48 H 9.793124 8.846768 4.630079 11.020845 10.172424 21 22 23 24 25 21 C 0.000000 22 C 6.881907 0.000000 23 C 5.063880 8.855660 0.000000 24 C 7.827615 2.538461 9.809947 0.000000 25 C 2.090980 7.665365 5.625299 7.948190 0.000000 26 C 8.869144 3.026384 11.110375 1.403718 9.062882 27 C 7.996319 3.776908 9.773102 1.403218 7.763328 28 C 9.908418 4.409871 12.216131 2.425840 9.888834 29 C 9.132400 4.958866 11.008129 2.426748 8.707878 30 C 10.032659 5.218558 12.175432 2.803577 9.731566 31 C 11.259255 6.623474 13.446252 4.232192 10.808400 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826938 6.131359 4.664270 3.871316 34 H 2.646437 4.615836 5.108658 6.064871 4.137499 35 H 6.403970 4.873248 5.722726 4.902777 6.523930 36 H 6.147267 5.781240 4.315747 6.398496 6.582058 37 H 7.005553 4.632299 5.935099 5.352405 7.591964 38 H 3.674878 5.668583 5.125128 5.630427 3.138569 39 H 4.680240 7.284717 3.372950 7.430686 4.273569 40 H 5.044405 8.517359 2.162736 9.989481 6.329240 41 H 5.767357 9.439580 2.145524 9.847001 5.532920 42 H 1.081130 6.952302 5.157143 8.219126 3.150568 43 H 7.618050 1.080610 9.826926 2.948440 8.470736 44 H 3.136696 8.482503 6.216930 8.509210 1.081487 45 H 9.018282 2.729623 11.352685 2.165551 9.438742 46 H 7.395790 4.042901 8.870586 2.147512 7.057122 47 H 10.758842 5.069039 13.205105 3.408739 10.799479 48 H 9.461169 5.900689 11.162480 3.409931 8.811376 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143536 8.076899 7.522891 8.394714 33 H 5.737288 4.985689 6.842652 6.223800 7.057525 34 H 7.087446 6.531969 8.309357 7.839574 8.647161 35 H 6.243200 4.689269 7.183878 5.876910 7.031762 36 H 7.694166 6.366675 8.754322 7.608194 8.721876 37 H 6.515630 5.540875 7.612556 6.793041 7.738461 38 H 6.950317 5.295608 7.808295 6.372793 7.561275 39 H 8.816593 7.037912 9.704907 8.114781 9.397447 40 H 11.155677 10.252740 12.394144 11.584671 12.596348 41 H 11.226107 9.504227 12.161907 10.585113 11.875159 42 H 9.192570 8.547959 10.312003 9.739879 10.566377 43 H 2.918971 4.322935 4.254899 5.323125 5.299480 44 H 9.622562 8.174526 10.336523 8.997589 10.053728 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375627 3.252962 0.000000 34 H 10.008975 2.605515 1.778923 0.000000 35 H 8.273444 3.059628 4.266717 4.747886 0.000000 36 H 10.001521 2.495852 4.718873 4.526875 1.776025 37 H 9.047413 2.476030 4.855839 4.878031 1.774296 38 H 8.729637 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319926 4.529530 4.581903 3.540352 40 H 13.954414 4.494530 6.149403 4.651210 6.434443 41 H 13.020485 5.807069 6.601174 6.116758 5.550741 42 H 11.839092 4.907537 3.584445 2.546366 6.838152 43 H 6.633716 5.144526 4.666049 5.396514 5.930007 44 H 11.033597 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840287 5.920925 7.093384 6.713306 46 H 4.596591 5.578246 4.518453 6.038734 3.823325 47 H 2.676191 8.953781 7.720543 9.141077 8.206118 48 H 2.676153 8.052315 6.726633 8.371779 6.088292 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410178 7.181037 4.505612 5.348150 4.682229 43 H 6.816210 5.593054 6.662764 8.345202 9.357187 44 H 7.267649 8.338407 3.663386 4.659116 7.148414 45 H 8.007974 6.736565 7.464780 9.317938 11.190508 46 H 5.532263 4.920591 4.403352 6.025978 9.500968 47 H 9.741786 8.530471 8.831875 10.759924 13.294366 48 H 7.851334 7.199979 6.471330 8.093524 11.928972 41 42 43 44 45 41 H 0.000000 42 H 6.227504 0.000000 43 H 10.484702 7.616173 0.000000 44 H 5.801613 4.167719 9.289880 0.000000 45 H 11.662315 9.219395 2.255157 10.080927 0.000000 46 H 8.488824 8.010608 4.795827 7.443596 4.298394 47 H 13.211275 11.115136 4.702439 11.253966 2.452106 48 H 10.531209 10.157160 6.345177 8.983184 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710711781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2606. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3071 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2606. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3567 846. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000008 -0.000001577 -0.000001059 2 9 -0.000000034 -0.000000401 -0.000000388 3 9 -0.000000385 0.000001977 -0.000000066 4 8 -0.000000075 0.000000817 0.000000323 5 7 0.000000300 -0.000000083 0.000001410 6 7 -0.000000140 -0.000000413 -0.000000652 7 7 0.000000456 0.000000459 0.000001684 8 7 0.000000631 -0.000000043 0.000002554 9 7 0.000000114 -0.000000548 0.000000058 10 6 -0.000000060 0.000000309 0.000000041 11 6 -0.000000217 -0.000000001 -0.000000800 12 6 0.000000266 -0.000000440 0.000000577 13 6 -0.000000130 0.000000761 0.000000010 14 6 -0.000000483 0.000000681 -0.000001319 15 6 -0.000000076 -0.000000566 -0.000000806 16 6 -0.000000137 0.000000395 -0.000000245 17 6 -0.000000228 0.000001565 0.000000218 18 6 -0.000000013 -0.000001049 -0.000000742 19 6 -0.000000214 0.000000777 -0.000000241 20 6 -0.000000326 0.000001986 0.000000177 21 6 0.000000500 -0.000000289 0.000001762 22 6 0.000000063 -0.000001759 -0.000000897 23 6 -0.000000312 0.000001576 -0.000000031 24 6 0.000000064 -0.000000950 -0.000000541 25 6 0.000000603 0.000000522 0.000002367 26 6 0.000000121 -0.000001579 -0.000000661 27 6 -0.000000037 -0.000000217 -0.000000303 28 6 0.000000126 -0.000001472 -0.000000528 29 6 0.000000025 -0.000000110 -0.000000118 30 6 0.000000089 -0.000000732 -0.000000255 31 6 0.000000063 -0.000000646 -0.000000060 32 1 -0.000000217 -0.000000320 -0.000001028 33 1 0.000000296 -0.000000648 0.000000639 34 1 0.000000253 -0.000000826 0.000000355 35 1 -0.000000491 0.000000999 -0.000001094 36 1 -0.000000562 0.000001092 -0.000001328 37 1 -0.000000605 0.000000454 -0.000001907 38 1 0.000000075 0.000000875 0.000000882 39 1 -0.000000251 0.000001869 0.000000367 40 1 -0.000000198 0.000000467 -0.000000417 41 1 -0.000000401 0.000002615 0.000000328 42 1 0.000000590 -0.000000767 0.000001497 43 1 0.000000164 -0.000002333 -0.000001023 44 1 0.000000600 0.000000973 0.000002856 45 1 0.000000161 -0.000002153 -0.000000885 46 1 -0.000000110 0.000000260 -0.000000201 47 1 0.000000204 -0.000001966 -0.000000596 48 1 -0.000000067 0.000000455 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002856 RMS 0.000000895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000018 Search for a local minimum. Step number 274 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 274 DE= -2.00D-11 DEPred=-2.14D-11 R= 9.36D-01 Trust test= 9.36D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 274 273 272 271 270 269 268 267 266 265 RFO step: Lambda=-5.29222302D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89922 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 0.00000 0.00000 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0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 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 0.000021 0.000004 NO Predicted change in Energy=-3.734456D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595299 2.560095 2 9 0 -3.572668 -1.272264 1.666709 3 9 0 -6.950205 -1.307318 -1.571078 4 8 0 -0.926175 0.488298 -1.189487 5 7 0 -2.337249 2.045229 0.855975 6 7 0 1.552299 -0.731094 0.280552 7 7 0 -2.056193 2.825218 -0.211335 8 7 0 -3.813794 3.660733 0.926676 9 7 0 8.536343 1.812194 -1.368965 10 6 0 -1.598769 -0.113587 -0.111400 11 6 0 -0.842048 -1.436829 0.230527 12 6 0 -1.565814 0.843140 1.104101 13 6 0 -3.049142 -0.441381 -0.492669 14 6 0 -0.675950 -2.318589 -1.010150 15 6 0 0.497082 -1.198519 0.876664 16 6 0 -3.964458 -0.998948 0.401757 17 6 0 -3.519976 -0.193041 -1.784363 18 6 0 2.634597 -0.650793 1.128933 19 6 0 -5.275867 -1.299033 0.071118 20 6 0 -4.827797 -0.476983 -2.166573 21 6 0 -3.386779 2.555504 1.518557 22 6 0 2.388948 -1.078345 2.411132 23 6 0 -5.685239 -1.026158 -1.225830 24 6 0 3.909278 -0.131163 0.612458 25 6 0 -2.971911 3.777370 -0.126778 26 6 0 5.071600 -0.109647 1.399203 27 6 0 3.974885 0.359384 -0.700584 28 6 0 6.261742 0.388744 0.895850 29 6 0 5.160124 0.859844 -1.215763 30 6 0 6.313203 0.878166 -0.418291 31 6 0 7.538600 1.392803 -0.942212 32 1 0 -1.464039 -1.965965 0.958892 33 1 0 -0.528806 1.131598 1.293863 34 1 0 -1.974406 0.369029 1.996213 35 1 0 -0.042105 -1.822153 -1.746426 36 1 0 -1.646865 -2.529384 -1.465652 37 1 0 -0.212384 -3.269211 -0.733927 38 1 0 -1.187110 1.430093 -1.201671 39 1 0 -2.826934 0.228622 -2.503489 40 1 0 -5.949624 -1.729873 0.802054 41 1 0 -5.179903 -0.279686 -3.172799 42 1 0 -3.793322 2.101901 2.411758 43 1 0 3.058308 -1.114281 3.258707 44 1 0 -3.024284 4.579917 -0.849820 45 1 0 5.054317 -0.489599 2.415240 46 1 0 3.078630 0.343111 -1.310273 47 1 0 7.153819 0.399588 1.512878 48 1 0 5.198830 1.237904 -2.231894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439092 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610424 4.273331 6.297522 0.000000 5 N 5.076673 3.631708 6.197541 2.932419 0.000000 6 N 2.562273 5.336626 8.720845 3.129020 4.813280 7 N 5.930675 4.755639 6.548138 2.773971 1.351491 8 N 7.158651 4.994022 6.384151 4.783391 2.189757 9 N 9.352238 12.859134 15.798904 9.556368 11.101337 10 C 3.861741 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673143 2.969667 6.385352 2.407404 1.449722 13 C 5.018739 2.372205 4.138974 2.420093 2.916995 14 C 3.916892 4.080605 6.379936 2.823719 5.028443 15 C 1.749970 4.146381 7.839985 3.023242 4.307640 16 C 5.231482 1.352149 3.591915 3.738331 3.481542 17 C 6.260151 3.616268 3.612973 2.746981 3.657879 18 C 2.537916 6.261435 9.979455 4.399057 5.662358 19 C 6.538938 2.333992 2.345268 4.868624 4.520571 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961497 3.835142 6.096331 4.202549 1.341979 22 C 1.712089 6.011042 10.155304 5.138956 5.874705 23 C 7.499628 3.590308 1.341039 4.994356 4.997636 24 C 3.978994 7.641535 11.139100 5.197340 6.619296 25 C 7.073807 5.392245 6.615654 4.016513 2.090194 26 C 4.702538 8.726202 12.441092 6.559890 7.734962 27 C 4.976474 8.076627 11.085723 4.927072 6.716249 28 C 6.077493 10.003438 13.546878 7.484964 8.757179 29 C 6.294000 9.440137 12.307840 6.097687 7.868154 30 C 6.766619 10.329667 13.491599 7.290771 8.821344 31 C 8.191203 11.720466 14.751664 8.516554 10.059401 32 H 2.768309 2.329923 6.077218 3.305788 4.106429 33 H 3.272548 3.896493 7.442484 2.595913 2.072904 34 H 3.416594 2.314488 6.347778 3.355846 2.059476 35 H 4.387108 4.941330 6.929477 2.535734 5.195847 36 H 4.784286 3.885968 5.443343 3.114814 5.176260 37 H 3.821658 4.587195 7.067395 3.851741 5.940212 38 H 5.206637 4.606650 6.390865 0.977350 2.436211 39 H 6.469803 4.494366 4.497763 2.325277 3.850435 40 H 6.940888 2.570400 2.609880 5.841366 5.225280 41 H 8.361932 5.195118 2.599135 4.755789 5.451324 42 H 5.869978 3.462481 6.119777 4.877829 2.131624 43 H 2.446470 6.821236 11.114605 6.183106 6.698333 44 H 8.006792 6.393877 7.112848 4.610724 3.131517 45 H 4.433281 8.694695 12.675486 7.051002 7.968181 46 H 4.908833 7.464022 10.167078 4.009256 6.076314 47 H 6.775795 10.857084 14.537807 8.520385 9.655053 48 H 7.117699 9.921654 12.430362 6.258132 8.184083 6 7 8 9 10 6 N 0.000000 7 N 5.090237 0.000000 8 N 6.964235 2.254399 0.000000 9 N 7.613546 10.703651 12.696966 0.000000 10 C 3.234837 2.975869 4.497714 10.392814 0.000000 11 C 2.496691 4.453586 5.941467 10.053295 1.562213 12 C 3.588743 2.428883 3.608839 10.445511 1.547208 13 C 4.674940 3.425750 4.407558 11.835116 1.535057 14 C 3.025086 5.385343 7.024931 10.102399 2.553699 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524586 4.317592 4.691574 12.934760 2.577534 17 C 5.502849 3.704992 4.720979 12.228996 2.548756 18 C 1.377523 5.990198 7.759633 6.865595 4.443918 19 C 6.854945 5.239803 5.241080 14.231329 3.867771 20 C 6.838027 4.733844 5.264702 13.582222 3.844791 21 C 6.060435 2.199030 1.324460 12.290286 3.602470 22 C 2.315154 6.471044 7.945846 7.773983 4.816202 23 C 7.398527 5.388161 5.486578 14.502763 4.332895 24 C 2.454675 6.708626 8.609474 5.395591 5.555435 25 C 6.400050 1.323738 1.353564 11.740735 4.126172 26 C 3.744737 7.874814 9.663812 4.833288 6.839280 27 C 2.832083 6.534034 8.614546 4.833662 5.624630 28 C 4.879701 8.737865 10.593549 3.511325 7.940687 29 C 4.217398 7.546310 9.641900 3.511309 6.917357 30 C 5.073885 8.595384 10.588091 2.592014 7.979790 31 C 6.468531 9.728620 11.726598 1.163399 9.297901 32 H 3.329166 4.967445 6.097714 10.940797 2.143590 33 H 2.971097 2.732559 4.162030 9.472634 2.161034 34 H 4.073256 3.303456 3.919512 11.130274 2.194551 35 H 2.800209 5.292552 7.171691 9.324201 2.831203 36 H 4.064200 5.514764 6.981144 11.070518 2.769908 37 H 3.253508 6.388646 7.984478 10.137267 3.502509 38 H 3.791052 1.918970 4.050319 9.732395 1.934193 39 H 5.277273 3.548285 4.951698 11.529046 2.710643 40 H 7.586064 6.077385 5.799650 15.069930 4.730404 41 H 7.579706 5.307378 5.847978 13.991612 4.714263 42 H 6.414325 3.228223 2.153102 12.899552 4.011331 43 H 3.359212 7.329322 8.687054 7.745222 5.835013 44 H 7.101386 2.103291 2.150387 11.898651 4.960477 45 H 4.108448 8.273225 9.903760 5.634089 7.126629 46 H 2.452413 5.808177 7.969697 5.652281 4.850148 47 H 5.845862 9.678890 11.457192 3.494545 8.916806 48 H 4.846290 7.696596 9.852617 3.494774 7.247784 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911296 3.876086 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458241 5.914249 4.279830 2.220949 19 C 4.438823 4.406864 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587001 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582796 7.052457 5.333105 3.584987 25 C 5.643744 3.478775 4.235292 6.573621 6.148193 26 C 6.172394 6.711941 8.344800 6.612015 4.731268 27 C 5.224576 5.847244 7.072582 5.375652 4.124304 28 C 7.364727 7.843499 9.450379 7.687266 5.979220 29 C 6.587301 7.114794 8.343148 6.648645 5.509907 30 C 7.548363 8.024825 9.455171 7.708294 6.310055 31 C 8.922858 9.347721 10.754841 9.014315 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579913 34 H 2.767852 1.089768 2.829551 4.236449 3.133505 35 H 2.167193 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766741 3.870757 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607344 6.468997 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931638 6.400640 5.626443 43 H 4.948403 5.464095 7.199067 5.798119 3.498729 44 H 6.490804 4.461888 5.034045 7.289017 6.983630 45 H 6.359036 6.879056 8.609548 6.922027 4.861910 46 H 4.573180 5.258336 6.231653 4.612114 3.718025 47 H 8.303659 8.740472 10.432156 8.663685 6.875381 48 H 7.050527 7.552822 8.594996 6.975267 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648123 6.824632 0.000000 19 C 1.385340 2.783735 8.007162 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299014 6.832944 4.530033 4.985248 22 C 6.664057 7.300775 1.373746 8.017092 8.567288 23 C 2.368727 2.386296 8.654796 1.387126 1.386289 24 C 7.924214 7.806561 1.470228 9.274905 9.174916 25 C 4.906904 4.337295 7.253852 5.578283 5.069970 26 C 9.134337 9.162817 2.510949 10.499930 10.528426 27 C 8.129785 7.592937 2.482733 9.429862 8.963027 28 C 10.331747 10.158938 3.780363 11.689534 11.537148 29 C 9.451428 8.762192 3.762700 10.734372 10.121745 30 C 10.479807 9.985241 4.273612 11.801960 11.358468 31 C 11.825696 11.203402 5.702207 13.133293 12.566739 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139901 4.491908 3.634727 5.471532 5.748345 34 H 2.893780 4.122799 4.799492 4.169901 5.117262 35 H 4.547221 3.840707 4.099330 5.565015 4.988873 36 H 3.346743 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293212 5.492591 5.581312 38 H 4.023045 2.901097 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657951 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699278 4.790502 7.109227 4.386672 5.355549 43 H 7.582527 8.339968 2.220425 8.924872 9.593251 44 H 5.794317 4.888785 7.956050 6.362375 5.527996 45 H 9.254829 9.552126 2.745107 10.623690 10.892628 46 H 7.371382 6.637306 2.671093 8.625689 7.994836 47 H 11.260843 11.187176 4.655543 12.627791 12.564468 48 H 9.793135 8.846777 4.630079 11.020853 10.172431 21 22 23 24 25 21 C 0.000000 22 C 6.881902 0.000000 23 C 5.063880 8.855660 0.000000 24 C 7.827620 2.538461 9.809948 0.000000 25 C 2.090980 7.665361 5.625295 7.948198 0.000000 26 C 8.869129 3.026384 11.110372 1.403718 9.062869 27 C 7.996351 3.776909 9.773107 1.403218 7.763367 28 C 9.908409 4.409871 12.216130 2.425840 9.888827 29 C 9.132433 4.958868 11.008134 2.426748 8.707918 30 C 10.032672 5.218559 12.175434 2.803578 9.731583 31 C 11.259271 6.623474 13.446254 4.232192 10.808420 32 H 4.945082 4.212170 4.845077 5.688501 6.036410 33 H 3.200938 3.826934 6.131359 4.664276 3.871316 34 H 2.646437 4.615832 5.108659 6.064875 4.137499 35 H 6.403971 4.873249 5.722726 4.902775 6.523931 36 H 6.147267 5.781241 4.315747 6.398494 6.582057 37 H 7.005554 4.632302 5.935098 5.352401 7.591964 38 H 3.674879 5.668580 5.125127 5.630431 3.138569 39 H 4.680242 7.284715 3.372950 7.430687 4.273568 40 H 5.044404 8.517358 2.162736 9.989482 6.329236 41 H 5.767358 9.439579 2.145524 9.847002 5.532917 42 H 1.081130 6.952296 5.157146 8.219130 3.150568 43 H 7.618044 1.080610 9.826925 2.948441 8.470732 44 H 3.136696 8.482500 6.216924 8.509219 1.081487 45 H 9.018248 2.729621 11.352680 2.165551 9.438708 46 H 7.395842 4.042902 8.870594 2.147512 7.057184 47 H 10.758821 5.069038 13.205101 3.408739 10.799458 48 H 9.461218 5.900690 11.162487 3.409931 8.811437 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143533 8.076900 7.522889 8.394713 33 H 5.737276 4.985717 6.842645 6.223826 7.057535 34 H 7.087436 6.531989 8.309351 7.839593 8.647168 35 H 6.243207 4.689253 7.183883 5.876895 7.031757 36 H 7.694172 6.366662 8.754326 7.608181 8.721872 37 H 6.515641 5.540852 7.612564 6.793020 7.738453 38 H 6.950309 5.295630 7.808290 6.372814 7.561283 39 H 8.816590 7.037919 9.704904 8.114787 9.397449 40 H 11.155675 10.252746 12.394143 11.584676 12.596350 41 H 11.226105 9.504231 12.161905 10.585117 11.875160 42 H 9.192554 8.547987 10.311993 9.739909 10.566388 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622549 8.174567 10.336516 8.997633 10.053747 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375638 3.252962 0.000000 34 H 10.008983 2.605515 1.778923 0.000000 35 H 8.273438 3.059628 4.266718 4.747886 0.000000 36 H 10.001515 2.495852 4.718874 4.526875 1.776025 37 H 9.047404 2.476030 4.855840 4.878031 1.774296 38 H 8.729646 4.034592 2.598106 3.460081 3.490687 39 H 10.546904 4.319927 4.529529 4.581903 3.540352 40 H 13.954417 4.494531 6.149403 4.651211 6.434442 41 H 13.020486 5.807069 6.601173 6.116758 5.550740 42 H 11.839105 4.907536 3.584444 2.546365 6.838152 43 H 6.633717 5.144526 4.666045 5.396509 5.930009 44 H 11.033619 6.968097 4.765888 5.189771 7.119255 45 H 4.581221 6.840290 5.920898 7.093361 6.713321 46 H 4.596591 5.578242 4.518499 6.038767 3.823295 47 H 2.676191 8.953783 7.720528 9.141064 8.206127 48 H 2.676153 8.052311 6.726670 8.371807 6.088269 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929041 6.135529 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769810 2.498563 4.300578 42 H 6.410179 7.181037 4.505612 5.348153 4.682230 43 H 6.816212 5.593057 6.662761 8.345200 9.357186 44 H 7.267648 8.338407 3.663386 4.659114 7.148409 45 H 8.007989 6.736590 7.464762 9.317931 11.190503 46 H 5.532240 4.920552 4.403392 6.025990 9.500977 47 H 9.741795 8.530485 8.831864 10.759919 13.294363 48 H 7.851314 7.199947 6.471362 8.093534 11.928980 41 42 43 44 45 41 H 0.000000 42 H 6.227507 0.000000 43 H 10.484701 7.616166 0.000000 44 H 5.801609 4.167719 9.289877 0.000000 45 H 11.662311 9.219360 2.255153 10.080892 0.000000 46 H 8.488831 8.010655 4.795830 7.443662 4.298394 47 H 13.211272 11.115114 4.702438 11.253945 2.452105 48 H 10.531215 10.157205 6.345180 8.983250 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743429 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8709736527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1407 335. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 1407 335. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000006 -0.000001557 -0.000001033 2 9 -0.000000054 -0.000000401 -0.000000411 3 9 -0.000000389 0.000001973 -0.000000067 4 8 -0.000000050 0.000000787 0.000000294 5 7 0.000000533 -0.000000186 0.000001347 6 7 -0.000000091 -0.000000367 -0.000000654 7 7 0.000000217 0.000000374 0.000001853 8 7 0.000000572 0.000000134 0.000002253 9 7 0.000000188 -0.000000508 0.000000028 10 6 -0.000000007 0.000000293 0.000000056 11 6 -0.000000222 -0.000000002 -0.000000817 12 6 0.000000196 -0.000000305 0.000000626 13 6 -0.000000140 0.000000739 -0.000000008 14 6 -0.000000494 0.000000688 -0.000001322 15 6 -0.000000141 -0.000000586 -0.000000797 16 6 -0.000000127 0.000000379 -0.000000189 17 6 -0.000000251 0.000001556 0.000000181 18 6 0.000000031 -0.000001050 -0.000000653 19 6 -0.000000218 0.000000776 -0.000000234 20 6 -0.000000314 0.000001987 0.000000190 21 6 0.000000648 -0.000000379 0.000001719 22 6 0.000000070 -0.000001769 -0.000000981 23 6 -0.000000305 0.000001591 -0.000000052 24 6 -0.000000020 -0.000000968 -0.000000582 25 6 0.000000627 0.000000656 0.000002485 26 6 0.000000172 -0.000001580 -0.000000656 27 6 -0.000000009 -0.000000191 -0.000000315 28 6 0.000000177 -0.000001438 -0.000000662 29 6 0.000000100 -0.000000085 -0.000000039 30 6 0.000000170 -0.000000695 -0.000000277 31 6 -0.000000196 -0.000000764 0.000000046 32 1 -0.000000225 -0.000000319 -0.000001029 33 1 0.000000292 -0.000000666 0.000000642 34 1 0.000000262 -0.000000829 0.000000355 35 1 -0.000000479 0.000001006 -0.000001110 36 1 -0.000000574 0.000001097 -0.000001326 37 1 -0.000000598 0.000000450 -0.000001902 38 1 0.000000071 0.000000863 0.000000867 39 1 -0.000000248 0.000001862 0.000000372 40 1 -0.000000204 0.000000467 -0.000000412 41 1 -0.000000400 0.000002611 0.000000333 42 1 0.000000542 -0.000000812 0.000001596 43 1 0.000000154 -0.000002334 -0.000001038 44 1 0.000000594 0.000000941 0.000002886 45 1 0.000000167 -0.000002201 -0.000000881 46 1 -0.000000119 0.000000290 -0.000000188 47 1 0.000000177 -0.000002006 -0.000000608 48 1 -0.000000090 0.000000478 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002886 RMS 0.000000898 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 0.000000044 Search for a local minimum. Step number 275 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 275 DE= -4.55D-11 DEPred=-3.73D-12 R= 1.22D+01 Trust test= 1.22D+01 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 275 274 273 272 271 270 269 268 267 266 RFO step: Lambda=-3.92993465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 -0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89922 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 -0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 -0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 -0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 -0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07414 A74 2.09833 0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 -0.00000 -0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 -0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00001 -0.00001 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00001 -0.00001 3.13416 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00061 D10 -0.98617 0.00000 0.00000 -0.00000 -0.00000 -0.98617 D11 1.10084 -0.00000 0.00000 -0.00000 -0.00000 1.10083 D12 -3.12433 0.00000 0.00000 -0.00000 -0.00000 -3.12433 D13 2.11781 -0.00000 0.00000 -0.00001 -0.00001 2.11781 D14 -2.07837 -0.00000 0.00000 -0.00001 -0.00001 -2.07838 D15 -0.02035 -0.00000 0.00000 -0.00001 -0.00001 -0.02036 D16 -0.00451 0.00000 0.00000 -0.00000 -0.00000 -0.00451 D17 -3.13893 -0.00000 0.00000 -0.00000 -0.00000 -3.13893 D18 -3.11163 0.00000 0.00000 0.00000 0.00000 -3.11162 D19 0.03714 -0.00000 0.00000 0.00000 0.00000 0.03714 D20 -0.00776 0.00000 0.00000 0.00000 0.00000 -0.00776 D21 -3.11987 0.00000 0.00000 0.00001 0.00001 -3.11986 D22 0.00455 -0.00000 0.00000 -0.00000 -0.00000 0.00455 D23 -3.13389 -0.00000 0.00000 0.00000 0.00000 -3.13388 D24 0.00561 -0.00000 0.00000 -0.00000 -0.00000 0.00561 D25 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D26 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00822 D29 3.13828 -0.00000 0.00000 -0.00000 -0.00000 3.13828 D30 -0.92512 0.00000 0.00000 0.00000 0.00000 -0.92511 D31 1.24543 -0.00000 0.00000 0.00000 0.00000 1.24543 D32 -2.98994 0.00000 0.00000 0.00000 0.00000 -2.98993 D33 -2.99522 0.00000 0.00000 0.00000 0.00000 -2.99522 D34 -0.82468 -0.00000 0.00000 0.00000 0.00000 -0.82468 D35 1.22314 0.00000 0.00000 0.00000 0.00000 1.22315 D36 1.17134 -0.00000 0.00000 0.00000 0.00000 1.17134 D37 -2.94130 -0.00000 0.00000 0.00000 0.00000 -2.94130 D38 -0.89348 0.00000 0.00000 0.00000 0.00000 -0.89347 D39 1.15900 -0.00000 0.00000 -0.00000 -0.00000 1.15900 D40 -0.92547 0.00000 0.00000 -0.00000 -0.00000 -0.92547 D41 -3.02598 0.00000 0.00000 -0.00000 -0.00000 -3.02598 D42 -3.07281 -0.00000 0.00000 -0.00000 -0.00000 -3.07282 D43 1.12590 -0.00000 0.00000 -0.00000 -0.00000 1.12590 D44 -0.97461 -0.00000 0.00000 -0.00000 -0.00000 -0.97461 D45 -0.96650 -0.00000 0.00000 -0.00000 -0.00000 -0.96650 D46 -3.05097 -0.00000 0.00000 -0.00000 -0.00000 -3.05097 D47 1.13171 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0.00000 0.00002 0.00002 -2.17287 D66 0.93723 0.00000 0.00000 0.00001 0.00001 0.93724 D67 -0.10993 0.00000 0.00000 0.00002 0.00002 -0.10992 D68 3.00018 0.00000 0.00000 0.00001 0.00001 3.00019 D69 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D70 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D71 3.13491 -0.00000 0.00000 -0.00000 -0.00000 3.13491 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D74 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D75 0.00433 -0.00000 0.00000 0.00000 0.00000 0.00433 D76 -3.12887 0.00000 0.00000 0.00000 0.00000 -3.12887 D77 -3.13788 0.00000 0.00000 0.00000 0.00000 -3.13788 D78 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D79 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D80 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D81 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D83 3.13217 -0.00000 0.00000 -0.00000 -0.00000 3.13217 D84 -0.00792 -0.00000 0.00000 -0.00000 -0.00000 -0.00792 D85 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D86 -3.13714 0.00000 0.00000 0.00001 0.00001 -3.13713 D87 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D88 0.00102 0.00000 0.00000 0.00001 0.00001 0.00103 D89 -3.06420 0.00000 0.00000 0.00008 0.00008 -3.06412 D90 0.07825 0.00000 0.00000 0.00008 0.00008 0.07833 D91 0.08096 0.00000 0.00000 0.00008 0.00008 0.08104 D92 -3.05978 0.00000 0.00000 0.00008 0.00008 -3.05969 D93 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D95 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D96 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00235 -0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D101 -3.13727 -0.00000 0.00000 0.00000 0.00000 -3.13727 D102 0.00979 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-0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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 0.000056 0.000004 NO Predicted change in Energy=-2.791203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763584 -1.595310 2.560102 2 9 0 -3.572669 -1.272245 1.666722 3 9 0 -6.950209 -1.307326 -1.571062 4 8 0 -0.926173 0.488275 -1.189498 5 7 0 -2.337237 2.045237 0.855948 6 7 0 1.552294 -0.731093 0.280561 7 7 0 -2.056173 2.825214 -0.211369 8 7 0 -3.813775 3.660748 0.926626 9 7 0 8.536325 1.812237 -1.368950 10 6 0 -1.598767 -0.113594 -0.111402 11 6 0 -0.842051 -1.436835 0.230539 12 6 0 -1.565808 0.843147 1.104088 13 6 0 -3.049143 -0.441388 -0.492665 14 6 0 -0.675956 -2.318609 -1.010128 15 6 0 0.497080 -1.198522 0.876674 16 6 0 -3.964460 -0.998942 0.401767 17 6 0 -3.519976 -0.193063 -1.784362 18 6 0 2.634596 -0.650798 1.128938 19 6 0 -5.275870 -1.299027 0.071133 20 6 0 -4.827798 -0.477005 -2.166568 21 6 0 -3.386767 2.555524 1.518520 22 6 0 2.388951 -1.078357 2.411136 23 6 0 -5.685242 -1.026166 -1.225818 24 6 0 3.909274 -0.131162 0.612463 25 6 0 -2.971887 3.777372 -0.126825 26 6 0 5.071621 -0.109740 1.399173 27 6 0 3.974853 0.359485 -0.700543 28 6 0 6.261760 0.388663 0.895822 29 6 0 5.160088 0.859958 -1.215719 30 6 0 6.313192 0.878188 -0.418281 31 6 0 7.538585 1.392836 -0.942200 32 1 0 -1.464044 -1.965961 0.958910 33 1 0 -0.528799 1.131602 1.293847 34 1 0 -1.974402 0.369049 1.996206 35 1 0 -0.042109 -1.822183 -1.746410 36 1 0 -1.646872 -2.529407 -1.465627 37 1 0 -0.212393 -3.269229 -0.733895 38 1 0 -1.187102 1.430071 -1.201692 39 1 0 -2.826933 0.228589 -2.503493 40 1 0 -5.949627 -1.729856 0.802075 41 1 0 -5.179905 -0.279718 -3.172796 42 1 0 -3.793316 2.101931 2.411725 43 1 0 3.058314 -1.114290 3.258709 44 1 0 -3.024253 4.579912 -0.849875 45 1 0 5.054362 -0.489779 2.415177 46 1 0 3.078579 0.343283 -1.310206 47 1 0 7.153858 0.399432 1.512822 48 1 0 5.198772 1.238097 -2.231822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439098 0.000000 3 F 8.755116 4.678916 0.000000 4 O 4.610434 4.273332 6.297522 0.000000 5 N 5.076692 3.631712 6.197546 2.932419 0.000000 6 N 2.562273 5.336623 8.720844 3.129014 4.813266 7 N 5.930692 4.755645 6.548148 2.773972 1.351490 8 N 7.158673 4.994026 6.384154 4.783390 2.189758 9 N 9.352236 12.859124 15.798900 9.556356 11.101297 10 C 3.861750 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369625 2.393664 3.840773 12 C 3.673162 2.969669 6.385353 2.407405 1.449722 13 C 5.018745 2.372205 4.138974 2.420093 2.916997 14 C 3.916884 4.080607 6.379937 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231487 1.352149 3.591915 3.738332 3.481546 17 C 6.260156 3.616268 3.612973 2.746980 3.657882 18 C 2.537916 6.261434 9.979455 4.399058 5.662354 19 C 6.538941 2.333991 2.345268 4.868624 4.520576 20 C 7.406455 4.111189 2.355565 4.136316 4.658348 21 C 5.961520 3.835145 6.096330 4.202547 1.341979 22 C 1.712090 6.011045 10.155306 5.138963 5.874717 23 C 7.499631 3.590307 1.341039 4.994355 4.997640 24 C 3.978994 7.641532 11.139098 5.197337 6.619282 25 C 7.073826 5.392252 6.615665 4.016513 2.090195 26 C 4.702538 8.726211 12.441098 6.559907 7.734998 27 C 4.976473 8.076607 11.085713 4.927040 6.716167 28 C 6.077492 10.003444 13.546882 7.484976 8.757201 29 C 6.293998 9.440117 12.307830 6.097656 7.868073 30 C 6.766618 10.329659 13.491596 7.290762 8.821314 31 C 8.191201 11.720457 14.751661 8.516544 10.059365 32 H 2.768307 2.329923 6.077217 3.305787 4.106431 33 H 3.272568 3.896494 7.442485 2.595915 2.072904 34 H 3.416614 2.314489 6.347778 3.355846 2.059477 35 H 4.387101 4.941331 6.929478 2.535731 5.195845 36 H 4.784279 3.885970 5.443343 3.114812 5.176261 37 H 3.821643 4.587196 7.067396 3.851739 5.940212 38 H 5.206650 4.606652 6.390867 0.977350 2.436211 39 H 6.469808 4.494366 4.497763 2.325276 3.850436 40 H 6.940891 2.570399 2.609880 5.841366 5.225284 41 H 8.361935 5.195118 2.599135 4.755788 5.451326 42 H 5.870003 3.462481 6.119771 4.877827 2.131624 43 H 2.446471 6.821240 11.114607 6.183114 6.698346 44 H 8.006811 6.393885 7.112863 4.610725 3.131518 45 H 4.433281 8.694717 12.675496 7.051033 7.968264 46 H 4.908832 7.463989 10.167061 4.009193 6.076177 47 H 6.775795 10.857098 14.537815 8.520406 9.655104 48 H 7.117698 9.921625 12.430347 6.258085 8.183961 6 7 8 9 10 6 N 0.000000 7 N 5.090221 0.000000 8 N 6.964221 2.254399 0.000000 9 N 7.613547 10.703604 12.696915 0.000000 10 C 3.234831 2.975871 4.497713 10.392803 0.000000 11 C 2.496691 4.453587 5.941467 10.053297 1.562212 12 C 3.588731 2.428883 3.608840 10.445484 1.547209 13 C 4.674936 3.425757 4.407559 11.835107 1.535057 14 C 3.025092 5.385344 7.024930 10.102413 2.553699 15 C 1.298968 4.888087 6.496035 8.873385 2.558503 16 C 5.524583 4.317599 4.691577 12.934751 2.577535 17 C 5.502846 3.705000 4.720978 12.228990 2.548756 18 C 1.377523 5.990192 7.759630 6.865595 4.443917 19 C 6.854943 5.239811 5.241084 14.231322 3.867771 20 C 6.838025 4.733853 5.264703 13.582217 3.844791 21 C 6.060422 2.199029 1.324460 12.290243 3.602468 22 C 2.315154 6.471053 7.945861 7.773981 4.816208 23 C 7.398525 5.388170 5.486581 14.502758 4.332896 24 C 2.454675 6.708608 8.609458 5.395591 5.555430 25 C 6.400034 1.323738 1.353564 11.740680 4.126174 26 C 3.744734 7.874849 9.663858 4.833287 6.839293 27 C 2.832087 6.533941 8.614450 4.833661 5.624601 28 C 4.879699 8.737887 10.593578 3.511325 7.940696 29 C 4.217401 7.546216 9.641800 3.511309 6.917330 30 C 5.073885 8.595347 10.588054 2.592014 7.979781 31 C 6.468531 9.728577 11.726552 1.163399 9.297890 32 H 3.329167 4.967447 6.097715 10.940799 2.143590 33 H 2.971082 2.732557 4.162031 9.472603 2.161034 34 H 4.073247 3.303456 3.919513 11.130249 2.194551 35 H 2.800216 5.292551 7.171689 9.324216 2.831203 36 H 4.064205 5.514767 6.981143 11.070533 2.769908 37 H 3.253518 6.388646 7.984477 10.137290 3.502508 38 H 3.791042 1.918971 4.050317 9.732372 1.934193 39 H 5.277270 3.548291 4.951696 11.529040 2.710643 40 H 7.586062 6.077394 5.799654 15.069923 4.730404 41 H 7.579704 5.307387 5.847978 13.991608 4.714263 42 H 6.414314 3.228223 2.153102 12.899514 4.011329 43 H 3.359212 7.329332 8.687072 7.745217 5.835019 44 H 7.101369 2.103291 2.150387 11.898589 4.960479 45 H 4.108442 8.273308 9.903864 5.634089 7.126657 46 H 2.452420 5.808021 7.969538 5.652280 4.850096 47 H 5.845859 9.678942 11.457259 3.494544 8.916824 48 H 4.846295 7.696454 9.852464 3.494774 7.247744 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157611 3.104847 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922276 18 C 3.675874 4.458238 5.914249 4.279831 2.220949 19 C 4.438823 4.406866 2.451882 4.834034 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587012 6.197633 4.757828 2.438891 23 C 5.074063 5.088470 2.797945 5.177825 6.532326 24 C 4.942240 5.582786 7.052454 5.333109 3.584987 25 C 5.643745 3.478775 4.235298 6.573622 6.148192 26 C 6.172391 6.711970 8.344810 6.611995 4.731266 27 C 5.224581 5.847183 7.072561 5.375691 4.124307 28 C 7.364725 7.843516 9.450386 7.687253 5.979219 29 C 6.587306 7.114736 8.343128 6.648681 5.509909 30 C 7.548364 8.024804 9.455164 7.708306 6.310055 31 C 8.922859 9.347696 10.754833 9.014329 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579910 34 H 2.767853 1.089768 2.829550 4.236450 3.133505 35 H 2.167194 4.189388 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788214 3.750410 39 H 3.766740 3.870757 2.131121 3.653089 4.950883 40 H 5.147800 5.092095 3.427727 5.607345 6.468996 41 H 5.633701 5.710889 3.427738 5.396273 7.033532 42 H 5.098077 2.873367 3.931634 6.400639 5.626443 43 H 4.948404 5.464107 7.199072 5.798114 3.498729 44 H 6.490804 4.461888 5.034052 7.289017 6.983628 45 H 6.359028 6.879120 8.609569 6.921985 4.861905 46 H 4.573189 5.258232 6.231617 4.612184 3.718029 47 H 8.303655 8.740510 10.432170 8.663660 6.875379 48 H 7.050534 7.552736 8.594966 6.975322 6.140502 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299012 6.832941 4.530033 4.985246 22 C 6.664060 7.300779 1.373746 8.017094 8.567291 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274902 9.174914 25 C 4.906912 4.337302 7.253846 5.578293 5.069979 26 C 9.134345 9.162827 2.510949 10.499937 10.528433 27 C 8.129766 7.592920 2.482733 9.429847 8.963014 28 C 10.331752 10.158945 3.780362 11.689538 11.537154 29 C 9.451410 8.762176 3.762700 10.734357 10.121732 30 C 10.479801 9.985237 4.273612 11.801955 11.358465 31 C 11.825688 11.203397 5.702207 13.133287 12.566735 32 H 2.738177 3.859478 4.307831 3.970261 4.827054 33 H 4.139902 4.491909 3.634723 5.471533 5.748346 34 H 2.893780 4.122798 4.799490 4.169901 5.117261 35 H 4.547222 3.840707 4.099331 5.565016 4.988873 36 H 3.346744 3.011414 5.347139 4.128570 3.849931 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023046 2.901098 4.936318 5.078000 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699274 4.790496 7.109227 4.386667 5.355542 43 H 7.582531 8.339972 2.220425 8.924875 9.593255 44 H 5.794326 4.888793 7.956042 6.362387 5.528008 45 H 9.254848 9.552143 2.745105 10.623705 10.892642 46 H 7.371351 6.637275 2.671094 8.625665 7.994813 47 H 11.260856 11.187189 4.655542 12.627801 12.564479 48 H 9.793107 8.846752 4.630079 11.020831 10.172411 21 22 23 24 25 21 C 0.000000 22 C 6.881916 0.000000 23 C 5.063880 8.855662 0.000000 24 C 7.827607 2.538461 9.809946 0.000000 25 C 2.090980 7.665372 5.625305 7.948179 0.000000 26 C 8.869172 3.026385 11.110379 1.403718 9.062909 27 C 7.996266 3.776906 9.773094 1.403218 7.763265 28 C 9.908436 4.409872 12.216135 2.425840 9.888851 29 C 9.132346 4.958865 11.008122 2.426748 8.707813 30 C 10.032640 5.218557 12.175430 2.803577 9.731541 31 C 11.259232 6.623472 13.446249 4.232192 10.808370 32 H 4.945083 4.212169 4.845076 5.688502 6.036413 33 H 3.200940 3.826946 6.131360 4.664262 3.871316 34 H 2.646437 4.615843 5.108658 6.064866 4.137499 35 H 6.403969 4.873245 5.722727 4.902781 6.523930 36 H 6.147266 5.781237 4.315747 6.398498 6.582060 37 H 7.005553 4.632292 5.935099 5.352409 7.591965 38 H 3.674878 5.668589 5.125129 5.630422 3.138569 39 H 4.680238 7.284720 3.372950 7.430686 4.273573 40 H 5.044405 8.517360 2.162736 9.989480 6.329246 41 H 5.767355 9.439582 2.145524 9.847001 5.532925 42 H 1.081130 6.952313 5.157140 8.219120 3.150568 43 H 7.618061 1.080610 9.826928 2.948439 8.470745 44 H 3.136696 8.482510 6.216937 8.509198 1.081487 45 H 9.018343 2.729625 11.352693 2.165551 9.438804 46 H 7.395701 4.042899 8.870573 2.147512 7.057017 47 H 10.758881 5.069039 13.205111 3.408739 10.799519 48 H 9.461087 5.900687 11.162468 3.409931 8.811276 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718288 3.718387 2.452951 2.452757 1.428615 32 H 6.808400 6.143540 8.076897 7.522895 8.394715 33 H 5.737310 4.985643 6.842665 6.223757 7.057509 34 H 7.087463 6.531936 8.309368 7.839541 8.647149 35 H 6.243187 4.689296 7.183870 5.876935 7.031769 36 H 7.694154 6.366697 8.754314 7.608216 8.721883 37 H 6.515609 5.540912 7.612542 6.793077 7.738472 38 H 6.950334 5.295572 7.808306 6.372759 7.561264 39 H 8.816600 7.037901 9.704911 8.114770 9.397445 40 H 11.155681 10.252732 12.394147 11.584662 12.596345 41 H 11.226112 9.504220 12.161911 10.585106 11.875158 42 H 9.192598 8.547910 10.312022 9.739830 10.566360 43 H 2.918973 4.322931 4.254899 5.323121 5.299477 44 H 9.622590 8.174459 10.336540 8.997519 10.053701 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375609 3.252962 0.000000 34 H 10.008961 2.605517 1.778922 0.000000 35 H 8.273453 3.059628 4.266716 4.747886 0.000000 36 H 10.001529 2.495851 4.718873 4.526875 1.776026 37 H 9.047425 2.476030 4.855838 4.878032 1.774296 38 H 8.729624 4.034592 2.598107 3.460081 3.490685 39 H 10.546899 4.319925 4.529530 4.581903 3.540351 40 H 13.954410 4.494530 6.149403 4.651211 6.434444 41 H 13.020483 5.807067 6.601175 6.116758 5.550741 42 H 11.839071 4.907537 3.584447 2.546366 6.838150 43 H 6.633713 5.144525 4.666057 5.396521 5.930004 44 H 11.033564 6.968099 4.765887 5.189772 7.119254 45 H 4.581221 6.840280 5.920974 7.093423 6.713279 46 H 4.596591 5.578253 4.518375 6.038679 3.823376 47 H 2.676191 8.953777 7.720572 9.141100 8.206102 48 H 2.676153 8.052321 6.726570 8.371732 6.088331 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174312 4.711904 2.413978 0.000000 40 H 4.929042 6.135530 6.056556 4.951112 0.000000 41 H 4.523036 6.289801 4.769812 2.498563 4.300578 42 H 6.410176 7.181037 4.505610 5.348147 4.682226 43 H 6.816207 5.593047 6.662771 8.345205 9.357189 44 H 7.267651 8.338407 3.663386 4.659120 7.148421 45 H 8.007949 6.736520 7.464813 9.317949 11.190517 46 H 5.532303 4.920658 4.403285 6.025957 9.500954 47 H 9.741770 8.530443 8.831898 10.759933 13.294373 48 H 7.851368 7.200033 6.471276 8.093507 11.928960 41 42 43 44 45 41 H 0.000000 42 H 6.227499 0.000000 43 H 10.484704 7.616186 0.000000 44 H 5.801621 4.167719 9.289888 0.000000 45 H 11.662323 9.219456 2.255164 10.080990 0.000000 46 H 8.488812 8.010527 4.795823 7.443486 4.298394 47 H 13.211282 11.115176 4.702441 11.254007 2.452106 48 H 10.531198 10.157085 6.345172 8.983076 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711838222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2304 1860. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3132 599. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001634 -0.000001139 2 9 0.000000011 -0.000000372 -0.000000425 3 9 -0.000000394 0.000001980 -0.000000065 4 8 -0.000000111 0.000000949 0.000000345 5 7 0.000000181 -0.000000092 0.000001312 6 7 -0.000000118 -0.000000473 -0.000000657 7 7 0.000000750 0.000000617 0.000001699 8 7 0.000000867 0.000000067 0.000002743 9 7 0.000000077 -0.000000576 0.000000071 10 6 -0.000000137 0.000000376 0.000000034 11 6 -0.000000191 0.000000015 -0.000000730 12 6 0.000000270 -0.000000527 0.000000479 13 6 -0.000000154 0.000000781 0.000000063 14 6 -0.000000459 0.000000670 -0.000001291 15 6 -0.000000086 -0.000000583 -0.000000782 16 6 -0.000000118 0.000000399 -0.000000220 17 6 -0.000000225 0.000001581 0.000000233 18 6 -0.000000030 -0.000001081 -0.000000802 19 6 -0.000000195 0.000000787 -0.000000255 20 6 -0.000000331 0.000001986 0.000000152 21 6 0.000000349 -0.000000289 0.000001778 22 6 0.000000070 -0.000001687 -0.000000838 23 6 -0.000000315 0.000001565 -0.000000026 24 6 0.000000071 -0.000000937 -0.000000530 25 6 0.000000323 0.000000217 0.000002220 26 6 0.000000094 -0.000001598 -0.000000662 27 6 -0.000000069 -0.000000225 -0.000000297 28 6 0.000000102 -0.000001497 -0.000000424 29 6 -0.000000079 -0.000000142 -0.000000177 30 6 0.000000058 -0.000000764 -0.000000223 31 6 0.000000266 -0.000000545 -0.000000137 32 1 -0.000000212 -0.000000323 -0.000001025 33 1 0.000000306 -0.000000643 0.000000623 34 1 0.000000231 -0.000000846 0.000000368 35 1 -0.000000509 0.000000994 -0.000001070 36 1 -0.000000557 0.000001077 -0.000001347 37 1 -0.000000614 0.000000447 -0.000001917 38 1 0.000000097 0.000000865 0.000000898 39 1 -0.000000252 0.000001876 0.000000360 40 1 -0.000000193 0.000000467 -0.000000415 41 1 -0.000000398 0.000002618 0.000000325 42 1 0.000000587 -0.000000763 0.000001483 43 1 0.000000173 -0.000002326 -0.000001004 44 1 0.000000623 0.000000956 0.000002873 45 1 0.000000150 -0.000002118 -0.000000875 46 1 -0.000000096 0.000000246 -0.000000201 47 1 0.000000220 -0.000001949 -0.000000588 48 1 -0.000000059 0.000000453 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002873 RMS 0.000000898 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 0.000000056 Search for a local minimum. Step number 276 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 276 DE= 8.82D-11 DEPred=-2.79D-11 R=-3.16D+00 Trust test=-3.16D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 276 275 274 273 272 271 270 269 268 267 RFO step: Lambda=-6.29597322D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47775 0.52225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 -0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65701 0.00000 -0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 -0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 -0.00000 0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 -0.00000 0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 -0.00000 0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 -0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 -0.00000 0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 -0.00000 0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 -0.00000 0.00000 0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 -0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 -0.00000 0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 -0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 -0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 -0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 -0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 -0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 0.00000 1.95691 A7 1.79345 -0.00000 -0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 -0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 -0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 -0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 -0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 -0.00000 0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 -0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 -0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 -0.00000 0.00000 1.89921 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 -0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 -0.00000 0.00000 0.00000 1.89205 A23 1.87690 -0.00000 -0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 -0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 -0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 -0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 0.00000 -0.00000 0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 -0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 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3.14000 D116 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 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 0.000029 0.000004 NO Predicted change in Energy=-2.529101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595305 2.560098 2 9 0 -3.572668 -1.272254 1.666715 3 9 0 -6.950207 -1.307321 -1.571070 4 8 0 -0.926174 0.488286 -1.189493 5 7 0 -2.337243 2.045232 0.855962 6 7 0 1.552297 -0.731094 0.280556 7 7 0 -2.056183 2.825215 -0.211352 8 7 0 -3.813784 3.660741 0.926653 9 7 0 8.536334 1.812215 -1.368957 10 6 0 -1.598768 -0.113591 -0.111401 11 6 0 -0.842050 -1.436832 0.230532 12 6 0 -1.565811 0.843143 1.104094 13 6 0 -3.049143 -0.441384 -0.492667 14 6 0 -0.675953 -2.318599 -1.010140 15 6 0 0.497081 -1.198521 0.876668 16 6 0 -3.964459 -0.998945 0.401762 17 6 0 -3.519976 -0.193052 -1.784363 18 6 0 2.634597 -0.650796 1.128935 19 6 0 -5.275869 -1.299030 0.071125 20 6 0 -4.827798 -0.476993 -2.166571 21 6 0 -3.386772 2.555514 1.518540 22 6 0 2.388949 -1.078351 2.411134 23 6 0 -5.685241 -1.026161 -1.225824 24 6 0 3.909276 -0.131163 0.612460 25 6 0 -2.971899 3.777370 -0.126801 26 6 0 5.071610 -0.109691 1.399189 27 6 0 3.974870 0.359432 -0.700564 28 6 0 6.261750 0.388706 0.895837 29 6 0 5.160107 0.859899 -1.215742 30 6 0 6.313197 0.878178 -0.418286 31 6 0 7.538593 1.392820 -0.942206 32 1 0 -1.464041 -1.965963 0.958900 33 1 0 -0.528802 1.131599 1.293854 34 1 0 -1.974403 0.369038 1.996209 35 1 0 -0.042107 -1.822168 -1.746419 36 1 0 -1.646868 -2.529395 -1.465640 37 1 0 -0.212389 -3.269221 -0.733912 38 1 0 -1.187106 1.430082 -1.201682 39 1 0 -2.826934 0.228606 -2.503491 40 1 0 -5.949625 -1.729864 0.802065 41 1 0 -5.179905 -0.279701 -3.172797 42 1 0 -3.793317 2.101916 2.411743 43 1 0 3.058311 -1.114285 3.258708 44 1 0 -3.024269 4.579914 -0.849847 45 1 0 5.054338 -0.489684 2.415210 46 1 0 3.078606 0.343193 -1.310241 47 1 0 7.153837 0.399514 1.512852 48 1 0 5.198802 1.237997 -2.231859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610429 4.273331 6.297522 0.000000 5 N 5.076682 3.631709 6.197543 2.932419 0.000000 6 N 2.562273 5.336624 8.720845 3.129017 4.813273 7 N 5.930683 4.755641 6.548142 2.773971 1.351490 8 N 7.158661 4.994023 6.384153 4.783391 2.189757 9 N 9.352237 12.859129 15.798902 9.556362 11.101317 10 C 3.861746 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673152 2.969668 6.385352 2.407405 1.449722 13 C 5.018742 2.372205 4.138974 2.420093 2.916996 14 C 3.916888 4.080606 6.379937 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231484 1.352149 3.591915 3.738331 3.481543 17 C 6.260153 3.616268 3.612973 2.746980 3.657880 18 C 2.537916 6.261434 9.979455 4.399057 5.662355 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136317 4.658346 21 C 5.961508 3.835143 6.096331 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138959 5.874710 23 C 7.499629 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641533 11.139099 5.197338 6.619288 25 C 7.073816 5.392247 6.615658 4.016513 2.090194 26 C 4.702538 8.726205 12.441095 6.559898 7.734978 27 C 4.976473 8.076617 11.085718 4.927056 6.716209 28 C 6.077493 10.003440 13.546880 7.484969 8.757188 29 C 6.293999 9.440127 12.307835 6.097672 7.868114 30 C 6.766618 10.329662 13.491598 7.290766 8.821329 31 C 8.191202 11.720461 14.751663 8.516549 10.059382 32 H 2.768308 2.329923 6.077217 3.305788 4.106430 33 H 3.272558 3.896493 7.442484 2.595914 2.072904 34 H 3.416603 2.314488 6.347778 3.355846 2.059476 35 H 4.387104 4.941331 6.929478 2.535733 5.195846 36 H 4.784283 3.885970 5.443343 3.114813 5.176260 37 H 3.821651 4.587195 7.067395 3.851740 5.940212 38 H 5.206643 4.606651 6.390865 0.977350 2.436210 39 H 6.469806 4.494366 4.497763 2.325277 3.850436 40 H 6.940889 2.570399 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755788 5.451325 42 H 5.869989 3.462481 6.119776 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183110 6.698338 44 H 8.006801 6.393880 7.112854 4.610724 3.131517 45 H 4.433281 8.694705 12.675490 7.051016 7.968219 46 H 4.908832 7.464006 10.167070 4.009226 6.076248 47 H 6.775794 10.857090 14.537810 8.520395 9.655076 48 H 7.117698 9.921640 12.430355 6.258109 8.184024 6 7 8 9 10 6 N 0.000000 7 N 5.090230 0.000000 8 N 6.964228 2.254399 0.000000 9 N 7.613547 10.703628 12.696940 0.000000 10 C 3.234834 2.975869 4.497714 10.392808 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588737 2.428883 3.608840 10.445497 1.547208 13 C 4.674938 3.425752 4.407559 11.835111 1.535057 14 C 3.025089 5.385343 7.024931 10.102406 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524584 4.317595 4.691575 12.934755 2.577534 17 C 5.502848 3.704995 4.720979 12.228993 2.548756 18 C 1.377523 5.990195 7.759631 6.865595 4.443917 19 C 6.854944 5.239806 5.241082 14.231325 3.867771 20 C 6.838026 4.733847 5.264703 13.582220 3.844791 21 C 6.060429 2.199029 1.324460 12.290264 3.602469 22 C 2.315154 6.471048 7.945852 7.773982 4.816205 23 C 7.398526 5.388164 5.486580 14.502760 4.332895 24 C 2.454675 6.708617 8.609465 5.395591 5.555432 25 C 6.400042 1.323738 1.353564 11.740708 4.126173 26 C 3.744736 7.874830 9.663833 4.833288 6.839286 27 C 2.832085 6.533989 8.614499 4.833662 5.624616 28 C 4.879700 8.737875 10.593561 3.511325 7.940691 29 C 4.217400 7.546265 9.641851 3.511309 6.917343 30 C 5.073885 8.595366 10.588072 2.592014 7.979786 31 C 6.468531 9.728599 11.726574 1.163399 9.297896 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971090 2.732558 4.162030 9.472618 2.161034 34 H 4.073251 3.303456 3.919512 11.130261 2.194551 35 H 2.800213 5.292552 7.171690 9.324209 2.831203 36 H 4.064203 5.514765 6.981144 11.070526 2.769908 37 H 3.253513 6.388646 7.984478 10.137279 3.502509 38 H 3.791047 1.918970 4.050318 9.732384 1.934193 39 H 5.277272 3.548287 4.951698 11.529043 2.710643 40 H 7.586063 6.077388 5.799652 15.069926 4.730404 41 H 7.579706 5.307381 5.847979 13.991610 4.714263 42 H 6.414319 3.228223 2.153102 12.899531 4.011330 43 H 3.359212 7.329327 8.687061 7.745219 5.835015 44 H 7.101378 2.103291 2.150387 11.898621 4.960478 45 H 4.108445 8.273264 9.903808 5.634089 7.126642 46 H 2.452416 5.808102 7.969620 5.652280 4.850123 47 H 5.845860 9.678914 11.457222 3.494545 8.916814 48 H 4.846292 7.696527 9.852543 3.494774 7.247765 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587005 6.197631 4.757831 2.438891 23 C 5.074063 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582790 7.052455 5.333107 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172393 6.711954 8.344804 6.612006 4.731267 27 C 5.224579 5.847214 7.072572 5.375671 4.124306 28 C 7.364726 7.843506 9.450382 7.687260 5.979219 29 C 6.587304 7.114765 8.343138 6.648663 5.509908 30 C 7.548364 8.024814 9.455167 7.708301 6.310055 31 C 8.922859 9.347708 10.754837 9.014322 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767852 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626443 43 H 4.948404 5.464100 7.199069 5.798117 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359032 6.879086 8.609557 6.922007 4.861908 46 H 4.573184 5.258286 6.231636 4.612148 3.718027 47 H 8.303657 8.740489 10.432162 8.663674 6.875380 48 H 7.050530 7.552780 8.594981 6.975294 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770291 4.299014 6.832942 4.530033 4.985248 22 C 6.664058 7.300777 1.373746 8.017092 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806560 1.470228 9.274903 9.174915 25 C 4.906907 4.337297 7.253849 5.578287 5.069973 26 C 9.134340 9.162822 2.510949 10.499933 10.528429 27 C 8.129776 7.592929 2.482733 9.429855 8.963021 28 C 10.331749 10.158941 3.780362 11.689536 11.537151 29 C 9.451419 8.762185 3.762700 10.734365 10.121739 30 C 10.479804 9.985239 4.273612 11.801958 11.358467 31 C 11.825692 11.203400 5.702207 13.133290 12.566737 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634724 5.471532 5.748346 34 H 2.893780 4.122798 4.799490 4.169901 5.117262 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347139 4.128570 3.849931 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023045 2.901097 4.936318 5.077999 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790501 7.109226 4.386671 5.355547 43 H 7.582529 8.339970 2.220425 8.924873 9.593253 44 H 5.794320 4.888788 7.956046 6.362379 5.528000 45 H 9.254837 9.552134 2.745106 10.623697 10.892634 46 H 7.371367 6.637291 2.671093 8.625677 7.994825 47 H 11.260849 11.187182 4.655543 12.627795 12.564473 48 H 9.793121 8.846765 4.630079 11.020843 10.172422 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 5.063881 8.855661 0.000000 24 C 7.827613 2.538461 9.809947 0.000000 25 C 2.090980 7.665366 5.625299 7.948189 0.000000 26 C 8.869148 3.026384 11.110375 1.403718 9.062887 27 C 7.996310 3.776907 9.773101 1.403218 7.763318 28 C 9.908420 4.409871 12.216132 2.425840 9.888838 29 C 9.132390 4.958866 11.008128 2.426748 8.707868 30 C 10.032655 5.218558 12.175432 2.803577 9.731562 31 C 11.259250 6.623473 13.446251 4.232192 10.808395 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826940 6.131359 4.664268 3.871316 34 H 2.646437 4.615836 5.108659 6.064869 4.137499 35 H 6.403970 4.873247 5.722727 4.902778 6.523931 36 H 6.147268 5.781239 4.315747 6.398497 6.582058 37 H 7.005554 4.632298 5.935099 5.352406 7.591964 38 H 3.674879 5.668584 5.125127 5.630427 3.138569 39 H 4.680241 7.284717 3.372950 7.430686 4.273570 40 H 5.044405 8.517358 2.162736 9.989481 6.329239 41 H 5.767357 9.439580 2.145524 9.847001 5.532920 42 H 1.081130 6.952302 5.157144 8.219123 3.150568 43 H 7.618051 1.080610 9.826926 2.948440 8.470737 44 H 3.136696 8.482505 6.216929 8.509209 1.081487 45 H 9.018292 2.729623 11.352686 2.165551 9.438753 46 H 7.395774 4.042900 8.870584 2.147512 7.057104 47 H 10.758848 5.069039 13.205106 3.408739 10.799486 48 H 9.461154 5.900688 11.162478 3.409931 8.811359 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808402 6.143536 8.076899 7.522892 8.394714 33 H 5.737291 4.985680 6.842653 6.223792 7.057521 34 H 7.087448 6.531962 8.309358 7.839567 8.647158 35 H 6.243198 4.689274 7.183877 5.876915 7.031763 36 H 7.694164 6.366679 8.754321 7.608198 8.721878 37 H 6.515627 5.540882 7.612555 6.793048 7.738463 38 H 6.950320 5.295602 7.808297 6.372788 7.561274 39 H 8.816595 7.037911 9.704908 8.114779 9.397447 40 H 11.155677 10.252739 12.394144 11.584669 12.596347 41 H 11.226108 9.504226 12.161908 10.585112 11.875159 42 H 9.192573 8.547949 10.312004 9.739869 10.566373 43 H 2.918971 4.322934 4.254899 5.323124 5.299479 44 H 9.622568 8.174515 10.336527 8.997578 10.053725 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375623 3.252962 0.000000 34 H 10.008971 2.605516 1.778923 0.000000 35 H 8.273446 3.059628 4.266717 4.747886 0.000000 36 H 10.001522 2.495852 4.718873 4.526875 1.776025 37 H 9.047415 2.476030 4.855839 4.878031 1.774296 38 H 8.729635 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319926 4.529530 4.581903 3.540352 40 H 13.954413 4.494530 6.149403 4.651211 6.434443 41 H 13.020485 5.807068 6.601174 6.116758 5.550741 42 H 11.839086 4.907537 3.584445 2.546366 6.838152 43 H 6.633715 5.144525 4.666050 5.396514 5.930007 44 H 11.033592 6.968098 4.765888 5.189772 7.119255 45 H 4.581221 6.840285 5.920933 7.093389 6.713301 46 H 4.596591 5.578248 4.518439 6.038724 3.823334 47 H 2.676191 8.953780 7.720547 9.141080 8.206115 48 H 2.676153 8.052316 6.726621 8.371770 6.088299 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929042 6.135530 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410179 7.181038 4.505612 5.348151 4.682229 43 H 6.816210 5.593053 6.662766 8.345202 9.357187 44 H 7.267648 8.338407 3.663386 4.659116 7.148414 45 H 8.007970 6.736557 7.464786 9.317940 11.190509 46 H 5.532271 4.920603 4.403341 6.025974 9.500966 47 H 9.741783 8.530466 8.831880 10.759926 13.294367 48 H 7.851340 7.199989 6.471321 8.093521 11.928970 41 42 43 44 45 41 H 0.000000 42 H 6.227505 0.000000 43 H 10.484702 7.616173 0.000000 44 H 5.801613 4.167719 9.289882 0.000000 45 H 11.662317 9.219403 2.255158 10.080938 0.000000 46 H 8.488822 8.010593 4.795826 7.443578 4.298394 47 H 13.211276 11.115141 4.702440 11.253974 2.452106 48 H 10.531207 10.157146 6.345176 8.983166 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711345883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 57. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1558 441. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 888. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000047 -0.000001574 -0.000001038 2 9 -0.000000033 -0.000000394 -0.000000408 3 9 -0.000000379 0.000001977 -0.000000061 4 8 -0.000000072 0.000000849 0.000000303 5 7 0.000000508 -0.000000069 0.000001166 6 7 0.000000052 -0.000000342 -0.000000684 7 7 0.000000264 0.000000330 0.000002008 8 7 0.000000538 0.000000269 0.000002355 9 7 0.000000077 -0.000000557 0.000000074 10 6 -0.000000041 0.000000355 0.000000061 11 6 -0.000000243 -0.000000003 -0.000000837 12 6 0.000000142 -0.000000251 0.000000606 13 6 -0.000000130 0.000000736 -0.000000004 14 6 -0.000000490 0.000000670 -0.000001317 15 6 -0.000000205 -0.000000623 -0.000000734 16 6 -0.000000130 0.000000375 -0.000000184 17 6 -0.000000263 0.000001563 0.000000176 18 6 0.000000048 -0.000001073 -0.000000606 19 6 -0.000000229 0.000000779 -0.000000254 20 6 -0.000000324 0.000001978 0.000000200 21 6 0.000000714 -0.000000550 0.000001761 22 6 0.000000076 -0.000001716 -0.000001038 23 6 -0.000000296 0.000001593 -0.000000065 24 6 -0.000000022 -0.000000968 -0.000000567 25 6 0.000000649 0.000000493 0.000002350 26 6 0.000000022 -0.000001618 -0.000000694 27 6 -0.000000060 -0.000000241 -0.000000199 28 6 0.000000134 -0.000001563 -0.000000343 29 6 -0.000000200 -0.000000105 -0.000000214 30 6 -0.000000022 -0.000000780 -0.000000195 31 6 0.000000410 -0.000000505 -0.000000209 32 1 -0.000000229 -0.000000327 -0.000001017 33 1 0.000000294 -0.000000683 0.000000636 34 1 0.000000263 -0.000000848 0.000000361 35 1 -0.000000477 0.000001014 -0.000001107 36 1 -0.000000573 0.000001095 -0.000001330 37 1 -0.000000600 0.000000447 -0.000001900 38 1 0.000000091 0.000000845 0.000000871 39 1 -0.000000251 0.000001861 0.000000375 40 1 -0.000000201 0.000000467 -0.000000410 41 1 -0.000000396 0.000002611 0.000000338 42 1 0.000000521 -0.000000798 0.000001603 43 1 0.000000125 -0.000002336 -0.000001065 44 1 0.000000585 0.000000972 0.000002875 45 1 0.000000185 -0.000002173 -0.000000904 46 1 -0.000000086 0.000000295 -0.000000194 47 1 0.000000249 -0.000001983 -0.000000607 48 1 -0.000000043 0.000000503 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002875 RMS 0.000000899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000047 Search for a local minimum. Step number 277 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 277 DE= -5.68D-11 DEPred=-2.53D-11 R= 2.25D+00 Trust test= 2.25D+00 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 277 276 275 274 273 272 271 270 269 268 RFO step: Lambda=-2.96156957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57280 0.42720 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 -0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 -0.00000 0.00000 2.65701 R6 1.84692 -0.00000 -0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 -0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 -0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 -0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 -0.00000 0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 -0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 -0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 -0.00000 0.00000 -0.00000 2.06543 R23 2.05936 0.00000 -0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 -0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 0.00000 0.00000 -0.00000 0.00000 2.06172 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63012 -0.00000 -0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 -0.00000 0.00000 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0.00000 0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 -0.00000 0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 -0.00000 0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 -0.00000 0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 -0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 -0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 -0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.748469D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595307 2.560099 2 9 0 -3.572668 -1.272250 1.666718 3 9 0 -6.950208 -1.307323 -1.571065 4 8 0 -0.926174 0.488282 -1.189495 5 7 0 -2.337240 2.045234 0.855956 6 7 0 1.552296 -0.731094 0.280557 7 7 0 -2.056180 2.825214 -0.211360 8 7 0 -3.813779 3.660744 0.926643 9 7 0 8.536331 1.812225 -1.368953 10 6 0 -1.598768 -0.113592 -0.111402 11 6 0 -0.842051 -1.436833 0.230535 12 6 0 -1.565809 0.843145 1.104091 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675954 -2.318603 -1.010136 15 6 0 0.497081 -1.198522 0.876670 16 6 0 -3.964459 -0.998943 0.401764 17 6 0 -3.519977 -0.193056 -1.784363 18 6 0 2.634596 -0.650797 1.128936 19 6 0 -5.275869 -1.299028 0.071129 20 6 0 -4.827799 -0.476998 -2.166569 21 6 0 -3.386768 2.555519 1.518533 22 6 0 2.388950 -1.078353 2.411134 23 6 0 -5.685241 -1.026163 -1.225821 24 6 0 3.909275 -0.131162 0.612462 25 6 0 -2.971895 3.777370 -0.126812 26 6 0 5.071614 -0.109712 1.399183 27 6 0 3.974863 0.359455 -0.700555 28 6 0 6.261754 0.388688 0.895832 29 6 0 5.160099 0.859924 -1.215732 30 6 0 6.313195 0.878182 -0.418284 31 6 0 7.538590 1.392827 -0.942202 32 1 0 -1.464042 -1.965962 0.958903 33 1 0 -0.528800 1.131600 1.293850 34 1 0 -1.974402 0.369042 1.996207 35 1 0 -0.042108 -1.822174 -1.746416 36 1 0 -1.646870 -2.529400 -1.465635 37 1 0 -0.212391 -3.269225 -0.733905 38 1 0 -1.187105 1.430078 -1.201687 39 1 0 -2.826934 0.228599 -2.503493 40 1 0 -5.949626 -1.729860 0.802070 41 1 0 -5.179906 -0.279708 -3.172796 42 1 0 -3.793313 2.101924 2.411738 43 1 0 3.058311 -1.114286 3.258709 44 1 0 -3.024264 4.579912 -0.849860 45 1 0 5.054347 -0.489724 2.415196 46 1 0 3.078595 0.343231 -1.310226 47 1 0 7.153845 0.399480 1.512840 48 1 0 5.198790 1.238039 -2.231843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610431 4.273331 6.297522 0.000000 5 N 5.076686 3.631710 6.197544 2.932419 0.000000 6 N 2.562273 5.336623 8.720844 3.129017 4.813270 7 N 5.930687 4.755641 6.548142 2.773971 1.351490 8 N 7.158665 4.994024 6.384155 4.783390 2.189757 9 N 9.352237 12.859126 15.798903 9.556361 11.101309 10 C 3.861747 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673155 2.969668 6.385352 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916996 14 C 3.916886 4.080607 6.379937 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231485 1.352149 3.591915 3.738331 3.481544 17 C 6.260154 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261433 9.979455 4.399058 5.662354 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136316 4.658347 21 C 5.961512 3.835144 6.096332 4.202548 1.341979 22 C 1.712090 6.011042 10.155305 5.138961 5.874712 23 C 7.499629 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641531 11.139099 5.197338 6.619285 25 C 7.073820 5.392248 6.615659 4.016512 2.090194 26 C 4.702538 8.726207 12.441096 6.559902 7.734986 27 C 4.976473 8.076612 11.085717 4.927050 6.716191 28 C 6.077492 10.003441 13.546881 7.484973 8.757193 29 C 6.293999 9.440122 12.307834 6.097666 7.868097 30 C 6.766618 10.329660 13.491598 7.290765 8.821322 31 C 8.191202 11.720458 14.751663 8.516548 10.059375 32 H 2.768307 2.329923 6.077217 3.305788 4.106430 33 H 3.272562 3.896493 7.442484 2.595914 2.072904 34 H 3.416606 2.314488 6.347778 3.355846 2.059477 35 H 4.387103 4.941331 6.929479 2.535733 5.195846 36 H 4.784281 3.885970 5.443344 3.114813 5.176261 37 H 3.821648 4.587196 7.067395 3.851740 5.940212 38 H 5.206646 4.606651 6.390866 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850436 40 H 6.940888 2.570399 2.609880 5.841366 5.225282 41 H 8.361934 5.195118 2.599135 4.755788 5.451325 42 H 5.869993 3.462482 6.119777 4.877828 2.131624 43 H 2.446471 6.821237 11.114605 6.183111 6.698340 44 H 8.006805 6.393880 7.112855 4.610724 3.131517 45 H 4.433280 8.694708 12.675492 7.051024 7.968237 46 H 4.908832 7.463998 10.167067 4.009213 6.076218 47 H 6.775794 10.857092 14.537812 8.520400 9.655087 48 H 7.117698 9.921633 12.430352 6.258099 8.183997 6 7 8 9 10 6 N 0.000000 7 N 5.090227 0.000000 8 N 6.964225 2.254399 0.000000 9 N 7.613547 10.703619 12.696929 0.000000 10 C 3.234833 2.975869 4.497714 10.392806 0.000000 11 C 2.496691 4.453586 5.941467 10.053297 1.562213 12 C 3.588735 2.428883 3.608840 10.445491 1.547208 13 C 4.674938 3.425753 4.407559 11.835110 1.535057 14 C 3.025090 5.385343 7.024931 10.102410 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524583 4.317595 4.691576 12.934754 2.577534 17 C 5.502847 3.704995 4.720980 12.228993 2.548756 18 C 1.377523 5.990194 7.759630 6.865595 4.443917 19 C 6.854943 5.239806 5.241083 14.231324 3.867771 20 C 6.838026 4.733848 5.264704 13.582220 3.844791 21 C 6.060426 2.199029 1.324460 12.290254 3.602469 22 C 2.315154 6.471050 7.945854 7.773982 4.816206 23 C 7.398526 5.388165 5.486581 14.502760 4.332895 24 C 2.454675 6.708613 8.609461 5.395591 5.555431 25 C 6.400039 1.323738 1.353564 11.740697 4.126173 26 C 3.744735 7.874839 9.663842 4.833288 6.839289 27 C 2.832085 6.533970 8.614478 4.833662 5.624609 28 C 4.879700 8.737881 10.593567 3.511325 7.940693 29 C 4.217400 7.546245 9.641828 3.511309 6.917338 30 C 5.073885 8.595359 10.588063 2.592014 7.979784 31 C 6.468531 9.728591 11.726564 1.163399 9.297894 32 H 3.329167 4.967445 6.097715 10.940799 2.143590 33 H 2.971086 2.732558 4.162030 9.472611 2.161034 34 H 4.073249 3.303456 3.919512 11.130255 2.194551 35 H 2.800214 5.292551 7.171690 9.324213 2.831203 36 H 4.064204 5.514765 6.981145 11.070530 2.769908 37 H 3.253515 6.388646 7.984478 10.137285 3.502509 38 H 3.791046 1.918969 4.050318 9.732380 1.934193 39 H 5.277272 3.548287 4.951698 11.529043 2.710643 40 H 7.586062 6.077389 5.799653 15.069925 4.730404 41 H 7.579706 5.307382 5.847980 13.991611 4.714263 42 H 6.414317 3.228223 2.153102 12.899522 4.011331 43 H 3.359212 7.329329 8.687063 7.745219 5.835017 44 H 7.101375 2.103291 2.150387 11.898610 4.960478 45 H 4.108443 8.273283 9.903830 5.634089 7.126648 46 H 2.452418 5.808068 7.969585 5.652281 4.850112 47 H 5.845860 9.678927 11.457236 3.494545 8.916818 48 H 4.846293 7.696497 9.852509 3.494774 7.247756 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458238 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834034 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587007 6.197631 4.757830 2.438891 23 C 5.074063 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582788 7.052455 5.333108 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172392 6.711960 8.344806 6.612001 4.731267 27 C 5.224580 5.847200 7.072568 5.375680 4.124306 28 C 7.364726 7.843510 9.450383 7.687258 5.979219 29 C 6.587305 7.114752 8.343134 6.648671 5.509908 30 C 7.548364 8.024809 9.455166 7.708303 6.310055 31 C 8.922860 9.347703 10.754836 9.014326 7.720508 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466706 4.151374 2.579911 34 H 2.767852 1.089768 2.829550 4.236449 3.133504 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788215 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950884 40 H 5.147800 5.092094 3.427727 5.607345 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931638 6.400641 5.626442 43 H 4.948404 5.464101 7.199070 5.798116 3.498729 44 H 6.490804 4.461888 5.034048 7.289016 6.983629 45 H 6.359031 6.879100 8.609562 6.921998 4.861907 46 H 4.573186 5.258263 6.231628 4.612164 3.718028 47 H 8.303656 8.740497 10.432166 8.663668 6.875379 48 H 7.050532 7.552761 8.594975 6.975306 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648121 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299015 6.832940 4.530034 4.985249 22 C 6.664058 7.300778 1.373746 8.017092 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806560 1.470228 9.274903 9.174915 25 C 4.906908 4.337298 7.253848 5.578288 5.069974 26 C 9.134342 9.162824 2.510949 10.499934 10.528431 27 C 8.129772 7.592926 2.482733 9.429852 8.963018 28 C 10.331750 10.158943 3.780362 11.689536 11.537153 29 C 9.451415 8.762182 3.762700 10.734362 10.121737 30 C 10.479802 9.985239 4.273612 11.801957 11.358467 31 C 11.825690 11.203399 5.702207 13.133289 12.566737 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491909 3.634723 5.471532 5.748346 34 H 2.893779 4.122798 4.799489 4.169900 5.117262 35 H 4.547222 3.840708 4.099331 5.565016 4.988874 36 H 3.346745 3.011415 5.347140 4.128571 3.849931 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023045 2.901097 4.936319 5.077999 4.221681 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657949 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699278 4.790501 7.109224 4.386672 5.355548 43 H 7.582529 8.339970 2.220425 8.924873 9.593253 44 H 5.794321 4.888788 7.956045 6.362380 5.528001 45 H 9.254841 9.552138 2.745106 10.623700 10.892637 46 H 7.371360 6.637285 2.671094 8.625672 7.994820 47 H 11.260851 11.187186 4.655543 12.627797 12.564476 48 H 9.793116 8.846760 4.630079 11.020838 10.172418 21 22 23 24 25 21 C 0.000000 22 C 6.881909 0.000000 23 C 5.063882 8.855661 0.000000 24 C 7.827609 2.538461 9.809946 0.000000 25 C 2.090980 7.665368 5.625300 7.948185 0.000000 26 C 8.869156 3.026384 11.110377 1.403718 9.062897 27 C 7.996290 3.776907 9.773098 1.403218 7.763296 28 C 9.908425 4.409871 12.216133 2.425840 9.888844 29 C 9.132370 4.958865 11.008126 2.426748 8.707845 30 C 10.032647 5.218557 12.175431 2.803577 9.731554 31 C 11.259242 6.623473 13.446251 4.232192 10.808386 32 H 4.945083 4.212170 4.845076 5.688501 6.036411 33 H 3.200938 3.826942 6.131359 4.664265 3.871316 34 H 2.646437 4.615837 5.108658 6.064867 4.137499 35 H 6.403970 4.873246 5.722728 4.902779 6.523930 36 H 6.147268 5.781239 4.315748 6.398498 6.582058 37 H 7.005554 4.632296 5.935099 5.352408 7.591964 38 H 3.674878 5.668586 5.125128 5.630425 3.138568 39 H 4.680241 7.284718 3.372950 7.430687 4.273570 40 H 5.044406 8.517358 2.162736 9.989480 6.329240 41 H 5.767358 9.439581 2.145524 9.847002 5.532921 42 H 1.081130 6.952304 5.157145 8.219120 3.150568 43 H 7.618053 1.080610 9.826926 2.948439 8.470740 44 H 3.136696 8.482507 6.216930 8.509205 1.081487 45 H 9.018311 2.729624 11.352689 2.165551 9.438774 46 H 7.395743 4.042900 8.870580 2.147512 7.057068 47 H 10.758860 5.069039 13.205108 3.408739 10.799501 48 H 9.461125 5.900688 11.162474 3.409931 8.811325 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385880 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522893 8.394714 33 H 5.737298 4.985663 6.842657 6.223776 7.057515 34 H 7.087453 6.531950 8.309361 7.839555 8.647153 35 H 6.243194 4.689284 7.183875 5.876924 7.031766 36 H 7.694160 6.366687 8.754318 7.608206 8.721880 37 H 6.515620 5.540895 7.612550 6.793061 7.738467 38 H 6.950327 5.295590 7.808302 6.372776 7.561271 39 H 8.816598 7.037908 9.704910 8.114777 9.397447 40 H 11.155678 10.252736 12.394145 11.584666 12.596346 41 H 11.226110 9.504225 12.161910 10.585111 11.875160 42 H 9.192581 8.547931 10.312009 9.739851 10.566365 43 H 2.918972 4.322933 4.254899 5.323123 5.299478 44 H 9.622578 8.174493 10.336534 8.997554 10.053716 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146598 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375616 3.252962 0.000000 34 H 10.008966 2.605516 1.778923 0.000000 35 H 8.273450 3.059628 4.266716 4.747886 0.000000 36 H 10.001526 2.495852 4.718873 4.526875 1.776025 37 H 9.047420 2.476030 4.855838 4.878031 1.774296 38 H 8.729632 4.034592 2.598107 3.460081 3.490686 39 H 10.546902 4.319926 4.529530 4.581903 3.540352 40 H 13.954412 4.494530 6.149403 4.651210 6.434444 41 H 13.020486 5.807067 6.601174 6.116758 5.550741 42 H 11.839078 4.907538 3.584445 2.546366 6.838152 43 H 6.633714 5.144525 4.666052 5.396515 5.930006 44 H 11.033582 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840283 5.920950 7.093402 6.713292 46 H 4.596591 5.578250 4.518411 6.038704 3.823352 47 H 2.676191 8.953779 7.720557 9.141087 8.206110 48 H 2.676153 8.052318 6.726599 8.371753 6.088313 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822067 0.000000 39 H 3.174312 4.711905 2.413978 0.000000 40 H 4.929043 6.135530 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410180 7.181038 4.505612 5.348151 4.682230 43 H 6.816209 5.593051 6.662768 8.345203 9.357186 44 H 7.267648 8.338406 3.663385 4.659116 7.148415 45 H 8.007961 6.736542 7.464798 9.317944 11.190511 46 H 5.532285 4.920627 4.403318 6.025968 9.500961 47 H 9.741778 8.530457 8.831888 10.759930 13.294369 48 H 7.851352 7.200009 6.471302 8.093517 11.928966 41 42 43 44 45 41 H 0.000000 42 H 6.227506 0.000000 43 H 10.484703 7.616175 0.000000 44 H 5.801614 4.167719 9.289884 0.000000 45 H 11.662320 9.219422 2.255161 10.080961 0.000000 46 H 8.488819 8.010564 4.795825 7.443540 4.298394 47 H 13.211279 11.115153 4.702440 11.253990 2.452106 48 H 10.531205 10.157119 6.345175 8.983129 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711918536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3116. Iteration 1 A*A^-1 deviation from orthogonality is 4.03D-15 for 350 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3116. Iteration 1 A^-1*A deviation from orthogonality is 4.55D-15 for 350 253. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001587 -0.000001063 2 9 -0.000000036 -0.000000395 -0.000000419 3 9 -0.000000397 0.000001974 -0.000000071 4 8 -0.000000046 0.000000802 0.000000315 5 7 0.000000364 -0.000000186 0.000001448 6 7 -0.000000189 -0.000000439 -0.000000606 7 7 0.000000455 0.000000501 0.000001653 8 7 0.000000735 -0.000000026 0.000002420 9 7 0.000000109 -0.000000548 0.000000061 10 6 -0.000000038 0.000000277 0.000000020 11 6 -0.000000202 -0.000000001 -0.000000749 12 6 0.000000279 -0.000000455 0.000000574 13 6 -0.000000152 0.000000757 0.000000030 14 6 -0.000000486 0.000000691 -0.000001307 15 6 -0.000000060 -0.000000540 -0.000000858 16 6 -0.000000131 0.000000393 -0.000000214 17 6 -0.000000229 0.000001565 0.000000206 18 6 -0.000000017 -0.000001035 -0.000000796 19 6 -0.000000198 0.000000779 -0.000000232 20 6 -0.000000326 0.000001990 0.000000168 21 6 0.000000442 -0.000000229 0.000001758 22 6 0.000000076 -0.000001756 -0.000000887 23 6 -0.000000313 0.000001577 -0.000000030 24 6 0.000000055 -0.000000949 -0.000000553 25 6 0.000000466 0.000000584 0.000002468 26 6 0.000000145 -0.000001572 -0.000000678 27 6 -0.000000023 -0.000000211 -0.000000300 28 6 0.000000138 -0.000001464 -0.000000555 29 6 0.000000031 -0.000000110 -0.000000103 30 6 0.000000061 -0.000000752 -0.000000227 31 6 0.000000057 -0.000000650 -0.000000058 32 1 -0.000000218 -0.000000315 -0.000001038 33 1 0.000000301 -0.000000643 0.000000641 34 1 0.000000246 -0.000000825 0.000000358 35 1 -0.000000488 0.000000999 -0.000001102 36 1 -0.000000564 0.000001092 -0.000001332 37 1 -0.000000607 0.000000458 -0.000001910 38 1 0.000000065 0.000000887 0.000000884 39 1 -0.000000250 0.000001870 0.000000368 40 1 -0.000000201 0.000000466 -0.000000418 41 1 -0.000000403 0.000002616 0.000000327 42 1 0.000000590 -0.000000784 0.000001513 43 1 0.000000182 -0.000002336 -0.000001000 44 1 0.000000616 0.000000935 0.000002879 45 1 0.000000159 -0.000002149 -0.000000871 46 1 -0.000000104 0.000000255 -0.000000202 47 1 0.000000195 -0.000001959 -0.000000601 48 1 -0.000000060 0.000000449 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002879 RMS 0.000000896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000024 Search for a local minimum. Step number 278 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 278 DE= -1.82D-11 DEPred=-8.75D-12 R= 2.08D+00 Trust test= 2.08D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 278 277 276 275 274 273 272 271 270 269 RFO step: Lambda=-9.54037964D-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= 1.33518509D-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 3.30696 0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 -0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 -0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 -0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 -0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D3 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D4 3.13416 -0.00000 0.00000 0.00000 0.00000 3.13417 D5 -2.80321 0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 -0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 -0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 0.00000 0.00000 -0.00000 -0.00000 3.11056 D9 -0.00062 0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 -0.00000 0.00000 0.00000 0.00000 -0.98617 D11 1.10084 0.00000 0.00000 0.00000 0.00000 1.10084 D12 -3.12433 -0.00000 0.00000 0.00000 0.00000 -3.12433 D13 2.11781 -0.00000 0.00000 0.00000 0.00000 2.11781 D14 -2.07837 0.00000 0.00000 0.00000 0.00000 -2.07837 D15 -0.02035 -0.00000 0.00000 0.00000 0.00000 -0.02035 D16 -0.00451 0.00000 0.00000 0.00000 0.00000 -0.00451 D17 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D18 -3.11163 -0.00000 0.00000 -0.00000 -0.00000 -3.11163 D19 0.03714 -0.00000 0.00000 -0.00000 -0.00000 0.03714 D20 -0.00776 -0.00000 0.00000 -0.00000 -0.00000 -0.00776 D21 -3.11986 -0.00000 0.00000 -0.00000 -0.00000 -3.11987 D22 0.00455 0.00000 0.00000 0.00000 0.00000 0.00455 D23 -3.13388 0.00000 0.00000 -0.00000 -0.00000 -3.13388 D24 0.00561 -0.00000 0.00000 0.00000 0.00000 0.00561 D25 -3.14078 -0.00000 0.00000 -0.00000 -0.00000 -3.14078 D26 0.00736 -0.00000 0.00000 0.00000 0.00000 0.00736 D27 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D28 -0.00823 0.00000 0.00000 -0.00000 -0.00000 -0.00823 D29 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D30 -0.92512 -0.00000 0.00000 -0.00000 -0.00000 -0.92512 D31 1.24543 0.00000 0.00000 -0.00000 -0.00000 1.24543 D32 -2.98993 -0.00000 0.00000 -0.00000 -0.00000 -2.98993 D33 -2.99522 -0.00000 0.00000 -0.00000 -0.00000 -2.99522 D34 -0.82468 0.00000 0.00000 -0.00000 -0.00000 -0.82468 D35 1.22315 -0.00000 0.00000 -0.00000 -0.00000 1.22314 D36 1.17134 0.00000 0.00000 -0.00000 -0.00000 1.17134 D37 -2.94130 0.00000 0.00000 -0.00000 -0.00000 -2.94130 D38 -0.89347 -0.00000 0.00000 -0.00000 -0.00000 -0.89348 D39 1.15900 0.00000 0.00000 0.00000 0.00000 1.15900 D40 -0.92547 -0.00000 0.00000 0.00000 0.00000 -0.92547 D41 -3.02598 0.00000 0.00000 0.00000 0.00000 -3.02598 D42 -3.07281 0.00000 0.00000 0.00000 0.00000 -3.07281 D43 1.12590 -0.00000 0.00000 0.00000 0.00000 1.12590 D44 -0.97461 -0.00000 0.00000 0.00000 0.00000 -0.97461 D45 -0.96650 0.00000 0.00000 0.00000 0.00000 -0.96650 D46 -3.05097 0.00000 0.00000 0.00000 0.00000 -3.05097 D47 1.13171 0.00000 0.00000 0.00000 0.00000 1.13171 D48 -3.09827 0.00000 0.00000 0.00000 0.00000 -3.09827 D49 0.04798 -0.00000 0.00000 0.00000 0.00000 0.04798 D50 1.12400 -0.00000 0.00000 -0.00000 -0.00000 1.12400 D51 -2.01293 -0.00000 0.00000 -0.00000 -0.00000 -2.01293 D52 -0.98887 0.00000 0.00000 -0.00000 -0.00000 -0.98887 D53 2.15738 0.00000 0.00000 -0.00000 -0.00000 2.15738 D54 1.12337 -0.00000 0.00000 0.00000 0.00000 1.12337 D55 -0.97954 -0.00000 0.00000 0.00000 0.00000 -0.97954 D56 -3.06759 -0.00000 0.00000 0.00000 0.00000 -3.06759 D57 -1.07617 0.00000 0.00000 0.00000 0.00000 -1.07617 D58 3.10410 0.00000 0.00000 0.00000 0.00000 3.10410 D59 1.01605 0.00000 0.00000 0.00000 0.00000 1.01605 D60 -3.12209 -0.00000 0.00000 0.00000 0.00000 -3.12209 D61 1.05818 -0.00000 0.00000 0.00000 0.00000 1.05818 D62 -1.02986 -0.00000 0.00000 0.00000 0.00000 -1.02986 D63 1.92777 -0.00000 0.00000 -0.00001 -0.00001 1.92776 D64 -1.24531 -0.00000 0.00000 -0.00001 -0.00001 -1.24532 D65 -2.17287 -0.00000 0.00000 -0.00001 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3.13217 D84 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D85 0.00080 0.00000 0.00000 -0.00000 -0.00000 0.00080 D86 -3.13714 -0.00000 0.00000 -0.00001 -0.00001 -3.13714 D87 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D88 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D89 -3.06414 -0.00000 0.00000 -0.00004 -0.00004 -3.06418 D90 0.07831 -0.00000 0.00000 -0.00004 -0.00004 0.07827 D91 0.08102 -0.00000 0.00000 -0.00004 -0.00004 0.08098 D92 -3.05972 -0.00000 0.00000 -0.00004 -0.00004 -3.05976 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00178 0.00000 0.00000 -0.00000 -0.00000 0.00178 D95 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.13975 0.00000 0.00000 -0.00000 -0.00000 -3.13975 D97 3.14087 0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00235 0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D101 -3.13727 0.00000 0.00000 -0.00000 -0.00000 -3.13727 D102 0.00979 -0.00000 0.00000 -0.00000 -0.00000 0.00979 D103 0.00348 0.00000 0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 0.00000 -0.00001 -0.00001 -3.13265 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14084 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 0.00000 0.00000 0.00000 0.00000 3.13437 D112 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.883221D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595303 2.560095 2 9 0 -3.572667 -1.272259 1.666712 3 9 0 -6.950207 -1.307318 -1.571073 4 8 0 -0.926175 0.488292 -1.189490 5 7 0 -2.337245 2.045230 0.855969 6 7 0 1.552298 -0.731095 0.280553 7 7 0 -2.056187 2.825216 -0.211343 8 7 0 -3.813787 3.660737 0.926666 9 7 0 8.536338 1.812206 -1.368960 10 6 0 -1.598768 -0.113589 -0.111401 11 6 0 -0.842049 -1.436831 0.230529 12 6 0 -1.565812 0.843141 1.104097 13 6 0 -3.049143 -0.441383 -0.492668 14 6 0 -0.675952 -2.318594 -1.010146 15 6 0 0.497082 -1.198521 0.876665 16 6 0 -3.964459 -0.998946 0.401759 17 6 0 -3.519977 -0.193046 -1.784363 18 6 0 2.634597 -0.650795 1.128934 19 6 0 -5.275868 -1.299031 0.071122 20 6 0 -4.827798 -0.476987 -2.166572 21 6 0 -3.386774 2.555509 1.518549 22 6 0 2.388948 -1.078349 2.411132 23 6 0 -5.685240 -1.026159 -1.225826 24 6 0 3.909276 -0.131163 0.612459 25 6 0 -2.971904 3.777370 -0.126789 26 6 0 5.071603 -0.109665 1.399198 27 6 0 3.974878 0.359404 -0.700576 28 6 0 6.261744 0.388730 0.895845 29 6 0 5.160116 0.859868 -1.215754 30 6 0 6.313200 0.878173 -0.418288 31 6 0 7.538596 1.392812 -0.942208 32 1 0 -1.464040 -1.965965 0.958895 33 1 0 -0.528804 1.131598 1.293859 34 1 0 -1.974404 0.369033 1.996211 35 1 0 -0.042106 -1.822161 -1.746423 36 1 0 -1.646867 -2.529390 -1.465647 37 1 0 -0.212388 -3.269217 -0.733921 38 1 0 -1.187107 1.430088 -1.201676 39 1 0 -2.826934 0.228615 -2.503490 40 1 0 -5.949624 -1.729868 0.802060 41 1 0 -5.179905 -0.279692 -3.172797 42 1 0 -3.793318 2.101908 2.411752 43 1 0 3.058309 -1.114284 3.258707 44 1 0 -3.024275 4.579915 -0.849833 45 1 0 5.054325 -0.489634 2.415228 46 1 0 3.078620 0.343145 -1.310260 47 1 0 7.153826 0.399559 1.512868 48 1 0 5.198818 1.237944 -2.231879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439092 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610427 4.273331 6.297522 0.000000 5 N 5.076677 3.631709 6.197542 2.932419 0.000000 6 N 2.562273 5.336624 8.720845 3.129019 4.813276 7 N 5.930679 4.755639 6.548140 2.773971 1.351491 8 N 7.158656 4.994023 6.384153 4.783391 2.189757 9 N 9.352238 12.859130 15.798903 9.556364 11.101325 10 C 3.861743 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673148 2.969667 6.385352 2.407404 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916995 14 C 3.916890 4.080606 6.379937 2.823719 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231483 1.352149 3.591915 3.738331 3.481542 17 C 6.260152 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261433 9.979455 4.399057 5.662356 19 C 6.538938 2.333992 2.345268 4.868624 4.520572 20 C 7.406452 4.111189 2.355565 4.136317 4.658346 21 C 5.961502 3.835143 6.096331 4.202549 1.341979 22 C 1.712090 6.011041 10.155304 5.138958 5.874707 23 C 7.499628 3.590308 1.341039 4.994356 4.997637 24 C 3.978994 7.641533 11.139099 5.197339 6.619291 25 C 7.073812 5.392246 6.615656 4.016513 2.090194 26 C 4.702538 8.726202 12.441093 6.559893 7.734967 27 C 4.976474 8.076622 11.085721 4.927065 6.716230 28 C 6.077493 10.003438 13.546878 7.484966 8.757180 29 C 6.293999 9.440131 12.307838 6.097680 7.868135 30 C 6.766618 10.329663 13.491599 7.290768 8.821335 31 C 8.191202 11.720462 14.751664 8.516551 10.059390 32 H 2.768308 2.329922 6.077218 3.305788 4.106429 33 H 3.272553 3.896492 7.442484 2.595913 2.072904 34 H 3.416598 2.314488 6.347777 3.355846 2.059476 35 H 4.387106 4.941330 6.929478 2.535734 5.195846 36 H 4.784285 3.885969 5.443343 3.114814 5.176260 37 H 3.821654 4.587194 7.067395 3.851741 5.940212 38 H 5.206640 4.606650 6.390865 0.977350 2.436210 39 H 6.469805 4.494366 4.497763 2.325277 3.850435 40 H 6.940887 2.570400 2.609880 5.841366 5.225280 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869984 3.462482 6.119777 4.877829 2.131624 43 H 2.446470 6.821235 11.114604 6.183108 6.698335 44 H 8.006797 6.393878 7.112851 4.610724 3.131517 45 H 4.433281 8.694698 12.675487 7.051007 7.968195 46 H 4.908832 7.464014 10.167075 4.009243 6.076284 47 H 6.775795 10.857085 14.537808 8.520388 9.655060 48 H 7.117699 9.921647 12.430359 6.258121 8.184055 6 7 8 9 10 6 N 0.000000 7 N 5.090233 0.000000 8 N 6.964231 2.254399 0.000000 9 N 7.613547 10.703638 12.696951 0.000000 10 C 3.234835 2.975869 4.497714 10.392811 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588740 2.428883 3.608839 10.445503 1.547208 13 C 4.674939 3.425751 4.407559 11.835113 1.535057 14 C 3.025088 5.385343 7.024931 10.102403 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317593 4.691575 12.934757 2.577534 17 C 5.502849 3.704993 4.720979 12.228995 2.548756 18 C 1.377523 5.990196 7.759631 6.865595 4.443917 19 C 6.854944 5.239804 5.241082 14.231327 3.867771 20 C 6.838027 4.733845 5.264703 13.582221 3.844791 21 C 6.060432 2.199029 1.324460 12.290273 3.602470 22 C 2.315154 6.471045 7.945848 7.773983 4.816204 23 C 7.398527 5.388162 5.486580 14.502761 4.332895 24 C 2.454675 6.708620 8.609468 5.395591 5.555433 25 C 6.400046 1.323738 1.353564 11.740720 4.126172 26 C 3.744736 7.874819 9.663818 4.833288 6.839282 27 C 2.832084 6.534013 8.614524 4.833662 5.624623 28 C 4.879701 8.737867 10.593551 3.511325 7.940688 29 C 4.217399 7.546289 9.641876 3.511309 6.917350 30 C 5.073885 8.595374 10.588080 2.592014 7.979787 31 C 6.468531 9.728608 11.726584 1.163399 9.297898 32 H 3.329166 4.967445 6.097714 10.940798 2.143590 33 H 2.971093 2.732558 4.162030 9.472625 2.161034 34 H 4.073253 3.303456 3.919512 11.130267 2.194551 35 H 2.800211 5.292552 7.171691 9.324205 2.831203 36 H 4.064202 5.514764 6.981144 11.070522 2.769908 37 H 3.253511 6.388646 7.984478 10.137274 3.502509 38 H 3.791049 1.918969 4.050319 9.732389 1.934193 39 H 5.277273 3.548285 4.951698 11.529045 2.710643 40 H 7.586063 6.077387 5.799651 15.069928 4.730404 41 H 7.579706 5.307380 5.847979 13.991611 4.714263 42 H 6.414322 3.228223 2.153102 12.899540 4.011331 43 H 3.359212 7.329324 8.687057 7.745221 5.835014 44 H 7.101382 2.103291 2.150387 11.898634 4.960477 45 H 4.108446 8.273239 9.903777 5.634089 7.126634 46 H 2.452414 5.808144 7.969663 5.652281 4.850137 47 H 5.845861 9.678898 11.457201 3.494545 8.916808 48 H 4.846291 7.696564 9.852582 3.494774 7.247775 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458239 5.914249 4.279831 2.220949 19 C 4.438823 4.406864 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686861 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587003 6.197630 4.757832 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582792 7.052456 5.333106 3.584987 25 C 5.643744 3.478775 4.235293 6.573621 6.148193 26 C 6.172394 6.711945 8.344801 6.612012 4.731268 27 C 5.224577 5.847230 7.072578 5.375661 4.124305 28 C 7.364727 7.843500 9.450379 7.687264 5.979220 29 C 6.587302 7.114780 8.343143 6.648653 5.509907 30 C 7.548364 8.024819 9.455169 7.708298 6.310055 31 C 8.922859 9.347714 10.754839 9.014319 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767852 1.089768 2.829550 4.236449 3.133505 35 H 2.167193 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703355 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766741 3.870757 2.131121 3.653091 4.950884 40 H 5.147800 5.092093 3.427727 5.607344 6.468996 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931638 6.400640 5.626442 43 H 4.948404 5.464097 7.199068 5.798118 3.498729 44 H 6.490804 4.461888 5.034046 7.289016 6.983630 45 H 6.359035 6.879067 8.609551 6.922019 4.861909 46 H 4.573182 5.258313 6.231646 4.612129 3.718026 47 H 8.303658 8.740477 10.432158 8.663681 6.875381 48 H 7.050528 7.552802 8.594989 6.975279 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770291 4.299015 6.832942 4.530033 4.985248 22 C 6.664057 7.300776 1.373746 8.017091 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806560 1.470228 9.274904 9.174915 25 C 4.906905 4.337296 7.253850 5.578285 5.069971 26 C 9.134337 9.162819 2.510949 10.499930 10.528427 27 C 8.129780 7.592934 2.482733 9.429858 8.963024 28 C 10.331747 10.158939 3.780363 11.689534 11.537149 29 C 9.451424 8.762189 3.762700 10.734368 10.121742 30 C 10.479805 9.985240 4.273612 11.801959 11.358467 31 C 11.825693 11.203401 5.702207 13.133291 12.566738 32 H 2.738177 3.859479 4.307831 3.970261 4.827055 33 H 4.139901 4.491909 3.634725 5.471532 5.748345 34 H 2.893779 4.122798 4.799491 4.169900 5.117262 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347139 4.128570 3.849932 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023045 2.901097 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699278 4.790502 7.109225 4.386672 5.355548 43 H 7.582527 8.339969 2.220425 8.924872 9.593252 44 H 5.794318 4.888786 7.956047 6.362377 5.527998 45 H 9.254832 9.552129 2.745106 10.623692 10.892630 46 H 7.371375 6.637300 2.671093 8.625684 7.994831 47 H 11.260845 11.187179 4.655543 12.627792 12.564470 48 H 9.793128 8.846772 4.630079 11.020848 10.172427 21 22 23 24 25 21 C 0.000000 22 C 6.881904 0.000000 23 C 5.063881 8.855660 0.000000 24 C 7.827615 2.538461 9.809947 0.000000 25 C 2.090980 7.665363 5.625297 7.948192 0.000000 26 C 8.869135 3.026384 11.110373 1.403718 9.062874 27 C 7.996332 3.776908 9.773104 1.403218 7.763344 28 C 9.908411 4.409871 12.216130 2.425840 9.888828 29 C 9.132412 4.958867 11.008132 2.426748 8.707894 30 C 10.032661 5.218558 12.175433 2.803578 9.731571 31 C 11.259259 6.623474 13.446252 4.232192 10.808406 32 H 4.945083 4.212170 4.845077 5.688501 6.036410 33 H 3.200938 3.826936 6.131359 4.664271 3.871316 34 H 2.646437 4.615833 5.108658 6.064871 4.137499 35 H 6.403971 4.873248 5.722727 4.902777 6.523931 36 H 6.147268 5.781241 4.315747 6.398496 6.582057 37 H 7.005554 4.632301 5.935099 5.352405 7.591964 38 H 3.674879 5.668581 5.125127 5.630428 3.138569 39 H 4.680242 7.284717 3.372950 7.430687 4.273568 40 H 5.044404 8.517358 2.162736 9.989481 6.329237 41 H 5.767358 9.439579 2.145524 9.847002 5.532918 42 H 1.081130 6.952298 5.157146 8.219125 3.150568 43 H 7.618047 1.080610 9.826926 2.948440 8.470734 44 H 3.136696 8.482502 6.216926 8.509213 1.081487 45 H 9.018264 2.729622 11.352682 2.165551 9.438725 46 H 7.395812 4.042901 8.870590 2.147512 7.057148 47 H 10.758829 5.069038 13.205103 3.408739 10.799467 48 H 9.461188 5.900689 11.162483 3.409931 8.811401 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143535 8.076900 7.522890 8.394714 33 H 5.737281 4.985700 6.842646 6.223809 7.057527 34 H 7.087440 6.531976 8.309352 7.839581 8.647162 35 H 6.243204 4.689263 7.183881 5.876904 7.031760 36 H 7.694170 6.366670 8.754325 7.608189 8.721875 37 H 6.515637 5.540866 7.612561 6.793033 7.738459 38 H 6.950313 5.295617 7.808291 6.372802 7.561277 39 H 8.816592 7.037916 9.704906 8.114784 9.397449 40 H 11.155675 10.252742 12.394143 11.584673 12.596348 41 H 11.226106 9.504229 12.161907 10.585115 11.875160 42 H 9.192560 8.547969 10.311994 9.739889 10.566379 43 H 2.918970 4.322936 4.254899 5.323126 5.299480 44 H 9.622555 8.174542 10.336517 8.997606 10.053734 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375629 3.252962 0.000000 34 H 10.008976 2.605515 1.778923 0.000000 35 H 8.273443 3.059628 4.266717 4.747886 0.000000 36 H 10.001519 2.495852 4.718873 4.526875 1.776025 37 H 9.047411 2.476030 4.855839 4.878031 1.774296 38 H 8.729640 4.034592 2.598106 3.460081 3.490687 39 H 10.546903 4.319927 4.529530 4.581903 3.540353 40 H 13.954415 4.494530 6.149402 4.651210 6.434443 41 H 13.020486 5.807069 6.601174 6.116758 5.550742 42 H 11.839094 4.907537 3.584444 2.546366 6.838153 43 H 6.633716 5.144526 4.666047 5.396511 5.930008 44 H 11.033604 6.968097 4.765888 5.189772 7.119255 45 H 4.581221 6.840288 5.920911 7.093372 6.713313 46 H 4.596591 5.578244 4.518472 6.038747 3.823312 47 H 2.676191 8.953782 7.720534 9.141069 8.206123 48 H 2.676153 8.052313 6.726647 8.371790 6.088283 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056554 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410179 7.181038 4.505612 5.348152 4.682230 43 H 6.816211 5.593056 6.662763 8.345201 9.357186 44 H 7.267648 8.338407 3.663386 4.659114 7.148411 45 H 8.007981 6.736577 7.464771 9.317935 11.190504 46 H 5.532253 4.920575 4.403369 6.025984 9.500972 47 H 9.741791 8.530479 8.831869 10.759922 13.294364 48 H 7.851326 7.199967 6.471343 8.093529 11.928975 41 42 43 44 45 41 H 0.000000 42 H 6.227506 0.000000 43 H 10.484702 7.616169 0.000000 44 H 5.801611 4.167719 9.289879 0.000000 45 H 11.662314 9.219376 2.255155 10.080910 0.000000 46 H 8.488828 8.010627 4.795828 7.443624 4.298394 47 H 13.211274 11.115122 4.702439 11.253954 2.452105 48 H 10.531212 10.157177 6.345179 8.983212 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711022377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3313. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 350 253. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001534 -0.000001010 2 9 -0.000000064 -0.000000408 -0.000000387 3 9 -0.000000378 0.000001975 -0.000000063 4 8 -0.000000083 0.000000788 0.000000297 5 7 0.000000513 -0.000000006 0.000001214 6 7 0.000000025 -0.000000310 -0.000000717 7 7 0.000000138 0.000000256 0.000001969 8 7 0.000000392 0.000000189 0.000002319 9 7 0.000000194 -0.000000505 0.000000026 10 6 -0.000000020 0.000000324 0.000000076 11 6 -0.000000253 -0.000000008 -0.000000887 12 6 0.000000140 -0.000000216 0.000000656 13 6 -0.000000117 0.000000737 -0.000000048 14 6 -0.000000499 0.000000669 -0.000001336 15 6 -0.000000197 -0.000000632 -0.000000723 16 6 -0.000000129 0.000000373 -0.000000202 17 6 -0.000000251 0.000001557 0.000000192 18 6 0.000000038 -0.000001073 -0.000000549 19 6 -0.000000236 0.000000774 -0.000000245 20 6 -0.000000317 0.000001980 0.000000209 21 6 0.000000795 -0.000000570 0.000001780 22 6 0.000000063 -0.000001763 -0.000001034 23 6 -0.000000293 0.000001598 -0.000000062 24 6 -0.000000019 -0.000000971 -0.000000570 25 6 0.000000847 0.000000604 0.000002390 26 6 0.000000120 -0.000001587 -0.000000662 27 6 -0.000000014 -0.000000209 -0.000000282 28 6 0.000000166 -0.000001461 -0.000000600 29 6 0.000000061 -0.000000081 -0.000000078 30 6 0.000000169 -0.000000690 -0.000000289 31 6 -0.000000154 -0.000000748 0.000000027 32 1 -0.000000224 -0.000000324 -0.000001020 33 1 0.000000286 -0.000000680 0.000000643 34 1 0.000000278 -0.000000835 0.000000349 35 1 -0.000000473 0.000001015 -0.000001112 36 1 -0.000000573 0.000001101 -0.000001320 37 1 -0.000000593 0.000000446 -0.000001896 38 1 0.000000084 0.000000850 0.000000863 39 1 -0.000000250 0.000001859 0.000000375 40 1 -0.000000204 0.000000467 -0.000000412 41 1 -0.000000398 0.000002611 0.000000337 42 1 0.000000526 -0.000000790 0.000001597 43 1 0.000000118 -0.000002336 -0.000001079 44 1 0.000000569 0.000000992 0.000002857 45 1 0.000000174 -0.000002198 -0.000000899 46 1 -0.000000118 0.000000294 -0.000000195 47 1 0.000000191 -0.000002005 -0.000000607 48 1 -0.000000082 0.000000481 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002857 RMS 0.000000900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000050 Search for a local minimum. Step number 279 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 279 DE= 6.14D-11 DEPred=-6.88D-12 R=-8.92D+00 Trust test=-8.92D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 279 278 277 276 275 274 273 272 271 270 RFO step: Lambda=-4.43312548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 -0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 0.00000 0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 -0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 0.00000 0.00000 -0.00000 -0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 -0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 0.00000 0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07414 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 -0.00000 -0.00000 2.09851 A77 2.09331 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D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000362 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.828716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763584 -1.595311 2.560103 2 9 0 -3.572669 -1.272240 1.666725 3 9 0 -6.950210 -1.307328 -1.571058 4 8 0 -0.926173 0.488271 -1.189500 5 7 0 -2.337234 2.045239 0.855942 6 7 0 1.552294 -0.731093 0.280562 7 7 0 -2.056172 2.825212 -0.211377 8 7 0 -3.813771 3.660751 0.926618 9 7 0 8.536323 1.812244 -1.368946 10 6 0 -1.598767 -0.113595 -0.111403 11 6 0 -0.842052 -1.436835 0.230541 12 6 0 -1.565807 0.843149 1.104084 13 6 0 -3.049143 -0.441390 -0.492665 14 6 0 -0.675957 -2.318612 -1.010125 15 6 0 0.497080 -1.198522 0.876675 16 6 0 -3.964460 -0.998941 0.401770 17 6 0 -3.519977 -0.193067 -1.784362 18 6 0 2.634596 -0.650799 1.128939 19 6 0 -5.275870 -1.299026 0.071137 20 6 0 -4.827799 -0.477010 -2.166567 21 6 0 -3.386763 2.555528 1.518515 22 6 0 2.388951 -1.078358 2.411136 23 6 0 -5.685243 -1.026168 -1.225815 24 6 0 3.909273 -0.131162 0.612464 25 6 0 -2.971884 3.777371 -0.126834 26 6 0 5.071626 -0.109759 1.399167 27 6 0 3.974847 0.359506 -0.700535 28 6 0 6.261764 0.388646 0.895817 29 6 0 5.160082 0.859980 -1.215710 30 6 0 6.313190 0.878192 -0.418279 31 6 0 7.538583 1.392841 -0.942196 32 1 0 -1.464044 -1.965960 0.958912 33 1 0 -0.528797 1.131603 1.293842 34 1 0 -1.974401 0.369053 1.996204 35 1 0 -0.042110 -1.822188 -1.746407 36 1 0 -1.646872 -2.529410 -1.465623 37 1 0 -0.212394 -3.269232 -0.733889 38 1 0 -1.187102 1.430067 -1.201697 39 1 0 -2.826934 0.228583 -2.503495 40 1 0 -5.949627 -1.729853 0.802080 41 1 0 -5.179906 -0.279725 -3.172795 42 1 0 -3.793311 2.101938 2.411721 43 1 0 3.058314 -1.114290 3.258710 44 1 0 -3.024251 4.579910 -0.849887 45 1 0 5.054370 -0.489816 2.415165 46 1 0 3.078569 0.343318 -1.310192 47 1 0 7.153866 0.399400 1.512812 48 1 0 5.198761 1.238136 -2.231806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439098 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610436 4.273332 6.297522 0.000000 5 N 5.076695 3.631712 6.197546 2.932419 0.000000 6 N 2.562273 5.336622 8.720844 3.129014 4.813264 7 N 5.930695 4.755644 6.548147 2.773972 1.351490 8 N 7.158676 4.994026 6.384156 4.783390 2.189758 9 N 9.352236 12.859122 15.798901 9.556356 11.101291 10 C 3.861752 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089658 6.369625 2.393664 3.840773 12 C 3.673164 2.969669 6.385353 2.407405 1.449722 13 C 5.018746 2.372205 4.138974 2.420093 2.916998 14 C 3.916883 4.080608 6.379937 2.823716 5.028443 15 C 1.749970 4.146380 7.839985 3.023244 4.307639 16 C 5.231487 1.352149 3.591915 3.738332 3.481546 17 C 6.260157 3.616268 3.612973 2.746980 3.657882 18 C 2.537916 6.261433 9.979455 4.399059 5.662353 19 C 6.538941 2.333991 2.345268 4.868624 4.520576 20 C 7.406455 4.111189 2.355565 4.136316 4.658349 21 C 5.961522 3.835145 6.096333 4.202547 1.341979 22 C 1.712090 6.011044 10.155306 5.138965 5.874719 23 C 7.499631 3.590307 1.341039 4.994355 4.997641 24 C 3.978994 7.641530 11.139098 5.197337 6.619279 25 C 7.073829 5.392251 6.615665 4.016513 2.090195 26 C 4.702538 8.726212 12.441099 6.559911 7.735006 27 C 4.976472 8.076603 11.085712 4.927034 6.716151 28 C 6.077492 10.003445 13.546883 7.484979 8.757206 29 C 6.293998 9.440113 12.307829 6.097652 7.868058 30 C 6.766617 10.329657 13.491597 7.290762 8.821309 31 C 8.191201 11.720455 14.751661 8.516543 10.059359 32 H 2.768307 2.329923 6.077216 3.305787 4.106431 33 H 3.272571 3.896493 7.442485 2.595915 2.072904 34 H 3.416616 2.314489 6.347778 3.355846 2.059477 35 H 4.387100 4.941332 6.929479 2.535731 5.195845 36 H 4.784278 3.885972 5.443344 3.114811 5.176261 37 H 3.821640 4.587197 7.067396 3.851739 5.940212 38 H 5.206652 4.606652 6.390867 0.977350 2.436210 39 H 6.469809 4.494366 4.497763 2.325276 3.850437 40 H 6.940890 2.570399 2.609880 5.841366 5.225285 41 H 8.361935 5.195118 2.599135 4.755788 5.451327 42 H 5.870005 3.462482 6.119774 4.877827 2.131624 43 H 2.446471 6.821239 11.114606 6.183116 6.698347 44 H 8.006814 6.393885 7.112863 4.610724 3.131518 45 H 4.433280 8.694720 12.675498 7.051040 7.968281 46 H 4.908831 7.463982 10.167059 4.009182 6.076150 47 H 6.775794 10.857100 14.537817 8.520412 9.655115 48 H 7.117697 9.921619 12.430345 6.258077 8.183938 6 7 8 9 10 6 N 0.000000 7 N 5.090219 0.000000 8 N 6.964219 2.254399 0.000000 9 N 7.613547 10.703598 12.696906 0.000000 10 C 3.234830 2.975870 4.497713 10.392801 0.000000 11 C 2.496691 4.453586 5.941467 10.053297 1.562212 12 C 3.588729 2.428883 3.608840 10.445479 1.547209 13 C 4.674936 3.425756 4.407560 11.835107 1.535057 14 C 3.025093 5.385343 7.024930 10.102416 2.553699 15 C 1.298968 4.888087 6.496035 8.873385 2.558503 16 C 5.524582 4.317599 4.691578 12.934750 2.577535 17 C 5.502846 3.704999 4.720980 12.228990 2.548756 18 C 1.377523 5.990192 7.759629 6.865594 4.443917 19 C 6.854942 5.239810 5.241085 14.231322 3.867771 20 C 6.838025 4.733852 5.264705 13.582218 3.844791 21 C 6.060420 2.199029 1.324461 12.290235 3.602469 22 C 2.315154 6.471056 7.945862 7.773981 4.816209 23 C 7.398525 5.388169 5.486582 14.502758 4.332896 24 C 2.454675 6.708606 8.609455 5.395591 5.555430 25 C 6.400032 1.323738 1.353564 11.740673 4.126174 26 C 3.744734 7.874859 9.663867 4.833288 6.839297 27 C 2.832087 6.533925 8.614431 4.833661 5.624596 28 C 4.879699 8.737894 10.593585 3.511325 7.940698 29 C 4.217402 7.546200 9.641781 3.511309 6.917325 30 C 5.073885 8.595343 10.588047 2.592014 7.979780 31 C 6.468531 9.728572 11.726544 1.163399 9.297889 32 H 3.329167 4.967446 6.097716 10.940799 2.143590 33 H 2.971079 2.732558 4.162031 9.472598 2.161034 34 H 4.073244 3.303456 3.919513 11.130244 2.194551 35 H 2.800217 5.292550 7.171689 9.324219 2.831203 36 H 4.064206 5.514766 6.981144 11.070536 2.769908 37 H 3.253519 6.388646 7.984478 10.137294 3.502508 38 H 3.791041 1.918970 4.050317 9.732370 1.934193 39 H 5.277271 3.548290 4.951697 11.529041 2.710643 40 H 7.586061 6.077393 5.799656 15.069922 4.730404 41 H 7.579705 5.307386 5.847980 13.991610 4.714263 42 H 6.414312 3.228223 2.153102 12.899505 4.011330 43 H 3.359212 7.329335 8.687073 7.745216 5.835020 44 H 7.101368 2.103291 2.150387 11.898582 4.960479 45 H 4.108441 8.273327 9.903884 5.634089 7.126663 46 H 2.452422 5.807991 7.969507 5.652280 4.850087 47 H 5.845858 9.678956 11.457273 3.494545 8.916828 48 H 4.846296 7.696428 9.852434 3.494774 7.247736 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814346 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458237 5.914249 4.279831 2.220949 19 C 4.438823 4.406866 2.451882 4.834034 5.829747 20 C 4.749060 4.804225 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439585 22 C 3.914446 4.587013 6.197633 4.757827 2.438891 23 C 5.074063 5.088470 2.797945 5.177826 6.532326 24 C 4.942240 5.582784 7.052454 5.333110 3.584987 25 C 5.643744 3.478775 4.235297 6.573621 6.148192 26 C 6.172390 6.711976 8.344812 6.611991 4.731266 27 C 5.224582 5.847170 7.072558 5.375698 4.124307 28 C 7.364725 7.843520 9.450387 7.687250 5.979218 29 C 6.587307 7.114724 8.343125 6.648688 5.509909 30 C 7.548365 8.024800 9.455163 7.708308 6.310055 31 C 8.922860 9.347692 10.754833 9.014331 7.720507 32 H 1.094245 2.814698 2.635133 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579910 34 H 2.767853 1.089768 2.829550 4.236450 3.133504 35 H 2.167194 4.189388 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788214 3.750411 39 H 3.766739 3.870757 2.131121 3.653089 4.950883 40 H 5.147800 5.092095 3.427727 5.607346 6.468996 41 H 5.633700 5.710889 3.427738 5.396273 7.033532 42 H 5.098078 2.873367 3.931636 6.400640 5.626443 43 H 4.948404 5.464108 7.199072 5.798113 3.498729 44 H 6.490804 4.461888 5.034052 7.289017 6.983628 45 H 6.359027 6.879133 8.609573 6.921976 4.861904 46 H 4.573191 5.258212 6.231611 4.612198 3.718030 47 H 8.303654 8.740518 10.432174 8.663655 6.875378 48 H 7.050535 7.552719 8.594961 6.975333 6.140503 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648121 6.824633 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159529 2.425654 0.000000 21 C 3.770292 4.299014 6.832940 4.530035 4.985248 22 C 6.664060 7.300780 1.373746 8.017093 8.567291 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924210 7.806559 1.470228 9.274902 9.174915 25 C 4.906912 4.337302 7.253845 5.578293 5.069979 26 C 9.134347 9.162829 2.510948 10.499938 10.528435 27 C 8.129763 7.592918 2.482733 9.429845 8.963012 28 C 10.331753 10.158947 3.780362 11.689539 11.537156 29 C 9.451407 8.762174 3.762700 10.734355 10.121731 30 C 10.479800 9.985237 4.273611 11.801955 11.358465 31 C 11.825687 11.203397 5.702207 13.133286 12.566736 32 H 2.738177 3.859477 4.307831 3.970260 4.827053 33 H 4.139902 4.491910 3.634722 5.471533 5.748346 34 H 2.893780 4.122798 4.799489 4.169901 5.117262 35 H 4.547222 3.840708 4.099332 5.565017 4.988874 36 H 3.346746 3.011414 5.347140 4.128571 3.849931 37 H 4.530115 4.637498 4.293213 5.492592 5.581312 38 H 4.023046 2.901098 4.936319 5.078000 4.221681 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657949 1.083438 3.411888 41 H 3.843448 2.165784 8.927993 3.401657 1.084156 42 H 3.699277 4.790499 7.109225 4.386670 5.355545 43 H 7.582531 8.339973 2.220425 8.924874 9.593255 44 H 5.794326 4.888793 7.956042 6.362386 5.528008 45 H 9.254851 9.552148 2.745105 10.623708 10.892645 46 H 7.371345 6.637270 2.671094 8.625661 7.994809 47 H 11.260858 11.187193 4.655542 12.627803 12.564482 48 H 9.793103 8.846748 4.630079 11.020828 10.172409 21 22 23 24 25 21 C 0.000000 22 C 6.881917 0.000000 23 C 5.063882 8.855662 0.000000 24 C 7.827604 2.538460 9.809946 0.000000 25 C 2.090980 7.665374 5.625306 7.948177 0.000000 26 C 8.869179 3.026385 11.110380 1.403718 9.062920 27 C 7.996249 3.776905 9.773093 1.403218 7.763247 28 C 9.908441 4.409872 12.216136 2.425840 9.888859 29 C 9.132329 4.958864 11.008121 2.426748 8.707795 30 C 10.032633 5.218556 12.175430 2.803577 9.731536 31 C 11.259224 6.623472 13.446249 4.232192 10.808363 32 H 4.945084 4.212169 4.845075 5.688502 6.036413 33 H 3.200939 3.826948 6.131360 4.664260 3.871316 34 H 2.646437 4.615843 5.108659 6.064863 4.137499 35 H 6.403969 4.873244 5.722728 4.902782 6.523929 36 H 6.147268 5.781236 4.315748 6.398499 6.582059 37 H 7.005554 4.632290 5.935099 5.352410 7.591964 38 H 3.674878 5.668591 5.125129 5.630422 3.138569 39 H 4.680240 7.284721 3.372950 7.430686 4.273573 40 H 5.044407 8.517359 2.162736 9.989479 6.329246 41 H 5.767357 9.439582 2.145524 9.847002 5.532926 42 H 1.081130 6.952313 5.157143 8.219116 3.150568 43 H 7.618062 1.080610 9.826928 2.948438 8.470747 44 H 3.136696 8.482513 6.216937 8.509196 1.081487 45 H 9.018361 2.729626 11.352696 2.165551 9.438824 46 H 7.395673 4.042898 8.870570 2.147512 7.056985 47 H 10.758893 5.069040 13.205113 3.408739 10.799534 48 H 9.461061 5.900686 11.162465 3.409931 8.811247 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789118 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452757 1.428615 32 H 6.808398 6.143541 8.076897 7.522896 8.394715 33 H 5.737317 4.985627 6.842669 6.223743 7.057504 34 H 7.087468 6.531924 8.309370 7.839531 8.647145 35 H 6.243183 4.689304 7.183867 5.876943 7.031772 36 H 7.694150 6.366704 8.754312 7.608222 8.721885 37 H 6.515602 5.540924 7.612538 6.793088 7.738475 38 H 6.950340 5.295562 7.808311 6.372750 7.561263 39 H 8.816603 7.037899 9.704915 8.114769 9.397446 40 H 11.155682 10.252729 12.394148 11.584660 12.596344 41 H 11.226114 9.504220 12.161913 10.585106 11.875159 42 H 9.192604 8.547894 10.312025 9.739813 10.566353 43 H 2.918973 4.322930 4.254899 5.323120 5.299476 44 H 9.622601 8.174441 10.336549 8.997500 10.053696 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375604 3.252962 0.000000 34 H 10.008956 2.605517 1.778922 0.000000 35 H 8.273456 3.059628 4.266715 4.747886 0.000000 36 H 10.001531 2.495851 4.718873 4.526876 1.776026 37 H 9.047429 2.476030 4.855838 4.878032 1.774297 38 H 8.729622 4.034592 2.598108 3.460081 3.490684 39 H 10.546900 4.319925 4.529530 4.581903 3.540351 40 H 13.954409 4.494530 6.149403 4.651211 6.434445 41 H 13.020485 5.807066 6.601175 6.116758 5.550741 42 H 11.839063 4.907538 3.584446 2.546367 6.838151 43 H 6.633712 5.144525 4.666059 5.396522 5.930004 44 H 11.033557 6.968099 4.765887 5.189772 7.119253 45 H 4.581221 6.840278 5.920990 7.093434 6.713271 46 H 4.596591 5.578256 4.518349 6.038660 3.823393 47 H 2.676191 8.953776 7.720581 9.141107 8.206096 48 H 2.676153 8.052322 6.726550 8.371716 6.088343 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994810 4.822066 0.000000 39 H 3.174311 4.711903 2.413978 0.000000 40 H 4.929043 6.135531 6.056556 4.951112 0.000000 41 H 4.523035 6.289801 4.769812 2.498563 4.300578 42 H 6.410178 7.181038 4.505611 5.348148 4.682229 43 H 6.816206 5.593046 6.662773 8.345206 9.357188 44 H 7.267650 8.338407 3.663386 4.659120 7.148421 45 H 8.007941 6.736505 7.464825 9.317954 11.190518 46 H 5.532316 4.920679 4.403265 6.025952 9.500950 47 H 9.741765 8.530434 8.831906 10.759937 13.294374 48 H 7.851378 7.200050 6.471261 8.093503 11.928956 41 42 43 44 45 41 H 0.000000 42 H 6.227502 0.000000 43 H 10.484705 7.616186 0.000000 44 H 5.801621 4.167719 9.289891 0.000000 45 H 11.662326 9.219472 2.255167 10.081012 0.000000 46 H 8.488809 8.010501 4.795821 7.443454 4.298394 47 H 13.211285 11.115186 4.702442 11.254024 2.452106 48 H 10.531197 10.157060 6.345171 8.983044 4.959940 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623747 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8712333936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3567 846. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001651 -0.000001154 2 9 0.000000013 -0.000000370 -0.000000443 3 9 -0.000000411 0.000001976 -0.000000072 4 8 -0.000000079 0.000000926 0.000000348 5 7 0.000000166 -0.000000206 0.000001453 6 7 -0.000000279 -0.000000537 -0.000000601 7 7 0.000000830 0.000000693 0.000001565 8 7 0.000000996 -0.000000047 0.000002726 9 7 0.000000068 -0.000000580 0.000000075 10 6 -0.000000123 0.000000327 0.000000010 11 6 -0.000000165 0.000000024 -0.000000667 12 6 0.000000335 -0.000000623 0.000000459 13 6 -0.000000179 0.000000785 0.000000086 14 6 -0.000000454 0.000000688 -0.000001289 15 6 0.000000001 -0.000000525 -0.000000863 16 6 -0.000000109 0.000000417 -0.000000227 17 6 -0.000000206 0.000001577 0.000000247 18 6 -0.000000055 -0.000001051 -0.000000924 19 6 -0.000000177 0.000000784 -0.000000235 20 6 -0.000000326 0.000001997 0.000000128 21 6 0.000000213 -0.000000104 0.000001727 22 6 0.000000064 -0.000001715 -0.000000758 23 6 -0.000000330 0.000001556 -0.000000009 24 6 0.000000094 -0.000000928 -0.000000540 25 6 0.000000160 0.000000299 0.000002311 26 6 0.000000161 -0.000001582 -0.000000648 27 6 -0.000000056 -0.000000203 -0.000000348 28 6 0.000000115 -0.000001456 -0.000000522 29 6 0.000000009 -0.000000143 -0.000000122 30 6 0.000000074 -0.000000760 -0.000000222 31 6 0.000000167 -0.000000586 -0.000000094 32 1 -0.000000205 -0.000000318 -0.000001035 33 1 0.000000312 -0.000000628 0.000000627 34 1 0.000000220 -0.000000834 0.000000364 35 1 -0.000000518 0.000000982 -0.000001065 36 1 -0.000000554 0.000001075 -0.000001349 37 1 -0.000000619 0.000000455 -0.000001922 38 1 0.000000080 0.000000883 0.000000900 39 1 -0.000000252 0.000001879 0.000000357 40 1 -0.000000195 0.000000467 -0.000000418 41 1 -0.000000404 0.000002619 0.000000317 42 1 0.000000616 -0.000000764 0.000001452 43 1 0.000000217 -0.000002325 -0.000000953 44 1 0.000000642 0.000000921 0.000002891 45 1 0.000000140 -0.000002121 -0.000000855 46 1 -0.000000104 0.000000237 -0.000000197 47 1 0.000000200 -0.000001948 -0.000000587 48 1 -0.000000070 0.000000441 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002891 RMS 0.000000900 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 0.000000067 Search for a local minimum. Step number 280 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 280 DE= -6.32D-11 DEPred=-2.83D-11 R= 2.23D+00 Trust test= 2.23D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 280 279 278 277 276 275 274 273 272 271 RFO step: Lambda=-8.34295197D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43962 0.56038 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 -0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 -0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 -0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 -0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 -0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 -0.00000 0.00000 2.53597 R10 2.45469 -0.00000 -0.00000 0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 -0.00000 0.00000 2.50150 R13 2.50287 -0.00000 -0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 -0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 -0.00000 0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 -0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 -0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 -0.00000 0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 -0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 0.00000 2.05936 R24 2.63797 -0.00000 -0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 -0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 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0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 -0.00000 0.00000 -0.00087 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 0.000032 0.000004 NO Predicted change in Energy=-3.228688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763582 -1.595307 2.560099 2 9 0 -3.572668 -1.272251 1.666718 3 9 0 -6.950208 -1.307322 -1.571066 4 8 0 -0.926174 0.488283 -1.189495 5 7 0 -2.337240 2.045234 0.855957 6 7 0 1.552296 -0.731094 0.280557 7 7 0 -2.056181 2.825214 -0.211359 8 7 0 -3.813779 3.660744 0.926646 9 7 0 8.536331 1.812223 -1.368953 10 6 0 -1.598768 -0.113592 -0.111402 11 6 0 -0.842050 -1.436833 0.230534 12 6 0 -1.565809 0.843144 1.104091 13 6 0 -3.049143 -0.441386 -0.492667 14 6 0 -0.675954 -2.318602 -1.010137 15 6 0 0.497081 -1.198522 0.876669 16 6 0 -3.964459 -0.998943 0.401764 17 6 0 -3.519977 -0.193055 -1.784363 18 6 0 2.634596 -0.650797 1.128936 19 6 0 -5.275869 -1.299028 0.071129 20 6 0 -4.827799 -0.476997 -2.166570 21 6 0 -3.386768 2.555518 1.518535 22 6 0 2.388949 -1.078353 2.411134 23 6 0 -5.685241 -1.026163 -1.225821 24 6 0 3.909275 -0.131163 0.612461 25 6 0 -2.971896 3.777370 -0.126809 26 6 0 5.071613 -0.109706 1.399184 27 6 0 3.974864 0.359449 -0.700558 28 6 0 6.261753 0.388693 0.895833 29 6 0 5.160101 0.859917 -1.215734 30 6 0 6.313196 0.878181 -0.418284 31 6 0 7.538590 1.392825 -0.942203 32 1 0 -1.464042 -1.965963 0.958902 33 1 0 -0.528800 1.131600 1.293851 34 1 0 -1.974402 0.369041 1.996208 35 1 0 -0.042108 -1.822173 -1.746416 36 1 0 -1.646869 -2.529399 -1.465637 37 1 0 -0.212391 -3.269224 -0.733907 38 1 0 -1.187105 1.430079 -1.201686 39 1 0 -2.826934 0.228600 -2.503492 40 1 0 -5.949626 -1.729861 0.802069 41 1 0 -5.179906 -0.279707 -3.172796 42 1 0 -3.793313 2.101922 2.411740 43 1 0 3.058311 -1.114286 3.258708 44 1 0 -3.024266 4.579912 -0.849857 45 1 0 5.054345 -0.489714 2.415200 46 1 0 3.078597 0.343221 -1.310230 47 1 0 7.153843 0.399489 1.512844 48 1 0 5.198793 1.238028 -2.231847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439094 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610431 4.273331 6.297522 0.000000 5 N 5.076685 3.631710 6.197544 2.932419 0.000000 6 N 2.562273 5.336623 8.720844 3.129017 4.813271 7 N 5.930686 4.755640 6.548142 2.773971 1.351490 8 N 7.158664 4.994024 6.384155 4.783391 2.189757 9 N 9.352237 12.859126 15.798902 9.556361 11.101310 10 C 3.861747 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673155 2.969667 6.385352 2.407405 1.449722 13 C 5.018743 2.372205 4.138974 2.420093 2.916996 14 C 3.916887 4.080607 6.379937 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231485 1.352149 3.591915 3.738331 3.481544 17 C 6.260154 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261433 9.979455 4.399058 5.662354 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406453 4.111189 2.355565 4.136316 4.658347 21 C 5.961510 3.835144 6.096333 4.202548 1.341979 22 C 1.712090 6.011042 10.155305 5.138961 5.874712 23 C 7.499629 3.590307 1.341039 4.994355 4.997638 24 C 3.978994 7.641531 11.139099 5.197338 6.619286 25 C 7.073819 5.392247 6.615659 4.016513 2.090194 26 C 4.702538 8.726206 12.441096 6.559901 7.734983 27 C 4.976473 8.076613 11.085717 4.927052 6.716195 28 C 6.077492 10.003440 13.546881 7.484972 8.757191 29 C 6.293999 9.440123 12.307834 6.097668 7.868101 30 C 6.766618 10.329660 13.491598 7.290765 8.821323 31 C 8.191201 11.720458 14.751663 8.516548 10.059376 32 H 2.768307 2.329923 6.077217 3.305788 4.106430 33 H 3.272561 3.896493 7.442484 2.595914 2.072904 34 H 3.416605 2.314488 6.347778 3.355846 2.059476 35 H 4.387103 4.941331 6.929479 2.535733 5.195846 36 H 4.784282 3.885971 5.443344 3.114813 5.176261 37 H 3.821648 4.587196 7.067395 3.851740 5.940212 38 H 5.206646 4.606651 6.390866 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850436 40 H 6.940888 2.570400 2.609880 5.841366 5.225282 41 H 8.361934 5.195118 2.599135 4.755788 5.451325 42 H 5.869992 3.462482 6.119778 4.877828 2.131624 43 H 2.446470 6.821236 11.114605 6.183111 6.698340 44 H 8.006804 6.393880 7.112854 4.610724 3.131517 45 H 4.433280 8.694707 12.675492 7.051022 7.968232 46 H 4.908832 7.464000 10.167068 4.009216 6.076225 47 H 6.775794 10.857091 14.537812 8.520399 9.655083 48 H 7.117698 9.921635 12.430353 6.258102 8.184004 6 7 8 9 10 6 N 0.000000 7 N 5.090228 0.000000 8 N 6.964226 2.254399 0.000000 9 N 7.613547 10.703621 12.696930 0.000000 10 C 3.234833 2.975869 4.497714 10.392806 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588735 2.428883 3.608839 10.445492 1.547208 13 C 4.674938 3.425752 4.407560 11.835110 1.535057 14 C 3.025090 5.385343 7.024931 10.102409 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524583 4.317594 4.691576 12.934754 2.577534 17 C 5.502848 3.704995 4.720980 12.228993 2.548756 18 C 1.377523 5.990195 7.759630 6.865595 4.443917 19 C 6.854943 5.239806 5.241083 14.231324 3.867771 20 C 6.838026 4.733847 5.264705 13.582220 3.844791 21 C 6.060426 2.199029 1.324460 12.290255 3.602470 22 C 2.315154 6.471050 7.945853 7.773982 4.816206 23 C 7.398526 5.388164 5.486581 14.502760 4.332895 24 C 2.454675 6.708614 8.609462 5.395591 5.555431 25 C 6.400040 1.323738 1.353564 11.740699 4.126173 26 C 3.744735 7.874837 9.663839 4.833288 6.839288 27 C 2.832085 6.533975 8.614483 4.833661 5.624611 28 C 4.879700 8.737879 10.593565 3.511325 7.940692 29 C 4.217400 7.546250 9.641834 3.511309 6.917339 30 C 5.073885 8.595360 10.588065 2.592014 7.979784 31 C 6.468531 9.728592 11.726566 1.163399 9.297894 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971087 2.732558 4.162030 9.472612 2.161034 34 H 4.073249 3.303456 3.919512 11.130256 2.194551 35 H 2.800214 5.292551 7.171691 9.324212 2.831203 36 H 4.064204 5.514765 6.981145 11.070529 2.769908 37 H 3.253515 6.388646 7.984478 10.137284 3.502509 38 H 3.791046 1.918969 4.050318 9.732381 1.934193 39 H 5.277272 3.548287 4.951699 11.529043 2.710643 40 H 7.586062 6.077388 5.799653 15.069925 4.730404 41 H 7.579706 5.307382 5.847980 13.991611 4.714263 42 H 6.414317 3.228223 2.153102 12.899523 4.011331 43 H 3.359212 7.329329 8.687063 7.745219 5.835016 44 H 7.101376 2.103291 2.150387 11.898612 4.960478 45 H 4.108444 8.273278 9.903823 5.634089 7.126646 46 H 2.452418 5.808077 7.969594 5.652280 4.850115 47 H 5.845860 9.678923 11.457231 3.494545 8.916817 48 H 4.846293 7.696505 9.852517 3.494774 7.247758 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458238 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834034 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587007 6.197631 4.757830 2.438891 23 C 5.074063 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582788 7.052455 5.333108 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148192 26 C 6.172392 6.711958 8.344806 6.612003 4.731267 27 C 5.224579 5.847203 7.072569 5.375678 4.124306 28 C 7.364726 7.843508 9.450383 7.687259 5.979219 29 C 6.587304 7.114755 8.343135 6.648669 5.509908 30 C 7.548364 8.024810 9.455166 7.708303 6.310055 31 C 8.922859 9.347703 10.754836 9.014325 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466706 4.151374 2.579911 34 H 2.767852 1.089768 2.829550 4.236449 3.133504 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223275 2.409256 2.733545 3.788215 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950884 40 H 5.147800 5.092094 3.427727 5.607345 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931638 6.400641 5.626442 43 H 4.948404 5.464101 7.199070 5.798116 3.498729 44 H 6.490804 4.461888 5.034048 7.289016 6.983629 45 H 6.359031 6.879096 8.609561 6.922001 4.861907 46 H 4.573186 5.258268 6.231630 4.612160 3.718028 47 H 8.303656 8.740494 10.432165 8.663670 6.875379 48 H 7.050531 7.552765 8.594977 6.975303 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648121 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391799 8.159528 2.425654 0.000000 21 C 3.770292 4.299015 6.832940 4.530035 4.985249 22 C 6.664058 7.300778 1.373746 8.017092 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806560 1.470228 9.274903 9.174915 25 C 4.906907 4.337298 7.253848 5.578287 5.069974 26 C 9.134341 9.162824 2.510949 10.499933 10.528431 27 C 8.129773 7.592927 2.482733 9.429852 8.963019 28 C 10.331749 10.158942 3.780362 11.689536 11.537152 29 C 9.451416 8.762183 3.762700 10.734363 10.121738 30 C 10.479803 9.985239 4.273612 11.801957 11.358467 31 C 11.825690 11.203399 5.702207 13.133289 12.566737 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491909 3.634723 5.471532 5.748346 34 H 2.893780 4.122798 4.799489 4.169900 5.117262 35 H 4.547222 3.840708 4.099331 5.565017 4.988874 36 H 3.346745 3.011415 5.347140 4.128571 3.849931 37 H 4.530115 4.637499 4.293213 5.492592 5.581312 38 H 4.023045 2.901097 4.936319 5.077999 4.221681 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657949 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699278 4.790502 7.109224 4.386673 5.355549 43 H 7.582528 8.339970 2.220425 8.924873 9.593253 44 H 5.794320 4.888788 7.956045 6.362379 5.528001 45 H 9.254840 9.552137 2.745106 10.623699 10.892637 46 H 7.371362 6.637287 2.671094 8.625674 7.994822 47 H 11.260850 11.187185 4.655543 12.627796 12.564476 48 H 9.793117 8.846762 4.630079 11.020839 10.172420 21 22 23 24 25 21 C 0.000000 22 C 6.881908 0.000000 23 C 5.063882 8.855660 0.000000 24 C 7.827609 2.538461 9.809946 0.000000 25 C 2.090980 7.665368 5.625300 7.948186 0.000000 26 C 8.869153 3.026384 11.110376 1.403718 9.062894 27 C 7.996295 3.776907 9.773099 1.403218 7.763302 28 C 9.908423 4.409871 12.216133 2.425840 9.888842 29 C 9.132375 4.958866 11.008127 2.426748 8.707851 30 C 10.032648 5.218557 12.175432 2.803577 9.731556 31 C 11.259242 6.623473 13.446251 4.232192 10.808387 32 H 4.945083 4.212170 4.845076 5.688502 6.036411 33 H 3.200938 3.826941 6.131359 4.664265 3.871316 34 H 2.646437 4.615837 5.108659 6.064867 4.137499 35 H 6.403971 4.873247 5.722728 4.902779 6.523930 36 H 6.147268 5.781239 4.315748 6.398497 6.582058 37 H 7.005554 4.632296 5.935099 5.352407 7.591964 38 H 3.674879 5.668586 5.125127 5.630426 3.138569 39 H 4.680242 7.284718 3.372950 7.430687 4.273570 40 H 5.044406 8.517358 2.162736 9.989480 6.329240 41 H 5.767359 9.439581 2.145524 9.847002 5.532921 42 H 1.081130 6.952303 5.157146 8.219120 3.150568 43 H 7.618052 1.080610 9.826926 2.948439 8.470739 44 H 3.136696 8.482507 6.216930 8.509206 1.081487 45 H 9.018305 2.729624 11.352688 2.165551 9.438769 46 H 7.395750 4.042900 8.870581 2.147512 7.057077 47 H 10.758856 5.069039 13.205107 3.408739 10.799497 48 H 9.461131 5.900688 11.162475 3.409931 8.811334 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452951 2.452758 1.428615 32 H 6.808401 6.143537 8.076898 7.522893 8.394714 33 H 5.737296 4.985667 6.842656 6.223779 7.057516 34 H 7.087451 6.531953 8.309359 7.839558 8.647154 35 H 6.243195 4.689281 7.183875 5.876922 7.031766 36 H 7.694161 6.366685 8.754319 7.608204 8.721880 37 H 6.515622 5.540892 7.612552 6.793058 7.738467 38 H 6.950325 5.295593 7.808300 6.372779 7.561271 39 H 8.816597 7.037909 9.704910 8.114778 9.397448 40 H 11.155678 10.252736 12.394145 11.584667 12.596346 41 H 11.226110 9.504225 12.161910 10.585111 11.875160 42 H 9.192577 8.547935 10.312006 9.739855 10.566366 43 H 2.918972 4.322933 4.254899 5.323123 5.299479 44 H 9.622575 8.174498 10.336532 8.997560 10.053718 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375617 3.252962 0.000000 34 H 10.008966 2.605516 1.778923 0.000000 35 H 8.273449 3.059628 4.266716 4.747886 0.000000 36 H 10.001525 2.495852 4.718873 4.526875 1.776025 37 H 9.047419 2.476030 4.855839 4.878031 1.774296 38 H 8.729632 4.034592 2.598106 3.460081 3.490686 39 H 10.546902 4.319926 4.529530 4.581903 3.540352 40 H 13.954412 4.494530 6.149403 4.651211 6.434444 41 H 13.020486 5.807067 6.601174 6.116758 5.550742 42 H 11.839078 4.907538 3.584445 2.546366 6.838152 43 H 6.633714 5.144525 4.666052 5.396515 5.930006 44 H 11.033584 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840284 5.920945 7.093398 6.713295 46 H 4.596591 5.578249 4.518417 6.038709 3.823348 47 H 2.676191 8.953779 7.720554 9.141084 8.206111 48 H 2.676153 8.052317 6.726604 8.371757 6.088310 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822067 0.000000 39 H 3.174312 4.711905 2.413978 0.000000 40 H 4.929043 6.135530 6.056554 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410180 7.181038 4.505612 5.348152 4.682231 43 H 6.816209 5.593052 6.662768 8.345203 9.357186 44 H 7.267648 8.338407 3.663386 4.659116 7.148414 45 H 8.007964 6.736546 7.464795 9.317943 11.190510 46 H 5.532281 4.920621 4.403324 6.025970 9.500962 47 H 9.741780 8.530460 8.831886 10.759929 13.294368 48 H 7.851349 7.200004 6.471307 8.093518 11.928967 41 42 43 44 45 41 H 0.000000 42 H 6.227507 0.000000 43 H 10.484703 7.616174 0.000000 44 H 5.801614 4.167719 9.289884 0.000000 45 H 11.662319 9.219416 2.255160 10.080955 0.000000 46 H 8.488820 8.010571 4.795825 7.443550 4.298394 47 H 13.211279 11.115148 4.702440 11.253985 2.452106 48 H 10.531206 10.157125 6.345175 8.983139 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711945859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3405 1520. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1643 1448. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000015 -0.000001576 -0.000001056 2 9 -0.000000030 -0.000000397 -0.000000403 3 9 -0.000000367 0.000001980 -0.000000059 4 8 -0.000000054 0.000000822 0.000000300 5 7 0.000000494 -0.000000185 0.000001298 6 7 -0.000000045 -0.000000381 -0.000000648 7 7 0.000000352 0.000000429 0.000001826 8 7 0.000000681 0.000000146 0.000002316 9 7 0.000000125 -0.000000537 0.000000054 10 6 -0.000000011 0.000000317 0.000000036 11 6 -0.000000211 -0.000000002 -0.000000786 12 6 0.000000206 -0.000000344 0.000000591 13 6 -0.000000119 0.000000755 0.000000026 14 6 -0.000000488 0.000000677 -0.000001307 15 6 -0.000000168 -0.000000595 -0.000000783 16 6 -0.000000162 0.000000365 -0.000000174 17 6 -0.000000282 0.000001567 0.000000142 18 6 0.000000043 -0.000001057 -0.000000662 19 6 -0.000000222 0.000000783 -0.000000261 20 6 -0.000000334 0.000001976 0.000000201 21 6 0.000000548 -0.000000350 0.000001750 22 6 0.000000079 -0.000001727 -0.000000996 23 6 -0.000000301 0.000001590 -0.000000060 24 6 -0.000000017 -0.000000966 -0.000000571 25 6 0.000000494 0.000000552 0.000002464 26 6 0.000000091 -0.000001599 -0.000000677 27 6 -0.000000037 -0.000000218 -0.000000256 28 6 0.000000146 -0.000001505 -0.000000477 29 6 -0.000000073 -0.000000107 -0.000000138 30 6 0.000000061 -0.000000748 -0.000000230 31 6 0.000000153 -0.000000613 -0.000000099 32 1 -0.000000228 -0.000000321 -0.000001028 33 1 0.000000301 -0.000000664 0.000000637 34 1 0.000000248 -0.000000843 0.000000369 35 1 -0.000000480 0.000001011 -0.000001109 36 1 -0.000000575 0.000001092 -0.000001335 37 1 -0.000000604 0.000000453 -0.000001905 38 1 0.000000072 0.000000869 0.000000881 39 1 -0.000000242 0.000001869 0.000000372 40 1 -0.000000197 0.000000467 -0.000000413 41 1 -0.000000394 0.000002614 0.000000340 42 1 0.000000548 -0.000000809 0.000001582 43 1 0.000000149 -0.000002335 -0.000001038 44 1 0.000000607 0.000000935 0.000002887 45 1 0.000000169 -0.000002163 -0.000000883 46 1 -0.000000094 0.000000273 -0.000000196 47 1 0.000000213 -0.000001974 -0.000000599 48 1 -0.000000059 0.000000472 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002887 RMS 0.000000896 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 0.000000017 Search for a local minimum. Step number 281 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 281 DE= 4.32D-11 DEPred=-3.23D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 281 280 279 278 277 276 275 274 273 272 RFO step: Lambda=-2.51761048D-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= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 -0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 -0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A4 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 -0.00000 0.00000 -0.00000 -0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 -0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 -0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 -0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 0.00000 0.00000 2.07766 A47 2.20547 0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 -0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 -0.00000 0.00000 0.00000 0.00000 2.15814 A69 2.10989 0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 -0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 -0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 -0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13416 0.00000 0.00000 -0.00000 -0.00000 3.13416 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 0.00000 0.00000 0.00000 0.00000 -0.00062 D10 -0.98617 0.00000 0.00000 -0.00000 -0.00000 -0.98617 D11 1.10084 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0.00000 -0.00000 -0.00000 3.13828 D30 -0.92512 0.00000 0.00000 0.00000 0.00000 -0.92511 D31 1.24543 -0.00000 0.00000 0.00000 0.00000 1.24543 D32 -2.98993 0.00000 0.00000 0.00000 0.00000 -2.98993 D33 -2.99522 -0.00000 0.00000 0.00000 0.00000 -2.99522 D34 -0.82468 -0.00000 0.00000 0.00000 0.00000 -0.82468 D35 1.22315 0.00000 0.00000 0.00000 0.00000 1.22315 D36 1.17134 0.00000 0.00000 0.00000 0.00000 1.17134 D37 -2.94130 -0.00000 0.00000 0.00000 0.00000 -2.94130 D38 -0.89347 0.00000 0.00000 0.00000 0.00000 -0.89347 D39 1.15900 -0.00000 0.00000 -0.00000 -0.00000 1.15900 D40 -0.92547 -0.00000 0.00000 -0.00000 -0.00000 -0.92547 D41 -3.02598 -0.00000 0.00000 -0.00000 -0.00000 -3.02598 D42 -3.07281 -0.00000 0.00000 -0.00000 -0.00000 -3.07282 D43 1.12590 0.00000 0.00000 -0.00000 -0.00000 1.12590 D44 -0.97461 0.00000 0.00000 -0.00000 -0.00000 -0.97461 D45 -0.96650 -0.00000 0.00000 -0.00000 -0.00000 -0.96650 D46 -3.05097 -0.00000 0.00000 -0.00000 -0.00000 -3.05097 D47 1.13171 -0.00000 0.00000 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0.00000 0.00000 -2.17287 D66 0.93724 0.00000 0.00000 0.00000 0.00000 0.93724 D67 -0.10992 0.00000 0.00000 0.00000 0.00000 -0.10992 D68 3.00019 0.00000 0.00000 0.00000 0.00000 3.00019 D69 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D70 3.14107 0.00000 0.00000 -0.00000 -0.00000 3.14107 D71 3.13491 -0.00000 0.00000 -0.00000 -0.00000 3.13491 D72 -0.00499 -0.00000 0.00000 -0.00000 -0.00000 -0.00499 D73 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D74 0.00837 -0.00000 0.00000 -0.00000 -0.00000 0.00837 D75 0.00433 0.00000 0.00000 0.00000 0.00000 0.00433 D76 -3.12887 0.00000 0.00000 0.00000 0.00000 -3.12887 D77 -3.13788 0.00000 0.00000 0.00000 0.00000 -3.13788 D78 0.00365 0.00000 0.00000 0.00000 0.00000 0.00365 D79 0.00206 0.00000 0.00000 0.00000 0.00000 0.00206 D80 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D81 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D82 -3.14095 0.00000 0.00000 -0.00000 -0.00000 -3.14095 D83 3.13217 -0.00000 0.00000 0.00000 0.00000 3.13217 D84 -0.00792 -0.00000 0.00000 0.00000 0.00000 -0.00792 D85 0.00080 -0.00000 0.00000 -0.00000 -0.00000 0.00080 D86 -3.13714 0.00000 0.00000 0.00000 0.00000 -3.13713 D87 3.13896 -0.00000 0.00000 -0.00000 -0.00000 3.13896 D88 0.00102 0.00000 0.00000 0.00000 0.00000 0.00103 D89 -3.06415 0.00000 0.00000 0.00001 0.00001 -3.06413 D90 0.07830 0.00000 0.00000 0.00001 0.00001 0.07832 D91 0.08101 0.00000 0.00000 0.00002 0.00002 0.08103 D92 -3.05972 0.00000 0.00000 0.00002 0.00002 -3.05971 D93 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D94 0.00178 -0.00000 0.00000 0.00000 0.00000 0.00178 D95 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D96 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D97 3.14087 0.00000 0.00000 0.00000 0.00000 3.14087 D98 -0.00235 -0.00000 0.00000 0.00000 0.00000 -0.00235 D99 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13776 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D101 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D102 0.00979 0.00000 0.00000 0.00000 0.00000 0.00980 D103 0.00348 -0.00000 0.00000 0.00000 0.00000 0.00348 D104 -3.13265 0.00000 0.00000 0.00000 0.00000 -3.13265 D105 3.13798 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D106 -0.00158 -0.00000 0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D108 3.14084 0.00000 0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13437 0.00000 0.00000 -0.00000 -0.00000 3.13437 D112 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.037302D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595309 2.560100 2 9 0 -3.572668 -1.272247 1.666720 3 9 0 -6.950209 -1.307324 -1.571062 4 8 0 -0.926174 0.488278 -1.189497 5 7 0 -2.337237 2.045235 0.855952 6 7 0 1.552295 -0.731094 0.280558 7 7 0 -2.056177 2.825213 -0.211365 8 7 0 -3.813775 3.660747 0.926636 9 7 0 8.536327 1.812232 -1.368950 10 6 0 -1.598767 -0.113593 -0.111402 11 6 0 -0.842051 -1.436834 0.230536 12 6 0 -1.565808 0.843145 1.104089 13 6 0 -3.049143 -0.441387 -0.492666 14 6 0 -0.675955 -2.318606 -1.010133 15 6 0 0.497080 -1.198523 0.876671 16 6 0 -3.964459 -0.998942 0.401766 17 6 0 -3.519977 -0.193059 -1.784362 18 6 0 2.634596 -0.650798 1.128937 19 6 0 -5.275869 -1.299027 0.071132 20 6 0 -4.827799 -0.477001 -2.166568 21 6 0 -3.386766 2.555522 1.518528 22 6 0 2.388950 -1.078356 2.411135 23 6 0 -5.685242 -1.026164 -1.225818 24 6 0 3.909274 -0.131163 0.612462 25 6 0 -2.971890 3.777370 -0.126818 26 6 0 5.071617 -0.109723 1.399179 27 6 0 3.974858 0.359468 -0.700550 28 6 0 6.261756 0.388678 0.895828 29 6 0 5.160094 0.859939 -1.215726 30 6 0 6.313193 0.878186 -0.418282 31 6 0 7.538587 1.392833 -0.942200 32 1 0 -1.464043 -1.965962 0.958906 33 1 0 -0.528799 1.131600 1.293848 34 1 0 -1.974402 0.369045 1.996206 35 1 0 -0.042108 -1.822179 -1.746413 36 1 0 -1.646871 -2.529403 -1.465632 37 1 0 -0.212393 -3.269228 -0.733901 38 1 0 -1.187104 1.430074 -1.201690 39 1 0 -2.826934 0.228595 -2.503493 40 1 0 -5.949626 -1.729858 0.802073 41 1 0 -5.179907 -0.279712 -3.172795 42 1 0 -3.793312 2.101928 2.411733 43 1 0 3.058312 -1.114289 3.258709 44 1 0 -3.024258 4.579911 -0.849867 45 1 0 5.054353 -0.489747 2.415189 46 1 0 3.078588 0.343253 -1.310218 47 1 0 7.153850 0.399461 1.512834 48 1 0 5.198782 1.238064 -2.231833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439095 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610433 4.273331 6.297522 0.000000 5 N 5.076689 3.631711 6.197544 2.932418 0.000000 6 N 2.562273 5.336622 8.720844 3.129016 4.813268 7 N 5.930690 4.755642 6.548144 2.773971 1.351490 8 N 7.158669 4.994025 6.384155 4.783390 2.189758 9 N 9.352237 12.859124 15.798902 9.556358 11.101301 10 C 3.861749 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673158 2.969668 6.385352 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916885 4.080607 6.379937 2.823717 5.028443 15 C 1.749970 4.146379 7.839985 3.023244 4.307639 16 C 5.231485 1.352149 3.591915 3.738332 3.481545 17 C 6.260155 3.616268 3.612973 2.746981 3.657881 18 C 2.537916 6.261432 9.979455 4.399058 5.662353 19 C 6.538939 2.333992 2.345268 4.868624 4.520574 20 C 7.406454 4.111189 2.355565 4.136317 4.658347 21 C 5.961515 3.835145 6.096332 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138962 5.874714 23 C 7.499630 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641530 11.139098 5.197337 6.619282 25 C 7.073823 5.392249 6.615661 4.016512 2.090195 26 C 4.702538 8.726207 12.441096 6.559904 7.734989 27 C 4.976473 8.076609 11.085715 4.927045 6.716179 28 C 6.077492 10.003441 13.546881 7.484973 8.757194 29 C 6.293998 9.440119 12.307832 6.097661 7.868085 30 C 6.766618 10.329658 13.491597 7.290763 8.821316 31 C 8.191201 11.720456 14.751662 8.516545 10.059368 32 H 2.768307 2.329923 6.077216 3.305788 4.106430 33 H 3.272565 3.896493 7.442484 2.595914 2.072904 34 H 3.416610 2.314488 6.347777 3.355846 2.059477 35 H 4.387102 4.941331 6.929479 2.535732 5.195846 36 H 4.784280 3.885971 5.443344 3.114812 5.176261 37 H 3.821645 4.587196 7.067396 3.851740 5.940212 38 H 5.206648 4.606651 6.390866 0.977350 2.436210 39 H 6.469808 4.494366 4.497763 2.325277 3.850436 40 H 6.940889 2.570399 2.609880 5.841366 5.225283 41 H 8.361934 5.195118 2.599135 4.755789 5.451326 42 H 5.869997 3.462483 6.119776 4.877828 2.131624 43 H 2.446471 6.821237 11.114605 6.183113 6.698342 44 H 8.006808 6.393882 7.112858 4.610724 3.131517 45 H 4.433280 8.694711 12.675494 7.051027 7.968247 46 H 4.908832 7.463993 10.167065 4.009204 6.076199 47 H 6.775794 10.857093 14.537813 8.520402 9.655092 48 H 7.117698 9.921629 12.430350 6.258093 8.183980 6 7 8 9 10 6 N 0.000000 7 N 5.090224 0.000000 8 N 6.964223 2.254399 0.000000 9 N 7.613547 10.703610 12.696919 0.000000 10 C 3.234832 2.975870 4.497714 10.392804 0.000000 11 C 2.496691 4.453586 5.941467 10.053297 1.562213 12 C 3.588732 2.428883 3.608840 10.445486 1.547208 13 C 4.674937 3.425754 4.407560 11.835108 1.535057 14 C 3.025091 5.385343 7.024931 10.102412 2.553699 15 C 1.298968 4.888087 6.496035 8.873385 2.558503 16 C 5.524583 4.317596 4.691577 12.934752 2.577534 17 C 5.502847 3.704997 4.720980 12.228992 2.548756 18 C 1.377523 5.990193 7.759629 6.865595 4.443917 19 C 6.854943 5.239808 5.241085 14.231323 3.867771 20 C 6.838026 4.733849 5.264705 13.582219 3.844791 21 C 6.060424 2.199029 1.324461 12.290246 3.602469 22 C 2.315154 6.471051 7.945856 7.773981 4.816207 23 C 7.398526 5.388166 5.486582 14.502759 4.332896 24 C 2.454675 6.708610 8.609458 5.395591 5.555430 25 C 6.400036 1.323738 1.353564 11.740687 4.126173 26 C 3.744735 7.874842 9.663846 4.833288 6.839290 27 C 2.832086 6.533956 8.614464 4.833662 5.624605 28 C 4.879699 8.737882 10.593569 3.511325 7.940693 29 C 4.217400 7.546231 9.641814 3.511309 6.917334 30 C 5.073885 8.595352 10.588056 2.592014 7.979782 31 C 6.468531 9.728583 11.726556 1.163399 9.297892 32 H 3.329167 4.967445 6.097716 10.940799 2.143590 33 H 2.971084 2.732558 4.162031 9.472606 2.161034 34 H 4.073247 3.303456 3.919513 11.130251 2.194551 35 H 2.800215 5.292551 7.171690 9.324215 2.831203 36 H 4.064205 5.514765 6.981145 11.070532 2.769908 37 H 3.253517 6.388646 7.984478 10.137289 3.502509 38 H 3.791044 1.918969 4.050318 9.732375 1.934193 39 H 5.277272 3.548288 4.951698 11.529042 2.710643 40 H 7.586062 6.077391 5.799655 15.069923 4.730404 41 H 7.579706 5.307383 5.847980 13.991610 4.714263 42 H 6.414315 3.228223 2.153102 12.899515 4.011331 43 H 3.359212 7.329330 8.687066 7.745218 5.835017 44 H 7.101372 2.103291 2.150387 11.898598 4.960478 45 H 4.108443 8.273293 9.903842 5.634089 7.126651 46 H 2.452419 5.808047 7.969564 5.652280 4.850105 47 H 5.845859 9.678932 11.457242 3.494545 8.916820 48 H 4.846294 7.696477 9.852487 3.494774 7.247750 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458237 5.914248 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834034 5.829746 20 C 4.749061 4.804224 2.442711 4.686861 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587009 6.197632 4.757829 2.438891 23 C 5.074063 5.088469 2.797945 5.177826 6.532326 24 C 4.942240 5.582786 7.052454 5.333109 3.584987 25 C 5.643744 3.478775 4.235295 6.573621 6.148192 26 C 6.172391 6.711963 8.344808 6.611999 4.731267 27 C 5.224580 5.847191 7.072565 5.375685 4.124306 28 C 7.364725 7.843511 9.450384 7.687256 5.979219 29 C 6.587305 7.114744 8.343131 6.648676 5.509908 30 C 7.548364 8.024805 9.455165 7.708305 6.310055 31 C 8.922859 9.347698 10.754834 9.014327 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236449 3.133504 35 H 2.167194 4.189388 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696821 1.092974 3.442986 37 H 2.164318 4.703355 4.012733 1.093103 2.717556 38 H 3.223274 2.409256 2.733546 3.788215 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950884 40 H 5.147800 5.092094 3.427727 5.607345 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400641 5.626443 43 H 4.948404 5.464103 7.199070 5.798115 3.498729 44 H 6.490804 4.461888 5.034049 7.289016 6.983629 45 H 6.359030 6.879107 8.609564 6.921993 4.861906 46 H 4.573187 5.258249 6.231623 4.612173 3.718029 47 H 8.303656 8.740501 10.432167 8.663665 6.875379 48 H 7.050533 7.552749 8.594971 6.975313 6.140502 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648121 6.824632 0.000000 19 C 1.385340 2.783735 8.007160 0.000000 20 C 2.759370 1.391798 8.159528 2.425654 0.000000 21 C 3.770292 4.299014 6.832940 4.530035 4.985248 22 C 6.664059 7.300778 1.373746 8.017092 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924210 7.806560 1.470228 9.274902 9.174915 25 C 4.906909 4.337299 7.253846 5.578290 5.069976 26 C 9.134343 9.162825 2.510949 10.499934 10.528432 27 C 8.129769 7.592924 2.482733 9.429849 8.963017 28 C 10.331750 10.158944 3.780362 11.689537 11.537153 29 C 9.451412 8.762180 3.762700 10.734359 10.121735 30 C 10.479801 9.985238 4.273612 11.801956 11.358466 31 C 11.825688 11.203398 5.702207 13.133288 12.566736 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491909 3.634722 5.471532 5.748346 34 H 2.893779 4.122798 4.799489 4.169900 5.117261 35 H 4.547222 3.840708 4.099332 5.565017 4.988875 36 H 3.346745 3.011415 5.347140 4.128571 3.849931 37 H 4.530115 4.637499 4.293214 5.492592 5.581312 38 H 4.023046 2.901098 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657949 1.083438 3.411888 41 H 3.843448 2.165784 8.927993 3.401657 1.084156 42 H 3.699278 4.790500 7.109224 4.386672 5.355547 43 H 7.582529 8.339971 2.220425 8.924873 9.593254 44 H 5.794323 4.888790 7.956043 6.362383 5.528003 45 H 9.254843 9.552140 2.745105 10.623701 10.892639 46 H 7.371356 6.637281 2.671094 8.625669 7.994817 47 H 11.260853 11.187187 4.655543 12.627798 12.564478 48 H 9.793112 8.846757 4.630079 11.020835 10.172416 21 22 23 24 25 21 C 0.000000 22 C 6.881911 0.000000 23 C 5.063882 8.855661 0.000000 24 C 7.827606 2.538461 9.809946 0.000000 25 C 2.090980 7.665369 5.625302 7.948181 0.000000 26 C 8.869160 3.026385 11.110377 1.403718 9.062901 27 C 7.996278 3.776906 9.773097 1.403218 7.763281 28 C 9.908427 4.409871 12.216133 2.425840 9.888845 29 C 9.132358 4.958865 11.008124 2.426748 8.707830 30 C 10.032641 5.218557 12.175431 2.803577 9.731546 31 C 11.259234 6.623472 13.446250 4.232192 10.808376 32 H 4.945084 4.212169 4.845076 5.688502 6.036412 33 H 3.200939 3.826943 6.131360 4.664262 3.871316 34 H 2.646437 4.615839 5.108658 6.064865 4.137499 35 H 6.403970 4.873246 5.722728 4.902780 6.523930 36 H 6.147268 5.781238 4.315748 6.398498 6.582058 37 H 7.005554 4.632295 5.935099 5.352409 7.591964 38 H 3.674878 5.668587 5.125128 5.630424 3.138568 39 H 4.680241 7.284719 3.372950 7.430687 4.273571 40 H 5.044407 8.517358 2.162736 9.989479 6.329243 41 H 5.767358 9.439581 2.145524 9.847002 5.532923 42 H 1.081130 6.952307 5.157145 8.219118 3.150568 43 H 7.618055 1.080610 9.826927 2.948439 8.470741 44 H 3.136696 8.482508 6.216933 8.509201 1.081487 45 H 9.018323 2.729624 11.352690 2.165551 9.438785 46 H 7.395724 4.042899 8.870577 2.147512 7.057045 47 H 10.758866 5.069039 13.205109 3.408739 10.799506 48 H 9.461106 5.900687 11.162472 3.409931 8.811302 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808400 6.143538 8.076898 7.522894 8.394714 33 H 5.737302 4.985653 6.842659 6.223766 7.057511 34 H 7.087456 6.531943 8.309362 7.839548 8.647150 35 H 6.243191 4.689289 7.183873 5.876929 7.031768 36 H 7.694158 6.366692 8.754317 7.608210 8.721882 37 H 6.515616 5.540903 7.612548 6.793069 7.738470 38 H 6.950329 5.295582 7.808303 6.372768 7.561267 39 H 8.816599 7.037905 9.704911 8.114774 9.397447 40 H 11.155679 10.252734 12.394145 11.584664 12.596345 41 H 11.226111 9.504223 12.161911 10.585109 11.875159 42 H 9.192585 8.547920 10.312011 9.739839 10.566360 43 H 2.918972 4.322932 4.254899 5.323122 5.299478 44 H 9.622582 8.174477 10.336534 8.997537 10.053708 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795053 0.000000 33 H 8.375611 3.252962 0.000000 34 H 10.008962 2.605516 1.778923 0.000000 35 H 8.273452 3.059628 4.266716 4.747886 0.000000 36 H 10.001527 2.495852 4.718873 4.526876 1.776026 37 H 9.047424 2.476030 4.855838 4.878031 1.774296 38 H 8.729628 4.034592 2.598107 3.460081 3.490686 39 H 10.546901 4.319925 4.529530 4.581903 3.540353 40 H 13.954411 4.494530 6.149403 4.651210 6.434444 41 H 13.020485 5.807067 6.601175 6.116757 5.550742 42 H 11.839071 4.907538 3.584445 2.546366 6.838152 43 H 6.633713 5.144525 4.666054 5.396517 5.930005 44 H 11.033571 6.968098 4.765888 5.189772 7.119254 45 H 4.581221 6.840282 5.920959 7.093410 6.713287 46 H 4.596591 5.578251 4.518394 6.038692 3.823363 47 H 2.676191 8.953778 7.720561 9.141091 8.206107 48 H 2.676153 8.052319 6.726585 8.371743 6.088321 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822067 0.000000 39 H 3.174312 4.711905 2.413978 0.000000 40 H 4.929043 6.135530 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410179 7.181038 4.505611 5.348150 4.682230 43 H 6.816208 5.593050 6.662769 8.345204 9.357186 44 H 7.267649 8.338406 3.663385 4.659117 7.148417 45 H 8.007956 6.736534 7.464804 9.317947 11.190513 46 H 5.532293 4.920641 4.403303 6.025964 9.500958 47 H 9.741775 8.530453 8.831891 10.759931 13.294370 48 H 7.851359 7.200020 6.471290 8.093513 11.928963 41 42 43 44 45 41 H 0.000000 42 H 6.227504 0.000000 43 H 10.484703 7.616178 0.000000 44 H 5.801617 4.167719 9.289886 0.000000 45 H 11.662321 9.219434 2.255162 10.080972 0.000000 46 H 8.488816 8.010547 4.795824 7.443516 4.298394 47 H 13.211281 11.115159 4.702441 11.253995 2.452106 48 H 10.531203 10.157102 6.345174 8.983104 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8712452494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2504 977. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2296 1792. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001596 -0.000001069 2 9 -0.000000034 -0.000000390 -0.000000423 3 9 -0.000000401 0.000001974 -0.000000070 4 8 -0.000000082 0.000000832 0.000000330 5 7 0.000000326 -0.000000126 0.000001380 6 7 -0.000000147 -0.000000436 -0.000000622 7 7 0.000000516 0.000000487 0.000001689 8 7 0.000000743 0.000000010 0.000002480 9 7 0.000000066 -0.000000571 0.000000078 10 6 -0.000000068 0.000000306 0.000000028 11 6 -0.000000200 0.000000003 -0.000000760 12 6 0.000000258 -0.000000438 0.000000558 13 6 -0.000000154 0.000000764 0.000000020 14 6 -0.000000479 0.000000680 -0.000001310 15 6 -0.000000064 -0.000000559 -0.000000830 16 6 -0.000000114 0.000000395 -0.000000218 17 6 -0.000000219 0.000001570 0.000000229 18 6 -0.000000021 -0.000001047 -0.000000794 19 6 -0.000000195 0.000000780 -0.000000231 20 6 -0.000000320 0.000001991 0.000000165 21 6 0.000000451 -0.000000282 0.000001780 22 6 0.000000081 -0.000001737 -0.000000890 23 6 -0.000000317 0.000001575 -0.000000034 24 6 0.000000049 -0.000000947 -0.000000549 25 6 0.000000453 0.000000493 0.000002423 26 6 0.000000093 -0.000001580 -0.000000675 27 6 -0.000000049 -0.000000235 -0.000000271 28 6 0.000000120 -0.000001503 -0.000000424 29 6 -0.000000086 -0.000000126 -0.000000175 30 6 0.000000006 -0.000000776 -0.000000204 31 6 0.000000291 -0.000000547 -0.000000156 32 1 -0.000000213 -0.000000316 -0.000001036 33 1 0.000000298 -0.000000644 0.000000637 34 1 0.000000247 -0.000000829 0.000000354 35 1 -0.000000494 0.000000998 -0.000001091 36 1 -0.000000561 0.000001089 -0.000001334 37 1 -0.000000607 0.000000453 -0.000001911 38 1 0.000000076 0.000000879 0.000000885 39 1 -0.000000250 0.000001871 0.000000368 40 1 -0.000000201 0.000000465 -0.000000416 41 1 -0.000000403 0.000002617 0.000000324 42 1 0.000000584 -0.000000779 0.000001513 43 1 0.000000172 -0.000002334 -0.000001004 44 1 0.000000617 0.000000948 0.000002868 45 1 0.000000163 -0.000002139 -0.000000880 46 1 -0.000000093 0.000000254 -0.000000202 47 1 0.000000221 -0.000001952 -0.000000597 48 1 -0.000000046 0.000000456 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002868 RMS 0.000000895 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 0.000000031 Search for a local minimum. Step number 282 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 282 DE= 1.05D-11 DEPred=-1.04D-12 R=-1.01D+01 Trust test=-1.01D+01 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 282 281 280 279 278 277 276 275 274 273 RFO step: Lambda=-2.05646030D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 -0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 -0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 -0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 0.00000 0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A20 1.87172 0.00000 0.00000 0.00000 0.00000 1.87172 A21 1.94651 0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 -0.00000 0.00000 -0.00000 -0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 -0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 -0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 -0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 -0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 -0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 -0.00000 0.00000 -0.00000 -0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 -0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 0.00000 -0.00000 -0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D3 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D4 3.13416 -0.00000 0.00000 0.00001 0.00001 3.13417 D5 -2.80321 0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 -0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 -0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 -0.00000 0.00000 -0.00000 -0.00000 3.11056 D9 -0.00062 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 -0.00000 0.00000 0.00000 0.00000 -0.98616 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0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.550326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763580 -1.595302 2.560094 2 9 0 -3.572667 -1.272262 1.666710 3 9 0 -6.950206 -1.307317 -1.571075 4 8 0 -0.926175 0.488295 -1.189489 5 7 0 -2.337246 2.045229 0.855972 6 7 0 1.552298 -0.731095 0.280552 7 7 0 -2.056190 2.825216 -0.211339 8 7 0 -3.813788 3.660736 0.926672 9 7 0 8.536340 1.812202 -1.368962 10 6 0 -1.598768 -0.113588 -0.111401 11 6 0 -0.842049 -1.436831 0.230527 12 6 0 -1.565813 0.843140 1.104099 13 6 0 -3.049143 -0.441382 -0.492668 14 6 0 -0.675951 -2.318592 -1.010149 15 6 0 0.497082 -1.198521 0.876664 16 6 0 -3.964458 -0.998947 0.401758 17 6 0 -3.519977 -0.193043 -1.784363 18 6 0 2.634597 -0.650795 1.128933 19 6 0 -5.275868 -1.299032 0.071120 20 6 0 -4.827798 -0.476984 -2.166572 21 6 0 -3.386775 2.555507 1.518554 22 6 0 2.388948 -1.078348 2.411132 23 6 0 -5.685240 -1.026158 -1.225828 24 6 0 3.909277 -0.131163 0.612459 25 6 0 -2.971907 3.777369 -0.126784 26 6 0 5.071600 -0.109654 1.399201 27 6 0 3.974882 0.359392 -0.700581 28 6 0 6.261742 0.388740 0.895849 29 6 0 5.160121 0.859854 -1.215759 30 6 0 6.313201 0.878170 -0.418290 31 6 0 7.538597 1.392809 -0.942210 32 1 0 -1.464040 -1.965965 0.958892 33 1 0 -0.528804 1.131597 1.293860 34 1 0 -1.974405 0.369030 1.996212 35 1 0 -0.042105 -1.822157 -1.746425 36 1 0 -1.646866 -2.529387 -1.465650 37 1 0 -0.212387 -3.269215 -0.733925 38 1 0 -1.187108 1.430090 -1.201674 39 1 0 -2.826934 0.228619 -2.503489 40 1 0 -5.949624 -1.729870 0.802057 41 1 0 -5.179905 -0.279688 -3.172798 42 1 0 -3.793318 2.101906 2.411757 43 1 0 3.058308 -1.114283 3.258707 44 1 0 -3.024279 4.579915 -0.849827 45 1 0 5.054319 -0.489612 2.415235 46 1 0 3.078626 0.343124 -1.310268 47 1 0 7.153821 0.399578 1.512875 48 1 0 5.198825 1.237920 -2.231888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439091 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610426 4.273330 6.297522 0.000000 5 N 5.076675 3.631708 6.197542 2.932418 0.000000 6 N 2.562273 5.336625 8.720845 3.129019 4.813278 7 N 5.930677 4.755639 6.548138 2.773970 1.351490 8 N 7.158653 4.994023 6.384153 4.783391 2.189757 9 N 9.352238 12.859131 15.798904 9.556366 11.101329 10 C 3.861742 2.898358 5.673934 1.406030 2.478235 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673145 2.969667 6.385352 2.407404 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916891 4.080605 6.379937 2.823719 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231482 1.352148 3.591915 3.738331 3.481542 17 C 6.260152 3.616268 3.612973 2.746981 3.657879 18 C 2.537916 6.261433 9.979455 4.399057 5.662356 19 C 6.538937 2.333992 2.345268 4.868624 4.520571 20 C 7.406451 4.111189 2.355565 4.136317 4.658345 21 C 5.961499 3.835143 6.096332 4.202549 1.341979 22 C 1.712090 6.011041 10.155304 5.138957 5.874705 23 C 7.499628 3.590308 1.341039 4.994356 4.997636 24 C 3.978994 7.641533 11.139099 5.197339 6.619292 25 C 7.073809 5.392245 6.615654 4.016512 2.090194 26 C 4.702538 8.726201 12.441092 6.559891 7.734962 27 C 4.976474 8.076624 11.085722 4.927069 6.716239 28 C 6.077493 10.003437 13.546878 7.484964 8.757177 29 C 6.293999 9.440134 12.307839 6.097683 7.868144 30 C 6.766618 10.329664 13.491599 7.290769 8.821338 31 C 8.191203 11.720463 14.751664 8.516552 10.059394 32 H 2.768308 2.329922 6.077218 3.305788 4.106429 33 H 3.272550 3.896492 7.442483 2.595913 2.072904 34 H 3.416596 2.314488 6.347777 3.355846 2.059476 35 H 4.387107 4.941330 6.929478 2.535734 5.195847 36 H 4.784286 3.885969 5.443343 3.114814 5.176260 37 H 3.821657 4.587194 7.067395 3.851741 5.940212 38 H 5.206639 4.606650 6.390865 0.977350 2.436210 39 H 6.469804 4.494366 4.497763 2.325277 3.850435 40 H 6.940887 2.570400 2.609880 5.841366 5.225280 41 H 8.361932 5.195118 2.599135 4.755789 5.451323 42 H 5.869980 3.462483 6.119779 4.877829 2.131624 43 H 2.446470 6.821235 11.114604 6.183107 6.698333 44 H 8.006794 6.393877 7.112848 4.610723 3.131517 45 H 4.433281 8.694695 12.675486 7.051003 7.968185 46 H 4.908832 7.464018 10.167077 4.009251 6.076301 47 H 6.775795 10.857083 14.537807 8.520386 9.655053 48 H 7.117699 9.921650 12.430360 6.258127 8.184070 6 7 8 9 10 6 N 0.000000 7 N 5.090235 0.000000 8 N 6.964233 2.254399 0.000000 9 N 7.613546 10.703643 12.696955 0.000000 10 C 3.234836 2.975868 4.497714 10.392812 0.000000 11 C 2.496691 4.453586 5.941468 10.053296 1.562213 12 C 3.588741 2.428883 3.608839 10.445506 1.547208 13 C 4.674940 3.425750 4.407559 11.835114 1.535057 14 C 3.025087 5.385343 7.024931 10.102401 2.553700 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317592 4.691576 12.934758 2.577534 17 C 5.502849 3.704992 4.720980 12.228995 2.548756 18 C 1.377523 5.990197 7.759631 6.865595 4.443917 19 C 6.854945 5.239802 5.241082 14.231328 3.867771 20 C 6.838027 4.733844 5.264704 13.582221 3.844791 21 C 6.060433 2.199029 1.324460 12.290277 3.602470 22 C 2.315154 6.471044 7.945846 7.773983 4.816203 23 C 7.398527 5.388160 5.486580 14.502762 4.332895 24 C 2.454675 6.708622 8.609469 5.395591 5.555433 25 C 6.400047 1.323738 1.353564 11.740725 4.126172 26 C 3.744737 7.874814 9.663812 4.833288 6.839280 27 C 2.832083 6.534024 8.614535 4.833662 5.624626 28 C 4.879701 8.737864 10.593546 3.511325 7.940687 29 C 4.217398 7.546300 9.641887 3.511309 6.917353 30 C 5.073885 8.595378 10.588083 2.592014 7.979788 31 C 6.468531 9.728613 11.726588 1.163399 9.297899 32 H 3.329166 4.967444 6.097715 10.940797 2.143590 33 H 2.971095 2.732559 4.162030 9.472628 2.161034 34 H 4.073254 3.303456 3.919512 11.130269 2.194551 35 H 2.800210 5.292552 7.171692 9.324203 2.831204 36 H 4.064201 5.514764 6.981145 11.070521 2.769908 37 H 3.253510 6.388645 7.984478 10.137272 3.502509 38 H 3.791051 1.918969 4.050319 9.732391 1.934193 39 H 5.277274 3.548284 4.951698 11.529045 2.710643 40 H 7.586063 6.077385 5.799652 15.069928 4.730403 41 H 7.579707 5.307378 5.847979 13.991612 4.714263 42 H 6.414323 3.228223 2.153102 12.899543 4.011332 43 H 3.359212 7.329322 8.687054 7.745222 5.835013 44 H 7.101384 2.103291 2.150387 11.898641 4.960477 45 H 4.108447 8.273229 9.903764 5.634089 7.126630 46 H 2.452413 5.808163 7.969681 5.652281 4.850143 47 H 5.845861 9.678891 11.457191 3.494545 8.916806 48 H 4.846290 7.696581 9.852600 3.494774 7.247780 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458239 5.914249 4.279831 2.220949 19 C 4.438823 4.406864 2.451882 4.834033 5.829747 20 C 4.749061 4.804223 2.442711 4.686861 6.175455 21 C 4.906466 2.533748 3.624963 6.123704 5.439586 22 C 3.914446 4.587001 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582793 7.052456 5.333106 3.584987 25 C 5.643744 3.478775 4.235292 6.573621 6.148193 26 C 6.172394 6.711941 8.344800 6.612014 4.731268 27 C 5.224577 5.847237 7.072580 5.375656 4.124305 28 C 7.364727 7.843498 9.450378 7.687266 5.979220 29 C 6.587302 7.114787 8.343145 6.648649 5.509907 30 C 7.548364 8.024821 9.455169 7.708297 6.310055 31 C 8.922859 9.347716 10.754840 9.014318 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767852 1.089768 2.829550 4.236449 3.133505 35 H 2.167193 4.189389 3.538463 1.091014 2.749590 36 H 2.172195 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766741 3.870756 2.131121 3.653091 4.950884 40 H 5.147800 5.092093 3.427727 5.607344 6.468996 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931640 6.400641 5.626443 43 H 4.948403 5.464095 7.199067 5.798119 3.498729 44 H 6.490803 4.461888 5.034045 7.289016 6.983630 45 H 6.359035 6.879059 8.609548 6.922025 4.861910 46 H 4.573180 5.258326 6.231650 4.612120 3.718025 47 H 8.303659 8.740472 10.432156 8.663685 6.875381 48 H 7.050527 7.552813 8.594993 6.975272 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770291 4.299015 6.832942 4.530034 4.985249 22 C 6.664057 7.300776 1.373746 8.017091 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174916 25 C 4.906904 4.337294 7.253850 5.578283 5.069969 26 C 9.134336 9.162818 2.510949 10.499929 10.528426 27 C 8.129782 7.592936 2.482733 9.429860 8.963026 28 C 10.331746 10.158938 3.780363 11.689533 11.537148 29 C 9.451426 8.762191 3.762700 10.734370 10.121744 30 C 10.479806 9.985241 4.273612 11.801959 11.358468 31 C 11.825694 11.203402 5.702207 13.133292 12.566739 32 H 2.738177 3.859479 4.307831 3.970261 4.827055 33 H 4.139901 4.491908 3.634725 5.471532 5.748345 34 H 2.893779 4.122798 4.799491 4.169900 5.117261 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347140 4.128570 3.849932 37 H 4.530114 4.637500 4.293213 5.492591 5.581312 38 H 4.023045 2.901097 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699280 4.790504 7.109225 4.386674 5.355550 43 H 7.582527 8.339968 2.220425 8.924871 9.593251 44 H 5.794317 4.888784 7.956048 6.362375 5.527996 45 H 9.254829 9.552127 2.745107 10.623690 10.892629 46 H 7.371379 6.637303 2.671093 8.625687 7.994834 47 H 11.260843 11.187177 4.655543 12.627790 12.564469 48 H 9.793131 8.846775 4.630079 11.020851 10.172430 21 22 23 24 25 21 C 0.000000 22 C 6.881901 0.000000 23 C 5.063882 8.855659 0.000000 24 C 7.827616 2.538461 9.809947 0.000000 25 C 2.090980 7.665361 5.625295 7.948194 0.000000 26 C 8.869128 3.026384 11.110372 1.403718 9.062869 27 C 7.996341 3.776908 9.773105 1.403218 7.763355 28 C 9.908406 4.409871 12.216130 2.425840 9.888825 29 C 9.132422 4.958867 11.008133 2.426748 8.707906 30 C 10.032664 5.218558 12.175433 2.803578 9.731575 31 C 11.259262 6.623474 13.446253 4.232193 10.808411 32 H 4.945083 4.212170 4.845077 5.688501 6.036410 33 H 3.200938 3.826934 6.131359 4.664272 3.871316 34 H 2.646437 4.615832 5.108658 6.064872 4.137499 35 H 6.403972 4.873249 5.722727 4.902776 6.523931 36 H 6.147268 5.781241 4.315747 6.398495 6.582057 37 H 7.005554 4.632302 5.935099 5.352404 7.591964 38 H 3.674879 5.668580 5.125127 5.630429 3.138568 39 H 4.680242 7.284716 3.372950 7.430687 4.273567 40 H 5.044405 8.517357 2.162736 9.989481 6.329236 41 H 5.767359 9.439579 2.145524 9.847002 5.532916 42 H 1.081130 6.952295 5.157148 8.219126 3.150568 43 H 7.618044 1.080610 9.826925 2.948440 8.470732 44 H 3.136696 8.482500 6.216924 8.509215 1.081487 45 H 9.018251 2.729621 11.352681 2.165551 9.438713 46 H 7.395828 4.042902 8.870592 2.147512 7.057168 47 H 10.758821 5.069038 13.205101 3.408739 10.799459 48 H 9.461203 5.900690 11.162485 3.409931 8.811420 26 27 28 29 30 26 C 0.000000 27 C 2.414928 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808404 6.143534 8.076900 7.522890 8.394713 33 H 5.737276 4.985708 6.842643 6.223817 7.057529 34 H 7.087436 6.531983 8.309350 7.839587 8.647164 35 H 6.243206 4.689257 7.183883 5.876900 7.031759 36 H 7.694172 6.366666 8.754326 7.608185 8.721874 37 H 6.515641 5.540859 7.612564 6.793027 7.738457 38 H 6.950309 5.295624 7.808289 6.372808 7.561279 39 H 8.816591 7.037918 9.704904 8.114786 9.397449 40 H 11.155674 10.252744 12.394142 11.584674 12.596348 41 H 11.226106 9.504231 12.161906 10.585116 11.875160 42 H 9.192553 8.547978 10.311990 9.739898 10.566381 43 H 2.918970 4.322937 4.254899 5.323127 5.299481 44 H 9.622549 8.174555 10.336514 8.997619 10.053739 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158795 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375632 3.252962 0.000000 34 H 10.008979 2.605515 1.778923 0.000000 35 H 8.273441 3.059628 4.266717 4.747886 0.000000 36 H 10.001518 2.495852 4.718873 4.526875 1.776025 37 H 9.047409 2.476030 4.855839 4.878031 1.774296 38 H 8.729642 4.034592 2.598106 3.460081 3.490688 39 H 10.546904 4.319927 4.529529 4.581903 3.540353 40 H 13.954415 4.494530 6.149402 4.651210 6.434443 41 H 13.020486 5.807069 6.601174 6.116758 5.550742 42 H 11.839097 4.907537 3.584444 2.546366 6.838153 43 H 6.633717 5.144526 4.666045 5.396509 5.930008 44 H 11.033610 6.968096 4.765888 5.189771 7.119254 45 H 4.581221 6.840290 5.920901 7.093364 6.713318 46 H 4.596591 5.578243 4.518487 6.038758 3.823302 47 H 2.676191 8.953782 7.720528 9.141064 8.206126 48 H 2.676153 8.052312 6.726659 8.371799 6.088275 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174314 4.711906 2.413977 0.000000 40 H 4.929041 6.135529 6.056554 4.951112 0.000000 41 H 4.523037 6.289802 4.769811 2.498563 4.300578 42 H 6.410180 7.181039 4.505612 5.348154 4.682232 43 H 6.816212 5.593057 6.662762 8.345201 9.357185 44 H 7.267647 8.338406 3.663385 4.659112 7.148410 45 H 8.007986 6.736586 7.464764 9.317932 11.190503 46 H 5.532245 4.920562 4.403382 6.025988 9.500974 47 H 9.741794 8.530485 8.831865 10.759920 13.294363 48 H 7.851319 7.199956 6.471353 8.093532 11.928978 41 42 43 44 45 41 H 0.000000 42 H 6.227508 0.000000 43 H 10.484701 7.616165 0.000000 44 H 5.801608 4.167719 9.289877 0.000000 45 H 11.662312 9.219363 2.255154 10.080897 0.000000 46 H 8.488830 8.010642 4.795829 7.443645 4.298394 47 H 13.211272 11.115114 4.702438 11.253946 2.452105 48 H 10.531214 10.157191 6.345179 8.983232 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623744 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710972103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2653. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2653. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 1655 988. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000010 -0.000001540 -0.000000989 2 9 -0.000000075 -0.000000414 -0.000000395 3 9 -0.000000393 0.000001971 -0.000000072 4 8 -0.000000038 0.000000718 0.000000296 5 7 0.000000453 -0.000000110 0.000001453 6 7 -0.000000118 -0.000000360 -0.000000634 7 7 0.000000197 0.000000339 0.000001720 8 7 0.000000498 -0.000000039 0.000002283 9 7 0.000000122 -0.000000532 0.000000058 10 6 0.000000001 0.000000252 0.000000037 11 6 -0.000000241 -0.000000014 -0.000000841 12 6 0.000000237 -0.000000332 0.000000659 13 6 -0.000000136 0.000000738 -0.000000031 14 6 -0.000000507 0.000000692 -0.000001333 15 6 -0.000000081 -0.000000554 -0.000000830 16 6 -0.000000129 0.000000385 -0.000000223 17 6 -0.000000224 0.000001551 0.000000209 18 6 -0.000000011 -0.000001027 -0.000000698 19 6 -0.000000216 0.000000773 -0.000000224 20 6 -0.000000317 0.000001989 0.000000190 21 6 0.000000636 -0.000000340 0.000001762 22 6 0.000000077 -0.000001800 -0.000000966 23 6 -0.000000303 0.000001590 -0.000000037 24 6 0.000000034 -0.000000968 -0.000000556 25 6 0.000000749 0.000000768 0.000002531 26 6 0.000000137 -0.000001574 -0.000000669 27 6 -0.000000028 -0.000000214 -0.000000286 28 6 0.000000144 -0.000001485 -0.000000552 29 6 0.000000030 -0.000000080 -0.000000103 30 6 0.000000067 -0.000000734 -0.000000241 31 6 0.000000042 -0.000000669 -0.000000060 32 1 -0.000000224 -0.000000316 -0.000001034 33 1 0.000000291 -0.000000656 0.000000651 34 1 0.000000269 -0.000000816 0.000000348 35 1 -0.000000473 0.000001007 -0.000001117 36 1 -0.000000570 0.000001103 -0.000001317 37 1 -0.000000596 0.000000457 -0.000001899 38 1 0.000000058 0.000000884 0.000000867 39 1 -0.000000251 0.000001861 0.000000371 40 1 -0.000000207 0.000000466 -0.000000417 41 1 -0.000000405 0.000002613 0.000000329 42 1 0.000000575 -0.000000786 0.000001541 43 1 0.000000151 -0.000002340 -0.000001039 44 1 0.000000590 0.000000963 0.000002858 45 1 0.000000172 -0.000002189 -0.000000897 46 1 -0.000000114 0.000000282 -0.000000196 47 1 0.000000201 -0.000001987 -0.000000609 48 1 -0.000000065 0.000000473 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002858 RMS 0.000000897 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 0.000000035 Search for a local minimum. Step number 283 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 283 DE= -1.18D-11 DEPred=-1.55D-11 R= 7.63D-01 Trust test= 7.63D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 283 282 281 280 279 278 277 276 275 274 RFO step: Lambda=-2.48505170D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 -0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 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 0.000235 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.255213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595307 2.560100 2 9 0 -3.572669 -1.272250 1.666719 3 9 0 -6.950208 -1.307324 -1.571066 4 8 0 -0.926174 0.488281 -1.189495 5 7 0 -2.337240 2.045235 0.855955 6 7 0 1.552296 -0.731093 0.280558 7 7 0 -2.056178 2.825215 -0.211360 8 7 0 -3.813780 3.660744 0.926640 9 7 0 8.536330 1.812226 -1.368953 10 6 0 -1.598768 -0.113592 -0.111401 11 6 0 -0.842051 -1.436833 0.230536 12 6 0 -1.565810 0.843145 1.104091 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675954 -2.318603 -1.010134 15 6 0 0.497081 -1.198521 0.876671 16 6 0 -3.964459 -0.998944 0.401765 17 6 0 -3.519977 -0.193057 -1.784362 18 6 0 2.634596 -0.650797 1.128937 19 6 0 -5.275869 -1.299029 0.071129 20 6 0 -4.827798 -0.476999 -2.166569 21 6 0 -3.386770 2.555519 1.518530 22 6 0 2.388950 -1.078354 2.411135 23 6 0 -5.685241 -1.026164 -1.225821 24 6 0 3.909275 -0.131163 0.612462 25 6 0 -2.971893 3.777371 -0.126812 26 6 0 5.071615 -0.109715 1.399181 27 6 0 3.974862 0.359458 -0.700554 28 6 0 6.261755 0.388685 0.895830 29 6 0 5.160098 0.859927 -1.215731 30 6 0 6.313195 0.878183 -0.418284 31 6 0 7.538589 1.392828 -0.942203 32 1 0 -1.464043 -1.965962 0.958905 33 1 0 -0.528801 1.131601 1.293851 34 1 0 -1.974403 0.369043 1.996208 35 1 0 -0.042108 -1.822175 -1.746414 36 1 0 -1.646870 -2.529401 -1.465633 37 1 0 -0.212391 -3.269225 -0.733903 38 1 0 -1.187104 1.430077 -1.201687 39 1 0 -2.826933 0.228598 -2.503492 40 1 0 -5.949626 -1.729861 0.802069 41 1 0 -5.179905 -0.279709 -3.172796 42 1 0 -3.793317 2.101923 2.411734 43 1 0 3.058313 -1.114288 3.258708 44 1 0 -3.024260 4.579914 -0.849860 45 1 0 5.054349 -0.489730 2.415194 46 1 0 3.078593 0.343236 -1.310224 47 1 0 7.153847 0.399475 1.512838 48 1 0 5.198788 1.238045 -2.231841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610431 4.273331 6.297522 0.000000 5 N 5.076687 3.631711 6.197545 2.932419 0.000000 6 N 2.562273 5.336623 8.720844 3.129016 4.813270 7 N 5.930688 4.755643 6.548145 2.773972 1.351490 8 N 7.158667 4.994025 6.384154 4.783390 2.189758 9 N 9.352237 12.859127 15.798902 9.556360 11.101307 10 C 3.861748 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673157 2.969668 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916886 4.080606 6.379937 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481545 17 C 6.260155 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261434 9.979455 4.399057 5.662355 19 C 6.538940 2.333991 2.345268 4.868624 4.520575 20 C 7.406454 4.111189 2.355565 4.136316 4.658347 21 C 5.961514 3.835144 6.096331 4.202548 1.341979 22 C 1.712090 6.011044 10.155305 5.138961 5.874714 23 C 7.499630 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641532 11.139099 5.197338 6.619285 25 C 7.073821 5.392250 6.615662 4.016513 2.090195 26 C 4.702538 8.726208 12.441096 6.559902 7.734988 27 C 4.976473 8.076612 11.085716 4.927048 6.716189 28 C 6.077493 10.003442 13.546881 7.484972 8.757194 29 C 6.293999 9.440122 12.307833 6.097664 7.868095 30 C 6.766618 10.329661 13.491597 7.290764 8.821322 31 C 8.191202 11.720459 14.751662 8.516547 10.059374 32 H 2.768307 2.329923 6.077217 3.305787 4.106430 33 H 3.272563 3.896493 7.442484 2.595915 2.072904 34 H 3.416609 2.314489 6.347778 3.355846 2.059477 35 H 4.387103 4.941331 6.929478 2.535732 5.195846 36 H 4.784281 3.885970 5.443343 3.114812 5.176261 37 H 3.821647 4.587195 7.067395 3.851739 5.940212 38 H 5.206646 4.606652 6.390866 0.977350 2.436211 39 H 6.469807 4.494366 4.497763 2.325277 3.850436 40 H 6.940890 2.570399 2.609880 5.841366 5.225283 41 H 8.361934 5.195118 2.599135 4.755788 5.451326 42 H 5.869996 3.462481 6.119772 4.877827 2.131624 43 H 2.446471 6.821239 11.114606 6.183112 6.698343 44 H 8.006806 6.393883 7.112860 4.610725 3.131517 45 H 4.433281 8.694711 12.675493 7.051024 7.968241 46 H 4.908832 7.463998 10.167066 4.009210 6.076214 47 H 6.775795 10.857094 14.537813 8.520400 9.655089 48 H 7.117698 9.921633 12.430351 6.258098 8.183994 6 7 8 9 10 6 N 0.000000 7 N 5.090225 0.000000 8 N 6.964224 2.254399 0.000000 9 N 7.613547 10.703616 12.696928 0.000000 10 C 3.234832 2.975870 4.497713 10.392806 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562212 12 C 3.588734 2.428883 3.608840 10.445491 1.547209 13 C 4.674937 3.425755 4.407559 11.835110 1.535057 14 C 3.025091 5.385344 7.024930 10.102410 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524583 4.317598 4.691577 12.934754 2.577534 17 C 5.502847 3.704998 4.720978 12.228992 2.548756 18 C 1.377523 5.990194 7.759631 6.865595 4.443917 19 C 6.854943 5.239809 5.241083 14.231324 3.867771 20 C 6.838026 4.733851 5.264703 13.582219 3.844791 21 C 6.060426 2.199029 1.324460 12.290254 3.602469 22 C 2.315154 6.471051 7.945857 7.773982 4.816207 23 C 7.398526 5.388168 5.486580 14.502759 4.332896 24 C 2.454675 6.708612 8.609462 5.395591 5.555431 25 C 6.400038 1.323738 1.353564 11.740694 4.126174 26 C 3.744735 7.874839 9.663845 4.833288 6.839290 27 C 2.832086 6.533966 8.614475 4.833662 5.624608 28 C 4.879700 8.737880 10.593570 3.511325 7.940693 29 C 4.217400 7.546241 9.641826 3.511309 6.917337 30 C 5.073885 8.595357 10.588063 2.592014 7.979783 31 C 6.468531 9.728588 11.726564 1.163399 9.297893 32 H 3.329167 4.967446 6.097715 10.940799 2.143590 33 H 2.971086 2.732558 4.162031 9.472612 2.161034 34 H 4.073249 3.303456 3.919512 11.130256 2.194551 35 H 2.800214 5.292552 7.171689 9.324212 2.831203 36 H 4.064204 5.514766 6.981143 11.070529 2.769908 37 H 3.253515 6.388646 7.984477 10.137285 3.502508 38 H 3.791044 1.918970 4.050318 9.732378 1.934193 39 H 5.277271 3.548289 4.951696 11.529042 2.710643 40 H 7.586062 6.077392 5.799654 15.069925 4.730404 41 H 7.579705 5.307385 5.847978 13.991610 4.714263 42 H 6.414317 3.228223 2.153102 12.899524 4.011330 43 H 3.359212 7.329330 8.687067 7.745219 5.835017 44 H 7.101373 2.103291 2.150387 11.898605 4.960479 45 H 4.108443 8.273285 9.903835 5.634089 7.126649 46 H 2.452418 5.808063 7.969581 5.652280 4.850110 47 H 5.845860 9.678927 11.457240 3.494545 8.916819 48 H 4.846294 7.696492 9.852505 3.494774 7.247755 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587009 6.197632 4.757829 2.438891 23 C 5.074063 5.088470 2.797945 5.177825 6.532326 24 C 4.942240 5.582788 7.052455 5.333108 3.584987 25 C 5.643745 3.478775 4.235296 6.573621 6.148192 26 C 6.172392 6.711962 8.344807 6.612000 4.731267 27 C 5.224580 5.847199 7.072567 5.375680 4.124306 28 C 7.364726 7.843511 9.450384 7.687257 5.979219 29 C 6.587305 7.114752 8.343133 6.648671 5.509908 30 C 7.548364 8.024809 9.455166 7.708303 6.310055 31 C 8.922859 9.347703 10.754836 9.014325 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607345 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626443 43 H 4.948404 5.464104 7.199071 5.798115 3.498729 44 H 6.490804 4.461888 5.034050 7.289017 6.983629 45 H 6.359031 6.879103 8.609563 6.921996 4.861907 46 H 4.573186 5.258260 6.231627 4.612165 3.718028 47 H 8.303656 8.740500 10.432166 8.663667 6.875379 48 H 7.050532 7.552759 8.594974 6.975307 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299013 6.832942 4.530033 4.985247 22 C 6.664060 7.300778 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924212 7.806559 1.470228 9.274903 9.174915 25 C 4.906910 4.337300 7.253847 5.578291 5.069977 26 C 9.134343 9.162824 2.510949 10.499935 10.528431 27 C 8.129771 7.592925 2.482733 9.429851 8.963017 28 C 10.331751 10.158943 3.780362 11.689537 11.537152 29 C 9.451415 8.762181 3.762700 10.734361 10.121736 30 C 10.479802 9.985238 4.273612 11.801957 11.358466 31 C 11.825690 11.203398 5.702207 13.133289 12.566736 32 H 2.738177 3.859478 4.307831 3.970261 4.827054 33 H 4.139902 4.491909 3.634724 5.471532 5.748346 34 H 2.893780 4.122798 4.799491 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347139 4.128570 3.849931 37 H 4.530115 4.637499 4.293212 5.492592 5.581312 38 H 4.023046 2.901098 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699275 4.790498 7.109227 4.386669 5.355544 43 H 7.582530 8.339971 2.220425 8.924874 9.593254 44 H 5.794324 4.888791 7.956044 6.362384 5.528005 45 H 9.254843 9.552139 2.745106 10.623701 10.892638 46 H 7.371359 6.637283 2.671094 8.625671 7.994819 47 H 11.260852 11.187186 4.655543 12.627798 12.564476 48 H 9.793115 8.846759 4.630079 11.020837 10.172417 21 22 23 24 25 21 C 0.000000 22 C 6.881913 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827610 2.538461 9.809946 0.000000 25 C 2.090980 7.665369 5.625303 7.948184 0.000000 26 C 8.869160 3.026385 11.110377 1.403718 9.062898 27 C 7.996289 3.776907 9.773098 1.403218 7.763292 28 C 9.908428 4.409872 12.216133 2.425840 9.888844 29 C 9.132369 4.958865 11.008125 2.426748 8.707841 30 C 10.032648 5.218557 12.175431 2.803577 9.731552 31 C 11.259242 6.623473 13.446250 4.232192 10.808383 32 H 4.945083 4.212170 4.845076 5.688502 6.036412 33 H 3.200939 3.826943 6.131360 4.664266 3.871316 34 H 2.646437 4.615840 5.108658 6.064868 4.137499 35 H 6.403969 4.873246 5.722727 4.902779 6.523930 36 H 6.147267 5.781238 4.315747 6.398497 6.582059 37 H 7.005553 4.632295 5.935099 5.352407 7.591965 38 H 3.674878 5.668586 5.125128 5.630425 3.138569 39 H 4.680239 7.284719 3.372950 7.430686 4.273571 40 H 5.044405 8.517359 2.162736 9.989480 6.329244 41 H 5.767356 9.439581 2.145524 9.847001 5.532923 42 H 1.081130 6.952309 5.157141 8.219122 3.150568 43 H 7.618057 1.080610 9.826928 2.948439 8.470741 44 H 3.136696 8.482508 6.216934 8.509203 1.081487 45 H 9.018317 2.729624 11.352690 2.165551 9.438777 46 H 7.395739 4.042900 8.870579 2.147512 7.057062 47 H 10.758865 5.069039 13.205108 3.408739 10.799502 48 H 9.461122 5.900688 11.162473 3.409931 8.811319 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522893 8.394714 33 H 5.737301 4.985663 6.842659 6.223775 7.057516 34 H 7.087456 6.531950 8.309363 7.839555 8.647154 35 H 6.243193 4.689284 7.183873 5.876924 7.031766 36 H 7.694159 6.366688 8.754317 7.608206 8.721880 37 H 6.515618 5.540896 7.612548 6.793062 7.738467 38 H 6.950327 5.295588 7.808301 6.372774 7.561269 39 H 8.816597 7.037906 9.704910 8.114775 9.397446 40 H 11.155679 10.252735 12.394146 11.584666 12.596346 41 H 11.226110 9.504224 12.161910 10.585109 11.875159 42 H 9.192586 8.547931 10.312013 9.739851 10.566368 43 H 2.918972 4.322933 4.254899 5.323123 5.299478 44 H 9.622578 8.174488 10.336533 8.997549 10.053713 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375617 3.252962 0.000000 34 H 10.008967 2.605516 1.778923 0.000000 35 H 8.273449 3.059628 4.266717 4.747886 0.000000 36 H 10.001525 2.495852 4.718873 4.526875 1.776026 37 H 9.047420 2.476030 4.855838 4.878031 1.774296 38 H 8.729630 4.034592 2.598107 3.460081 3.490685 39 H 10.546901 4.319926 4.529530 4.581903 3.540352 40 H 13.954412 4.494530 6.149403 4.651211 6.434443 41 H 13.020485 5.807068 6.601175 6.116757 5.550741 42 H 11.839080 4.907537 3.584446 2.546366 6.838151 43 H 6.633714 5.144525 4.666054 5.396518 5.930005 44 H 11.033578 6.968099 4.765887 5.189772 7.119254 45 H 4.581221 6.840283 5.920953 7.093406 6.713290 46 H 4.596591 5.578250 4.518408 6.038702 3.823354 47 H 2.676191 8.953779 7.720560 9.141090 8.206108 48 H 2.676153 8.052318 6.726597 8.371752 6.088314 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174312 4.711904 2.413978 0.000000 40 H 4.929042 6.135530 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348148 4.682227 43 H 6.816208 5.593049 6.662768 8.345203 9.357188 44 H 7.267650 8.338407 3.663386 4.659119 7.148419 45 H 8.007960 6.736539 7.464799 9.317945 11.190513 46 H 5.532286 4.920629 4.403314 6.025966 9.500960 47 H 9.741777 8.530455 8.831888 10.759930 13.294370 48 H 7.851353 7.200010 6.471299 8.093515 11.928965 41 42 43 44 45 41 H 0.000000 42 H 6.227501 0.000000 43 H 10.484703 7.616181 0.000000 44 H 5.801618 4.167719 9.289885 0.000000 45 H 11.662320 9.219430 2.255161 10.080963 0.000000 46 H 8.488817 8.010561 4.795825 7.443533 4.298394 47 H 13.211279 11.115159 4.702440 11.253990 2.452106 48 H 10.531203 10.157117 6.345174 8.983122 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711179254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1406 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2600 196. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000029 -0.000001619 -0.000001146 2 9 -0.000000007 -0.000000383 -0.000000410 3 9 -0.000000386 0.000001980 -0.000000065 4 8 -0.000000098 0.000000882 0.000000344 5 7 0.000000202 -0.000000233 0.000001512 6 7 -0.000000284 -0.000000513 -0.000000598 7 7 0.000000759 0.000000667 0.000001485 8 7 0.000000925 -0.000000117 0.000002668 9 7 0.000000145 -0.000000546 0.000000042 10 6 -0.000000094 0.000000324 0.000000030 11 6 -0.000000150 0.000000012 -0.000000701 12 6 0.000000350 -0.000000622 0.000000489 13 6 -0.000000134 0.000000800 0.000000057 14 6 -0.000000458 0.000000686 -0.000001298 15 6 -0.000000012 -0.000000542 -0.000000858 16 6 -0.000000137 0.000000395 -0.000000216 17 6 -0.000000228 0.000001578 0.000000216 18 6 -0.000000029 -0.000001042 -0.000000888 19 6 -0.000000199 0.000000783 -0.000000249 20 6 -0.000000329 0.000001990 0.000000151 21 6 0.000000223 -0.000000027 0.000001721 22 6 0.000000072 -0.000001739 -0.000000774 23 6 -0.000000329 0.000001563 -0.000000020 24 6 0.000000091 -0.000000929 -0.000000549 25 6 0.000000251 0.000000378 0.000002400 26 6 0.000000176 -0.000001568 -0.000000639 27 6 -0.000000025 -0.000000199 -0.000000361 28 6 0.000000140 -0.000001404 -0.000000641 29 6 0.000000135 -0.000000131 -0.000000056 30 6 0.000000173 -0.000000705 -0.000000292 31 6 -0.000000153 -0.000000725 0.000000041 32 1 -0.000000209 -0.000000313 -0.000001038 33 1 0.000000300 -0.000000621 0.000000627 34 1 0.000000226 -0.000000825 0.000000365 35 1 -0.000000515 0.000000983 -0.000001070 36 1 -0.000000557 0.000001078 -0.000001344 37 1 -0.000000616 0.000000455 -0.000001921 38 1 0.000000074 0.000000887 0.000000897 39 1 -0.000000247 0.000001879 0.000000357 40 1 -0.000000193 0.000000467 -0.000000417 41 1 -0.000000400 0.000002618 0.000000324 42 1 0.000000619 -0.000000779 0.000001466 43 1 0.000000204 -0.000002324 -0.000000970 44 1 0.000000638 0.000000929 0.000002874 45 1 0.000000139 -0.000002135 -0.000000856 46 1 -0.000000117 0.000000238 -0.000000199 47 1 0.000000175 -0.000001958 -0.000000588 48 1 -0.000000084 0.000000428 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002874 RMS 0.000000899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000064 Search for a local minimum. Step number 284 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 284 DE= -9.09D-12 DEPred=-1.26D-11 R= 7.25D-01 Trust test= 7.25D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 284 283 282 281 280 279 278 277 276 275 RFO step: Lambda=-6.76859768D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35349 0.64651 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 -0.00000 0.00000 -0.00000 3.30696 R2 3.23538 0.00000 -0.00000 0.00000 -0.00000 3.23538 R3 2.55519 0.00000 -0.00000 0.00000 -0.00000 2.55519 R4 2.53420 -0.00000 -0.00000 0.00000 -0.00000 2.53420 R5 2.65701 -0.00000 -0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 -0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 -0.00000 0.00000 0.00000 2.50150 R13 2.50287 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-3.13975 D97 3.14087 -0.00000 -0.00000 0.00000 -0.00000 3.14087 D98 -0.00235 0.00000 -0.00000 0.00000 -0.00000 -0.00235 D99 -0.00221 0.00000 -0.00000 0.00000 -0.00000 -0.00221 D100 3.13776 0.00000 0.00000 -0.00000 0.00000 3.13776 D101 -3.13727 0.00000 -0.00000 0.00000 -0.00000 -3.13727 D102 0.00980 -0.00000 -0.00000 0.00000 -0.00000 0.00979 D103 0.00348 0.00000 -0.00000 0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 -0.00000 0.00000 -0.00000 -3.13265 D105 3.13798 0.00000 0.00000 -0.00000 0.00000 3.13798 D106 -0.00158 -0.00000 0.00000 -0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 -0.00000 0.00000 -0.00278 D108 3.14084 -0.00000 0.00000 -0.00000 0.00000 3.14084 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D111 3.13437 0.00000 0.00000 -0.00000 0.00000 3.13437 D112 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 -0.00000 0.00000 3.14000 D116 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 -0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 -0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 -0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 -0.00000 0.00000 -0.00226 D121 0.00122 0.00000 -0.00000 0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.347379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595304 2.560097 2 9 0 -3.572668 -1.272258 1.666713 3 9 0 -6.950207 -1.307319 -1.571073 4 8 0 -0.926174 0.488290 -1.189491 5 7 0 -2.337244 2.045231 0.855966 6 7 0 1.552297 -0.731094 0.280554 7 7 0 -2.056186 2.825216 -0.211346 8 7 0 -3.813786 3.660738 0.926660 9 7 0 8.536336 1.812210 -1.368959 10 6 0 -1.598768 -0.113590 -0.111400 11 6 0 -0.842049 -1.436831 0.230531 12 6 0 -1.565812 0.843142 1.104096 13 6 0 -3.049143 -0.441383 -0.492667 14 6 0 -0.675952 -2.318596 -1.010143 15 6 0 0.497081 -1.198521 0.876667 16 6 0 -3.964459 -0.998946 0.401760 17 6 0 -3.519976 -0.193048 -1.784363 18 6 0 2.634597 -0.650795 1.128935 19 6 0 -5.275868 -1.299031 0.071123 20 6 0 -4.827798 -0.476989 -2.166571 21 6 0 -3.386774 2.555511 1.518545 22 6 0 2.388949 -1.078350 2.411133 23 6 0 -5.685240 -1.026160 -1.225826 24 6 0 3.909276 -0.131163 0.612460 25 6 0 -2.971902 3.777370 -0.126793 26 6 0 5.071606 -0.109675 1.399194 27 6 0 3.974875 0.359415 -0.700571 28 6 0 6.261747 0.388720 0.895842 29 6 0 5.160113 0.859880 -1.215749 30 6 0 6.313199 0.878174 -0.418288 31 6 0 7.538594 1.392815 -0.942208 32 1 0 -1.464041 -1.965964 0.958897 33 1 0 -0.528803 1.131598 1.293858 34 1 0 -1.974404 0.369035 1.996211 35 1 0 -0.042106 -1.822163 -1.746421 36 1 0 -1.646867 -2.529392 -1.465644 37 1 0 -0.212388 -3.269218 -0.733917 38 1 0 -1.187107 1.430086 -1.201678 39 1 0 -2.826933 0.228611 -2.503490 40 1 0 -5.949625 -1.729867 0.802061 41 1 0 -5.179904 -0.279695 -3.172797 42 1 0 -3.793319 2.101911 2.411748 43 1 0 3.058310 -1.114285 3.258707 44 1 0 -3.024272 4.579915 -0.849838 45 1 0 5.054330 -0.489654 2.415220 46 1 0 3.078614 0.343164 -1.310252 47 1 0 7.153830 0.399541 1.512861 48 1 0 5.198812 1.237964 -2.231872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439093 0.000000 3 F 8.755114 4.678916 0.000000 4 O 4.610427 4.273331 6.297522 0.000000 5 N 5.076679 3.631710 6.197543 2.932419 0.000000 6 N 2.562273 5.336625 8.720845 3.129018 4.813275 7 N 5.930681 4.755641 6.548141 2.773971 1.351491 8 N 7.158658 4.994023 6.384152 4.783391 2.189757 9 N 9.352237 12.859130 15.798903 9.556363 11.101322 10 C 3.861744 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393664 3.840773 12 C 3.673149 2.969668 6.385352 2.407405 1.449722 13 C 5.018741 2.372205 4.138974 2.420093 2.916996 14 C 3.916889 4.080606 6.379937 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023242 4.307640 16 C 5.231484 1.352149 3.591915 3.738332 3.481543 17 C 6.260153 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261434 9.979455 4.399057 5.662356 19 C 6.538939 2.333992 2.345268 4.868624 4.520573 20 C 7.406452 4.111189 2.355565 4.136317 4.658346 21 C 5.961505 3.835143 6.096331 4.202548 1.341979 22 C 1.712090 6.011043 10.155305 5.138958 5.874709 23 C 7.499629 3.590307 1.341039 4.994355 4.997637 24 C 3.978994 7.641534 11.139099 5.197339 6.619290 25 C 7.073814 5.392247 6.615657 4.016513 2.090195 26 C 4.702538 8.726204 12.441094 6.559895 7.734971 27 C 4.976473 8.076620 11.085720 4.927061 6.716222 28 C 6.077493 10.003440 13.546879 7.484967 8.757184 29 C 6.293999 9.440130 12.307837 6.097677 7.868127 30 C 6.766618 10.329664 13.491598 7.290767 8.821333 31 C 8.191202 11.720462 14.751663 8.516550 10.059387 32 H 2.768308 2.329923 6.077218 3.305788 4.106430 33 H 3.272555 3.896493 7.442484 2.595914 2.072904 34 H 3.416601 2.314488 6.347778 3.355846 2.059476 35 H 4.387105 4.941331 6.929478 2.535733 5.195846 36 H 4.784284 3.885969 5.443343 3.114813 5.176260 37 H 3.821653 4.587195 7.067395 3.851740 5.940212 38 H 5.206641 4.606651 6.390865 0.977350 2.436211 39 H 6.469805 4.494366 4.497763 2.325277 3.850435 40 H 6.940889 2.570400 2.609880 5.841366 5.225281 41 H 8.361933 5.195118 2.599135 4.755789 5.451324 42 H 5.869986 3.462481 6.119775 4.877828 2.131624 43 H 2.446470 6.821237 11.114605 6.183108 6.698337 44 H 8.006798 6.393880 7.112853 4.610724 3.131517 45 H 4.433281 8.694701 12.675489 7.051011 7.968205 46 H 4.908832 7.464011 10.167073 4.009236 6.076270 47 H 6.775795 10.857088 14.537809 8.520391 9.655067 48 H 7.117699 9.921645 12.430357 6.258117 8.184043 6 7 8 9 10 6 N 0.000000 7 N 5.090232 0.000000 8 N 6.964230 2.254399 0.000000 9 N 7.613546 10.703633 12.696947 0.000000 10 C 3.234834 2.975870 4.497714 10.392810 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588739 2.428883 3.608840 10.445501 1.547208 13 C 4.674939 3.425752 4.407559 11.835113 1.535057 14 C 3.025088 5.385343 7.024930 10.102404 2.553699 15 C 1.298968 4.888088 6.496036 8.873385 2.558503 16 C 5.524585 4.317594 4.691575 12.934756 2.577534 17 C 5.502848 3.704995 4.720979 12.228994 2.548756 18 C 1.377523 5.990196 7.759632 6.865595 4.443917 19 C 6.854944 5.239805 5.241082 14.231326 3.867771 20 C 6.838026 4.733847 5.264702 13.582220 3.844791 21 C 6.060431 2.199029 1.324460 12.290270 3.602469 22 C 2.315154 6.471046 7.945850 7.773983 4.816204 23 C 7.398527 5.388163 5.486579 14.502761 4.332895 24 C 2.454675 6.708619 8.609468 5.395591 5.555433 25 C 6.400044 1.323738 1.353564 11.740715 4.126173 26 C 3.744736 7.874823 9.663825 4.833288 6.839284 27 C 2.832084 6.534004 8.614515 4.833662 5.624620 28 C 4.879700 8.737870 10.593556 3.511325 7.940689 29 C 4.217399 7.546279 9.641867 3.511309 6.917348 30 C 5.073885 8.595370 10.588077 2.592014 7.979787 31 C 6.468531 9.728604 11.726581 1.163399 9.297897 32 H 3.329166 4.967445 6.097715 10.940798 2.143590 33 H 2.971092 2.732558 4.162030 9.472623 2.161034 34 H 4.073253 3.303456 3.919512 11.130265 2.194551 35 H 2.800212 5.292552 7.171690 9.324206 2.831203 36 H 4.064202 5.514765 6.981144 11.070523 2.769908 37 H 3.253512 6.388646 7.984478 10.137276 3.502509 38 H 3.791048 1.918970 4.050319 9.732387 1.934193 39 H 5.277272 3.548286 4.951697 11.529044 2.710643 40 H 7.586063 6.077388 5.799651 15.069927 4.730404 41 H 7.579706 5.307381 5.847978 13.991610 4.714263 42 H 6.414321 3.228223 2.153102 12.899538 4.011330 43 H 3.359212 7.329325 8.687060 7.745220 5.835015 44 H 7.101380 2.103291 2.150387 11.898628 4.960478 45 H 4.108446 8.273249 9.903790 5.634089 7.126637 46 H 2.452415 5.808128 7.969646 5.652280 4.850131 47 H 5.845861 9.678904 11.457210 3.494545 8.916811 48 H 4.846292 7.696550 9.852567 3.494774 7.247771 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157611 3.104846 1.395952 3.814344 4.491181 17 C 3.574645 3.638082 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587004 6.197630 4.757831 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582792 7.052456 5.333106 3.584987 25 C 5.643744 3.478775 4.235294 6.573621 6.148193 26 C 6.172393 6.711949 8.344802 6.612009 4.731268 27 C 5.224578 5.847224 7.072575 5.375665 4.124305 28 C 7.364727 7.843503 9.450380 7.687263 5.979220 29 C 6.587303 7.114775 8.343141 6.648657 5.509907 30 C 7.548364 8.024817 9.455168 7.708299 6.310055 31 C 8.922859 9.347712 10.754838 9.014320 7.720507 32 H 1.094245 2.814697 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767852 1.089768 2.829550 4.236449 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766740 3.870757 2.131121 3.653091 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468997 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931637 6.400640 5.626443 43 H 4.948404 5.464099 7.199069 5.798118 3.498729 44 H 6.490804 4.461888 5.034047 7.289017 6.983629 45 H 6.359034 6.879075 8.609554 6.922014 4.861909 46 H 4.573182 5.258303 6.231642 4.612136 3.718026 47 H 8.303658 8.740482 10.432160 8.663678 6.875380 48 H 7.050529 7.552794 8.594986 6.975284 6.140500 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299014 6.832942 4.530033 4.985247 22 C 6.664058 7.300777 1.373746 8.017092 8.567289 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174915 25 C 4.906907 4.337297 7.253849 5.578286 5.069972 26 C 9.134339 9.162820 2.510949 10.499932 10.528428 27 C 8.129779 7.592932 2.482733 9.429857 8.963022 28 C 10.331748 10.158940 3.780363 11.689535 11.537150 29 C 9.451422 8.762187 3.762700 10.734367 10.121741 30 C 10.479805 9.985240 4.273612 11.801958 11.358467 31 C 11.825693 11.203400 5.702207 13.133291 12.566737 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139902 4.491909 3.634725 5.471532 5.748345 34 H 2.893780 4.122798 4.799491 4.169900 5.117262 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347139 4.128570 3.849931 37 H 4.530114 4.637499 4.293213 5.492592 5.581312 38 H 4.023045 2.901097 4.936318 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699277 4.790500 7.109226 4.386671 5.355547 43 H 7.582528 8.339969 2.220425 8.924873 9.593253 44 H 5.794320 4.888787 7.956046 6.362379 5.528000 45 H 9.254834 9.552131 2.745106 10.623695 10.892632 46 H 7.371372 6.637296 2.671093 8.625681 7.994828 47 H 11.260847 11.187180 4.655543 12.627793 12.564471 48 H 9.793126 8.846769 4.630079 11.020846 10.172425 21 22 23 24 25 21 C 0.000000 22 C 6.881906 0.000000 23 C 5.063880 8.855660 0.000000 24 C 7.827615 2.538461 9.809947 0.000000 25 C 2.090980 7.665364 5.625298 7.948191 0.000000 26 C 8.869141 3.026384 11.110374 1.403718 9.062879 27 C 7.996324 3.776908 9.773103 1.403218 7.763334 28 C 9.908415 4.409871 12.216131 2.425840 9.888832 29 C 9.132404 4.958867 11.008130 2.426748 8.707884 30 C 10.032660 5.218558 12.175432 2.803577 9.731568 31 C 11.259256 6.623473 13.446252 4.232192 10.808402 32 H 4.945083 4.212170 4.845077 5.688501 6.036411 33 H 3.200939 3.826938 6.131359 4.664270 3.871316 34 H 2.646437 4.615835 5.108658 6.064871 4.137499 35 H 6.403970 4.873248 5.722727 4.902777 6.523931 36 H 6.147267 5.781240 4.315747 6.398496 6.582058 37 H 7.005553 4.632299 5.935099 5.352405 7.591964 38 H 3.674879 5.668582 5.125127 5.630427 3.138569 39 H 4.680241 7.284717 3.372950 7.430686 4.273569 40 H 5.044404 8.517359 2.162736 9.989481 6.329239 41 H 5.767357 9.439580 2.145524 9.847001 5.532919 42 H 1.081130 6.952301 5.157144 8.219126 3.150568 43 H 7.618050 1.080610 9.826926 2.948440 8.470736 44 H 3.136696 8.482503 6.216928 8.509211 1.081487 45 H 9.018276 2.729622 11.352684 2.165551 9.438736 46 H 7.395798 4.042901 8.870587 2.147512 7.057131 47 H 10.758837 5.069039 13.205104 3.408739 10.799475 48 H 9.461175 5.900689 11.162481 3.409931 8.811385 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143535 8.076899 7.522891 8.394714 33 H 5.737285 4.985693 6.842650 6.223803 7.057525 34 H 7.087444 6.531971 8.309355 7.839576 8.647161 35 H 6.243201 4.689267 7.183879 5.876908 7.031761 36 H 7.694167 6.366673 8.754323 7.608192 8.721876 37 H 6.515632 5.540872 7.612558 6.793039 7.738460 38 H 6.950316 5.295611 7.808294 6.372796 7.561276 39 H 8.816593 7.037913 9.704906 8.114782 9.397448 40 H 11.155677 10.252741 12.394144 11.584672 12.596348 41 H 11.226107 9.504228 12.161907 10.585113 11.875159 42 H 9.192566 8.547962 10.312000 9.739883 10.566378 43 H 2.918971 4.322935 4.254899 5.323125 5.299480 44 H 9.622560 8.174532 10.336521 8.997595 10.053730 45 H 1.084893 3.405041 2.130237 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375627 3.252962 0.000000 34 H 10.008975 2.605515 1.778923 0.000000 35 H 8.273444 3.059628 4.266717 4.747886 0.000000 36 H 10.001520 2.495852 4.718873 4.526875 1.776025 37 H 9.047412 2.476030 4.855839 4.878031 1.774296 38 H 8.729638 4.034592 2.598106 3.460081 3.490687 39 H 10.546902 4.319926 4.529530 4.581903 3.540352 40 H 13.954414 4.494531 6.149403 4.651211 6.434443 41 H 13.020485 5.807069 6.601174 6.116758 5.550741 42 H 11.839092 4.907537 3.584445 2.546366 6.838152 43 H 6.633716 5.144526 4.666049 5.396513 5.930007 44 H 11.033599 6.968098 4.765888 5.189772 7.119255 45 H 4.581220 6.840287 5.920920 7.093379 6.713308 46 H 4.596591 5.578246 4.518460 6.038739 3.823321 47 H 2.676191 8.953781 7.720540 9.141074 8.206120 48 H 2.676153 8.052314 6.726638 8.371783 6.088289 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822067 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929041 6.135529 6.056554 4.951112 0.000000 41 H 4.523036 6.289802 4.769811 2.498563 4.300578 42 H 6.410178 7.181037 4.505612 5.348151 4.682229 43 H 6.816210 5.593054 6.662764 8.345201 9.357187 44 H 7.267648 8.338407 3.663386 4.659115 7.148413 45 H 8.007977 6.736569 7.464777 9.317936 11.190507 46 H 5.532260 4.920585 4.403358 6.025980 9.500970 47 H 9.741788 8.530474 8.831873 10.759923 13.294366 48 H 7.851331 7.199975 6.471334 8.093526 11.928973 41 42 43 44 45 41 H 0.000000 42 H 6.227504 0.000000 43 H 10.484702 7.616172 0.000000 44 H 5.801612 4.167719 9.289880 0.000000 45 H 11.662315 9.219388 2.255156 10.080921 0.000000 46 H 8.488825 8.010614 4.795828 7.443606 4.298394 47 H 13.211274 11.115131 4.702439 11.253962 2.452105 48 H 10.531210 10.157166 6.345178 8.983194 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743427 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8710809020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 859. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3567 846. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 4.82D-15 for 2612 2126. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000051 -0.000001570 -0.000001040 2 9 -0.000000036 -0.000000396 -0.000000404 3 9 -0.000000384 0.000001976 -0.000000064 4 8 -0.000000079 0.000000851 0.000000305 5 7 0.000000463 -0.000000090 0.000001236 6 7 0.000000021 -0.000000351 -0.000000695 7 7 0.000000293 0.000000362 0.000001953 8 7 0.000000558 0.000000221 0.000002386 9 7 0.000000144 -0.000000533 0.000000046 10 6 -0.000000055 0.000000349 0.000000064 11 6 -0.000000242 -0.000000001 -0.000000840 12 6 0.000000161 -0.000000281 0.000000601 13 6 -0.000000138 0.000000740 -0.000000003 14 6 -0.000000488 0.000000672 -0.000001316 15 6 -0.000000185 -0.000000621 -0.000000741 16 6 -0.000000126 0.000000381 -0.000000204 17 6 -0.000000251 0.000001562 0.000000196 18 6 0.000000017 -0.000001081 -0.000000605 19 6 -0.000000219 0.000000779 -0.000000248 20 6 -0.000000321 0.000001982 0.000000193 21 6 0.000000694 -0.000000503 0.000001739 22 6 0.000000071 -0.000001730 -0.000001005 23 6 -0.000000296 0.000001590 -0.000000055 24 6 -0.000000019 -0.000000968 -0.000000563 25 6 0.000000637 0.000000503 0.000002343 26 6 0.000000115 -0.000001591 -0.000000664 27 6 -0.000000036 -0.000000214 -0.000000280 28 6 0.000000150 -0.000001482 -0.000000521 29 6 -0.000000017 -0.000000103 -0.000000122 30 6 0.000000098 -0.000000732 -0.000000242 31 6 0.000000057 -0.000000650 -0.000000059 32 1 -0.000000224 -0.000000325 -0.000001018 33 1 0.000000294 -0.000000676 0.000000635 34 1 0.000000263 -0.000000843 0.000000359 35 1 -0.000000481 0.000001011 -0.000001103 36 1 -0.000000572 0.000001093 -0.000001330 37 1 -0.000000598 0.000000444 -0.000001902 38 1 0.000000090 0.000000848 0.000000870 39 1 -0.000000251 0.000001864 0.000000371 40 1 -0.000000201 0.000000466 -0.000000411 41 1 -0.000000397 0.000002612 0.000000336 42 1 0.000000530 -0.000000798 0.000001590 43 1 0.000000128 -0.000002331 -0.000001061 44 1 0.000000588 0.000000968 0.000002875 45 1 0.000000167 -0.000002175 -0.000000889 46 1 -0.000000107 0.000000281 -0.000000195 47 1 0.000000203 -0.000001987 -0.000000605 48 1 -0.000000071 0.000000478 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002875 RMS 0.000000897 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 0.000000027 Search for a local minimum. Step number 285 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 285 DE= -3.68D-11 DEPred=-2.35D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 285 284 283 282 281 280 279 278 277 276 RFO step: Lambda=-8.88395107D-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= 1.33518508D-03 Skip linear search -- no minimum in search direction. 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 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 -0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 -0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 -0.00000 -0.00000 1.91039 A5 2.27437 0.00000 0.00000 0.00000 0.00000 2.27437 A6 1.95691 -0.00000 0.00000 -0.00000 -0.00000 1.95691 A7 1.79345 0.00000 0.00000 0.00000 0.00000 1.79345 A8 1.79177 -0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 -0.00000 0.00000 -0.00000 -0.00000 1.87413 A10 1.90443 -0.00000 0.00000 0.00000 0.00000 1.90443 A11 1.93151 0.00000 0.00000 -0.00000 -0.00000 1.93151 A12 1.91931 0.00000 0.00000 0.00000 0.00000 1.91931 A13 1.90833 -0.00000 0.00000 -0.00000 -0.00000 1.90833 A14 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A15 1.94227 -0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 0.00000 0.00000 0.00000 0.00000 1.97211 A17 1.85453 0.00000 0.00000 0.00000 0.00000 1.85453 A18 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A19 1.89921 0.00000 0.00000 -0.00000 -0.00000 1.89921 A20 1.87172 -0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 0.00000 0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 0.00000 0.00000 0.00000 0.00000 1.87690 A24 1.89632 0.00000 0.00000 -0.00000 -0.00000 1.89632 A25 1.94563 0.00000 0.00000 -0.00000 -0.00000 1.94563 A26 1.90543 -0.00000 0.00000 -0.00000 -0.00000 1.90543 A27 2.14799 -0.00000 0.00000 0.00000 0.00000 2.14799 A28 2.10610 0.00000 0.00000 -0.00000 -0.00000 2.10610 A29 2.02909 0.00000 0.00000 -0.00000 -0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 -0.00000 0.00000 -0.00000 -0.00000 1.93093 A32 1.91991 -0.00000 0.00000 -0.00000 -0.00000 1.91991 A33 1.89927 0.00000 0.00000 0.00000 0.00000 1.89927 A34 1.89639 0.00000 0.00000 0.00000 0.00000 1.89639 A35 1.89053 0.00000 0.00000 0.00000 0.00000 1.89053 A36 1.98159 -0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A38 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A39 2.08306 0.00000 0.00000 0.00000 0.00000 2.08306 A40 2.04180 0.00000 0.00000 -0.00000 -0.00000 2.04180 A41 2.15832 -0.00000 0.00000 0.00000 0.00000 2.15832 A42 2.13449 -0.00000 0.00000 0.00000 0.00000 2.13449 A43 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07766 -0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 0.00000 0.00000 -0.00000 -0.00000 2.20547 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11041 -0.00000 0.00000 0.00000 0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 A52 2.12108 -0.00000 0.00000 0.00000 0.00000 2.12108 A53 2.09560 -0.00000 0.00000 -0.00000 -0.00000 2.09560 A54 1.92709 -0.00000 0.00000 0.00000 0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 -0.00000 0.00000 -0.00000 -0.00000 2.21190 A57 1.92297 0.00000 0.00000 0.00000 0.00000 1.92297 A58 2.10571 -0.00000 0.00000 0.00000 0.00000 2.10571 A59 2.25449 -0.00000 0.00000 -0.00000 -0.00000 2.25449 A60 2.06900 -0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A63 2.12519 0.00000 0.00000 -0.00000 -0.00000 2.12519 A64 2.08611 -0.00000 0.00000 0.00000 0.00000 2.08611 A65 2.07189 -0.00000 0.00000 0.00000 0.00000 2.07189 A66 2.00203 -0.00000 0.00000 -0.00000 -0.00000 2.00203 A67 2.12300 0.00000 0.00000 0.00000 0.00000 2.12300 A68 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 -0.00000 0.00000 -0.00000 -0.00000 2.10989 A70 2.10173 -0.00000 0.00000 -0.00000 -0.00000 2.10173 A71 2.07155 0.00000 0.00000 0.00000 0.00000 2.07155 A72 2.11072 0.00000 0.00000 -0.00000 -0.00000 2.11072 A73 2.07413 -0.00000 0.00000 0.00000 0.00000 2.07413 A74 2.09833 -0.00000 0.00000 -0.00000 -0.00000 2.09833 A75 2.09136 0.00000 0.00000 -0.00000 -0.00000 2.09136 A76 2.09851 -0.00000 0.00000 0.00000 0.00000 2.09851 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A79 2.09964 -0.00000 0.00000 0.00000 0.00000 2.09964 A80 2.09305 0.00000 0.00000 -0.00000 -0.00000 2.09305 A81 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A82 2.09502 0.00000 0.00000 -0.00000 -0.00000 2.09502 A83 2.09616 -0.00000 0.00000 -0.00000 -0.00000 2.09616 A84 3.14178 0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00700 -0.00000 0.00000 -0.00000 -0.00000 0.00700 D2 3.12068 -0.00000 0.00000 -0.00000 -0.00000 3.12068 D3 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D4 3.13417 0.00000 0.00000 -0.00000 -0.00000 3.13416 D5 -2.80321 -0.00000 0.00000 0.00000 0.00000 -2.80321 D6 -0.72353 0.00000 0.00000 0.00000 0.00000 -0.72353 D7 1.39832 0.00000 0.00000 0.00000 0.00000 1.39832 D8 3.11056 -0.00000 0.00000 0.00000 0.00000 3.11056 D9 -0.00062 -0.00000 0.00000 0.00000 0.00000 -0.00062 D10 -0.98617 0.00000 0.00000 -0.00000 -0.00000 -0.98617 D11 1.10084 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-0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.229388D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595307 2.560100 2 9 0 -3.572668 -1.272250 1.666719 3 9 0 -6.950208 -1.307324 -1.571066 4 8 0 -0.926174 0.488281 -1.189495 5 7 0 -2.337240 2.045235 0.855955 6 7 0 1.552296 -0.731094 0.280558 7 7 0 -2.056178 2.825214 -0.211360 8 7 0 -3.813779 3.660745 0.926639 9 7 0 8.536330 1.812226 -1.368953 10 6 0 -1.598768 -0.113592 -0.111401 11 6 0 -0.842051 -1.436833 0.230536 12 6 0 -1.565810 0.843145 1.104091 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675954 -2.318604 -1.010134 15 6 0 0.497081 -1.198522 0.876671 16 6 0 -3.964459 -0.998944 0.401765 17 6 0 -3.519976 -0.193057 -1.784362 18 6 0 2.634596 -0.650797 1.128937 19 6 0 -5.275869 -1.299029 0.071129 20 6 0 -4.827798 -0.476999 -2.166569 21 6 0 -3.386770 2.555519 1.518530 22 6 0 2.388950 -1.078354 2.411135 23 6 0 -5.685241 -1.026164 -1.225821 24 6 0 3.909275 -0.131162 0.612462 25 6 0 -2.971893 3.777371 -0.126813 26 6 0 5.071616 -0.109716 1.399181 27 6 0 3.974861 0.359459 -0.700554 28 6 0 6.261755 0.388684 0.895829 29 6 0 5.160098 0.859928 -1.215731 30 6 0 6.313195 0.878183 -0.418284 31 6 0 7.538589 1.392828 -0.942203 32 1 0 -1.464042 -1.965962 0.958905 33 1 0 -0.528801 1.131600 1.293851 34 1 0 -1.974403 0.369043 1.996208 35 1 0 -0.042108 -1.822175 -1.746414 36 1 0 -1.646870 -2.529401 -1.465633 37 1 0 -0.212391 -3.269225 -0.733903 38 1 0 -1.187104 1.430077 -1.201687 39 1 0 -2.826933 0.228598 -2.503492 40 1 0 -5.949626 -1.729861 0.802069 41 1 0 -5.179905 -0.279709 -3.172796 42 1 0 -3.793316 2.101924 2.411734 43 1 0 3.058312 -1.114287 3.258709 44 1 0 -3.024261 4.579913 -0.849861 45 1 0 5.054350 -0.489732 2.415193 46 1 0 3.078592 0.343238 -1.310224 47 1 0 7.153847 0.399473 1.512837 48 1 0 5.198787 1.238046 -2.231841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610431 4.273331 6.297522 0.000000 5 N 5.076687 3.631711 6.197544 2.932419 0.000000 6 N 2.562273 5.336623 8.720844 3.129016 4.813270 7 N 5.930687 4.755643 6.548145 2.773971 1.351490 8 N 7.158667 4.994025 6.384154 4.783390 2.189758 9 N 9.352237 12.859126 15.798901 9.556359 11.101307 10 C 3.861748 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673157 2.969668 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916886 4.080606 6.379936 2.823718 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481545 17 C 6.260155 3.616268 3.612973 2.746980 3.657881 18 C 2.537916 6.261434 9.979455 4.399058 5.662355 19 C 6.538940 2.333992 2.345268 4.868624 4.520575 20 C 7.406454 4.111189 2.355565 4.136316 4.658347 21 C 5.961514 3.835145 6.096331 4.202547 1.341979 22 C 1.712090 6.011044 10.155305 5.138961 5.874713 23 C 7.499630 3.590307 1.341039 4.994355 4.997639 24 C 3.978994 7.641532 11.139098 5.197338 6.619285 25 C 7.073821 5.392250 6.615662 4.016513 2.090195 26 C 4.702538 8.726208 12.441096 6.559902 7.734988 27 C 4.976473 8.076612 11.085716 4.927048 6.716188 28 C 6.077493 10.003442 13.546881 7.484973 8.757195 29 C 6.293999 9.440122 12.307833 6.097664 7.868094 30 C 6.766618 10.329661 13.491597 7.290764 8.821321 31 C 8.191202 11.720459 14.751662 8.516546 10.059374 32 H 2.768307 2.329923 6.077217 3.305788 4.106430 33 H 3.272562 3.896493 7.442484 2.595915 2.072904 34 H 3.416608 2.314489 6.347777 3.355846 2.059477 35 H 4.387103 4.941331 6.929478 2.535732 5.195846 36 H 4.784281 3.885969 5.443343 3.114813 5.176261 37 H 3.821647 4.587195 7.067395 3.851740 5.940212 38 H 5.206646 4.606652 6.390866 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850436 40 H 6.940890 2.570399 2.609880 5.841366 5.225283 41 H 8.361934 5.195118 2.599135 4.755788 5.451325 42 H 5.869996 3.462482 6.119774 4.877827 2.131624 43 H 2.446471 6.821238 11.114606 6.183111 6.698342 44 H 8.006805 6.393883 7.112859 4.610724 3.131517 45 H 4.433281 8.694711 12.675493 7.051025 7.968242 46 H 4.908832 7.463997 10.167066 4.009210 6.076213 47 H 6.775795 10.857094 14.537813 8.520401 9.655090 48 H 7.117698 9.921632 12.430351 6.258097 8.183993 6 7 8 9 10 6 N 0.000000 7 N 5.090225 0.000000 8 N 6.964225 2.254399 0.000000 9 N 7.613547 10.703616 12.696927 0.000000 10 C 3.234832 2.975870 4.497713 10.392806 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588735 2.428883 3.608840 10.445491 1.547209 13 C 4.674938 3.425754 4.407559 11.835109 1.535057 14 C 3.025091 5.385343 7.024930 10.102410 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524583 4.317597 4.691577 12.934753 2.577534 17 C 5.502847 3.704997 4.720979 12.228992 2.548756 18 C 1.377523 5.990193 7.759630 6.865595 4.443917 19 C 6.854943 5.239809 5.241084 14.231324 3.867771 20 C 6.838026 4.733850 5.264703 13.582218 3.844791 21 C 6.060426 2.199029 1.324461 12.290254 3.602469 22 C 2.315154 6.471050 7.945856 7.773982 4.816207 23 C 7.398526 5.388167 5.486581 14.502759 4.332896 24 C 2.454675 6.708612 8.609462 5.395591 5.555431 25 C 6.400038 1.323738 1.353564 11.740694 4.126173 26 C 3.744735 7.874840 9.663845 4.833288 6.839290 27 C 2.832086 6.533965 8.614474 4.833662 5.624608 28 C 4.879699 8.737881 10.593570 3.511325 7.940693 29 C 4.217400 7.546241 9.641825 3.511309 6.917337 30 C 5.073885 8.595356 10.588063 2.592014 7.979783 31 C 6.468531 9.728588 11.726563 1.163399 9.297893 32 H 3.329167 4.967446 6.097715 10.940798 2.143590 33 H 2.971086 2.732558 4.162031 9.472611 2.161034 34 H 4.073249 3.303456 3.919513 11.130256 2.194551 35 H 2.800214 5.292551 7.171689 9.324212 2.831203 36 H 4.064204 5.514766 6.981144 11.070529 2.769908 37 H 3.253515 6.388646 7.984477 10.137285 3.502509 38 H 3.791045 1.918970 4.050318 9.732378 1.934193 39 H 5.277271 3.548288 4.951696 11.529042 2.710643 40 H 7.586062 6.077392 5.799654 15.069925 4.730404 41 H 7.579705 5.307384 5.847978 13.991609 4.714263 42 H 6.414317 3.228223 2.153102 12.899523 4.011330 43 H 3.359212 7.329329 8.687066 7.745218 5.835017 44 H 7.101374 2.103291 2.150387 11.898605 4.960478 45 H 4.108443 8.273286 9.903836 5.634089 7.126650 46 H 2.452418 5.808061 7.969579 5.652280 4.850110 47 H 5.845860 9.678928 11.457240 3.494545 8.916819 48 H 4.846293 7.696490 9.852503 3.494774 7.247754 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505841 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814345 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279831 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123703 5.439586 22 C 3.914446 4.587009 6.197632 4.757829 2.438891 23 C 5.074063 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582788 7.052455 5.333108 3.584987 25 C 5.643744 3.478775 4.235296 6.573621 6.148192 26 C 6.172392 6.711962 8.344807 6.612000 4.731267 27 C 5.224580 5.847199 7.072567 5.375681 4.124306 28 C 7.364726 7.843512 9.450384 7.687257 5.979219 29 C 6.587305 7.114751 8.343133 6.648672 5.509908 30 C 7.548364 8.024809 9.455166 7.708303 6.310055 31 C 8.922859 9.347703 10.754835 9.014325 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133505 35 H 2.167194 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750411 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931636 6.400640 5.626443 43 H 4.948404 5.464103 7.199070 5.798116 3.498729 44 H 6.490804 4.461888 5.034050 7.289017 6.983628 45 H 6.359030 6.879103 8.609563 6.921996 4.861907 46 H 4.573186 5.258259 6.231627 4.612166 3.718028 47 H 8.303656 8.740500 10.432166 8.663667 6.875379 48 H 7.050532 7.552758 8.594973 6.975308 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299013 6.832942 4.530034 4.985247 22 C 6.664059 7.300778 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274903 9.174915 25 C 4.906910 4.337299 7.253847 5.578290 5.069976 26 C 9.134343 9.162824 2.510949 10.499935 10.528431 27 C 8.129771 7.592925 2.482733 9.429851 8.963017 28 C 10.331751 10.158943 3.780362 11.689537 11.537152 29 C 9.451414 8.762180 3.762700 10.734361 10.121736 30 C 10.479802 9.985238 4.273612 11.801956 11.358466 31 C 11.825690 11.203398 5.702207 13.133289 12.566736 32 H 2.738177 3.859478 4.307831 3.970260 4.827054 33 H 4.139902 4.491909 3.634724 5.471532 5.748346 34 H 2.893779 4.122798 4.799491 4.169900 5.117261 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347139 4.128570 3.849931 37 H 4.530114 4.637499 4.293213 5.492592 5.581312 38 H 4.023046 2.901098 4.936318 5.077999 4.221681 39 H 3.352811 1.084089 6.617869 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699276 4.790499 7.109227 4.386670 5.355545 43 H 7.582530 8.339971 2.220425 8.924874 9.593254 44 H 5.794323 4.888790 7.956044 6.362383 5.528004 45 H 9.254843 9.552139 2.745106 10.623701 10.892638 46 H 7.371359 6.637283 2.671094 8.625671 7.994819 47 H 11.260852 11.187186 4.655543 12.627798 12.564476 48 H 9.793114 8.846758 4.630079 11.020837 10.172416 21 22 23 24 25 21 C 0.000000 22 C 6.881912 0.000000 23 C 5.063881 8.855661 0.000000 24 C 7.827610 2.538461 9.809946 0.000000 25 C 2.090980 7.665369 5.625302 7.948184 0.000000 26 C 8.869160 3.026385 11.110377 1.403718 9.062898 27 C 7.996288 3.776907 9.773097 1.403218 7.763291 28 C 9.908428 4.409872 12.216133 2.425840 9.888844 29 C 9.132368 4.958865 11.008125 2.426748 8.707840 30 C 10.032647 5.218557 12.175431 2.803577 9.731552 31 C 11.259241 6.623473 13.446250 4.232192 10.808382 32 H 4.945083 4.212170 4.845076 5.688502 6.036412 33 H 3.200939 3.826943 6.131360 4.664266 3.871316 34 H 2.646437 4.615840 5.108658 6.064868 4.137499 35 H 6.403970 4.873246 5.722727 4.902779 6.523930 36 H 6.147267 5.781238 4.315747 6.398497 6.582059 37 H 7.005553 4.632295 5.935099 5.352407 7.591964 38 H 3.674878 5.668586 5.125128 5.630424 3.138569 39 H 4.680239 7.284718 3.372950 7.430686 4.273570 40 H 5.044406 8.517359 2.162736 9.989480 6.329243 41 H 5.767356 9.439581 2.145524 9.847001 5.532922 42 H 1.081130 6.952308 5.157142 8.219122 3.150568 43 H 7.618056 1.080610 9.826927 2.948439 8.470741 44 H 3.136696 8.482507 6.216933 8.509203 1.081487 45 H 9.018318 2.729624 11.352690 2.165551 9.438778 46 H 7.395738 4.042899 8.870578 2.147512 7.057060 47 H 10.758865 5.069039 13.205108 3.408739 10.799503 48 H 9.461120 5.900688 11.162473 3.409931 8.811318 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522893 8.394714 33 H 5.737301 4.985662 6.842660 6.223775 7.057516 34 H 7.087456 6.531950 8.309364 7.839555 8.647154 35 H 6.243193 4.689285 7.183873 5.876925 7.031766 36 H 7.694159 6.366688 8.754317 7.608207 8.721880 37 H 6.515618 5.540897 7.612548 6.793062 7.738467 38 H 6.950327 5.295587 7.808302 6.372773 7.561269 39 H 8.816597 7.037906 9.704910 8.114775 9.397446 40 H 11.155679 10.252735 12.394146 11.584666 12.596346 41 H 11.226110 9.504223 12.161910 10.585109 11.875159 42 H 9.192586 8.547930 10.312013 9.739850 10.566367 43 H 2.918972 4.322933 4.254899 5.323123 5.299478 44 H 9.622579 8.174487 10.336533 8.997548 10.053713 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375617 3.252961 0.000000 34 H 10.008967 2.605516 1.778923 0.000000 35 H 8.273449 3.059628 4.266717 4.747886 0.000000 36 H 10.001525 2.495852 4.718873 4.526875 1.776026 37 H 9.047420 2.476030 4.855838 4.878031 1.774296 38 H 8.729630 4.034592 2.598107 3.460081 3.490686 39 H 10.546900 4.319926 4.529530 4.581903 3.540352 40 H 13.954412 4.494530 6.149403 4.651211 6.434443 41 H 13.020484 5.807068 6.601174 6.116757 5.550741 42 H 11.839079 4.907537 3.584446 2.546366 6.838151 43 H 6.633714 5.144525 4.666054 5.396518 5.930006 44 H 11.033577 6.968098 4.765887 5.189772 7.119254 45 H 4.581221 6.840283 5.920954 7.093407 6.713290 46 H 4.596591 5.578250 4.518407 6.038702 3.823355 47 H 2.676191 8.953779 7.720560 9.141091 8.206108 48 H 2.676153 8.052318 6.726596 8.371751 6.088315 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822067 0.000000 39 H 3.174312 4.711905 2.413978 0.000000 40 H 4.929042 6.135529 6.056555 4.951112 0.000000 41 H 4.523036 6.289801 4.769811 2.498563 4.300578 42 H 6.410178 7.181038 4.505611 5.348149 4.682229 43 H 6.816208 5.593050 6.662768 8.345203 9.357188 44 H 7.267649 8.338407 3.663385 4.659117 7.148418 45 H 8.007959 6.736539 7.464800 9.317945 11.190513 46 H 5.532287 4.920630 4.403313 6.025966 9.500960 47 H 9.741777 8.530455 8.831889 10.759930 13.294370 48 H 7.851353 7.200011 6.471298 8.093514 11.928965 41 42 43 44 45 41 H 0.000000 42 H 6.227502 0.000000 43 H 10.484703 7.616180 0.000000 44 H 5.801617 4.167719 9.289884 0.000000 45 H 11.662320 9.219430 2.255161 10.080964 0.000000 46 H 8.488817 8.010560 4.795824 7.443532 4.298394 47 H 13.211279 11.115159 4.702440 11.253991 2.452106 48 H 10.531203 10.157116 6.345174 8.983121 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743426 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711565726 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 350 253. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1643 1448. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001609 -0.000001105 2 9 -0.000000018 -0.000000386 -0.000000417 3 9 -0.000000402 0.000001975 -0.000000070 4 8 -0.000000081 0.000000858 0.000000338 5 7 0.000000228 -0.000000097 0.000001401 6 7 -0.000000210 -0.000000470 -0.000000624 7 7 0.000000619 0.000000557 0.000001630 8 7 0.000000770 -0.000000043 0.000002641 9 7 0.000000092 -0.000000563 0.000000066 10 6 -0.000000090 0.000000318 0.000000027 11 6 -0.000000189 0.000000005 -0.000000740 12 6 0.000000299 -0.000000518 0.000000527 13 6 -0.000000151 0.000000773 0.000000034 14 6 -0.000000471 0.000000689 -0.000001304 15 6 -0.000000045 -0.000000547 -0.000000833 16 6 -0.000000113 0.000000407 -0.000000231 17 6 -0.000000209 0.000001571 0.000000240 18 6 -0.000000024 -0.000001043 -0.000000837 19 6 -0.000000200 0.000000778 -0.000000234 20 6 -0.000000324 0.000001992 0.000000152 21 6 0.000000380 -0.000000235 0.000001774 22 6 0.000000065 -0.000001742 -0.000000832 23 6 -0.000000322 0.000001567 -0.000000023 24 6 0.000000092 -0.000000935 -0.000000544 25 6 0.000000445 0.000000403 0.000002336 26 6 0.000000116 -0.000001585 -0.000000667 27 6 -0.000000045 -0.000000217 -0.000000303 28 6 0.000000118 -0.000001477 -0.000000504 29 6 -0.000000005 -0.000000124 -0.000000129 30 6 0.000000074 -0.000000745 -0.000000242 31 6 0.000000131 -0.000000611 -0.000000084 32 1 -0.000000212 -0.000000318 -0.000001033 33 1 0.000000299 -0.000000638 0.000000635 34 1 0.000000241 -0.000000828 0.000000355 35 1 -0.000000503 0.000000991 -0.000001082 36 1 -0.000000556 0.000001085 -0.000001336 37 1 -0.000000611 0.000000455 -0.000001913 38 1 0.000000077 0.000000878 0.000000893 39 1 -0.000000254 0.000001871 0.000000364 40 1 -0.000000198 0.000000467 -0.000000417 41 1 -0.000000404 0.000002617 0.000000321 42 1 0.000000600 -0.000000760 0.000001473 43 1 0.000000191 -0.000002330 -0.000000987 44 1 0.000000616 0.000000954 0.000002869 45 1 0.000000156 -0.000002141 -0.000000877 46 1 -0.000000104 0.000000255 -0.000000198 47 1 0.000000211 -0.000001961 -0.000000593 48 1 -0.000000064 0.000000455 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002869 RMS 0.000000896 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 0.000000035 Search for a local minimum. Step number 286 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 286 DE= -1.23D-11 DEPred=-5.23D-12 R= 2.35D+00 Trust test= 2.35D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 286 285 284 283 282 281 280 279 278 277 RFO step: Lambda=-1.90512934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 -0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 -0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -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 0.000216 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.028802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763581 -1.595302 2.560095 2 9 0 -3.572667 -1.272260 1.666711 3 9 0 -6.950206 -1.307318 -1.571075 4 8 0 -0.926175 0.488294 -1.189489 5 7 0 -2.337246 2.045229 0.855971 6 7 0 1.552298 -0.731095 0.280553 7 7 0 -2.056189 2.825216 -0.211341 8 7 0 -3.813788 3.660736 0.926670 9 7 0 8.536339 1.812203 -1.368961 10 6 0 -1.598768 -0.113588 -0.111401 11 6 0 -0.842049 -1.436831 0.230528 12 6 0 -1.565812 0.843141 1.104098 13 6 0 -3.049142 -0.441382 -0.492668 14 6 0 -0.675952 -2.318593 -1.010147 15 6 0 0.497082 -1.198521 0.876665 16 6 0 -3.964459 -0.998946 0.401759 17 6 0 -3.519976 -0.193045 -1.784363 18 6 0 2.634597 -0.650795 1.128933 19 6 0 -5.275868 -1.299031 0.071121 20 6 0 -4.827798 -0.476986 -2.166572 21 6 0 -3.386775 2.555508 1.518552 22 6 0 2.388948 -1.078348 2.411132 23 6 0 -5.685240 -1.026158 -1.225827 24 6 0 3.909277 -0.131163 0.612459 25 6 0 -2.971907 3.777369 -0.126786 26 6 0 5.071602 -0.109660 1.399199 27 6 0 3.974880 0.359398 -0.700578 28 6 0 6.261743 0.388734 0.895847 29 6 0 5.160119 0.859861 -1.215756 30 6 0 6.313201 0.878171 -0.418289 31 6 0 7.538597 1.392810 -0.942209 32 1 0 -1.464040 -1.965965 0.958894 33 1 0 -0.528804 1.131598 1.293859 34 1 0 -1.974404 0.369032 1.996212 35 1 0 -0.042106 -1.822159 -1.746424 36 1 0 -1.646867 -2.529389 -1.465649 37 1 0 -0.212387 -3.269216 -0.733923 38 1 0 -1.187108 1.430089 -1.201675 39 1 0 -2.826934 0.228616 -2.503490 40 1 0 -5.949624 -1.729869 0.802058 41 1 0 -5.179904 -0.279690 -3.172798 42 1 0 -3.793317 2.101907 2.411755 43 1 0 3.058309 -1.114283 3.258707 44 1 0 -3.024279 4.579915 -0.849829 45 1 0 5.054322 -0.489624 2.415231 46 1 0 3.078623 0.343135 -1.310264 47 1 0 7.153824 0.399568 1.512871 48 1 0 5.198822 1.237932 -2.231883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439092 0.000000 3 F 8.755113 4.678916 0.000000 4 O 4.610426 4.273330 6.297522 0.000000 5 N 5.076676 3.631708 6.197542 2.932419 0.000000 6 N 2.562273 5.336625 8.720845 3.129019 4.813277 7 N 5.930678 4.755638 6.548138 2.773971 1.351490 8 N 7.158654 4.994022 6.384152 4.783391 2.189757 9 N 9.352238 12.859131 15.798904 9.556365 11.101328 10 C 3.861743 2.898358 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369626 2.393665 3.840773 12 C 3.673146 2.969667 6.385352 2.407404 1.449722 13 C 5.018740 2.372205 4.138974 2.420093 2.916995 14 C 3.916891 4.080606 6.379937 2.823719 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307640 16 C 5.231483 1.352149 3.591915 3.738331 3.481542 17 C 6.260152 3.616268 3.612973 2.746981 3.657880 18 C 2.537916 6.261434 9.979455 4.399057 5.662356 19 C 6.538938 2.333992 2.345268 4.868624 4.520571 20 C 7.406452 4.111189 2.355565 4.136317 4.658345 21 C 5.961500 3.835142 6.096332 4.202549 1.341979 22 C 1.712090 6.011041 10.155304 5.138957 5.874706 23 C 7.499628 3.590308 1.341039 4.994356 4.997636 24 C 3.978994 7.641534 11.139099 5.197339 6.619292 25 C 7.073810 5.392244 6.615654 4.016513 2.090194 26 C 4.702538 8.726202 12.441093 6.559892 7.734965 27 C 4.976474 8.076623 11.085722 4.927067 6.716235 28 C 6.077493 10.003438 13.546878 7.484965 8.757179 29 C 6.293999 9.440133 12.307839 6.097682 7.868140 30 C 6.766618 10.329664 13.491599 7.290769 8.821337 31 C 8.191202 11.720463 14.751664 8.516552 10.059393 32 H 2.768308 2.329923 6.077218 3.305788 4.106429 33 H 3.272552 3.896493 7.442483 2.595913 2.072904 34 H 3.416597 2.314488 6.347778 3.355846 2.059476 35 H 4.387106 4.941330 6.929478 2.535734 5.195847 36 H 4.784285 3.885969 5.443343 3.114814 5.176260 37 H 3.821656 4.587195 7.067395 3.851741 5.940212 38 H 5.206639 4.606650 6.390865 0.977350 2.436210 39 H 6.469804 4.494366 4.497763 2.325277 3.850435 40 H 6.940888 2.570400 2.609880 5.841366 5.225280 41 H 8.361932 5.195118 2.599135 4.755789 5.451324 42 H 5.869981 3.462482 6.119778 4.877829 2.131624 43 H 2.446470 6.821235 11.114604 6.183107 6.698334 44 H 8.006796 6.393877 7.112848 4.610724 3.131517 45 H 4.433280 8.694697 12.675487 7.051006 7.968191 46 H 4.908833 7.464016 10.167076 4.009247 6.076293 47 H 6.775794 10.857084 14.537807 8.520387 9.655057 48 H 7.117699 9.921649 12.430360 6.258125 8.184063 6 7 8 9 10 6 N 0.000000 7 N 5.090235 0.000000 8 N 6.964232 2.254399 0.000000 9 N 7.613546 10.703642 12.696954 0.000000 10 C 3.234836 2.975869 4.497714 10.392812 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562213 12 C 3.588740 2.428883 3.608839 10.445505 1.547208 13 C 4.674940 3.425750 4.407559 11.835114 1.535057 14 C 3.025087 5.385343 7.024931 10.102402 2.553700 15 C 1.298968 4.888089 6.496036 8.873385 2.558503 16 C 5.524585 4.317592 4.691575 12.934758 2.577534 17 C 5.502849 3.704992 4.720980 12.228995 2.548756 18 C 1.377523 5.990197 7.759631 6.865595 4.443917 19 C 6.854944 5.239802 5.241081 14.231327 3.867771 20 C 6.838027 4.733844 5.264703 13.582221 3.844791 21 C 6.060433 2.199030 1.324460 12.290276 3.602470 22 C 2.315154 6.471045 7.945847 7.773983 4.816203 23 C 7.398527 5.388161 5.486579 14.502762 4.332895 24 C 2.454675 6.708622 8.609469 5.395591 5.555433 25 C 6.400047 1.323738 1.353564 11.740724 4.126172 26 C 3.744737 7.874817 9.663816 4.833288 6.839281 27 C 2.832084 6.534020 8.614530 4.833662 5.624625 28 C 4.879701 8.737867 10.593549 3.511325 7.940687 29 C 4.217399 7.546295 9.641882 3.511309 6.917352 30 C 5.073885 8.595377 10.588082 2.592014 7.979788 31 C 6.468531 9.728611 11.726587 1.163399 9.297899 32 H 3.329166 4.967444 6.097714 10.940797 2.143590 33 H 2.971094 2.732559 4.162030 9.472627 2.161034 34 H 4.073254 3.303456 3.919512 11.130268 2.194551 35 H 2.800211 5.292552 7.171692 9.324204 2.831204 36 H 4.064201 5.514764 6.981145 11.070521 2.769908 37 H 3.253510 6.388646 7.984478 10.137273 3.502509 38 H 3.791050 1.918969 4.050319 9.732391 1.934193 39 H 5.277273 3.548284 4.951699 11.529045 2.710643 40 H 7.586063 6.077385 5.799650 15.069928 4.730403 41 H 7.579706 5.307378 5.847979 13.991611 4.714263 42 H 6.414322 3.228223 2.153102 12.899542 4.011331 43 H 3.359212 7.329323 8.687055 7.745221 5.835014 44 H 7.101384 2.103291 2.150387 11.898639 4.960477 45 H 4.108447 8.273235 9.903772 5.634089 7.126632 46 H 2.452414 5.808154 7.969672 5.652280 4.850140 47 H 5.845861 9.678896 11.457197 3.494545 8.916807 48 H 4.846291 7.696574 9.852592 3.494774 7.247778 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526894 2.529808 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876086 2.488097 0.000000 16 C 3.157610 3.104846 1.395952 3.814345 4.491181 17 C 3.574645 3.638082 1.397080 3.633985 4.922277 18 C 3.675874 4.458239 5.914249 4.279831 2.220949 19 C 4.438823 4.406864 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686861 6.175455 21 C 4.906465 2.533748 3.624962 6.123703 5.439586 22 C 3.914446 4.587002 6.197629 4.757833 2.438891 23 C 5.074064 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582793 7.052456 5.333106 3.584987 25 C 5.643744 3.478775 4.235292 6.573621 6.148193 26 C 6.172394 6.711943 8.344801 6.612013 4.731268 27 C 5.224577 5.847233 7.072579 5.375659 4.124305 28 C 7.364727 7.843499 9.450379 7.687265 5.979220 29 C 6.587302 7.114784 8.343145 6.648651 5.509907 30 C 7.548364 8.024820 9.455169 7.708297 6.310055 31 C 8.922858 9.347715 10.754839 9.014318 7.720507 32 H 1.094245 2.814696 2.635135 2.150012 2.107541 33 H 2.797431 1.092979 3.466706 4.151375 2.579912 34 H 2.767852 1.089768 2.829550 4.236449 3.133504 35 H 2.167193 4.189389 3.538463 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717557 38 H 3.223275 2.409256 2.733545 3.788216 3.750411 39 H 3.766741 3.870757 2.131121 3.653091 4.950883 40 H 5.147800 5.092093 3.427727 5.607344 6.468996 41 H 5.633701 5.710888 3.427738 5.396274 7.033532 42 H 5.098078 2.873367 3.931639 6.400641 5.626442 43 H 4.948404 5.464096 7.199068 5.798119 3.498729 44 H 6.490803 4.461888 5.034045 7.289016 6.983630 45 H 6.359035 6.879064 8.609550 6.922022 4.861910 46 H 4.573181 5.258320 6.231648 4.612125 3.718026 47 H 8.303658 8.740475 10.432157 8.663683 6.875381 48 H 7.050528 7.552808 8.594991 6.975276 6.140499 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759370 1.391799 8.159528 2.425654 0.000000 21 C 3.770290 4.299015 6.832942 4.530033 4.985249 22 C 6.664057 7.300776 1.373746 8.017091 8.567288 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924213 7.806560 1.470228 9.274904 9.174915 25 C 4.906904 4.337295 7.253850 5.578283 5.069970 26 C 9.134337 9.162818 2.510949 10.499930 10.528427 27 C 8.129782 7.592935 2.482733 9.429859 8.963025 28 C 10.331747 10.158938 3.780363 11.689534 11.537149 29 C 9.451425 8.762190 3.762700 10.734369 10.121743 30 C 10.479806 9.985241 4.273612 11.801959 11.358468 31 C 11.825694 11.203401 5.702207 13.133292 12.566738 32 H 2.738178 3.859479 4.307831 3.970261 4.827055 33 H 4.139901 4.491908 3.634725 5.471532 5.748345 34 H 2.893780 4.122799 4.799490 4.169900 5.117262 35 H 4.547221 3.840708 4.099331 5.565016 4.988874 36 H 3.346744 3.011415 5.347139 4.128570 3.849932 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023044 2.901097 4.936319 5.077998 4.221680 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699279 4.790503 7.109225 4.386673 5.355550 43 H 7.582527 8.339968 2.220425 8.924872 9.593252 44 H 5.794317 4.888784 7.956048 6.362375 5.527996 45 H 9.254831 9.552128 2.745106 10.623692 10.892630 46 H 7.371377 6.637301 2.671093 8.625685 7.994832 47 H 11.260844 11.187178 4.655543 12.627791 12.564470 48 H 9.793130 8.846774 4.630079 11.020850 10.172428 21 22 23 24 25 21 C 0.000000 22 C 6.881902 0.000000 23 C 5.063881 8.855660 0.000000 24 C 7.827616 2.538461 9.809947 0.000000 25 C 2.090980 7.665362 5.625295 7.948194 0.000000 26 C 8.869132 3.026384 11.110373 1.403718 9.062873 27 C 7.996337 3.776908 9.773105 1.403218 7.763351 28 C 9.908409 4.409871 12.216130 2.425840 9.888828 29 C 9.132417 4.958867 11.008132 2.426748 8.707901 30 C 10.032663 5.218558 12.175433 2.803578 9.731575 31 C 11.259261 6.623474 13.446253 4.232192 10.808410 32 H 4.945083 4.212170 4.845077 5.688501 6.036410 33 H 3.200938 3.826935 6.131359 4.664272 3.871316 34 H 2.646437 4.615832 5.108659 6.064872 4.137499 35 H 6.403971 4.873249 5.722727 4.902777 6.523931 36 H 6.147268 5.781241 4.315747 6.398495 6.582057 37 H 7.005554 4.632301 5.935099 5.352404 7.591964 38 H 3.674879 5.668581 5.125127 5.630429 3.138569 39 H 4.680242 7.284716 3.372950 7.430687 4.273568 40 H 5.044404 8.517358 2.162736 9.989481 6.329235 41 H 5.767359 9.439579 2.145524 9.847002 5.532917 42 H 1.081130 6.952296 5.157147 8.219125 3.150568 43 H 7.618045 1.080610 9.826925 2.948440 8.470733 44 H 3.136696 8.482502 6.216924 8.509215 1.081487 45 H 9.018258 2.729622 11.352681 2.165551 9.438720 46 H 7.395820 4.042902 8.870591 2.147512 7.057159 47 H 10.758825 5.069038 13.205102 3.408739 10.799465 48 H 9.461196 5.900690 11.162484 3.409931 8.811412 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790304 1.385879 2.427839 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808403 6.143534 8.076900 7.522890 8.394713 33 H 5.737279 4.985704 6.842645 6.223813 7.057528 34 H 7.087438 6.531979 8.309351 7.839584 8.647163 35 H 6.243205 4.689260 7.183882 5.876902 7.031760 36 H 7.694171 6.366668 8.754325 7.608187 8.721874 37 H 6.515638 5.540863 7.612563 6.793030 7.738458 38 H 6.950312 5.295621 7.808291 6.372805 7.561279 39 H 8.816591 7.037917 9.704905 8.114785 9.397449 40 H 11.155675 10.252743 12.394143 11.584674 12.596348 41 H 11.226106 9.504230 12.161906 10.585115 11.875160 42 H 9.192556 8.547973 10.311992 9.739894 10.566380 43 H 2.918970 4.322936 4.254899 5.323126 5.299481 44 H 9.622553 8.174550 10.336517 8.997615 10.053739 45 H 1.084893 3.405041 2.130236 3.875096 3.388875 46 H 3.393844 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159882 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795051 0.000000 33 H 8.375631 3.252962 0.000000 34 H 10.008977 2.605515 1.778923 0.000000 35 H 8.273442 3.059628 4.266717 4.747886 0.000000 36 H 10.001518 2.495852 4.718873 4.526875 1.776025 37 H 9.047409 2.476030 4.855839 4.878030 1.774296 38 H 8.729642 4.034592 2.598106 3.460081 3.490688 39 H 10.546903 4.319927 4.529529 4.581903 3.540353 40 H 13.954415 4.494530 6.149402 4.651210 6.434443 41 H 13.020486 5.807069 6.601174 6.116758 5.550741 42 H 11.839095 4.907537 3.584444 2.546366 6.838153 43 H 6.633716 5.144526 4.666046 5.396510 5.930008 44 H 11.033609 6.968097 4.765888 5.189771 7.119255 45 H 4.581220 6.840289 5.920907 7.093368 6.713315 46 H 4.596591 5.578244 4.518480 6.038753 3.823308 47 H 2.676191 8.953782 7.720531 9.141066 8.206124 48 H 2.676153 8.052313 6.726653 8.371795 6.088279 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994812 4.822068 0.000000 39 H 3.174313 4.711905 2.413977 0.000000 40 H 4.929042 6.135529 6.056553 4.951112 0.000000 41 H 4.523036 6.289802 4.769810 2.498563 4.300578 42 H 6.410180 7.181038 4.505612 5.348154 4.682231 43 H 6.816211 5.593056 6.662763 8.345201 9.357186 44 H 7.267647 8.338407 3.663386 4.659113 7.148409 45 H 8.007984 6.736581 7.464768 9.317934 11.190504 46 H 5.532250 4.920568 4.403376 6.025986 9.500973 47 H 9.741792 8.530481 8.831867 10.759921 13.294363 48 H 7.851323 7.199961 6.471349 8.093531 11.928977 41 42 43 44 45 41 H 0.000000 42 H 6.227508 0.000000 43 H 10.484701 7.616166 0.000000 44 H 5.801609 4.167719 9.289878 0.000000 45 H 11.662313 9.219369 2.255154 10.080905 0.000000 46 H 8.488829 8.010634 4.795829 7.443636 4.298394 47 H 13.211273 11.115118 4.702439 11.253952 2.452105 48 H 10.531213 10.157184 6.345179 8.983223 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743428 0.0623745 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711028678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3059 376. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 373 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000000 -0.000001544 -0.000001002 2 9 -0.000000061 -0.000000410 -0.000000398 3 9 -0.000000374 0.000001975 -0.000000064 4 8 -0.000000033 0.000000758 0.000000279 5 7 0.000000595 -0.000000223 0.000001372 6 7 -0.000000039 -0.000000344 -0.000000635 7 7 0.000000136 0.000000339 0.000001853 8 7 0.000000546 0.000000128 0.000002151 9 7 0.000000141 -0.000000524 0.000000049 10 6 0.000000022 0.000000279 0.000000053 11 6 -0.000000231 -0.000000011 -0.000000829 12 6 0.000000189 -0.000000280 0.000000657 13 6 -0.000000123 0.000000734 -0.000000006 14 6 -0.000000506 0.000000685 -0.000001322 15 6 -0.000000152 -0.000000582 -0.000000805 16 6 -0.000000156 0.000000363 -0.000000184 17 6 -0.000000274 0.000001556 0.000000149 18 6 0.000000038 -0.000001040 -0.000000632 19 6 -0.000000223 0.000000778 -0.000000244 20 6 -0.000000325 0.000001980 0.000000208 21 6 0.000000676 -0.000000376 0.000001723 22 6 0.000000088 -0.000001762 -0.000001035 23 6 -0.000000294 0.000001598 -0.000000058 24 6 -0.000000039 -0.000000980 -0.000000573 25 6 0.000000650 0.000000753 0.000002548 26 6 0.000000119 -0.000001585 -0.000000670 27 6 -0.000000027 -0.000000218 -0.000000264 28 6 0.000000160 -0.000001494 -0.000000521 29 6 -0.000000029 -0.000000091 -0.000000117 30 6 0.000000070 -0.000000737 -0.000000235 31 6 0.000000072 -0.000000655 -0.000000072 32 1 -0.000000234 -0.000000318 -0.000001031 33 1 0.000000293 -0.000000669 0.000000644 34 1 0.000000264 -0.000000830 0.000000362 35 1 -0.000000468 0.000001014 -0.000001124 36 1 -0.000000579 0.000001100 -0.000001324 37 1 -0.000000596 0.000000453 -0.000001900 38 1 0.000000066 0.000000871 0.000000862 39 1 -0.000000245 0.000001863 0.000000374 40 1 -0.000000203 0.000000466 -0.000000413 41 1 -0.000000398 0.000002612 0.000000340 42 1 0.000000540 -0.000000823 0.000001611 43 1 0.000000138 -0.000002339 -0.000001056 44 1 0.000000592 0.000000940 0.000002882 45 1 0.000000174 -0.000002183 -0.000000889 46 1 -0.000000102 0.000000282 -0.000000196 47 1 0.000000201 -0.000001983 -0.000000607 48 1 -0.000000062 0.000000475 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002882 RMS 0.000000898 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 0.000000038 Search for a local minimum. Step number 287 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 287 DE= 7.55D-11 DEPred=-1.03D-11 R=-7.34D+00 Trust test=-7.34D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52146 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 287 286 285 284 283 282 281 280 279 278 RFO step: Lambda=-2.18932527D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 0.00000 0.00000 0.00000 0.00000 3.30696 R2 3.23538 0.00000 0.00000 0.00000 0.00000 3.23538 R3 2.55519 0.00000 0.00000 0.00000 0.00000 2.55519 R4 2.53420 -0.00000 0.00000 -0.00000 -0.00000 2.53420 R5 2.65701 0.00000 0.00000 0.00000 0.00000 2.65701 R6 1.84692 0.00000 0.00000 -0.00000 -0.00000 1.84692 R7 2.55395 -0.00000 0.00000 -0.00000 -0.00000 2.55395 R8 2.73958 -0.00000 0.00000 -0.00000 -0.00000 2.73958 R9 2.53597 0.00000 0.00000 0.00000 0.00000 2.53597 R10 2.45469 0.00000 0.00000 0.00000 0.00000 2.45469 R11 2.60314 -0.00000 0.00000 -0.00000 -0.00000 2.60314 R12 2.50150 0.00000 0.00000 0.00000 0.00000 2.50150 R13 2.50287 0.00000 0.00000 0.00000 0.00000 2.50287 R14 2.55787 -0.00000 0.00000 -0.00000 -0.00000 2.55787 R15 2.19851 0.00000 0.00000 0.00000 0.00000 2.19851 R16 2.95215 -0.00000 0.00000 -0.00000 -0.00000 2.95215 R17 2.92380 0.00000 0.00000 0.00000 0.00000 2.92380 R18 2.90084 0.00000 0.00000 0.00000 0.00000 2.90084 R19 2.89342 -0.00000 0.00000 0.00000 0.00000 2.89342 R20 2.84563 0.00000 0.00000 0.00000 0.00000 2.84563 R21 2.06782 0.00000 0.00000 -0.00000 -0.00000 2.06782 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05936 -0.00000 0.00000 -0.00000 -0.00000 2.05936 R24 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63012 -0.00000 0.00000 -0.00000 -0.00000 2.63012 R31 2.04863 -0.00000 0.00000 -0.00000 -0.00000 2.04863 R32 2.59600 -0.00000 0.00000 -0.00000 -0.00000 2.59600 R33 2.77833 -0.00000 0.00000 -0.00000 -0.00000 2.77833 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04740 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04304 0.00000 0.00000 0.00000 0.00000 2.04304 R39 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65264 0.00000 0.00000 -0.00000 -0.00000 2.65264 R41 2.65170 -0.00000 0.00000 -0.00000 -0.00000 2.65170 R42 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R43 2.61725 0.00000 0.00000 0.00000 0.00000 2.61725 R44 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R45 2.61893 -0.00000 0.00000 0.00000 0.00000 2.61893 R46 2.04864 -0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04985 -0.00000 0.00000 -0.00000 -0.00000 2.04985 R49 2.64959 -0.00000 0.00000 0.00000 0.00000 2.64959 R50 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R51 2.69969 -0.00000 0.00000 0.00000 0.00000 2.69969 A1 1.56321 -0.00000 0.00000 -0.00000 -0.00000 1.56321 A2 1.86957 0.00000 0.00000 0.00000 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0.00979 0.00000 0.00000 0.00001 0.00001 0.00980 D103 0.00347 -0.00000 0.00000 0.00000 0.00000 0.00348 D104 -3.13265 0.00000 0.00000 0.00001 0.00001 -3.13265 D105 3.13799 -0.00000 0.00000 -0.00000 -0.00000 3.13798 D106 -0.00158 0.00000 0.00000 -0.00000 -0.00000 -0.00158 D107 -0.00278 -0.00000 0.00000 -0.00000 -0.00000 -0.00278 D108 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14084 D109 -0.00185 0.00000 0.00000 -0.00000 -0.00000 -0.00185 D110 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D111 3.13437 -0.00000 0.00000 -0.00000 -0.00000 3.13437 D112 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D113 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D114 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D115 3.14000 -0.00000 0.00000 -0.00000 -0.00000 3.14000 D116 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D117 -0.00053 -0.00000 0.00000 -0.00000 -0.00000 -0.00053 D118 -3.14117 -0.00000 0.00000 0.00000 0.00000 -3.14117 D119 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D120 -0.00226 -0.00000 0.00000 -0.00000 -0.00000 -0.00226 D121 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D122 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D123 -3.14151 -0.00000 0.00000 0.00000 0.00000 -3.14151 D124 -0.00087 -0.00000 0.00000 -0.00000 -0.00000 -0.00087 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=-9.818990D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595307 2.560100 2 9 0 -3.572669 -1.272251 1.666718 3 9 0 -6.950208 -1.307324 -1.571067 4 8 0 -0.926173 0.488281 -1.189494 5 7 0 -2.337240 2.045235 0.855956 6 7 0 1.552296 -0.731093 0.280558 7 7 0 -2.056177 2.825215 -0.211359 8 7 0 -3.813780 3.660745 0.926640 9 7 0 8.536329 1.812226 -1.368954 10 6 0 -1.598768 -0.113592 -0.111401 11 6 0 -0.842051 -1.436833 0.230536 12 6 0 -1.565810 0.843145 1.104092 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675955 -2.318603 -1.010134 15 6 0 0.497081 -1.198522 0.876671 16 6 0 -3.964459 -0.998944 0.401764 17 6 0 -3.519976 -0.193056 -1.784362 18 6 0 2.634596 -0.650797 1.128937 19 6 0 -5.275869 -1.299029 0.071128 20 6 0 -4.827798 -0.476998 -2.166570 21 6 0 -3.386770 2.555519 1.518530 22 6 0 2.388950 -1.078354 2.411135 23 6 0 -5.685241 -1.026164 -1.225821 24 6 0 3.909275 -0.131163 0.612462 25 6 0 -2.971892 3.777372 -0.126812 26 6 0 5.071615 -0.109713 1.399182 27 6 0 3.974862 0.359456 -0.700555 28 6 0 6.261754 0.388687 0.895830 29 6 0 5.160098 0.859925 -1.215732 30 6 0 6.313195 0.878183 -0.418284 31 6 0 7.538589 1.392827 -0.942203 32 1 0 -1.464043 -1.965962 0.958905 33 1 0 -0.528801 1.131600 1.293852 34 1 0 -1.974404 0.369043 1.996208 35 1 0 -0.042108 -1.822174 -1.746414 36 1 0 -1.646870 -2.529400 -1.465634 37 1 0 -0.212391 -3.269225 -0.733904 38 1 0 -1.187104 1.430077 -1.201686 39 1 0 -2.826933 0.228599 -2.503492 40 1 0 -5.949626 -1.729862 0.802069 41 1 0 -5.179905 -0.279708 -3.172796 42 1 0 -3.793318 2.101922 2.411733 43 1 0 3.058313 -1.114288 3.258708 44 1 0 -3.024259 4.579914 -0.849859 45 1 0 5.054349 -0.489727 2.415195 46 1 0 3.078593 0.343233 -1.310225 47 1 0 7.153846 0.399478 1.512838 48 1 0 5.198788 1.238042 -2.231843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610431 4.273331 6.297522 0.000000 5 N 5.076687 3.631712 6.197545 2.932419 0.000000 6 N 2.562273 5.336623 8.720844 3.129015 4.813270 7 N 5.930687 4.755644 6.548146 2.773972 1.351490 8 N 7.158667 4.994026 6.384154 4.783390 2.189758 9 N 9.352237 12.859127 15.798901 9.556359 11.101307 10 C 3.861748 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673157 2.969668 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916886 4.080606 6.379936 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481545 17 C 6.260155 3.616268 3.612973 2.746981 3.657881 18 C 2.537916 6.261434 9.979455 4.399057 5.662355 19 C 6.538940 2.333991 2.345268 4.868624 4.520575 20 C 7.406454 4.111189 2.355565 4.136317 4.658347 21 C 5.961514 3.835145 6.096330 4.202547 1.341979 22 C 1.712090 6.011044 10.155305 5.138961 5.874714 23 C 7.499630 3.590307 1.341039 4.994356 4.997639 24 C 3.978994 7.641532 11.139098 5.197337 6.619285 25 C 7.073821 5.392251 6.615663 4.016513 2.090195 26 C 4.702538 8.726208 12.441096 6.559901 7.734987 27 C 4.976473 8.076612 11.085716 4.927048 6.716189 28 C 6.077493 10.003442 13.546881 7.484972 8.757194 29 C 6.293999 9.440122 12.307832 6.097664 7.868095 30 C 6.766618 10.329661 13.491597 7.290764 8.821321 31 C 8.191202 11.720459 14.751661 8.516546 10.059374 32 H 2.768307 2.329922 6.077217 3.305788 4.106430 33 H 3.272562 3.896493 7.442484 2.595915 2.072904 34 H 3.416609 2.314489 6.347777 3.355846 2.059477 35 H 4.387103 4.941330 6.929478 2.535732 5.195846 36 H 4.784281 3.885969 5.443343 3.114813 5.176261 37 H 3.821647 4.587195 7.067395 3.851739 5.940212 38 H 5.206646 4.606652 6.390867 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850436 40 H 6.940890 2.570399 2.609880 5.841366 5.225284 41 H 8.361934 5.195118 2.599135 4.755789 5.451325 42 H 5.869997 3.462482 6.119772 4.877827 2.131624 43 H 2.446471 6.821239 11.114606 6.183111 6.698342 44 H 8.006805 6.393884 7.112861 4.610724 3.131518 45 H 4.433281 8.694711 12.675493 7.051023 7.968239 46 H 4.908832 7.463998 10.167066 4.009211 6.076215 47 H 6.775795 10.857093 14.537812 8.520399 9.655088 48 H 7.117698 9.921633 12.430350 6.258097 8.183995 6 7 8 9 10 6 N 0.000000 7 N 5.090225 0.000000 8 N 6.964225 2.254399 0.000000 9 N 7.613547 10.703615 12.696927 0.000000 10 C 3.234832 2.975870 4.497713 10.392806 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562212 12 C 3.588735 2.428883 3.608840 10.445492 1.547209 13 C 4.674937 3.425755 4.407559 11.835109 1.535057 14 C 3.025091 5.385344 7.024930 10.102409 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524583 4.317598 4.691577 12.934753 2.577534 17 C 5.502847 3.704998 4.720978 12.228991 2.548756 18 C 1.377523 5.990193 7.759631 6.865595 4.443917 19 C 6.854943 5.239810 5.241084 14.231324 3.867771 20 C 6.838026 4.733851 5.264702 13.582218 3.844791 21 C 6.060426 2.199029 1.324461 12.290254 3.602469 22 C 2.315154 6.471050 7.945857 7.773982 4.816207 23 C 7.398526 5.388168 5.486581 14.502759 4.332896 24 C 2.454675 6.708611 8.609462 5.395591 5.555431 25 C 6.400037 1.323738 1.353564 11.740693 4.126174 26 C 3.744735 7.874838 9.663844 4.833288 6.839289 27 C 2.832085 6.533966 8.614476 4.833662 5.624609 28 C 4.879700 8.737879 10.593569 3.511325 7.940693 29 C 4.217400 7.546241 9.641827 3.511309 6.917337 30 C 5.073885 8.595356 10.588063 2.592014 7.979783 31 C 6.468531 9.728587 11.726563 1.163399 9.297893 32 H 3.329167 4.967446 6.097715 10.940798 2.143590 33 H 2.971086 2.732558 4.162031 9.472612 2.161034 34 H 4.073250 3.303456 3.919513 11.130257 2.194551 35 H 2.800214 5.292551 7.171689 9.324212 2.831203 36 H 4.064204 5.514766 6.981143 11.070529 2.769908 37 H 3.253515 6.388646 7.984477 10.137284 3.502508 38 H 3.791044 1.918970 4.050317 9.732377 1.934193 39 H 5.277271 3.548289 4.951696 11.529041 2.710643 40 H 7.586062 6.077393 5.799655 15.069925 4.730404 41 H 7.579705 5.307385 5.847977 13.991609 4.714263 42 H 6.414318 3.228223 2.153102 12.899524 4.011329 43 H 3.359212 7.329329 8.687067 7.745219 5.835017 44 H 7.101373 2.103291 2.150387 11.898603 4.960479 45 H 4.108444 8.273283 9.903833 5.634089 7.126649 46 H 2.452418 5.808064 7.969583 5.652280 4.850111 47 H 5.845860 9.678925 11.457238 3.494545 8.916818 48 H 4.846293 7.696492 9.852506 3.494774 7.247755 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587009 6.197632 4.757829 2.438891 23 C 5.074063 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582789 7.052455 5.333108 3.584987 25 C 5.643745 3.478775 4.235297 6.573621 6.148192 26 C 6.172392 6.711962 8.344807 6.612001 4.731267 27 C 5.224579 5.847200 7.072567 5.375680 4.124306 28 C 7.364726 7.843511 9.450383 7.687257 5.979219 29 C 6.587304 7.114752 8.343133 6.648671 5.509908 30 C 7.548364 8.024810 9.455165 7.708303 6.310055 31 C 8.922859 9.347703 10.754835 9.014325 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626444 43 H 4.948404 5.464104 7.199071 5.798115 3.498729 44 H 6.490804 4.461888 5.034051 7.289017 6.983628 45 H 6.359031 6.879102 8.609563 6.921997 4.861907 46 H 4.573186 5.258262 6.231627 4.612164 3.718028 47 H 8.303656 8.740499 10.432166 8.663667 6.875379 48 H 7.050532 7.552760 8.594974 6.975306 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299012 6.832942 4.530033 4.985246 22 C 6.664060 7.300778 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274903 9.174915 25 C 4.906911 4.337300 7.253847 5.578292 5.069977 26 C 9.134343 9.162824 2.510949 10.499935 10.528431 27 C 8.129771 7.592925 2.482733 9.429851 8.963017 28 C 10.331750 10.158942 3.780362 11.689537 11.537152 29 C 9.451415 8.762180 3.762700 10.734361 10.121735 30 C 10.479802 9.985238 4.273612 11.801956 11.358465 31 C 11.825690 11.203398 5.702207 13.133288 12.566736 32 H 2.738177 3.859478 4.307831 3.970260 4.827055 33 H 4.139902 4.491909 3.634724 5.471532 5.748346 34 H 2.893779 4.122798 4.799491 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346744 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023046 2.901098 4.936317 5.078000 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699275 4.790497 7.109228 4.386668 5.355543 43 H 7.582530 8.339971 2.220425 8.924874 9.593254 44 H 5.794325 4.888791 7.956043 6.362385 5.528005 45 H 9.254842 9.552138 2.745106 10.623701 10.892638 46 H 7.371359 6.637283 2.671093 8.625671 7.994819 47 H 11.260852 11.187185 4.655543 12.627798 12.564476 48 H 9.793115 8.846758 4.630079 11.020837 10.172416 21 22 23 24 25 21 C 0.000000 22 C 6.881913 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827611 2.538461 9.809946 0.000000 25 C 2.090980 7.665368 5.625303 7.948183 0.000000 26 C 8.869159 3.026385 11.110377 1.403718 9.062896 27 C 7.996290 3.776907 9.773097 1.403218 7.763293 28 C 9.908428 4.409872 12.216133 2.425840 9.888842 29 C 9.132370 4.958865 11.008125 2.426748 8.707841 30 C 10.032648 5.218557 12.175431 2.803577 9.731551 31 C 11.259242 6.623473 13.446250 4.232192 10.808382 32 H 4.945083 4.212170 4.845077 5.688502 6.036412 33 H 3.200939 3.826943 6.131360 4.664266 3.871316 34 H 2.646437 4.615841 5.108658 6.064869 4.137499 35 H 6.403969 4.873246 5.722727 4.902779 6.523930 36 H 6.147266 5.781238 4.315747 6.398497 6.582059 37 H 7.005553 4.632295 5.935099 5.352407 7.591965 38 H 3.674878 5.668586 5.125129 5.630424 3.138569 39 H 4.680238 7.284718 3.372950 7.430686 4.273571 40 H 5.044406 8.517359 2.162736 9.989480 6.329245 41 H 5.767355 9.439581 2.145524 9.847001 5.532923 42 H 1.081130 6.952309 5.157140 8.219123 3.150568 43 H 7.618057 1.080610 9.826928 2.948439 8.470741 44 H 3.136696 8.482507 6.216935 8.509202 1.081487 45 H 9.018316 2.729624 11.352689 2.165551 9.438775 46 H 7.395741 4.042900 8.870578 2.147512 7.057063 47 H 10.758864 5.069039 13.205108 3.408739 10.799500 48 H 9.461123 5.900688 11.162473 3.409931 8.811320 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522893 8.394714 33 H 5.737300 4.985664 6.842659 6.223776 7.057516 34 H 7.087456 6.531951 8.309364 7.839556 8.647155 35 H 6.243193 4.689283 7.183874 5.876924 7.031766 36 H 7.694160 6.366687 8.754318 7.608206 8.721880 37 H 6.515618 5.540895 7.612549 6.793061 7.738467 38 H 6.950325 5.295588 7.808300 6.372773 7.561268 39 H 8.816597 7.037906 9.704909 8.114775 9.397446 40 H 11.155679 10.252735 12.394146 11.584666 12.596346 41 H 11.226110 9.504223 12.161909 10.585109 11.875158 42 H 9.192586 8.547932 10.312014 9.739852 10.566368 43 H 2.918972 4.322933 4.254899 5.323123 5.299478 44 H 9.622576 8.174488 10.336530 8.997549 10.053711 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375617 3.252961 0.000000 34 H 10.008968 2.605516 1.778923 0.000000 35 H 8.273449 3.059628 4.266717 4.747886 0.000000 36 H 10.001525 2.495852 4.718873 4.526875 1.776026 37 H 9.047420 2.476030 4.855838 4.878031 1.774296 38 H 8.729629 4.034592 2.598107 3.460081 3.490685 39 H 10.546900 4.319926 4.529530 4.581902 3.540352 40 H 13.954412 4.494530 6.149403 4.651210 6.434443 41 H 13.020484 5.807068 6.601175 6.116757 5.550741 42 H 11.839080 4.907537 3.584446 2.546366 6.838151 43 H 6.633714 5.144525 4.666054 5.396519 5.930005 44 H 11.033576 6.968099 4.765887 5.189772 7.119254 45 H 4.581221 6.840283 5.920952 7.093406 6.713291 46 H 4.596591 5.578250 4.518411 6.038704 3.823353 47 H 2.676191 8.953779 7.720559 9.141090 8.206109 48 H 2.676153 8.052318 6.726599 8.371754 6.088313 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056556 4.951112 0.000000 41 H 4.523036 6.289801 4.769812 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348147 4.682227 43 H 6.816208 5.593050 6.662768 8.345203 9.357188 44 H 7.267650 8.338407 3.663386 4.659118 7.148420 45 H 8.007960 6.736540 7.464798 9.317944 11.190513 46 H 5.532285 4.920627 4.403315 6.025966 9.500960 47 H 9.741777 8.530456 8.831887 10.759929 13.294370 48 H 7.851352 7.200009 6.471299 8.093514 11.928965 41 42 43 44 45 41 H 0.000000 42 H 6.227500 0.000000 43 H 10.484703 7.616182 0.000000 44 H 5.801618 4.167719 9.289884 0.000000 45 H 11.662320 9.219429 2.255161 10.080960 0.000000 46 H 8.488817 8.010564 4.795825 7.443535 4.298394 47 H 13.211278 11.115158 4.702440 11.253987 2.452106 48 H 10.531202 10.157119 6.345175 8.983123 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8711327165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "Ravuconazole_APF_opt_acetonitrile.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2555 2189. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1407. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2531 2037. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20943225 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001608 -0.000001105 2 9 -0.000000019 -0.000000384 -0.000000410 3 9 -0.000000400 0.000001976 -0.000000068 4 8 -0.000000122 0.000000884 0.000000352 5 7 0.000000159 0.000000001 0.000001338 6 7 -0.000000148 -0.000000448 -0.000000671 7 7 0.000000678 0.000000537 0.000001653 8 7 0.000000739 -0.000000031 0.000002741 9 7 0.000000092 -0.000000566 0.000000065 10 6 -0.000000123 0.000000352 0.000000035 11 6 -0.000000202 0.000000008 -0.000000773 12 6 0.000000277 -0.000000492 0.000000509 13 6 -0.000000146 0.000000783 0.000000017 14 6 -0.000000464 0.000000671 -0.000001311 15 6 -0.000000063 -0.000000582 -0.000000783 16 6 -0.000000106 0.000000408 -0.000000239 17 6 -0.000000201 0.000001575 0.000000261 18 6 -0.000000041 -0.000001072 -0.000000794 19 6 -0.000000202 0.000000780 -0.000000239 20 6 -0.000000321 0.000001990 0.000000155 21 6 0.000000404 -0.000000295 0.000001799 22 6 0.000000057 -0.000001733 -0.000000831 23 6 -0.000000322 0.000001566 -0.000000025 24 6 0.000000097 -0.000000932 -0.000000536 25 6 0.000000489 0.000000299 0.000002271 26 6 0.000000110 -0.000001584 -0.000000664 27 6 -0.000000047 -0.000000219 -0.000000307 28 6 0.000000113 -0.000001471 -0.000000501 29 6 0.000000007 -0.000000124 -0.000000135 30 6 0.000000079 -0.000000744 -0.000000246 31 6 0.000000125 -0.000000610 -0.000000080 32 1 -0.000000204 -0.000000321 -0.000001026 33 1 0.000000300 -0.000000640 0.000000632 34 1 0.000000244 -0.000000833 0.000000353 35 1 -0.000000507 0.000000993 -0.000001072 36 1 -0.000000554 0.000001084 -0.000001336 37 1 -0.000000610 0.000000450 -0.000001912 38 1 0.000000086 0.000000868 0.000000898 39 1 -0.000000252 0.000001872 0.000000362 40 1 -0.000000197 0.000000466 -0.000000416 41 1 -0.000000402 0.000002617 0.000000320 42 1 0.000000596 -0.000000747 0.000001464 43 1 0.000000171 -0.000002327 -0.000001005 44 1 0.000000613 0.000000976 0.000002853 45 1 0.000000155 -0.000002139 -0.000000882 46 1 -0.000000108 0.000000256 -0.000000201 47 1 0.000000212 -0.000001962 -0.000000594 48 1 -0.000000065 0.000000455 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002853 RMS 0.000000897 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 0.000000042 Search for a local minimum. Step number 288 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 288 DE= -4.23D-11 DEPred=-9.82D-12 R= 4.31D+00 Trust test= 4.31D+00 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00134 0.00271 0.00281 0.00337 0.00500 Eigenvalues --- 0.00625 0.00948 0.01249 0.01503 0.01558 Eigenvalues --- 0.01770 0.01842 0.01958 0.02036 0.02053 Eigenvalues --- 0.02118 0.02125 0.02158 0.02168 0.02174 Eigenvalues --- 0.02184 0.02192 0.02201 0.02226 0.02233 Eigenvalues --- 0.02240 0.02263 0.02270 0.02285 0.02458 Eigenvalues --- 0.02499 0.02814 0.02955 0.04158 0.04609 Eigenvalues --- 0.04829 0.04936 0.05406 0.05455 0.05566 Eigenvalues --- 0.05609 0.05759 0.06298 0.06816 0.07162 Eigenvalues --- 0.07402 0.08479 0.08639 0.09549 0.12444 Eigenvalues --- 0.15126 0.15288 0.15784 0.15992 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16020 0.16023 0.16030 0.16590 0.17739 Eigenvalues --- 0.18082 0.19925 0.20606 0.22033 0.22325 Eigenvalues --- 0.22960 0.23161 0.23406 0.23481 0.23534 Eigenvalues --- 0.23987 0.24200 0.24650 0.24813 0.24976 Eigenvalues --- 0.25036 0.25067 0.25235 0.25489 0.25799 Eigenvalues --- 0.26100 0.27467 0.28495 0.29747 0.30591 Eigenvalues --- 0.31530 0.32721 0.33750 0.34453 0.34480 Eigenvalues --- 0.34642 0.34739 0.34918 0.35053 0.35381 Eigenvalues --- 0.35418 0.35442 0.35460 0.35503 0.35553 Eigenvalues --- 0.35585 0.35732 0.35820 0.35891 0.35967 Eigenvalues --- 0.36090 0.41360 0.41829 0.42164 0.42260 Eigenvalues --- 0.43248 0.44279 0.45153 0.45210 0.46484 Eigenvalues --- 0.46560 0.47121 0.47218 0.47496 0.47739 Eigenvalues --- 0.47953 0.48139 0.48924 0.49748 0.52145 Eigenvalues --- 0.53509 0.54563 0.55223 0.57013 0.58450 Eigenvalues --- 0.61461 0.63608 1.25640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 288 287 286 285 284 283 282 281 280 279 RFO step: Lambda=-2.68528017D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33518509D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30696 -0.00000 0.00000 -0.00000 -0.00000 3.30696 R2 3.23538 -0.00000 0.00000 -0.00000 -0.00000 3.23538 R3 2.55519 0.00000 0.00000 -0.00000 -0.00000 2.55519 R4 2.53420 0.00000 0.00000 0.00000 0.00000 2.53420 R5 2.65701 -0.00000 0.00000 -0.00000 -0.00000 2.65701 R6 1.84692 -0.00000 0.00000 0.00000 0.00000 1.84692 R7 2.55395 0.00000 0.00000 0.00000 0.00000 2.55395 R8 2.73958 0.00000 0.00000 0.00000 0.00000 2.73958 R9 2.53597 -0.00000 0.00000 -0.00000 -0.00000 2.53597 R10 2.45469 -0.00000 0.00000 -0.00000 -0.00000 2.45469 R11 2.60314 0.00000 0.00000 0.00000 0.00000 2.60314 R12 2.50150 -0.00000 0.00000 -0.00000 -0.00000 2.50150 R13 2.50287 -0.00000 0.00000 -0.00000 -0.00000 2.50287 R14 2.55787 0.00000 0.00000 0.00000 0.00000 2.55787 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19851 R16 2.95215 0.00000 0.00000 0.00000 0.00000 2.95215 R17 2.92380 -0.00000 0.00000 -0.00000 -0.00000 2.92380 R18 2.90084 -0.00000 0.00000 -0.00000 -0.00000 2.90084 R19 2.89342 0.00000 0.00000 -0.00000 -0.00000 2.89342 R20 2.84563 -0.00000 0.00000 -0.00000 -0.00000 2.84563 R21 2.06782 -0.00000 0.00000 0.00000 0.00000 2.06782 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R24 2.63797 -0.00000 0.00000 -0.00000 -0.00000 2.63797 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63012 0.00000 0.00000 0.00000 0.00000 2.63012 R31 2.04863 0.00000 0.00000 0.00000 0.00000 2.04863 R32 2.59600 0.00000 0.00000 0.00000 0.00000 2.59600 R33 2.77833 0.00000 0.00000 0.00000 0.00000 2.77833 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04740 -0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04304 -0.00000 0.00000 -0.00000 -0.00000 2.04304 R39 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65264 -0.00000 0.00000 0.00000 0.00000 2.65264 R41 2.65170 0.00000 0.00000 0.00000 0.00000 2.65170 R42 2.04371 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61725 -0.00000 0.00000 -0.00000 -0.00000 2.61725 R44 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R45 2.61893 0.00000 0.00000 -0.00000 -0.00000 2.61893 R46 2.04864 0.00000 0.00000 -0.00000 -0.00000 2.04864 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R49 2.64959 0.00000 0.00000 -0.00000 -0.00000 2.64959 R50 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R51 2.69969 -0.00000 0.00000 -0.00000 -0.00000 2.69969 A1 1.56321 0.00000 0.00000 0.00000 0.00000 1.56321 A2 1.86957 -0.00000 0.00000 -0.00000 -0.00000 1.86957 A3 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A4 1.91039 0.00000 0.00000 0.00000 0.00000 1.91039 A5 2.27437 -0.00000 0.00000 -0.00000 -0.00000 2.27437 A6 1.95691 -0.00000 0.00000 0.00000 0.00000 1.95691 A7 1.79345 -0.00000 0.00000 -0.00000 -0.00000 1.79345 A8 1.79177 0.00000 0.00000 -0.00000 -0.00000 1.79177 A9 1.87413 0.00000 0.00000 0.00000 0.00000 1.87413 A10 1.90443 -0.00000 0.00000 -0.00000 -0.00000 1.90443 A11 1.93151 -0.00000 0.00000 0.00000 0.00000 1.93151 A12 1.91931 -0.00000 0.00000 -0.00000 -0.00000 1.91931 A13 1.90833 0.00000 0.00000 0.00000 0.00000 1.90833 A14 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A15 1.94227 0.00000 0.00000 0.00000 0.00000 1.94227 A16 1.97211 -0.00000 0.00000 -0.00000 -0.00000 1.97211 A17 1.85453 -0.00000 0.00000 -0.00000 -0.00000 1.85453 A18 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A19 1.89921 -0.00000 0.00000 0.00000 0.00000 1.89921 A20 1.87172 0.00000 0.00000 -0.00000 -0.00000 1.87172 A21 1.94651 -0.00000 0.00000 -0.00000 -0.00000 1.94651 A22 1.89205 0.00000 0.00000 0.00000 0.00000 1.89205 A23 1.87690 -0.00000 0.00000 -0.00000 -0.00000 1.87690 A24 1.89632 -0.00000 0.00000 0.00000 0.00000 1.89632 A25 1.94563 0.00000 0.00000 0.00000 0.00000 1.94563 A26 1.90543 0.00000 0.00000 0.00000 0.00000 1.90543 A27 2.14799 -0.00000 0.00000 -0.00000 -0.00000 2.14799 A28 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A29 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A30 1.92604 -0.00000 0.00000 -0.00000 -0.00000 1.92604 A31 1.93093 0.00000 0.00000 0.00000 0.00000 1.93093 A32 1.91991 0.00000 0.00000 0.00000 0.00000 1.91991 A33 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89927 A34 1.89639 0.00000 0.00000 -0.00000 -0.00000 1.89639 A35 1.89053 -0.00000 0.00000 -0.00000 -0.00000 1.89053 A36 1.98159 0.00000 0.00000 -0.00000 -0.00000 1.98159 A37 2.10868 -0.00000 0.00000 0.00000 0.00000 2.10868 A38 2.19254 0.00000 0.00000 -0.00000 -0.00000 2.19254 A39 2.08306 -0.00000 0.00000 -0.00000 -0.00000 2.08306 A40 2.04180 0.00000 0.00000 0.00000 0.00000 2.04180 A41 2.15832 0.00000 0.00000 -0.00000 -0.00000 2.15832 A42 2.13449 -0.00000 0.00000 -0.00000 -0.00000 2.13449 A43 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A46 2.07766 0.00000 0.00000 -0.00000 -0.00000 2.07766 A47 2.20547 -0.00000 0.00000 0.00000 0.00000 2.20547 A48 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11041 -0.00000 0.00000 -0.00000 -0.00000 2.11041 A50 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 A51 2.06651 -0.00000 0.00000 -0.00000 -0.00000 2.06651 A52 2.12108 0.00000 0.00000 -0.00000 -0.00000 2.12108 A53 2.09560 0.00000 0.00000 0.00000 0.00000 2.09560 A54 1.92709 -0.00000 0.00000 -0.00000 -0.00000 1.92709 A55 2.14416 0.00000 0.00000 0.00000 0.00000 2.14416 A56 2.21190 0.00000 0.00000 0.00000 0.00000 2.21190 A57 1.92297 -0.00000 0.00000 -0.00000 -0.00000 1.92297 A58 2.10571 0.00000 0.00000 -0.00000 -0.00000 2.10571 A59 2.25449 0.00000 0.00000 0.00000 0.00000 2.25449 A60 2.06900 0.00000 0.00000 -0.00000 -0.00000 2.06900 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A63 2.12519 -0.00000 0.00000 0.00000 0.00000 2.12519 A64 2.08611 0.00000 0.00000 -0.00000 -0.00000 2.08611 A65 2.07189 0.00000 0.00000 -0.00000 -0.00000 2.07189 A66 2.00203 0.00000 0.00000 0.00000 0.00000 2.00203 A67 2.12300 -0.00000 0.00000 -0.00000 -0.00000 2.12300 A68 2.15814 -0.00000 0.00000 -0.00000 -0.00000 2.15814 A69 2.10989 0.00000 0.00000 0.00000 0.00000 2.10989 A70 2.10173 -0.00000 0.00000 0.00000 0.00000 2.10173 A71 2.07155 0.00000 0.00000 -0.00000 -0.00000 2.07155 A72 2.11072 -0.00000 0.00000 0.00000 0.00000 2.11072 A73 2.07413 0.00000 0.00000 -0.00000 -0.00000 2.07413 A74 2.09833 0.00000 0.00000 0.00000 0.00000 2.09833 A75 2.09136 0.00000 0.00000 0.00000 0.00000 2.09136 A76 2.09851 0.00000 0.00000 -0.00000 -0.00000 2.09851 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A79 2.09964 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09305 0.00000 0.00000 0.00000 0.00000 2.09305 A81 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A82 2.09502 -0.00000 0.00000 0.00000 0.00000 2.09502 A83 2.09616 0.00000 0.00000 0.00000 0.00000 2.09616 A84 3.14178 -0.00000 0.00000 0.00000 0.00000 3.14178 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00700 0.00000 0.00000 0.00000 0.00000 0.00700 D2 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D3 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D4 3.13416 -0.00000 0.00000 0.00001 0.00001 3.13417 D5 -2.80321 0.00000 0.00000 -0.00000 -0.00000 -2.80321 D6 -0.72353 -0.00000 0.00000 -0.00000 -0.00000 -0.72353 D7 1.39832 -0.00000 0.00000 -0.00000 -0.00000 1.39832 D8 3.11056 -0.00000 0.00000 -0.00000 -0.00000 3.11056 D9 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00062 D10 -0.98617 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 1.13171 D48 -3.09828 0.00000 0.00000 0.00000 0.00000 -3.09827 D49 0.04798 0.00000 0.00000 0.00000 0.00000 0.04798 D50 1.12400 -0.00000 0.00000 0.00000 0.00000 1.12400 D51 -2.01293 -0.00000 0.00000 0.00000 0.00000 -2.01293 D52 -0.98887 0.00000 0.00000 0.00000 0.00000 -0.98887 D53 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 D54 1.12337 -0.00000 0.00000 0.00000 0.00000 1.12337 D55 -0.97954 -0.00000 0.00000 0.00000 0.00000 -0.97954 D56 -3.06759 -0.00000 0.00000 0.00000 0.00000 -3.06759 D57 -1.07617 0.00000 0.00000 0.00000 0.00000 -1.07617 D58 3.10410 0.00000 0.00000 0.00000 0.00000 3.10410 D59 1.01605 0.00000 0.00000 0.00000 0.00000 1.01605 D60 -3.12209 0.00000 0.00000 0.00000 0.00000 -3.12209 D61 1.05818 0.00000 0.00000 0.00000 0.00000 1.05818 D62 -1.02986 0.00000 0.00000 0.00000 0.00000 -1.02986 D63 1.92777 -0.00000 0.00000 -0.00001 -0.00001 1.92775 D64 -1.24531 -0.00000 0.00000 -0.00001 -0.00001 -1.24532 D65 -2.17287 -0.00000 0.00000 -0.00001 -0.00001 -2.17289 D66 0.93724 0.00000 0.00000 -0.00001 -0.00001 0.93723 D67 -0.10992 -0.00000 0.00000 -0.00001 -0.00001 -0.10993 D68 3.00019 -0.00000 0.00000 -0.00001 -0.00001 3.00018 D69 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D70 3.14107 -0.00000 0.00000 -0.00000 -0.00000 3.14107 D71 3.13491 0.00000 0.00000 0.00000 0.00000 3.13491 D72 -0.00499 0.00000 0.00000 0.00000 0.00000 -0.00499 D73 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D74 0.00837 0.00000 0.00000 -0.00000 -0.00000 0.00837 D75 0.00433 -0.00000 0.00000 -0.00000 -0.00000 0.00433 D76 -3.12887 -0.00000 0.00000 -0.00000 -0.00000 -3.12887 D77 -3.13788 -0.00000 0.00000 -0.00000 -0.00000 -3.13788 D78 0.00365 -0.00000 0.00000 0.00000 0.00000 0.00365 D79 0.00206 -0.00000 0.00000 -0.00000 -0.00000 0.00206 D80 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D81 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D82 -3.14095 -0.00000 0.00000 0.00000 0.00000 -3.14095 D83 3.13217 0.00000 0.00000 0.00000 0.00000 3.13217 D84 -0.00792 0.00000 0.00000 0.00000 0.00000 -0.00792 D85 0.00080 0.00000 0.00000 0.00000 0.00000 0.00080 D86 -3.13714 0.00000 0.00000 -0.00001 -0.00001 -3.13714 D87 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D88 0.00103 -0.00000 0.00000 -0.00000 -0.00000 0.00102 D89 -3.06414 -0.00000 0.00000 -0.00005 -0.00005 -3.06420 D90 0.07831 -0.00000 0.00000 -0.00005 -0.00005 0.07825 D91 0.08102 -0.00000 0.00000 -0.00006 -0.00006 0.08096 D92 -3.05972 -0.00000 0.00000 -0.00005 -0.00005 -3.05977 D93 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D94 0.00178 -0.00000 0.00000 -0.00000 -0.00000 0.00178 D95 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D96 -3.13975 -0.00000 0.00000 -0.00000 -0.00000 -3.13975 D97 3.14087 -0.00000 0.00000 -0.00000 -0.00000 3.14087 D98 -0.00235 0.00000 0.00000 -0.00000 -0.00000 -0.00235 D99 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13776 0.00000 0.00000 0.00000 0.00000 3.13776 D101 -3.13727 0.00000 0.00000 -0.00000 -0.00000 -3.13727 D102 0.00980 -0.00000 0.00000 -0.00001 -0.00001 0.00979 D103 0.00348 0.00000 0.00000 -0.00000 -0.00000 0.00347 D104 -3.13265 -0.00000 0.00000 -0.00001 -0.00001 -3.13265 D105 3.13798 0.00000 0.00000 0.00000 0.00000 3.13799 D106 -0.00158 -0.00000 0.00000 0.00000 0.00000 -0.00158 D107 -0.00278 0.00000 0.00000 0.00000 0.00000 -0.00278 D108 3.14084 -0.00000 0.00000 0.00000 0.00000 3.14085 D109 -0.00185 -0.00000 0.00000 0.00000 0.00000 -0.00185 D110 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D111 3.13437 0.00000 0.00000 0.00000 0.00000 3.13437 D112 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D113 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D114 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D115 3.14000 0.00000 0.00000 0.00000 0.00000 3.14000 D116 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D117 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D118 -3.14117 0.00000 0.00000 -0.00000 -0.00000 -3.14117 D119 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D120 -0.00226 0.00000 0.00000 0.00000 0.00000 -0.00226 D121 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D122 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D123 -3.14151 0.00000 0.00000 -0.00000 -0.00000 -3.14151 D124 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.295904D-11 Optimization stopped. -- Number of steps exceeded, NStep= 288 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.75 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7121 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3521 -DE/DX = 0.0 ! ! R4 R(3,23) 1.341 -DE/DX = 0.0 ! ! R5 R(4,10) 1.406 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9774 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3515 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4497 -DE/DX = 0.0 ! ! R9 R(5,21) 1.342 -DE/DX = 0.0 ! ! R10 R(6,15) 1.299 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3775 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3237 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3245 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3536 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1634 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5622 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5472 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5351 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5311 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5058 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0942 -DE/DX = 0.0 ! ! R22 R(12,33) 1.093 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0898 -DE/DX = 0.0 ! ! R24 R(13,16) 1.396 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3971 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3853 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3918 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0841 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3737 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4702 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3871 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0834 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3863 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0842 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0811 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0806 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4037 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4032 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,28) 1.385 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0849 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3859 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0841 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4033 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0847 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4021 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4286 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.5654 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.1183 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.2022 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4575 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3119 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.1229 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7572 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6609 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3796 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.116 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6673 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9684 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.339 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.3218 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2838 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.9938 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2569 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0205 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.817 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.2417 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.5269 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.4063 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5382 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6509 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4761 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.1732 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.0706 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6706 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2583 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3538 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6341 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0029 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8201 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6549 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3191 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.537 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.8183 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.623 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3508 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9868 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6624 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2975 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8397 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8611 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5946 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0411 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3639 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3815 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9175 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.701 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4022 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5289 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0688 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4143 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8515 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.7328 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1782 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6484 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.173 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.545 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4576 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9974 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7644 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.5252 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.7103 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7081 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6388 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6525 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8879 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4204 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.691 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9355 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8392 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2253 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8264 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2358 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9377 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7766 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3004 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9229 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.8631 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0356 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1013 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0106 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.983 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4012 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.8021 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2369 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.5747 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.612 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.4552 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.1177 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.2219 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.0353 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.5031 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.0733 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -179.0108 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.3418 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -119.0818 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -1.1659 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.2583 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8475 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.2831 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 2.1278 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4448 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.7553 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2606 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5584 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3216 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9536 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.4219 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9912 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4714 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.81 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.0053 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.3579 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.3106 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.6136 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.2505 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.081 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.113 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.5239 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.1924 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.406 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.0255 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.3757 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.0592 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.5093 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.8409 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.3762 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.8077 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.8421 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.518 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.749 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.4007 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.3323 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.6583 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.6087 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.3646 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.1236 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.7598 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.6601 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 177.8517 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.2155 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8824 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.6294 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.0068 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.4522 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.3515 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.4972 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.6992 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.2986 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.8977 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.1269 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.97 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.617 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2861 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9985 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4796 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.248 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2709 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.787 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.2094 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1182 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8854 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0493 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9632 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4602 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4538 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0459 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.745 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8494 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0585 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -175.5655 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 4.4836 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 4.6389 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -175.312 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9903 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.1019 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0133 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.8945 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9584 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1346 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1264 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.7806 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.7523 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.5608 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.199 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.4879 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.7933 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0904 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.159 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9572 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1058 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9518 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.5864 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2596 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0265 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9083 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9087 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0261 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0304 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.976 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8161 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1296 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0697 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9846 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9952 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0496 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763583 -1.595307 2.560100 2 9 0 -3.572669 -1.272251 1.666718 3 9 0 -6.950208 -1.307324 -1.571067 4 8 0 -0.926173 0.488281 -1.189494 5 7 0 -2.337240 2.045235 0.855956 6 7 0 1.552296 -0.731093 0.280558 7 7 0 -2.056177 2.825215 -0.211359 8 7 0 -3.813780 3.660745 0.926640 9 7 0 8.536329 1.812226 -1.368954 10 6 0 -1.598768 -0.113592 -0.111401 11 6 0 -0.842051 -1.436833 0.230536 12 6 0 -1.565810 0.843145 1.104092 13 6 0 -3.049143 -0.441386 -0.492666 14 6 0 -0.675955 -2.318603 -1.010134 15 6 0 0.497081 -1.198522 0.876671 16 6 0 -3.964459 -0.998944 0.401764 17 6 0 -3.519976 -0.193056 -1.784362 18 6 0 2.634596 -0.650797 1.128937 19 6 0 -5.275869 -1.299029 0.071128 20 6 0 -4.827798 -0.476998 -2.166570 21 6 0 -3.386770 2.555519 1.518530 22 6 0 2.388950 -1.078354 2.411135 23 6 0 -5.685241 -1.026164 -1.225821 24 6 0 3.909275 -0.131163 0.612462 25 6 0 -2.971892 3.777372 -0.126812 26 6 0 5.071615 -0.109713 1.399182 27 6 0 3.974862 0.359456 -0.700555 28 6 0 6.261754 0.388687 0.895830 29 6 0 5.160098 0.859925 -1.215732 30 6 0 6.313195 0.878183 -0.418284 31 6 0 7.538589 1.392827 -0.942203 32 1 0 -1.464043 -1.965962 0.958905 33 1 0 -0.528801 1.131600 1.293852 34 1 0 -1.974404 0.369043 1.996208 35 1 0 -0.042108 -1.822174 -1.746414 36 1 0 -1.646870 -2.529400 -1.465634 37 1 0 -0.212391 -3.269225 -0.733904 38 1 0 -1.187104 1.430077 -1.201686 39 1 0 -2.826933 0.228599 -2.503492 40 1 0 -5.949626 -1.729862 0.802069 41 1 0 -5.179905 -0.279708 -3.172796 42 1 0 -3.793318 2.101922 2.411733 43 1 0 3.058313 -1.114288 3.258708 44 1 0 -3.024259 4.579914 -0.849859 45 1 0 5.054349 -0.489727 2.415195 46 1 0 3.078593 0.343233 -1.310225 47 1 0 7.153846 0.399478 1.512838 48 1 0 5.198788 1.238042 -2.231843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439096 0.000000 3 F 8.755115 4.678916 0.000000 4 O 4.610431 4.273331 6.297522 0.000000 5 N 5.076687 3.631712 6.197545 2.932419 0.000000 6 N 2.562273 5.336623 8.720844 3.129015 4.813270 7 N 5.930687 4.755644 6.548146 2.773972 1.351490 8 N 7.158667 4.994026 6.384154 4.783390 2.189758 9 N 9.352237 12.859127 15.798901 9.556359 11.101307 10 C 3.861748 2.898359 5.673934 1.406030 2.478236 11 C 2.833733 3.089657 6.369625 2.393664 3.840773 12 C 3.673157 2.969668 6.385353 2.407405 1.449722 13 C 5.018744 2.372205 4.138974 2.420093 2.916997 14 C 3.916886 4.080606 6.379936 2.823717 5.028443 15 C 1.749970 4.146380 7.839985 3.023243 4.307639 16 C 5.231486 1.352149 3.591915 3.738332 3.481545 17 C 6.260155 3.616268 3.612973 2.746981 3.657881 18 C 2.537916 6.261434 9.979455 4.399057 5.662355 19 C 6.538940 2.333991 2.345268 4.868624 4.520575 20 C 7.406454 4.111189 2.355565 4.136317 4.658347 21 C 5.961514 3.835145 6.096330 4.202547 1.341979 22 C 1.712090 6.011044 10.155305 5.138961 5.874714 23 C 7.499630 3.590307 1.341039 4.994356 4.997639 24 C 3.978994 7.641532 11.139098 5.197337 6.619285 25 C 7.073821 5.392251 6.615663 4.016513 2.090195 26 C 4.702538 8.726208 12.441096 6.559901 7.734987 27 C 4.976473 8.076612 11.085716 4.927048 6.716189 28 C 6.077493 10.003442 13.546881 7.484972 8.757194 29 C 6.293999 9.440122 12.307832 6.097664 7.868095 30 C 6.766618 10.329661 13.491597 7.290764 8.821321 31 C 8.191202 11.720459 14.751661 8.516546 10.059374 32 H 2.768307 2.329922 6.077217 3.305788 4.106430 33 H 3.272562 3.896493 7.442484 2.595915 2.072904 34 H 3.416609 2.314489 6.347777 3.355846 2.059477 35 H 4.387103 4.941330 6.929478 2.535732 5.195846 36 H 4.784281 3.885969 5.443343 3.114813 5.176261 37 H 3.821647 4.587195 7.067395 3.851739 5.940212 38 H 5.206646 4.606652 6.390867 0.977350 2.436210 39 H 6.469807 4.494366 4.497763 2.325277 3.850436 40 H 6.940890 2.570399 2.609880 5.841366 5.225284 41 H 8.361934 5.195118 2.599135 4.755789 5.451325 42 H 5.869997 3.462482 6.119772 4.877827 2.131624 43 H 2.446471 6.821239 11.114606 6.183111 6.698342 44 H 8.006805 6.393884 7.112861 4.610724 3.131518 45 H 4.433281 8.694711 12.675493 7.051023 7.968239 46 H 4.908832 7.463998 10.167066 4.009211 6.076215 47 H 6.775795 10.857093 14.537812 8.520399 9.655088 48 H 7.117698 9.921633 12.430350 6.258097 8.183995 6 7 8 9 10 6 N 0.000000 7 N 5.090225 0.000000 8 N 6.964225 2.254399 0.000000 9 N 7.613547 10.703615 12.696927 0.000000 10 C 3.234832 2.975870 4.497713 10.392806 0.000000 11 C 2.496691 4.453586 5.941467 10.053296 1.562212 12 C 3.588735 2.428883 3.608840 10.445492 1.547209 13 C 4.674937 3.425755 4.407559 11.835109 1.535057 14 C 3.025091 5.385344 7.024930 10.102409 2.553699 15 C 1.298968 4.888087 6.496036 8.873385 2.558503 16 C 5.524583 4.317598 4.691577 12.934753 2.577534 17 C 5.502847 3.704998 4.720978 12.228991 2.548756 18 C 1.377523 5.990193 7.759631 6.865595 4.443917 19 C 6.854943 5.239810 5.241084 14.231324 3.867771 20 C 6.838026 4.733851 5.264702 13.582218 3.844791 21 C 6.060426 2.199029 1.324461 12.290254 3.602469 22 C 2.315154 6.471050 7.945857 7.773982 4.816207 23 C 7.398526 5.388168 5.486581 14.502759 4.332896 24 C 2.454675 6.708611 8.609462 5.395591 5.555431 25 C 6.400037 1.323738 1.353564 11.740693 4.126174 26 C 3.744735 7.874838 9.663844 4.833288 6.839289 27 C 2.832085 6.533966 8.614476 4.833662 5.624609 28 C 4.879700 8.737879 10.593569 3.511325 7.940693 29 C 4.217400 7.546241 9.641827 3.511309 6.917337 30 C 5.073885 8.595356 10.588063 2.592014 7.979783 31 C 6.468531 9.728587 11.726563 1.163399 9.297893 32 H 3.329167 4.967446 6.097715 10.940798 2.143590 33 H 2.971086 2.732558 4.162031 9.472612 2.161034 34 H 4.073250 3.303456 3.919513 11.130257 2.194551 35 H 2.800214 5.292551 7.171689 9.324212 2.831203 36 H 4.064204 5.514766 6.981143 11.070529 2.769908 37 H 3.253515 6.388646 7.984477 10.137284 3.502508 38 H 3.791044 1.918970 4.050317 9.732377 1.934193 39 H 5.277271 3.548289 4.951696 11.529041 2.710643 40 H 7.586062 6.077393 5.799655 15.069925 4.730404 41 H 7.579705 5.307385 5.847977 13.991609 4.714263 42 H 6.414318 3.228223 2.153102 12.899524 4.011329 43 H 3.359212 7.329329 8.687067 7.745219 5.835017 44 H 7.101373 2.103291 2.150387 11.898603 4.960479 45 H 4.108444 8.273283 9.903833 5.634089 7.126649 46 H 2.452418 5.808064 7.969583 5.652280 4.850111 47 H 5.845860 9.678925 11.457238 3.494545 8.916818 48 H 4.846293 7.696492 9.852506 3.494774 7.247755 11 12 13 14 15 11 C 0.000000 12 C 2.546611 0.000000 13 C 2.526893 2.529809 0.000000 14 C 1.531133 3.906206 3.069811 0.000000 15 C 1.505840 2.911295 3.876085 2.488097 0.000000 16 C 3.157610 3.104847 1.395952 3.814344 4.491181 17 C 3.574644 3.638083 1.397080 3.633984 4.922277 18 C 3.675874 4.458239 5.914249 4.279830 2.220949 19 C 4.438823 4.406865 2.451882 4.834033 5.829747 20 C 4.749061 4.804224 2.442711 4.686860 6.175455 21 C 4.906465 2.533748 3.624961 6.123702 5.439586 22 C 3.914446 4.587009 6.197632 4.757829 2.438891 23 C 5.074063 5.088469 2.797945 5.177825 6.532326 24 C 4.942240 5.582789 7.052455 5.333108 3.584987 25 C 5.643745 3.478775 4.235297 6.573621 6.148192 26 C 6.172392 6.711962 8.344807 6.612001 4.731267 27 C 5.224579 5.847200 7.072567 5.375680 4.124306 28 C 7.364726 7.843511 9.450383 7.687257 5.979219 29 C 6.587304 7.114752 8.343133 6.648671 5.509908 30 C 7.548364 8.024810 9.455165 7.708303 6.310055 31 C 8.922859 9.347703 10.754835 9.014325 7.720507 32 H 1.094245 2.814697 2.635134 2.150012 2.107541 33 H 2.797430 1.092979 3.466707 4.151374 2.579911 34 H 2.767853 1.089768 2.829550 4.236450 3.133506 35 H 2.167194 4.189389 3.538462 1.091014 2.749590 36 H 2.172194 4.240769 2.696820 1.092974 3.442986 37 H 2.164318 4.703356 4.012733 1.093103 2.717556 38 H 3.223274 2.409257 2.733546 3.788215 3.750410 39 H 3.766740 3.870757 2.131121 3.653090 4.950883 40 H 5.147800 5.092094 3.427727 5.607344 6.468996 41 H 5.633701 5.710889 3.427738 5.396274 7.033532 42 H 5.098077 2.873367 3.931635 6.400639 5.626444 43 H 4.948404 5.464104 7.199071 5.798115 3.498729 44 H 6.490804 4.461888 5.034051 7.289017 6.983628 45 H 6.359031 6.879102 8.609563 6.921997 4.861907 46 H 4.573186 5.258262 6.231627 4.612164 3.718028 47 H 8.303656 8.740499 10.432166 8.663667 6.875379 48 H 7.050532 7.552760 8.594974 6.975306 6.140501 16 17 18 19 20 16 C 0.000000 17 C 2.371955 0.000000 18 C 6.648122 6.824632 0.000000 19 C 1.385340 2.783735 8.007161 0.000000 20 C 2.759369 1.391798 8.159528 2.425654 0.000000 21 C 3.770291 4.299012 6.832942 4.530033 4.985246 22 C 6.664060 7.300778 1.373746 8.017093 8.567290 23 C 2.368727 2.386296 8.654795 1.387126 1.386289 24 C 7.924211 7.806559 1.470228 9.274903 9.174915 25 C 4.906911 4.337300 7.253847 5.578292 5.069977 26 C 9.134343 9.162824 2.510949 10.499935 10.528431 27 C 8.129771 7.592925 2.482733 9.429851 8.963017 28 C 10.331750 10.158942 3.780362 11.689537 11.537152 29 C 9.451415 8.762180 3.762700 10.734361 10.121735 30 C 10.479802 9.985238 4.273612 11.801956 11.358465 31 C 11.825690 11.203398 5.702207 13.133288 12.566736 32 H 2.738177 3.859478 4.307831 3.970260 4.827055 33 H 4.139902 4.491909 3.634724 5.471532 5.748346 34 H 2.893779 4.122798 4.799491 4.169900 5.117261 35 H 4.547221 3.840707 4.099331 5.565015 4.988873 36 H 3.346744 3.011415 5.347139 4.128569 3.849931 37 H 4.530114 4.637499 4.293213 5.492591 5.581312 38 H 4.023046 2.901098 4.936317 5.078000 4.221681 39 H 3.352811 1.084089 6.617868 3.867765 2.148219 40 H 2.152991 3.867117 8.657950 1.083438 3.411888 41 H 3.843448 2.165784 8.927992 3.401657 1.084156 42 H 3.699275 4.790497 7.109228 4.386668 5.355543 43 H 7.582530 8.339971 2.220425 8.924874 9.593254 44 H 5.794325 4.888791 7.956043 6.362385 5.528005 45 H 9.254842 9.552138 2.745106 10.623701 10.892638 46 H 7.371359 6.637283 2.671093 8.625671 7.994819 47 H 11.260852 11.187185 4.655543 12.627798 12.564476 48 H 9.793115 8.846758 4.630079 11.020837 10.172416 21 22 23 24 25 21 C 0.000000 22 C 6.881913 0.000000 23 C 5.063880 8.855661 0.000000 24 C 7.827611 2.538461 9.809946 0.000000 25 C 2.090980 7.665368 5.625303 7.948183 0.000000 26 C 8.869159 3.026385 11.110377 1.403718 9.062896 27 C 7.996290 3.776907 9.773097 1.403218 7.763293 28 C 9.908428 4.409872 12.216133 2.425840 9.888842 29 C 9.132370 4.958865 11.008125 2.426748 8.707841 30 C 10.032648 5.218557 12.175431 2.803577 9.731551 31 C 11.259242 6.623473 13.446250 4.232192 10.808382 32 H 4.945083 4.212170 4.845077 5.688502 6.036412 33 H 3.200939 3.826943 6.131360 4.664266 3.871316 34 H 2.646437 4.615841 5.108658 6.064869 4.137499 35 H 6.403969 4.873246 5.722727 4.902779 6.523930 36 H 6.147266 5.781238 4.315747 6.398497 6.582059 37 H 7.005553 4.632295 5.935099 5.352407 7.591965 38 H 3.674878 5.668586 5.125129 5.630424 3.138569 39 H 4.680238 7.284718 3.372950 7.430686 4.273571 40 H 5.044406 8.517359 2.162736 9.989480 6.329245 41 H 5.767355 9.439581 2.145524 9.847001 5.532923 42 H 1.081130 6.952309 5.157140 8.219123 3.150568 43 H 7.618057 1.080610 9.826928 2.948439 8.470741 44 H 3.136696 8.482507 6.216935 8.509202 1.081487 45 H 9.018316 2.729624 11.352689 2.165551 9.438775 46 H 7.395741 4.042900 8.870578 2.147512 7.057063 47 H 10.758864 5.069039 13.205108 3.408739 10.799500 48 H 9.461123 5.900688 11.162473 3.409931 8.811320 26 27 28 29 30 26 C 0.000000 27 C 2.414929 0.000000 28 C 1.384990 2.789117 0.000000 29 C 2.790305 1.385879 2.427840 0.000000 30 C 2.412600 2.411753 1.403264 1.402101 0.000000 31 C 3.718289 3.718387 2.452952 2.452758 1.428615 32 H 6.808401 6.143538 8.076898 7.522893 8.394714 33 H 5.737300 4.985664 6.842659 6.223776 7.057516 34 H 7.087456 6.531951 8.309364 7.839556 8.647155 35 H 6.243193 4.689283 7.183874 5.876924 7.031766 36 H 7.694160 6.366687 8.754318 7.608206 8.721880 37 H 6.515618 5.540895 7.612549 6.793061 7.738467 38 H 6.950325 5.295588 7.808300 6.372773 7.561268 39 H 8.816597 7.037906 9.704909 8.114775 9.397446 40 H 11.155679 10.252735 12.394146 11.584666 12.596346 41 H 11.226110 9.504223 12.161909 10.585109 11.875158 42 H 9.192586 8.547932 10.312014 9.739852 10.566368 43 H 2.918972 4.322933 4.254899 5.323123 5.299478 44 H 9.622576 8.174488 10.336530 8.997549 10.053711 45 H 1.084893 3.405041 2.130237 3.875097 3.388875 46 H 3.393845 1.084093 3.873146 2.146756 3.397702 47 H 2.146597 3.873842 1.084732 3.410592 2.159881 48 H 3.875171 2.148197 3.410812 1.084873 2.158794 31 32 33 34 35 31 C 0.000000 32 H 9.795052 0.000000 33 H 8.375617 3.252961 0.000000 34 H 10.008968 2.605516 1.778923 0.000000 35 H 8.273449 3.059628 4.266717 4.747886 0.000000 36 H 10.001525 2.495852 4.718873 4.526875 1.776026 37 H 9.047420 2.476030 4.855838 4.878031 1.774296 38 H 8.729629 4.034592 2.598107 3.460081 3.490685 39 H 10.546900 4.319926 4.529530 4.581902 3.540352 40 H 13.954412 4.494530 6.149403 4.651210 6.434443 41 H 13.020484 5.807068 6.601175 6.116757 5.550741 42 H 11.839080 4.907537 3.584446 2.546366 6.838151 43 H 6.633714 5.144525 4.666054 5.396519 5.930005 44 H 11.033576 6.968099 4.765887 5.189772 7.119254 45 H 4.581221 6.840283 5.920952 7.093406 6.713291 46 H 4.596591 5.578250 4.518411 6.038704 3.823353 47 H 2.676191 8.953779 7.720559 9.141090 8.206109 48 H 2.676153 8.052318 6.726599 8.371754 6.088313 36 37 38 39 40 36 H 0.000000 37 H 1.772145 0.000000 38 H 3.994811 4.822066 0.000000 39 H 3.174313 4.711905 2.413978 0.000000 40 H 4.929041 6.135529 6.056556 4.951112 0.000000 41 H 4.523036 6.289801 4.769812 2.498563 4.300578 42 H 6.410177 7.181037 4.505611 5.348147 4.682227 43 H 6.816208 5.593050 6.662768 8.345203 9.357188 44 H 7.267650 8.338407 3.663386 4.659118 7.148420 45 H 8.007960 6.736540 7.464798 9.317944 11.190513 46 H 5.532285 4.920627 4.403315 6.025966 9.500960 47 H 9.741777 8.530456 8.831887 10.759929 13.294370 48 H 7.851352 7.200009 6.471299 8.093514 11.928965 41 42 43 44 45 41 H 0.000000 42 H 6.227500 0.000000 43 H 10.484703 7.616182 0.000000 44 H 5.801618 4.167719 9.289884 0.000000 45 H 11.662320 9.219429 2.255161 10.080960 0.000000 46 H 8.488817 8.010564 4.795825 7.443535 4.298394 47 H 13.211278 11.115158 4.702440 11.253987 2.452106 48 H 10.531202 10.157119 6.345175 8.983123 4.959940 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.478969 4.306748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2743425 0.0623746 0.0594906 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01061 -24.77502 -24.76530 -19.19447 -14.47624 Alpha occ. eigenvalues -- -14.41235 -14.38106 -14.37882 -14.37444 -10.31487 Alpha occ. eigenvalues -- -10.31107 -10.30095 -10.29083 -10.28835 -10.27086 Alpha occ. eigenvalues -- -10.26863 -10.26485 -10.26421 -10.26397 -10.25511 Alpha occ. eigenvalues -- -10.25015 -10.24349 -10.24226 -10.24147 -10.23735 Alpha occ. eigenvalues -- -10.23450 -10.23342 -10.23191 -10.23034 -10.22659 Alpha occ. eigenvalues -- -10.20327 -8.02706 -5.97347 -5.96982 -5.96722 Alpha occ. eigenvalues -- -1.26032 -1.25390 -1.12091 -1.05870 -0.99929 Alpha occ. eigenvalues -- -0.93849 -0.93385 -0.89924 -0.89807 -0.87592 Alpha occ. eigenvalues -- -0.84507 -0.82789 -0.81767 -0.79016 -0.78397 Alpha occ. eigenvalues -- -0.78214 -0.76352 -0.74642 -0.68976 -0.67438 Alpha occ. eigenvalues -- -0.65638 -0.65496 -0.65275 -0.64155 -0.62280 Alpha occ. eigenvalues -- -0.61563 -0.60359 -0.58108 -0.57459 -0.56143 Alpha occ. eigenvalues -- -0.55613 -0.55102 -0.53377 -0.53079 -0.51190 Alpha occ. eigenvalues -- -0.50830 -0.49832 -0.49124 -0.48803 -0.48025 Alpha occ. eigenvalues -- -0.47815 -0.47007 -0.46192 -0.45879 -0.45332 Alpha occ. eigenvalues -- -0.44975 -0.44658 -0.44408 -0.44177 -0.43683 Alpha occ. eigenvalues -- -0.42597 -0.41559 -0.41399 -0.40261 -0.39991 Alpha occ. eigenvalues -- -0.38840 -0.38627 -0.38236 -0.37802 -0.37466 Alpha occ. eigenvalues -- -0.37194 -0.37053 -0.36890 -0.36453 -0.35682 Alpha occ. eigenvalues -- -0.34701 -0.33647 -0.31562 -0.30912 -0.30461 Alpha occ. eigenvalues -- -0.30086 -0.29404 -0.28712 -0.28271 -0.28144 Alpha occ. eigenvalues -- -0.27327 -0.25878 -0.23841 Alpha virt. eigenvalues -- -0.06641 -0.03161 -0.01668 -0.01484 -0.00633 Alpha virt. eigenvalues -- -0.00257 0.01463 0.03101 0.03588 0.04279 Alpha virt. eigenvalues -- 0.08308 0.08912 0.10182 0.10741 0.10907 Alpha virt. eigenvalues -- 0.12582 0.13051 0.13136 0.13963 0.14662 Alpha virt. eigenvalues -- 0.14971 0.15293 0.15729 0.15868 0.16880 Alpha virt. eigenvalues -- 0.17306 0.17688 0.17792 0.18220 0.18563 Alpha virt. eigenvalues -- 0.19031 0.20050 0.20240 0.20946 0.21480 Alpha virt. eigenvalues -- 0.21863 0.22269 0.22870 0.23698 0.24408 Alpha virt. eigenvalues -- 0.25094 0.25501 0.26147 0.26860 0.27521 Alpha virt. eigenvalues -- 0.29011 0.30178 0.30240 0.31004 0.32297 Alpha virt. eigenvalues -- 0.33145 0.33554 0.34483 0.35445 0.36813 Alpha virt. eigenvalues -- 0.37690 0.38387 0.39035 0.40211 0.40560 Alpha virt. eigenvalues -- 0.43456 0.43795 0.44958 0.45335 0.48344 Alpha virt. eigenvalues -- 0.48855 0.50081 0.50434 0.51038 0.51911 Alpha virt. eigenvalues -- 0.52084 0.52739 0.52780 0.53452 0.54191 Alpha virt. eigenvalues -- 0.54379 0.54580 0.54898 0.55106 0.56311 Alpha virt. eigenvalues -- 0.57122 0.57484 0.57622 0.58454 0.58568 Alpha virt. eigenvalues -- 0.59008 0.59232 0.59432 0.59899 0.60325 Alpha virt. eigenvalues -- 0.60862 0.61185 0.62032 0.62237 0.62960 Alpha virt. eigenvalues -- 0.63750 0.64842 0.65060 0.65706 0.65752 Alpha virt. eigenvalues -- 0.65902 0.66094 0.66523 0.66649 0.67818 Alpha virt. eigenvalues -- 0.68735 0.70010 0.71214 0.71446 0.72682 Alpha virt. eigenvalues -- 0.72855 0.73937 0.74614 0.74880 0.76002 Alpha virt. eigenvalues -- 0.77026 0.77628 0.78369 0.78604 0.79099 Alpha virt. eigenvalues -- 0.79358 0.80084 0.80159 0.80851 0.80996 Alpha virt. eigenvalues -- 0.81963 0.82215 0.82862 0.83159 0.83941 Alpha virt. eigenvalues -- 0.84173 0.84425 0.84720 0.85826 0.86454 Alpha virt. eigenvalues -- 0.87135 0.87283 0.87958 0.88209 0.88761 Alpha virt. eigenvalues -- 0.89194 0.89849 0.90402 0.90765 0.91706 Alpha virt. eigenvalues -- 0.92653 0.93408 0.94219 0.95194 0.95508 Alpha virt. eigenvalues -- 0.95736 0.96186 0.97634 0.98192 0.98974 Alpha virt. eigenvalues -- 0.99491 0.99929 1.00576 1.01910 1.02795 Alpha virt. eigenvalues -- 1.03958 1.05068 1.05514 1.07329 1.09383 Alpha virt. eigenvalues -- 1.10547 1.11863 1.12845 1.13558 1.14131 Alpha virt. eigenvalues -- 1.15068 1.15826 1.16739 1.17231 1.17907 Alpha virt. eigenvalues -- 1.18688 1.19245 1.21134 1.22080 1.22194 Alpha virt. eigenvalues -- 1.22859 1.23300 1.25378 1.26034 1.27914 Alpha virt. eigenvalues -- 1.28199 1.28692 1.30201 1.30714 1.31332 Alpha virt. eigenvalues -- 1.32798 1.33354 1.34138 1.35062 1.35915 Alpha virt. eigenvalues -- 1.36413 1.37057 1.37267 1.37611 1.37812 Alpha virt. eigenvalues -- 1.38171 1.39062 1.39392 1.40155 1.41438 Alpha virt. eigenvalues -- 1.42795 1.43119 1.43575 1.44479 1.45508 Alpha virt. eigenvalues -- 1.46713 1.47451 1.48475 1.49286 1.49899 Alpha virt. eigenvalues -- 1.51471 1.51876 1.52017 1.53260 1.54334 Alpha virt. eigenvalues -- 1.56867 1.58317 1.59986 1.62517 1.63279 Alpha virt. eigenvalues -- 1.64677 1.65902 1.67953 1.68787 1.70505 Alpha virt. eigenvalues -- 1.71916 1.73420 1.74819 1.74994 1.75562 Alpha virt. eigenvalues -- 1.76340 1.76876 1.77203 1.77979 1.79714 Alpha virt. eigenvalues -- 1.80118 1.80475 1.80985 1.81457 1.81719 Alpha virt. eigenvalues -- 1.81952 1.83061 1.84764 1.85528 1.86091 Alpha virt. eigenvalues -- 1.87055 1.88305 1.89357 1.89991 1.90913 Alpha virt. eigenvalues -- 1.91531 1.91931 1.92411 1.92967 1.93312 Alpha virt. eigenvalues -- 1.93408 1.94074 1.95131 1.95762 1.96518 Alpha virt. eigenvalues -- 1.96611 1.97650 1.97967 1.98158 2.00085 Alpha virt. eigenvalues -- 2.00496 2.00911 2.02851 2.03766 2.05164 Alpha virt. eigenvalues -- 2.05228 2.06145 2.06243 2.06553 2.08213 Alpha virt. eigenvalues -- 2.08343 2.09784 2.10681 2.11426 2.12326 Alpha virt. eigenvalues -- 2.12523 2.12970 2.14439 2.15251 2.16286 Alpha virt. eigenvalues -- 2.17556 2.18344 2.19973 2.21352 2.22223 Alpha virt. eigenvalues -- 2.22895 2.24117 2.24616 2.25921 2.26121 Alpha virt. eigenvalues -- 2.26788 2.27386 2.27948 2.28442 2.29638 Alpha virt. eigenvalues -- 2.30005 2.30984 2.31095 2.32068 2.33325 Alpha virt. eigenvalues -- 2.34736 2.35201 2.36061 2.37116 2.38153 Alpha virt. eigenvalues -- 2.38795 2.40014 2.40063 2.40931 2.41316 Alpha virt. eigenvalues -- 2.42139 2.43949 2.45373 2.45853 2.46975 Alpha virt. eigenvalues -- 2.47981 2.49061 2.49226 2.50060 2.50351 Alpha virt. eigenvalues -- 2.50885 2.52777 2.53774 2.54373 2.55904 Alpha virt. eigenvalues -- 2.57081 2.57300 2.57961 2.58542 2.58893 Alpha virt. eigenvalues -- 2.59210 2.59393 2.60315 2.61218 2.61407 Alpha virt. eigenvalues -- 2.61749 2.64169 2.64765 2.65870 2.66347 Alpha virt. eigenvalues -- 2.67735 2.68571 2.68970 2.69155 2.70334 Alpha virt. eigenvalues -- 2.71966 2.73180 2.75241 2.76043 2.76386 Alpha virt. eigenvalues -- 2.77469 2.78665 2.79584 2.80609 2.82469 Alpha virt. eigenvalues -- 2.83402 2.83639 2.84453 2.87119 2.89020 Alpha virt. eigenvalues -- 2.90199 2.91615 2.91779 2.94208 2.94513 Alpha virt. eigenvalues -- 2.96767 2.98376 3.01680 3.04554 3.05560 Alpha virt. eigenvalues -- 3.06011 3.07307 3.09158 3.10927 3.13353 Alpha virt. eigenvalues -- 3.14297 3.18555 3.19192 3.19997 3.20358 Alpha virt. eigenvalues -- 3.24444 3.26269 3.27002 3.31358 3.32503 Alpha virt. eigenvalues -- 3.36281 3.36978 3.39613 3.40941 3.46213 Alpha virt. eigenvalues -- 3.47508 3.48310 3.48686 3.50571 3.52641 Alpha virt. eigenvalues -- 3.55014 3.56752 3.57778 3.78832 3.80057 Alpha virt. eigenvalues -- 3.84417 3.97529 4.03381 4.06577 4.08000 Alpha virt. eigenvalues -- 4.09339 4.11000 4.14864 4.15602 4.16426 Alpha virt. eigenvalues -- 4.18102 4.19615 4.23271 4.29319 4.32829 Alpha virt. eigenvalues -- 4.36770 4.37967 4.42200 4.43543 4.43983 Alpha virt. eigenvalues -- 4.44795 4.49121 4.53472 4.59993 4.64795 Alpha virt. eigenvalues -- 4.65061 4.76617 4.87503 4.91781 5.31908 Alpha virt. eigenvalues -- 5.71367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.334817 -0.000069 -0.000000 0.000011 0.000014 -0.083297 2 F -0.000069 9.099061 -0.000001 0.000014 -0.000393 -0.000000 3 F -0.000000 -0.000001 9.085698 0.000000 -0.000000 -0.000000 4 O 0.000011 0.000014 0.000000 8.234595 -0.005571 0.003547 5 N 0.000014 -0.000393 -0.000000 -0.005571 6.758209 0.000006 6 N -0.083297 -0.000000 -0.000000 0.003547 0.000006 6.905326 7 N -0.000001 -0.000003 -0.000000 -0.019291 0.257576 0.000003 8 N 0.000000 0.000001 -0.000000 -0.000018 -0.074969 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001916 0.001071 0.000000 0.223478 -0.035791 -0.003328 11 C -0.064588 -0.006701 -0.000000 -0.064192 0.003741 -0.062914 12 C 0.002529 -0.003770 -0.000000 -0.043951 0.227318 -0.003278 13 C -0.000195 -0.059139 0.000023 -0.055274 -0.009067 0.000029 14 C 0.003270 0.000091 -0.000000 -0.003162 -0.000081 -0.006186 15 C 0.294558 0.000000 0.000000 -0.003248 0.000306 0.437894 16 C -0.000062 0.273178 0.003349 0.003076 -0.000231 -0.000001 17 C 0.000004 0.002958 0.003239 -0.007432 0.001099 0.000001 18 C -0.087526 0.000000 -0.000000 0.000316 -0.000004 0.428384 19 C -0.000001 -0.037038 -0.037136 -0.000052 -0.000045 0.000000 20 C -0.000000 -0.000017 -0.041054 0.000949 -0.000002 0.000000 21 C -0.000001 0.000024 0.000000 -0.000232 0.385290 -0.000000 22 C 0.317691 0.000000 0.000000 -0.000010 -0.000000 -0.112118 23 C -0.000000 0.002565 0.286492 -0.000016 0.000014 0.000000 24 C 0.003166 0.000000 -0.000000 0.000013 -0.000000 -0.066503 25 C 0.000000 -0.000000 0.000000 0.000307 -0.107997 -0.000000 26 C 0.000270 0.000000 0.000000 0.000000 0.000000 0.004855 27 C 0.000149 -0.000000 0.000000 -0.000057 0.000000 -0.008588 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000115 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000799 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001114 0.014516 0.000000 0.003162 -0.000011 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-0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000006 0.000000 0.000253 -0.000000 -0.000000 5 N 0.000000 0.004925 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003889 -0.000000 0.000012 0.017440 0.000001 -0.000003 7 N 0.000000 -0.046852 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.039807 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000528 0.000521 10 C 0.000001 0.000002 -0.000000 0.000002 -0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000061 0.000000 0.000000 12 C 0.000000 -0.000126 0.000000 -0.000000 -0.000000 0.000000 13 C -0.000000 0.000003 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000007 -0.000000 -0.000000 15 C 0.002421 -0.000000 0.000001 -0.000426 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000009 -0.000000 0.000000 0.000000 0.000000 18 C -0.005136 0.000000 -0.010438 -0.010806 -0.000163 -0.000155 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005851 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363524 -0.000000 0.004493 0.000666 0.000004 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005852 0.000000 -0.033709 -0.040845 0.002605 0.002831 25 C 0.000000 0.404189 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002380 -0.000000 0.374404 0.004478 -0.027446 0.000457 27 C -0.000187 0.000000 0.004506 0.376363 0.000529 -0.027786 28 C 0.000082 0.000000 -0.032309 0.000429 0.380037 0.003831 29 C 0.000002 -0.000000 0.000489 -0.033931 0.003750 0.380686 30 C 0.000000 -0.000000 0.003400 0.003597 -0.039381 -0.040268 31 C 0.000000 0.000000 -0.000198 -0.000182 -0.005270 -0.005426 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000003 -0.000000 0.000014 0.000000 -0.000000 34 H 0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000170 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000031 -0.000000 0.000004 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000097 -0.000000 -0.000000 0.000000 0.000000 43 H 0.461265 -0.000000 0.002251 -0.000009 -0.000001 0.000000 44 H -0.000000 0.495153 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002251 -0.000000 0.531149 -0.000129 -0.004219 0.000014 46 H -0.000009 -0.000000 -0.000129 0.520771 0.000014 -0.004232 47 H -0.000001 0.000000 -0.004219 0.000014 0.515693 -0.000128 48 H 0.000000 0.000000 0.000014 -0.004232 -0.000128 0.517328 Mulliken charges: 1 1 S 0.310478 2 F -0.298795 3 F -0.298008 4 O -0.583721 5 N -0.284930 6 N -0.468604 7 N -0.329143 8 N -0.517215 9 N -0.540860 10 C 0.215492 11 C -0.149584 12 C -0.113960 13 C -0.008785 14 C -0.382036 15 C 0.035389 16 C 0.339113 17 C -0.153806 18 C 0.255320 19 C -0.241297 20 C -0.191526 21 C 0.277576 22 C -0.391862 23 C 0.360766 24 C 0.054733 25 C 0.209520 26 C -0.158273 27 C -0.148620 28 C -0.117956 29 C -0.111579 30 C 0.037556 31 C 0.281014 32 H 0.164295 33 H 0.198142 34 H 0.185190 35 H 0.160591 36 H 0.145118 37 H 0.146384 38 H 0.351270 39 H 0.161683 40 H 0.180006 41 H 0.166420 42 H 0.200878 43 H 0.204472 44 H 0.176777 45 H 0.160309 46 H 0.166292 47 H 0.173448 48 H 0.172329 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.310478 2 F -0.298795 3 F -0.298008 4 O -0.232451 5 N -0.284930 6 N -0.468604 7 N -0.329143 8 N -0.517215 9 N -0.540860 10 C 0.215492 11 C 0.014711 12 C 0.269372 13 C -0.008785 14 C 0.070056 15 C 0.035389 16 C 0.339113 17 C 0.007877 18 C 0.255320 19 C -0.061291 20 C -0.025107 21 C 0.478454 22 C -0.187390 23 C 0.360766 24 C 0.054733 25 C 0.386297 26 C 0.002037 27 C 0.017672 28 C 0.055493 29 C 0.060750 30 C 0.037556 31 C 0.281014 Electronic spatial extent (au): = 17470.7159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3014 Y= -3.9964 Z= 5.2946 Tot= 8.4917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.6709 YY= -192.1010 ZZ= -163.8958 XY= -11.0303 XZ= 23.7615 YZ= -5.3381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4483 YY= 10.1216 ZZ= 38.3268 XY= -11.0303 XZ= 23.7615 YZ= -5.3381 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -563.3166 YYY= -97.6460 ZZZ= -67.6476 XYY= -7.2879 XXY= -244.0605 XXZ= 186.9596 XZZ= -3.1820 YZZ= -19.9600 YYZ= -48.3188 XYZ= 44.0385 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25335.5816 YYYY= -3014.7445 ZZZZ= -1920.4825 XXXY= -1774.8450 XXXZ= 1244.0602 YYYX= -248.7359 YYYZ= -17.6466 ZZZX= -135.1325 ZZZY= 84.7604 XXYY= -4166.0524 XXZZ= -3259.6754 YYZZ= -846.2063 XXYZ= 144.3305 YYXZ= 49.2712 ZZXY= -205.1961 N-N= 3.090871132717D+03 E-N=-1.038171641100D+04 KE= 1.781230940014D+03 LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/exp_soft/local/skylake/gaussian/A.03/g16/l9999.exe at Thu Aug 14 17:20:49 2025. Job cpu time: 1 days 17 hours 35 minutes 50.6 seconds. Elapsed time: 0 days 5 hours 23 minutes 36.7 seconds. File lengths (MBytes): RWF= 397 Int= 0 D2E= 0 Chk= 29 Scr= 1 Error: segmentation violation rax 0000000000000000, rbx ffffffffffffffff, rcx 0000146942ed2e2b rdx 0000000000000000, rsp 00007ffddebb1e48, rbp 00007ffddebb23c0 rsi 000000000000000b, rdi 0000000000017f6b, r8 0000146848e6f000 r9 00007ffddebb1560, r10 0000146942ea6ec0, r11 0000000000000206 r12 00007ffddebb2408, r13 0000000000000000, r14 0000000000000000 r15 00000000000003e6 /lib64/libc.so.6(+0x3ebf0) [0x146942ed2bf0] /lib64/libc.so.6(kill+0xb) [0x146942ed2e2b] /opt/exp_soft/local/skylake/gaussian/A.03/g16/l9999.exe() [0x43bb37] /opt/exp_soft/local/skylake/gaussian/A.03/g16/l9999.exe() [0x4525a1] /opt/exp_soft/local/skylake/gaussian/A.03/g16/l9999.exe() [0x481e91] /opt/exp_soft/local/skylake/gaussian/A.03/g16/l9999.exe() [0x475d89] /opt/exp_soft/local/skylake/gaussian/A.03/g16/l9999.exe() [0x407d0e] /opt/exp_soft/local/skylake/gaussian/A.03/g16/l9999.exe() [0x403330] /opt/exp_soft/local/skylake/gaussian/A.03/g16/l9999.exe() [0x40326d] /lib64/libc.so.6(+0x295d0) [0x146942ebd5d0] /lib64/libc.so.6(__libc_start_main+0x80) [0x146942ebd680] /opt/exp_soft/local/skylake/gaussian/A.03/g16/l9999.exe() [0x403169]